
     Program PWSCF v.6.7MaX starts on 13Jan2021 at 14:32:49 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI), running on    12 processors

     MPI processes distributed on     1 nodes
     R & G space division:  proc/nbgrp/npool/nimage =      12
 WARNING: VELOCITIES FROM INPUT FILE WILL BE IGNORED
 Using CP units for velocities
     Message from routine scan_end:
     No INFO block end statement, possibly corrupted file
 After first step from input file, I will read from the CPV trajectory traj
 SKIPPING STEP FROM INPUT FILE
 STEP       953008   92.0659424800000     

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     a serial algorithm will be used

 
     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min        1594    1594    397               166158   166158   20754
     Max        1596    1596    400               166168   166168   20760
     Sum       19149   19149   4785              1993993  1993993  249087
 


     bravais-lattice index     =            1
     lattice parameter (alat)  =      29.3220  a.u.
     unit-cell volume          =   25210.5465 (a.u.)^3
     number of atoms/cell      =          375
     number of atomic types    =            2
     number of electrons       =      1000.00
     number of Kohn-Sham states=          500
     kinetic-energy cutoff     =      70.0000  Ry
     charge density cutoff     =     280.0000  Ry
     scf convergence threshold =      1.0E-11
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     energy convergence thresh.=      0.0E+00
     force convergence thresh. =      0.0E+00
     Exchange-correlation=  SLA  PW   PBX  PBC
                           (   1   4   3   4   0   0   0)
     nstep                     =           50


     celldm(1)=  29.322034  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   1.000000   0.000000   0.000000 )  
               a(2) = (   0.000000   1.000000   0.000000 )  
               a(3) = (   0.000000   0.000000   1.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000  0.000000  0.000000 )  
               b(2) = (  0.000000  1.000000  0.000000 )  
               b(3) = (  0.000000  0.000000  1.000000 )  


     PseudoPot. # 1 for H  read from file:
     ../pseudo/H_HSCV_PBE-1.0.upf
     MD5 check sum: 9381039c3e76055a91507fe4cf572eb6
     Pseudo is Norm-conserving, Zval =  1.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 2000 points,  0 beta functions with: 

     PseudoPot. # 2 for O  read from file:
     ../pseudo/O_HSCV_PBE-1.0.upf
     MD5 check sum: d1ac96ff7cc4673fd84f2420bd578511
     Pseudo is Norm-conserving, Zval =  6.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of 2000 points,  1 beta functions with: 
                l(1) =   0

     atomic species   valence    mass     pseudopotential
        H              1.00     1.00000     H ( 1.00)
        O              6.00    16.00000     O ( 1.00)

     No symmetry found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           H   tau(   1) = (   0.6131426   0.6454365   0.3043490  )
         2           H   tau(   2) = (   0.6894642   1.8044522   0.6674643  )
         3           H   tau(   3) = (   0.0208298  -0.5107899   0.4001688  )
         4           H   tau(   4) = (   0.5975841   0.5780845  -0.8735436  )
         5           H   tau(   5) = (   0.6111357   1.7627276   0.7113587  )
         6           H   tau(   6) = (   0.0954797   0.8099393  -0.3097134  )
         7           H   tau(   7) = (   1.2458665  -0.2858545  -0.0675799  )
         8           H   tau(   8) = (   0.8600780  -0.9248047  -0.3516261  )
         9           H   tau(   9) = (   1.2864356  -0.3315598   0.0129049  )
        10           H   tau(  10) = (  -0.5422800  -0.9248829   0.0602969  )
        11           H   tau(  11) = (   0.7732746   0.8754508  -0.0410538  )
        12           H   tau(  12) = (   0.6231179   0.3976597   1.1449783  )
        13           H   tau(  13) = (   0.1010222  -0.4500429   0.3900729  )
        14           H   tau(  14) = (   0.5380720   0.5823792  -0.9569601  )
        15           H   tau(  15) = (   0.2471332  -0.5635776  -1.5670735  )
        16           H   tau(  16) = (   0.1509033   0.8333787  -0.3891301  )
        17           H   tau(  17) = (   0.3980066   0.9366882   0.1038810  )
        18           H   tau(  18) = (   0.3190923   0.9935043   0.0891571  )
        19           H   tau(  19) = (   1.4075934   0.0757430   1.3023743  )
        20           H   tau(  20) = (   0.5027457  -0.3663566   0.4327238  )
        21           H   tau(  21) = (  -0.4877579  -0.8601726   0.0130269  )
        22           H   tau(  22) = (   0.6656965   0.8822014   0.2791387  )
        23           H   tau(  23) = (   0.3449982  -0.5498005  -1.5424132  )
        24           H   tau(  24) = (  -0.5802698   0.8215517  -0.6436230  )
        25           H   tau(  25) = (  -0.5741957   0.9219024  -0.6189805  )
        26           H   tau(  26) = (   0.5420016  -0.4594167   0.3983097  )
        27           H   tau(  27) = (   0.6778694   0.8819917  -0.0739436  )
        28           H   tau(  28) = (   1.2251997  -0.2437009   0.7787609  )
        29           H   tau(  29) = (  -0.6576244  -0.2343707  -0.7631803  )
        30           H   tau(  30) = (  -0.7045560  -0.1510495  -0.7389926  )
        31           H   tau(  31) = (  -0.1306764   0.1255358   1.0187192  )
        32           H   tau(  32) = (   0.5284428  -0.1260503  -0.9145776  )
        33           H   tau(  33) = (  -0.8066208   1.0446864  -0.2312109  )
        34           H   tau(  34) = (  -0.0774902   0.2107361   1.0304514  )
        35           H   tau(  35) = (   0.2340252   0.7940178   1.0453780  )
        36           H   tau(  36) = (  -0.1008134  -0.5346545   1.8381642  )
        37           H   tau(  37) = (  -0.8516849  -0.1300285   0.2714456  )
        38           H   tau(  38) = (  -0.5430577  -0.3790188  -0.1811998  )
        39           H   tau(  39) = (   0.4744788  -0.2116727  -0.8963834  )
        40           H   tau(  40) = (  -0.1312589  -0.4563278   1.9045341  )
        41           H   tau(  41) = (   1.3572746   0.0383678   1.2276020  )
        42           H   tau(  42) = (  -0.1799378   0.6177692  -0.7115540  )
        43           H   tau(  43) = (  -0.2662207   0.6370522  -0.7543299  )
        44           H   tau(  44) = (  -0.1497436   0.4716584   1.3492730  )
        45           H   tau(  45) = (  -0.9050654  -0.2029417   0.2227655  )
        46           H   tau(  46) = (   0.1813641   0.8389681   1.1216319  )
        47           H   tau(  47) = (   0.8079047  -0.7478732   0.8116874  )
        48           H   tau(  48) = (  -0.4648603   0.4907290   1.1711641  )
        49           H   tau(  49) = (   1.5903224   1.4975949   0.9660179  )
        50           H   tau(  50) = (   0.2872746   0.2405709   1.5703039  )
        51           H   tau(  51) = (   1.5285305   1.5409918   0.8976502  )
        52           H   tau(  52) = (  -0.4857205   0.3869539   1.2074806  )
        53           H   tau(  53) = (   0.1952080   0.2231527   0.9502849  )
        54           H   tau(  54) = (   0.0369383   0.3647874   0.7538249  )
        55           H   tau(  55) = (  -0.0236389   0.3174529   0.8105336  )
        56           H   tau(  56) = (   0.1958599   0.2946451   1.5818719  )
        57           H   tau(  57) = (  -0.0770468  -0.1513144   1.0022928  )
        58           H   tau(  58) = (   0.0423609  -1.3012244   0.4733635  )
        59           H   tau(  59) = (  -0.3320492   1.1105835   0.7270044  )
        60           H   tau(  60) = (   0.5566252  -0.0412265   0.8921136  )
        61           H   tau(  61) = (  -0.4157177   1.0841069   0.6779888  )
        62           H   tau(  62) = (   0.2575366   0.2406859   0.7234870  )
        63           H   tau(  63) = (   0.1124197   0.2143886   0.9009161  )
        64           H   tau(  64) = (   0.6094701   0.0068752   0.8278598  )
        65           H   tau(  65) = (   0.4381605  -0.1275317   0.9244236  )
        66           H   tau(  66) = (   0.3806340   0.5716211  -0.0584386  )
        67           H   tau(  67) = (   0.0904514   1.0746261   0.1328971  )
        68           H   tau(  68) = (  -1.1915330  -0.2762776  -0.2712615  )
        69           H   tau(  69) = (   1.6732387   1.5080895   0.7079480  )
        70           H   tau(  70) = (   0.1524539   0.9934779   0.3398130  )
        71           H   tau(  71) = (   0.9546142  -0.2353355   0.3725488  )
        72           H   tau(  72) = (   0.5044819   1.3081217   0.4790164  )
        73           H   tau(  73) = (   0.2554515   1.0193832   0.3150606  )
        74           H   tau(  74) = (   0.3455844   0.5280830   0.0293969  )
        75           H   tau(  75) = (   0.0069546   1.0575140   0.0090629  )
        76           H   tau(  76) = (   1.6632226   1.6003538   0.6708910  )
        77           H   tau(  77) = (   0.4599480   0.2486643   0.0687296  )
        78           H   tau(  78) = (  -1.1974585  -0.2423632  -0.1826449  )
        79           H   tau(  79) = (   0.0543400   0.9702364  -0.0035468  )
        80           H   tau(  80) = (  -0.1277979   1.3566479   1.1087842  )
        81           H   tau(  81) = (   1.1753697   2.0182947  -0.5211844  )
        82           H   tau(  82) = (   0.0606932   1.0805298   0.4214651  )
        83           H   tau(  83) = (   0.1405448   1.0370137   0.2203482  )
        84           H   tau(  84) = (   0.2399230  -0.2297707  -0.4912874  )
        85           H   tau(  85) = (   1.0630860  -0.2197817   0.3708058  )
        86           H   tau(  86) = (   0.3820168   0.0948892  -0.1594588  )
        87           H   tau(  87) = (  -0.2084723   1.4220767   1.0785462  )
        88           H   tau(  88) = (   0.0298345   0.1325378  -0.1994907  )
        89           H   tau(  89) = (  -0.1997435   0.6527183  -0.0288149  )
        90           H   tau(  90) = (   0.2922840   0.0606786  -0.1393975  )
        91           H   tau(  91) = (  -0.0280703   0.1745367  -0.1243782  )
        92           H   tau(  92) = (   0.5072571   0.7936873   0.4548600  )
        93           H   tau(  93) = (   0.6655080   1.4992557  -0.1460849  )
        94           H   tau(  94) = (   0.7596927   1.4707616  -0.1743913  )
        95           H   tau(  95) = (  -0.7919040   1.1415859  -0.2027453  )
        96           H   tau(  96) = (   0.3012960   1.0860127   0.4996054  )
        97           H   tau(  97) = (   1.1586740   1.2326016   0.3735218  )
        98           H   tau(  98) = (   0.5932549   0.7317292   0.4816349  )
        99           H   tau(  99) = (  -0.0966652   0.2473730   0.4309127  )
       100           H   tau( 100) = (   1.1041991   1.1907041   0.2921288  )
       101           H   tau( 101) = (   0.0493646   0.9808508   0.4501059  )
       102           H   tau( 102) = (   0.1455032   0.5157388   1.7020236  )
       103           H   tau( 103) = (  -0.7174555   0.2479970   0.2985874  )
       104           H   tau( 104) = (   0.0645606   0.5185039   1.6505117  )
       105           H   tau( 105) = (   0.3297773   0.5023811  -0.6964332  )
       106           H   tau( 106) = (  -0.1436503   0.1727535   0.4880753  )
       107           H   tau( 107) = (   0.3655819   1.1521652   0.4516672  )
       108           H   tau( 108) = (  -0.5515078   0.3273006   0.3387073  )
       109           H   tau( 109) = (  -0.1500201   1.4230515   1.2548906  )
       110           H   tau( 110) = (  -0.5350728   0.2615447   0.2583369  )
       111           H   tau( 111) = (  -0.0065601   0.7564089   0.1054382  )
       112           H   tau( 112) = (   0.5373997   1.3824385   1.4204457  )
       113           H   tau( 113) = (  -0.5655605   0.7392521   0.7101609  )
       114           H   tau( 114) = (  -0.5809273   1.0908658   1.5718919  )
       115           H   tau( 115) = (  -0.5004357   1.1683633   0.7824940  )
       116           H   tau( 116) = (   0.2912771  -0.3926431   0.3304074  )
       117           H   tau( 117) = (  -0.5810404   1.0203596   1.6431611  )
       118           H   tau( 118) = (  -0.5801132   0.7686335   0.8026190  )
       119           H   tau( 119) = (  -0.5579182   1.1334722   0.7088219  )
       120           H   tau( 120) = (   0.8786502   0.5973288   0.1494778  )
       121           H   tau( 121) = (   0.0382504   0.6960940   0.1743632  )
       122           H   tau( 122) = (   0.9089682   0.5103080   0.1018038  )
       123           H   tau( 123) = (   0.4382070   0.3063128   0.9994316  )
       124           H   tau( 124) = (   0.4213770   0.9572647   0.8842698  )
       125           H   tau( 125) = (   0.2284123  -0.3191329   0.3310161  )
       126           H   tau( 126) = (   0.0511277  -0.3983641   0.5032083  )
       127           H   tau( 127) = (   1.1735911   1.6651869   0.5480871  )
       128           H   tau( 128) = (   0.5727849   0.8592782   0.3036045  )
       129           H   tau( 129) = (   1.8136860  -0.8383331  -0.3458799  )
       130           H   tau( 130) = (   1.6346438   0.3511296  -0.2081495  )
       131           H   tau( 131) = (   1.9459187   0.3576343  -0.6355165  )
       132           H   tau( 132) = (   1.6078818   0.7228964   0.2451159  )
       133           H   tau( 133) = (  -0.0261351   0.6159294   0.7294258  )
       134           H   tau( 134) = (   0.6510196  -0.0679104   0.1399309  )
       135           H   tau( 135) = (  -0.2640746   0.7512117   0.4260799  )
       136           H   tau( 136) = (   0.0019221   0.1087698   0.6650576  )
       137           H   tau( 137) = (   0.0490049   0.0209183   0.6778604  )
       138           H   tau( 138) = (  -0.2262440  -1.0753149  -0.3293188  )
       139           H   tau( 139) = (   0.9095214  -0.0432378   0.5007456  )
       140           H   tau( 140) = (   0.6632907  -0.0884097   0.0457157  )
       141           H   tau( 141) = (   0.9489040  -0.0058177   0.5891431  )
       142           H   tau( 142) = (   0.3479654   0.3976015   0.1010115  )
       143           H   tau( 143) = (   0.2887464  -0.6653217   0.8045842  )
       144           H   tau( 144) = (   0.3459774   0.4745658   0.1634970  )
       145           H   tau( 145) = (  -0.2543566   0.6915761   0.5055828  )
       146           H   tau( 146) = (  -0.0119474   0.6413100   0.6251916  )
       147           H   tau( 147) = (   0.6810979   0.6346462   0.9575312  )
       148           H   tau( 148) = (   0.9362958   0.2028977   0.1755706  )
       149           H   tau( 149) = (   0.8221702   0.7399507  -0.7162983  )
       150           H   tau( 150) = (   0.6256119   0.0995225   0.9363023  )
       151           H   tau( 151) = (   0.1746255   0.9299959   0.6889732  )
       152           H   tau( 152) = (   0.9956238   0.2554315   0.1185733  )
       153           H   tau( 153) = (   1.1000034  -0.5920338   0.5564323  )
       154           H   tau( 154) = (   0.1950376   0.9991098   0.6242768  )
       155           H   tau( 155) = (   0.6971729   0.1616251   0.8994616  )
       156           H   tau( 156) = (   1.1166383   0.5106590   0.0155056  )
       157           H   tau( 157) = (   1.2104478  -0.3346414   0.8017305  )
       158           H   tau( 158) = (   0.1301011   0.5816677   0.2436016  )
       159           H   tau( 159) = (   0.8419154  -0.7940920   0.9068646  )
       160           H   tau( 160) = (   0.8395215   0.8469330  -0.7122166  )
       161           H   tau( 161) = (   0.9603307  -0.6144456   0.9394882  )
       162           H   tau( 162) = (   0.5250409   0.3090764  -0.1272215  )
       163           H   tau( 163) = (   1.0551066  -0.6470529   0.4930701  )
       164           H   tau( 164) = (   0.4362800   0.3369911  -0.1566742  )
       165           H   tau( 165) = (   0.7393389   1.0870330  -0.9117955  )
       166           H   tau( 166) = (   1.0349396  -0.6799227   0.9463036  )
       167           H   tau( 167) = (   0.8035459   1.0911543  -0.8318985  )
       168           H   tau( 168) = (   0.7732594  -0.4415573   0.6086807  )
       169           H   tau( 169) = (   0.5942343  -0.8001575   1.2286809  )
       170           H   tau( 170) = (   1.6380884   0.3426611   1.5730921  )
       171           H   tau( 171) = (   1.1391125   0.2508469   1.1306795  )
       172           H   tau( 172) = (   0.9373884   0.6416566   0.8732504  )
       173           H   tau( 173) = (   0.4055937   1.4959858   0.6543593  )
       174           H   tau( 174) = (   1.0376116   0.6061075   0.8848076  )
       175           H   tau( 175) = (   0.2999620  -0.6050349   0.6176558  )
       176           H   tau( 176) = (   0.7499285   0.9485534   1.3973860  )
       177           H   tau( 177) = (   1.1132749   0.2539608   1.0321698  )
       178           H   tau( 178) = (   0.9131387  -0.0677170   1.0429871  )
       179           H   tau( 179) = (   1.3324599   0.2034254   0.7615467  )
       180           H   tau( 180) = (   0.2431079  -0.5249149   0.6116497  )
       181           H   tau( 181) = (   0.9460457   0.8970931   1.2604976  )
       182           H   tau( 182) = (   0.8871198   0.9053134   1.1774482  )
       183           H   tau( 183) = (   0.4988850   1.5137034   0.6813646  )
       184           H   tau( 184) = (   0.8680273  -0.3945844   0.6185402  )
       185           H   tau( 185) = (   0.1067285   0.5167430   0.1736439  )
       186           H   tau( 186) = (   1.3809553  -0.3120764   1.1063467  )
       187           H   tau( 187) = (   0.7554017   1.0232347   1.3394037  )
       188           H   tau( 188) = (   0.7002704   0.7268493   0.9924037  )
       189           H   tau( 189) = (   1.4423909  -0.3404853   1.1755037  )
       190           H   tau( 190) = (   1.0610485   0.8127333   0.9394918  )
       191           H   tau( 191) = (   0.0273763   1.2523124   0.6683216  )
       192           H   tau( 192) = (  -0.2971962  -0.0375591  -0.3977263  )
       193           H   tau( 193) = (   0.6069176   2.4518340   0.3122442  )
       194           H   tau( 194) = (   1.5033443   1.3622852   0.6465412  )
       195           H   tau( 195) = (   1.6805684   0.0795712   0.5270556  )
       196           H   tau( 196) = (   0.9958140   0.7398865   0.9183119  )
       197           H   tau( 197) = (   1.1676837   0.9403915   0.8867415  )
       198           H   tau( 198) = (   1.2229398   0.5014150  -0.1850745  )
       199           H   tau( 199) = (   0.2437130  -0.1687361  -0.5786737  )
       200           H   tau( 200) = (   0.7058802   0.2474977   0.2555374  )
       201           H   tau( 201) = (   1.5880987   0.0462427   0.5472861  )
       202           H   tau( 202) = (   0.0104402   1.2188748   0.5758185  )
       203           H   tau( 203) = (   0.6736308   2.4954921   0.3813179  )
       204           H   tau( 204) = (   1.1523361   0.5444648  -0.1283229  )
       205           H   tau( 205) = (   0.6771686   0.2798151   0.1661977  )
       206           H   tau( 206) = (   1.5113268   1.2633184   0.6381217  )
       207           H   tau( 207) = (   1.6367556   0.2573755  -0.1678186  )
       208           H   tau( 208) = (   1.1933231   0.8990810   0.9845012  )
       209           H   tau( 209) = (   1.2475400   1.9482580  -0.4954513  )
       210           H   tau( 210) = (   2.0227225   0.2945244  -0.6252887  )
       211           H   tau( 211) = (   1.6134551   1.3388272   1.0700176  )
       212           H   tau( 212) = (   0.3222478  -0.5869974   0.7445183  )
       213           H   tau( 213) = (   0.3675728   0.7280088   0.5773577  )
       214           H   tau( 214) = (  -0.1172165   0.6213428   0.0184895  )
       215           H   tau( 215) = (   0.8640294   1.3231056   0.6838336  )
       216           H   tau( 216) = (   0.7506941   0.4835186   0.4754873  )
       217           H   tau( 217) = (   0.7791203   1.3255336   0.6259447  )
       218           H   tau( 218) = (   0.2204823   0.1512127   1.1639740  )
       219           H   tau( 219) = (   0.4677219   0.7551668   0.5673489  )
       220           H   tau( 220) = (   0.2840284   0.2101341   1.1218579  )
       221           H   tau( 221) = (   1.4132366   0.5602210  -0.7032584  )
       222           H   tau( 222) = (   0.3050572   0.3113754   0.3803334  )
       223           H   tau( 223) = (   1.9747034   0.9312009  -0.1535463  )
       224           H   tau( 224) = (   0.2132167   1.4502951   0.1166198  )
       225           H   tau( 225) = (   0.1293424   1.3959667   0.0941713  )
       226           H   tau( 226) = (   1.9679496   1.0190862  -0.2024630  )
       227           H   tau( 227) = (   0.9774645   0.5801984   0.2829948  )
       228           H   tau( 228) = (   0.8015775   0.5607411   0.4839614  )
       229           H   tau( 229) = (   1.1300814   1.6026316  -0.0213179  )
       230           H   tau( 230) = (   0.9536964   0.6539298   0.3486819  )
       231           H   tau( 231) = (   0.4437987  -0.4807167  -0.2059453  )
       232           H   tau( 232) = (   1.3759764   0.8702091   1.6611687  )
       233           H   tau( 233) = (   1.4118571   0.9047810   1.7475104  )
       234           H   tau( 234) = (   0.7400315   0.9590728   1.8087130  )
       235           H   tau( 235) = (   1.2415994   1.6522766   0.4626392  )
       236           H   tau( 236) = (   0.7713101   1.2590203   1.3953733  )
       237           H   tau( 237) = (   0.9164596   1.0591706   1.2578050  )
       238           H   tau( 238) = (  -0.1908236   0.8534599   0.4356775  )
       239           H   tau( 239) = (   0.5474054   1.1178557   0.3329231  )
       240           H   tau( 240) = (   1.9346408   0.8041544   2.7247773  )
       241           H   tau( 241) = (   0.3454890   1.2220463   0.9965316  )
       242           H   tau( 242) = (   0.3171517   1.1241753   0.9717842  )
       243           H   tau( 243) = (   0.7637740   1.3550071   1.3514383  )
       244           H   tau( 244) = (   0.6120485   1.0502819   0.3907545  )
       245           H   tau( 245) = (   0.8982598   1.1391426   1.3255407  )
       246           H   tau( 246) = (   1.9871626   0.8499213   2.6407919  )
       247           H   tau( 247) = (   0.8375834   0.9801319   1.8213740  )
       248           H   tau( 248) = (   0.5313571   0.1499731   1.1834828  )
       249           H   tau( 249) = (   1.6837278   0.3169225   1.4797972  )
       250           H   tau( 250) = (  -0.2265718   0.8921373   0.5263279  )
       251           O   tau( 251) = (   0.4914952  -0.4211915   0.4035853  )
       252           O   tau( 252) = (   0.8219356  -0.8855558  -0.3848636  )
       253           O   tau( 253) = (   0.5386453   0.5751766  -0.8937482  )
       254           O   tau( 254) = (   1.2414724  -0.2898847  -0.0036009  )
       255           O   tau( 255) = (   0.1546555   0.8292323  -0.3260821  )
       256           O   tau( 256) = (   0.3792123   0.9976278   0.1072258  )
       257           O   tau( 257) = (  -0.4989924  -0.8762859   0.0732232  )
       258           O   tau( 258) = (   0.6661407   1.7447242   0.6885134  )
       259           O   tau( 259) = (   0.0724593  -0.4904837   0.4300068  )
       260           O   tau( 260) = (   0.3070992  -0.5767163  -1.5855122  )
       261           O   tau( 261) = (   0.7175273   0.8458579  -0.0392886  )
       262           O   tau( 262) = (   0.6170500   0.8427512   0.2633987  )
       263           O   tau( 263) = (   1.3624802   0.0357965   1.2908190  )
       264           O   tau( 264) = (   0.1330580   0.0841498   0.1763759  )
       265           O   tau( 265) = (  -0.0852424   0.1644053   0.9892611  )
       266           O   tau( 266) = (  -0.1504275  -0.5125796   1.8701440  )
       267           O   tau( 267) = (  -0.6867482  -0.2048809  -0.7129617  )
       268           O   tau( 268) = (  -0.8725928  -0.1910629   0.2772573  )
       269           O   tau( 269) = (  -0.2062149   0.6509906  -0.7539474  )
       270           O   tau( 270) = (   1.2445211  -0.2860841   0.8192708  )
       271           O   tau( 271) = (   0.4681111  -0.1509457  -0.9180154  )
       272           O   tau( 272) = (   0.2303452   0.8489684   1.0865747  )
       273           O   tau( 273) = (  -0.8037496   1.0799670  -0.1796175  )
       274           O   tau( 274) = (  -0.1497830   0.4118144   1.3207354  )
       275           O   tau( 275) = (  -0.4555812   0.4414457   1.2131119  )
       276           O   tau( 276) = (  -0.0240583   0.3576435   0.7618835  )
       277           O   tau( 277) = (   0.2546827   0.2797382   1.6092905  )
       278           O   tau( 278) = (  -0.1227609  -0.1194899   1.0407200  )
       279           O   tau( 279) = (  -0.3869614   1.0817315   0.7330771  )
       280           O   tau( 280) = (   1.5868188   1.5454207   0.9255678  )
       281           O   tau( 281) = (   0.2722856   0.2095199   0.7774003  )
       282           O   tau( 282) = (   0.4616953  -0.0937721   0.8780633  )
       283           O   tau( 283) = (   0.7154947   0.9728803   1.3428907  )
       284           O   tau( 284) = (   0.6179300  -0.0166382   0.8848711  )
       285           O   tau( 285) = (   0.0266340   1.0076492   0.0413683  )
       286           O   tau( 286) = (  -1.1513260  -0.2607718  -0.2247316  )
       287           O   tau( 287) = (   0.2052700   0.9790437   0.3105489  )
       288           O   tau( 288) = (  -0.5430095   0.8667031  -0.6156175  )
       289           O   tau( 289) = (   1.2321817   2.0064189  -0.4900570  )
       290           O   tau( 290) = (   1.6587999   1.5401209   0.6550321  )
       291           O   tau( 291) = (   0.0787081   1.0198416   0.4144708  )
       292           O   tau( 292) = (   0.3667454   0.5800842   0.0030258  )
       293           O   tau( 293) = (   0.3438231   1.1342381   0.5079990  )
       294           O   tau( 294) = (   0.6941419   1.4639838  -0.1898396  )
       295           O   tau( 295) = (  -0.1233325   0.1902974   0.4289252  )
       296           O   tau( 296) = (   0.5269270   0.7394481   0.4880487  )
       297           O   tau( 297) = (   0.0217129   0.1858816  -0.1697225  )
       298           O   tau( 298) = (  -0.1615064   1.4158019   1.1158088  )
       299           O   tau( 299) = (   1.1018392   1.2086611   0.3545420  )
       300           O   tau( 300) = (  -0.7101450   0.2502980   0.3605434  )
       301           O   tau( 301) = (   0.1238951   0.5050314   1.6419922  )
       302           O   tau( 302) = (   0.3566049   0.0592812  -0.1151930  )
       303           O   tau( 303) = (  -0.1401954   0.6337540  -0.0438224  )
       304           O   tau( 304) = (   0.2364878  -0.3779230   0.3611251  )
       305           O   tau( 305) = (   0.9170526   0.5772017   0.1075043  )
       306           O   tau( 306) = (  -0.5375137   0.7399677   0.7709990  )
       307           O   tau( 307) = (  -0.5570646   0.3231594   0.2757009  )
       308           O   tau( 308) = (   0.4273796   0.3052576   1.0648650  )
       309           O   tau( 309) = (  -0.5467011   1.0705460   1.6256126  )
       310           O   tau( 310) = (   0.0559617  -0.3419922   0.5284829  )
       311           O   tau( 311) = (  -0.5585975   1.1634804   0.7641711  )
       312           O   tau( 312) = (   0.0238292   0.7550012   0.1595168  )
       313           O   tau( 313) = (   1.0162972  -0.2570538   1.3924083  )
       314           O   tau( 314) = (   0.4842795   1.3535499   1.4422461  )
       315           O   tau( 315) = (   0.1375296   0.2430953   0.9516816  )
       316           O   tau( 316) = (   1.6571234   0.3741001   1.0965850  )
       317           O   tau( 317) = (   1.9749518   0.3232216  -0.5897321  )
       318           O   tau( 318) = (  -0.0393570   0.6019642   0.6658579  )
       319           O   tau( 319) = (   1.6218330   0.6597410   0.2451225  )
       320           O   tau( 320) = (   0.6211373  -0.0628279   0.0839500  )
       321           O   tau( 321) = (  -0.0108166   0.0491992   0.6798611  )
       322           O   tau( 322) = (   1.1852225  -0.4487269  -0.1839949  )
       323           O   tau( 323) = (   0.9605631  -0.0428870   0.5401838  )
       324           O   tau( 324) = (  -0.2997672   0.7192819   0.4663269  )
       325           O   tau( 325) = (   0.8424815   0.7884262  -0.6778165  )
       326           O   tau( 326) = (   1.1030952  -0.6470755   0.5373794  )
       327           O   tau( 327) = (   0.9292538   0.2484825   0.1286853  )
       328           O   tau( 328) = (   0.9712936  -0.6733644   0.9598520  )
       329           O   tau( 329) = (   0.6942296   0.6648695   1.0098892  )
       330           O   tau( 330) = (   1.1029862   0.5500982  -0.0369988  )
       331           O   tau( 331) = (   0.1662849   0.9942963   0.6797053  )
       332           O   tau( 332) = (   0.4654903   0.3187474  -0.1029273  )
       333           O   tau( 333) = (   0.6389640   0.1615726   0.9269951  )
       334           O   tau( 334) = (   0.0835629   0.5495930   0.2208280  )
       335           O   tau( 335) = (   0.7975689   1.0740190  -0.8987504  )
       336           O   tau( 336) = (   0.7992728  -0.7893462   0.8613973  )
       337           O   tau( 337) = (   0.4479626  -0.4378191  -0.1604031  )
       338           O   tau( 338) = (   1.0962174   0.2787219   1.0936721  )
       339           O   tau( 339) = (   0.9013602   0.9319669   1.2328819  )
       340           O   tau( 340) = (   1.6900223   0.3283763   1.5453372  )
       341           O   tau( 341) = (   1.0001357   0.6458694   0.8498775  )
       342           O   tau( 342) = (   0.3056731  -0.5408446   0.6113711  )
       343           O   tau( 343) = (   0.4532487   1.4748170   0.6916503  )
       344           O   tau( 344) = (   0.3104051   0.4426189   1.1206059  )
       345           O   tau( 345) = (   1.3987531  -0.2993022   1.1627022  )
       346           O   tau( 346) = (   0.8134751  -0.4012916   0.5788335  )
       347           O   tau( 347) = (   0.2503848  -0.1679915  -0.5153196  )
       348           O   tau( 348) = (   1.0100370   0.7863738   0.9632915  )
       349           O   tau( 349) = (   0.6127881   2.4683466   0.3739190  )
       350           O   tau( 350) = (   1.6498887   0.0301746   0.5424435  )
       351           O   tau( 351) = (  -0.2652334  -0.0908402  -0.3772881  )
       352           O   tau( 352) = (   0.0262504   1.1991651   0.6352216  )
       353           O   tau( 353) = (   0.6878209   0.2244854   0.1962963  )
       354           O   tau( 354) = (   0.3080684  -0.6059342   0.8015570  )
       355           O   tau( 355) = (   1.6083999   0.2927412  -0.2164547  )
       356           O   tau( 356) = (   1.5262413   1.3151312   0.6065784  )
       357           O   tau( 357) = (   1.1560214   0.8957002   0.9250052  )
       358           O   tau( 358) = (   0.1460242   1.4607442   0.0980633  )
       359           O   tau( 359) = (   0.9372514   0.5950230   0.3270961  )
       360           O   tau( 360) = (   1.3636117   0.5392397  -0.7372763  )
       361           O   tau( 361) = (   1.3670786   0.9109641   1.7085754  )
       362           O   tau( 362) = (   0.2511596   0.2045518   1.1721872  )
       363           O   tau( 363) = (   0.4149465   0.7657875   0.6018934  )
       364           O   tau( 364) = (   1.9519044   0.9910238  -0.1488663  )
       365           O   tau( 365) = (   0.8038299   1.3016408   0.6804098  )
       366           O   tau( 366) = (   0.7775762   0.5262088   0.4327050  )
       367           O   tau( 367) = (   0.5679876   1.0946879   0.3929620  )
       368           O   tau( 368) = (   0.5331114   0.1776326   1.2391302  )
       369           O   tau( 369) = (   1.2341338   1.6751775   0.5254250  )
       370           O   tau( 370) = (  -0.1943073   0.9042165   0.4712336  )
       371           O   tau( 371) = (   1.9851983   0.8373723   2.7028790  )
       372           O   tau( 372) = (   0.2945461   1.1836096   0.9859605  )
       373           O   tau( 373) = (   0.7348480   1.3008642   1.3681661  )
       374           O   tau( 374) = (   0.7841331   0.9905706   1.7822939  )
       375           O   tau( 375) = (   0.8956655   1.1205099   1.2607203  )

     number of k points=     1
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000

     Dense  grid:   996997 G-vectors     FFT dimensions: ( 160, 160, 160)

     Estimated max dynamical RAM per process >     501.17 MB

     Estimated total dynamical RAM >       5.87 GB

     Initial potential from superposition of free atoms

     starting charge  999.99754, renormalised to 1000.00000
     Starting wfcs are  750 randomized atomic wfcs
     charge density from previous step

     total cpu time spent up to now is        8.5 secs

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  3.0

     total cpu time spent up to now is       28.1 secs

     total energy              =   -4279.57466467 Ry
     estimated scf accuracy    <      40.42616170 Ry

     iteration #  2     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.04E-03,  avg # of iterations =  2.0

     total cpu time spent up to now is       44.9 secs

     total energy              =   -4291.43532022 Ry
     estimated scf accuracy    <      23.87853502 Ry

     iteration #  3     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.39E-03,  avg # of iterations =  2.0

     total cpu time spent up to now is       60.4 secs

     total energy              =   -4295.14076796 Ry
     estimated scf accuracy    <       0.35767971 Ry

     iteration #  4     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.58E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is       79.6 secs

     total energy              =   -4295.29648631 Ry
     estimated scf accuracy    <       0.29288362 Ry

     iteration #  5     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.93E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is       92.3 secs

     total energy              =   -4295.30309736 Ry
     estimated scf accuracy    <       0.07030456 Ry

     iteration #  6     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.03E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is      104.7 secs

     total energy              =   -4295.30326276 Ry
     estimated scf accuracy    <       0.01932880 Ry

     iteration #  7     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.93E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is      117.7 secs

     total energy              =   -4295.30285380 Ry
     estimated scf accuracy    <       0.00526504 Ry

     iteration #  8     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.27E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      133.4 secs

     total energy              =   -4295.30377216 Ry
     estimated scf accuracy    <       0.00036076 Ry

     iteration #  9     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.61E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      148.6 secs

     total energy              =   -4295.30382592 Ry
     estimated scf accuracy    <       0.00009654 Ry

     iteration # 10     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.65E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      160.9 secs

     total energy              =   -4295.30382253 Ry
     estimated scf accuracy    <       0.00002428 Ry

     iteration # 11     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.43E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      176.3 secs

     total energy              =   -4295.30382702 Ry
     estimated scf accuracy    <       0.00000051 Ry

     iteration # 12     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.06E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is      195.1 secs

     total energy              =   -4295.30382718 Ry
     estimated scf accuracy    <       0.00000019 Ry

     iteration # 13     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.94E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is      210.3 secs

     total energy              =   -4295.30382720 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration # 14     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.73E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is      228.0 secs

     total energy              =   -4295.30382720 Ry
     estimated scf accuracy    <          1.9E-09 Ry

     iteration # 15     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.89E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is      245.1 secs

     total energy              =   -4295.30382721 Ry
     estimated scf accuracy    <          2.6E-10 Ry

     iteration # 16     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      257.6 secs

     total energy              =   -4295.30382721 Ry
     estimated scf accuracy    <          2.4E-11 Ry

     iteration # 17     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is      269.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (124544 PWs)   bands (ev):

   -22.3094 -22.1477 -22.0569 -22.0262 -21.9836 -21.9765 -21.9089 -21.9069
   -21.8677 -21.8279 -21.8018 -21.7852 -21.7567 -21.6754 -21.6692 -21.6558
   -21.6418 -21.6304 -21.5726 -21.5511 -21.5410 -21.5317 -21.5229 -21.4947
   -21.4911 -21.4571 -21.4315 -21.4129 -21.4046 -21.3821 -21.3623 -21.3424
   -21.3333 -21.2921 -21.2751 -21.2656 -21.2612 -21.2408 -21.2344 -21.2061
   -21.1903 -21.1771 -21.1749 -21.1510 -21.1398 -21.1280 -21.1223 -21.1049
   -21.0982 -21.0838 -21.0652 -21.0598 -21.0440 -21.0339 -21.0217 -21.0079
   -20.9983 -20.9848 -20.9821 -20.9774 -20.9648 -20.9558 -20.9379 -20.9259
   -20.9227 -20.9217 -20.9009 -20.8952 -20.8793 -20.8675 -20.8521 -20.8475
   -20.8369 -20.8118 -20.7988 -20.7801 -20.7774 -20.7565 -20.7420 -20.7291
   -20.7217 -20.7075 -20.6978 -20.6919 -20.6783 -20.6551 -20.6515 -20.6351
   -20.6263 -20.6169 -20.5915 -20.5847 -20.5574 -20.5422 -20.5125 -20.5071
   -20.4969 -20.4659 -20.4527 -20.4379 -20.4159 -20.4082 -20.4008 -20.3978
   -20.3729 -20.3495 -20.3283 -20.3153 -20.2984 -20.2562 -20.2118 -20.1661
   -20.1212 -20.1190 -20.0159 -20.0029 -19.9970 -19.9782 -19.9685 -19.9385
   -19.7501 -19.6982 -19.6515 -19.3741 -18.9791 -10.4858 -10.1071 -10.0964
    -9.9979  -9.9705  -9.9534  -9.8938  -9.8716  -9.8376  -9.7910  -9.7742
    -9.7656  -9.7196  -9.6821  -9.6378  -9.5961  -9.5851  -9.5749  -9.5435
    -9.5232  -9.5125  -9.4870  -9.4710  -9.4689  -9.4386  -9.4235  -9.3806
    -9.3731  -9.3441  -9.3313  -9.3191  -9.3002  -9.2644  -9.2571  -9.2404
    -9.2235  -9.2083  -9.1873  -9.1721  -9.1664  -9.1616  -9.1338  -9.1272
    -9.1119  -9.0975  -9.0905  -9.0749  -9.0448  -9.0334  -9.0166  -9.0049
    -9.0017  -8.9991  -8.9878  -8.9771  -8.9669  -8.9579  -8.9307  -8.9181
    -8.9084  -8.8828  -8.8667  -8.8546  -8.8487  -8.8435  -8.8225  -8.8139
    -8.8017  -8.7864  -8.7775  -8.7707  -8.7623  -8.7460  -8.7393  -8.7284
    -8.7086  -8.7049  -8.6973  -8.6700  -8.6438  -8.6353  -8.6287  -8.6192
    -8.5989  -8.5895  -8.5586  -8.5523  -8.5379  -8.5315  -8.5186  -8.5130
    -8.4860  -8.4815  -8.4511  -8.4375  -8.4269  -8.4090  -8.3866  -8.3725
    -8.3578  -8.3499  -8.3417  -8.3275  -8.3156  -8.3119  -8.2993  -8.2641
    -8.2491  -8.2021  -8.1793  -8.1572  -8.1407  -8.1134  -8.1013  -8.0563
    -8.0381  -8.0309  -7.9499  -7.8164  -7.7770  -7.7697  -7.7455  -7.7337
    -7.5568  -7.4176  -7.1118  -7.0957  -6.8291  -6.7945  -6.7789  -6.7531
    -6.7389  -6.6770  -6.6540  -6.6345  -6.6190  -6.5941  -6.5491  -6.5283
    -6.4850  -6.4613  -6.4473  -6.4238  -6.4062  -6.3890  -6.3388  -6.2844
    -6.2665  -6.2650  -6.2189  -6.2033  -6.1955  -6.1621  -6.1557  -6.1109
    -6.0822  -6.0694  -6.0233  -5.9973  -5.9938  -5.9584  -5.9534  -5.9340
    -5.9300  -5.8907  -5.8562  -5.8301  -5.8200  -5.7940  -5.7719  -5.7437
    -5.7174  -5.7071  -5.6580  -5.6527  -5.6281  -5.6173  -5.5960  -5.5828
    -5.5630  -5.5400  -5.5289  -5.5062  -5.5001  -5.4896  -5.4708  -5.4465
    -5.4253  -5.3969  -5.3863  -5.3740  -5.3525  -5.3472  -5.3328  -5.3084
    -5.2977  -5.2745  -5.2641  -5.2474  -5.2238  -5.1967  -5.1917  -5.1742
    -5.1519  -5.1380  -5.1160  -5.0954  -5.0860  -5.0697  -5.0625  -5.0311
    -5.0005  -4.9860  -4.9556  -4.9403  -4.9312  -4.8986  -4.8888  -4.8813
    -4.8632  -4.8363  -4.8170  -4.7918  -4.7447  -4.7266  -4.6995  -4.6772
    -4.6531  -4.6415  -4.6229  -4.6099  -4.5979  -4.5715  -4.5538  -4.5508
    -4.5069  -4.4943  -4.4757  -4.4533  -4.4013  -4.3296  -4.2952  -4.2818
    -4.2513  -4.2392  -4.2220  -4.1431  -4.0954  -4.0631  -4.0357  -4.0077
    -3.9595  -3.9427  -3.9284  -3.9114  -3.8648  -3.8494  -3.8284  -3.8090
    -3.7918  -3.7864  -3.7702  -3.7510  -3.7332  -3.7276  -3.7227  -3.7148
    -3.7005  -3.6820  -3.6751  -3.6614  -3.6577  -3.6360  -3.6323  -3.6149
    -3.6101  -3.5956  -3.5950  -3.5804  -3.5708  -3.5583  -3.5551  -3.5304
    -3.5294  -3.5162  -3.5042  -3.4975  -3.4917  -3.4864  -3.4746  -3.4734
    -3.4667  -3.4598  -3.4539  -3.4423  -3.4211  -3.4058  -3.3982  -3.3921
    -3.3752  -3.3654  -3.3492  -3.3429  -3.3376  -3.3262  -3.3168  -3.3143
    -3.3053  -3.2914  -3.2806  -3.2689  -3.2633  -3.2501  -3.2487  -3.2468
    -3.2430  -3.2304  -3.2198  -3.2035  -3.1988  -3.1838  -3.1675  -3.1604
    -3.1430  -3.1201  -3.1054  -3.0992  -3.0889  -3.0797  -3.0718  -3.0579
    -3.0323  -3.0228  -3.0177  -3.0062  -3.0030  -2.9873  -2.9822  -2.9642
    -2.9588  -2.9466  -2.9289  -2.9270  -2.9155  -2.9034  -2.8997  -2.8875
    -2.8814  -2.8736  -2.8582  -2.8301  -2.8263  -2.8187  -2.8131  -2.8059
    -2.7990  -2.7755  -2.7157  -2.6894  -2.6619  -2.6570  -2.6396  -2.6268
    -2.6063  -2.5759  -2.5557  -2.5227  -2.4735  -2.4406  -2.4367  -2.3703
    -2.2434  -2.1411  -2.0110  -1.5082

     highest occupied level (ev):    -1.5082

!    total energy              =   -4295.30382721 Ry
     estimated scf accuracy    <          4.8E-12 Ry

     convergence has been achieved in  17 iterations
     charge density from previous step

     total cpu time spent up to now is      270.0 secs

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  5.82E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      299.1 secs

     total energy              =   -4295.30379548 Ry
     estimated scf accuracy    <       0.00006391 Ry

     iteration #  2     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.39E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is      316.4 secs

     total energy              =   -4295.30380874 Ry
     estimated scf accuracy    <       0.00000952 Ry

     iteration #  3     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.52E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      334.1 secs

     total energy              =   -4295.30381103 Ry
     estimated scf accuracy    <       0.00000147 Ry

     iteration #  4     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.47E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      350.4 secs

     total energy              =   -4295.30381130 Ry
     estimated scf accuracy    <       0.00000006 Ry

     iteration #  5     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.26E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is      368.7 secs

     total energy              =   -4295.30381131 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  6     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.34E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is      384.7 secs

     total energy              =   -4295.30381132 Ry
     estimated scf accuracy    <          2.0E-09 Ry

     iteration #  7     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.97E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is      403.0 secs

     total energy              =   -4295.30381132 Ry
     estimated scf accuracy    <          3.6E-10 Ry

     iteration #  8     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      416.3 secs

     total energy              =   -4295.30381132 Ry
     estimated scf accuracy    <          5.3E-11 Ry

     iteration #  9     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is      428.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (124544 PWs)   bands (ev):

   -22.3109 -22.1468 -22.0587 -22.0258 -21.9840 -21.9779 -21.9087 -21.9066
   -21.8697 -21.8285 -21.8025 -21.7854 -21.7563 -21.6756 -21.6693 -21.6559
   -21.6422 -21.6311 -21.5727 -21.5509 -21.5414 -21.5315 -21.5222 -21.4948
   -21.4918 -21.4570 -21.4314 -21.4131 -21.4047 -21.3823 -21.3625 -21.3425
   -21.3335 -21.2919 -21.2757 -21.2658 -21.2611 -21.2425 -21.2346 -21.2059
   -21.1897 -21.1774 -21.1755 -21.1513 -21.1400 -21.1285 -21.1222 -21.1048
   -21.0993 -21.0836 -21.0655 -21.0598 -21.0439 -21.0339 -21.0214 -21.0081
   -20.9980 -20.9853 -20.9820 -20.9770 -20.9649 -20.9557 -20.9377 -20.9262
   -20.9226 -20.9223 -20.9011 -20.8952 -20.8791 -20.8669 -20.8523 -20.8469
   -20.8367 -20.8119 -20.7988 -20.7799 -20.7775 -20.7569 -20.7419 -20.7293
   -20.7216 -20.7072 -20.6976 -20.6919 -20.6782 -20.6553 -20.6519 -20.6350
   -20.6266 -20.6169 -20.5916 -20.5827 -20.5563 -20.5422 -20.5135 -20.5079
   -20.4971 -20.4662 -20.4524 -20.4383 -20.4166 -20.4085 -20.4009 -20.3978
   -20.3728 -20.3497 -20.3291 -20.3156 -20.2987 -20.2548 -20.2113 -20.1659
   -20.1202 -20.1194 -20.0162 -20.0018 -19.9974 -19.9787 -19.9673 -19.9382
   -19.7498 -19.6992 -19.6501 -19.3730 -18.9793 -10.4867 -10.1063 -10.0957
    -9.9985  -9.9717  -9.9525  -9.8941  -9.8724  -9.8392  -9.7901  -9.7747
    -9.7677  -9.7193  -9.6816  -9.6378  -9.5948  -9.5849  -9.5751  -9.5440
    -9.5241  -9.5126  -9.4879  -9.4718  -9.4687  -9.4383  -9.4236  -9.3806
    -9.3731  -9.3442  -9.3311  -9.3185  -9.2993  -9.2640  -9.2571  -9.2405
    -9.2230  -9.2087  -9.1877  -9.1712  -9.1659  -9.1618  -9.1332  -9.1270
    -9.1119  -9.0978  -9.0905  -9.0750  -9.0450  -9.0335  -9.0166  -9.0047
    -9.0016  -8.9992  -8.9876  -8.9774  -8.9650  -8.9582  -8.9306  -8.9181
    -8.9084  -8.8830  -8.8670  -8.8545  -8.8490  -8.8443  -8.8224  -8.8140
    -8.8022  -8.7867  -8.7777  -8.7710  -8.7628  -8.7469  -8.7394  -8.7286
    -8.7088  -8.7049  -8.6981  -8.6702  -8.6434  -8.6357  -8.6283  -8.6192
    -8.5990  -8.5894  -8.5589  -8.5526  -8.5377  -8.5317  -8.5185  -8.5120
    -8.4863  -8.4822  -8.4520  -8.4377  -8.4269  -8.4097  -8.3870  -8.3732
    -8.3576  -8.3501  -8.3412  -8.3271  -8.3162  -8.3118  -8.2990  -8.2641
    -8.2491  -8.2014  -8.1792  -8.1576  -8.1414  -8.1134  -8.1019  -8.0566
    -8.0391  -8.0311  -7.9493  -7.8172  -7.7770  -7.7696  -7.7456  -7.7328
    -7.5574  -7.4172  -7.1122  -7.0961  -6.8290  -6.7944  -6.7790  -6.7531
    -6.7392  -6.6770  -6.6537  -6.6347  -6.6187  -6.5943  -6.5491  -6.5281
    -6.4850  -6.4612  -6.4474  -6.4238  -6.4060  -6.3890  -6.3390  -6.2844
    -6.2665  -6.2650  -6.2191  -6.2031  -6.1954  -6.1620  -6.1557  -6.1107
    -6.0818  -6.0692  -6.0234  -5.9973  -5.9937  -5.9584  -5.9532  -5.9340
    -5.9301  -5.8908  -5.8561  -5.8299  -5.8200  -5.7940  -5.7718  -5.7436
    -5.7174  -5.7070  -5.6582  -5.6528  -5.6281  -5.6173  -5.5962  -5.5829
    -5.5630  -5.5401  -5.5290  -5.5063  -5.5002  -5.4896  -5.4709  -5.4466
    -5.4251  -5.3971  -5.3864  -5.3744  -5.3526  -5.3474  -5.3330  -5.3086
    -5.2977  -5.2747  -5.2641  -5.2473  -5.2239  -5.1969  -5.1918  -5.1742
    -5.1519  -5.1381  -5.1159  -5.0953  -5.0860  -5.0698  -5.0625  -5.0312
    -5.0006  -4.9861  -4.9558  -4.9404  -4.9312  -4.8987  -4.8891  -4.8812
    -4.8634  -4.8361  -4.8170  -4.7918  -4.7446  -4.7265  -4.6994  -4.6772
    -4.6531  -4.6417  -4.6229  -4.6100  -4.5980  -4.5715  -4.5540  -4.5508
    -4.5070  -4.4942  -4.4754  -4.4532  -4.4012  -4.3296  -4.2951  -4.2816
    -4.2517  -4.2396  -4.2217  -4.1434  -4.0956  -4.0631  -4.0356  -4.0075
    -3.9596  -3.9431  -3.9287  -3.9112  -3.8649  -3.8494  -3.8283  -3.8090
    -3.7919  -3.7864  -3.7704  -3.7511  -3.7335  -3.7275  -3.7228  -3.7148
    -3.7006  -3.6821  -3.6750  -3.6616  -3.6577  -3.6358  -3.6325  -3.6150
    -3.6101  -3.5956  -3.5950  -3.5802  -3.5706  -3.5582  -3.5550  -3.5305
    -3.5295  -3.5161  -3.5042  -3.4976  -3.4916  -3.4865  -3.4746  -3.4735
    -3.4667  -3.4598  -3.4541  -3.4424  -3.4211  -3.4057  -3.3982  -3.3920
    -3.3752  -3.3654  -3.3492  -3.3430  -3.3375  -3.3262  -3.3166  -3.3145
    -3.3053  -3.2913  -3.2805  -3.2688  -3.2631  -3.2498  -3.2488  -3.2468
    -3.2432  -3.2308  -3.2198  -3.2034  -3.1987  -3.1834  -3.1677  -3.1604
    -3.1430  -3.1202  -3.1053  -3.0993  -3.0889  -3.0797  -3.0717  -3.0582
    -3.0324  -3.0226  -3.0175  -3.0061  -3.0029  -2.9872  -2.9820  -2.9642
    -2.9588  -2.9469  -2.9289  -2.9269  -2.9155  -2.9035  -2.8996  -2.8874
    -2.8815  -2.8737  -2.8583  -2.8302  -2.8263  -2.8189  -2.8130  -2.8057
    -2.7989  -2.7752  -2.7158  -2.6892  -2.6621  -2.6577  -2.6398  -2.6263
    -2.6062  -2.5760  -2.5558  -2.5228  -2.4736  -2.4404  -2.4366  -2.3702
    -2.2428  -2.1405  -2.0106  -1.5080

     highest occupied level (ev):    -1.5080

!    total energy              =   -4295.30381132 Ry
     estimated scf accuracy    <          3.4E-12 Ry

     convergence has been achieved in   9 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   500.000000000000     
     zero_current :     15.49s CPU     15.67s WALL (       1 calls)
 ZERO CURRENT CALCULATED
     routine_zero :     15.49s CPU     15.68s WALL (       1 calls)
     calcolo_i    :     11.30s CPU     12.28s WALL (       1 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is      457.2 secs

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  5.83E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      486.5 secs

     total energy              =   -4295.30376203 Ry
     estimated scf accuracy    <       0.00006387 Ry

     iteration #  2     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.39E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is      502.8 secs

     total energy              =   -4295.30377528 Ry
     estimated scf accuracy    <       0.00000948 Ry

     iteration #  3     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.48E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      519.2 secs

     total energy              =   -4295.30377756 Ry
     estimated scf accuracy    <       0.00000147 Ry

     iteration #  4     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.47E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      534.1 secs

     total energy              =   -4295.30377783 Ry
     estimated scf accuracy    <       0.00000006 Ry

     iteration #  5     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.26E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is      551.3 secs

     total energy              =   -4295.30377784 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  6     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.35E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is      566.2 secs

     total energy              =   -4295.30377785 Ry
     estimated scf accuracy    <          2.0E-09 Ry

     iteration #  7     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.96E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is      583.3 secs

     total energy              =   -4295.30377785 Ry
     estimated scf accuracy    <          3.6E-10 Ry

     iteration #  8     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is      595.8 secs

     total energy              =   -4295.30377785 Ry
     estimated scf accuracy    <          5.3E-11 Ry

     iteration #  9     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is      606.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (124544 PWs)   bands (ev):

   -22.3123 -22.1460 -22.0604 -22.0255 -21.9844 -21.9792 -21.9085 -21.9063
   -21.8717 -21.8291 -21.8033 -21.7855 -21.7558 -21.6757 -21.6693 -21.6559
   -21.6425 -21.6318 -21.5728 -21.5507 -21.5417 -21.5314 -21.5215 -21.4952
   -21.4923 -21.4568 -21.4314 -21.4132 -21.4048 -21.3825 -21.3626 -21.3425
   -21.3336 -21.2917 -21.2763 -21.2661 -21.2611 -21.2441 -21.2349 -21.2057
   -21.1891 -21.1778 -21.1762 -21.1517 -21.1402 -21.1291 -21.1219 -21.1046
   -21.1004 -21.0833 -21.0657 -21.0599 -21.0438 -21.0339 -21.0211 -21.0082
   -20.9976 -20.9859 -20.9819 -20.9766 -20.9650 -20.9555 -20.9375 -20.9264
   -20.9229 -20.9226 -20.9013 -20.8952 -20.8789 -20.8663 -20.8526 -20.8463
   -20.8365 -20.8121 -20.7988 -20.7798 -20.7775 -20.7573 -20.7419 -20.7295
   -20.7214 -20.7070 -20.6974 -20.6918 -20.6780 -20.6556 -20.6523 -20.6349
   -20.6269 -20.6169 -20.5917 -20.5807 -20.5553 -20.5420 -20.5146 -20.5087
   -20.4973 -20.4664 -20.4521 -20.4388 -20.4174 -20.4089 -20.4009 -20.3977
   -20.3727 -20.3500 -20.3300 -20.3159 -20.2990 -20.2533 -20.2108 -20.1657
   -20.1199 -20.1189 -20.0164 -20.0007 -19.9977 -19.9791 -19.9660 -19.9379
   -19.7496 -19.7002 -19.6488 -19.3718 -18.9794 -10.4875 -10.1054 -10.0951
    -9.9992  -9.9728  -9.9517  -9.8944  -9.8733  -9.8409  -9.7892  -9.7753
    -9.7697  -9.7189  -9.6812  -9.6378  -9.5935  -9.5848  -9.5754  -9.5446
    -9.5251  -9.5126  -9.4888  -9.4726  -9.4685  -9.4379  -9.4237  -9.3806
    -9.3729  -9.3443  -9.3310  -9.3178  -9.2985  -9.2635  -9.2572  -9.2406
    -9.2225  -9.2091  -9.1881  -9.1703  -9.1656  -9.1618  -9.1328  -9.1268
    -9.1119  -9.0981  -9.0906  -9.0752  -9.0452  -9.0336  -9.0167  -9.0045
    -9.0014  -8.9994  -8.9875  -8.9776  -8.9630  -8.9584  -8.9305  -8.9181
    -8.9085  -8.8832  -8.8674  -8.8543  -8.8494  -8.8450  -8.8223  -8.8141
    -8.8027  -8.7869  -8.7779  -8.7713  -8.7633  -8.7479  -8.7396  -8.7287
    -8.7090  -8.7048  -8.6989  -8.6703  -8.6429  -8.6361  -8.6279  -8.6191
    -8.5990  -8.5893  -8.5592  -8.5529  -8.5376  -8.5319  -8.5185  -8.5110
    -8.4866  -8.4828  -8.4530  -8.4379  -8.4268  -8.4104  -8.3875  -8.3739
    -8.3574  -8.3504  -8.3407  -8.3266  -8.3168  -8.3118  -8.2987  -8.2640
    -8.2491  -8.2008  -8.1790  -8.1580  -8.1421  -8.1135  -8.1024  -8.0568
    -8.0400  -8.0312  -7.9486  -7.8180  -7.7771  -7.7695  -7.7458  -7.7319
    -7.5580  -7.4169  -7.1127  -7.0965  -6.8289  -6.7943  -6.7791  -6.7531
    -6.7396  -6.6771  -6.6534  -6.6349  -6.6185  -6.5945  -6.5490  -6.5279
    -6.4850  -6.4610  -6.4475  -6.4238  -6.4058  -6.3891  -6.3392  -6.2843
    -6.2665  -6.2649  -6.2192  -6.2030  -6.1953  -6.1619  -6.1556  -6.1106
    -6.0815  -6.0690  -6.0235  -5.9974  -5.9937  -5.9584  -5.9530  -5.9340
    -5.9302  -5.8910  -5.8560  -5.8297  -5.8200  -5.7940  -5.7716  -5.7436
    -5.7173  -5.7068  -5.6584  -5.6528  -5.6281  -5.6174  -5.5963  -5.5831
    -5.5630  -5.5401  -5.5290  -5.5065  -5.5003  -5.4896  -5.4710  -5.4467
    -5.4249  -5.3973  -5.3864  -5.3747  -5.3528  -5.3476  -5.3332  -5.3087
    -5.2978  -5.2750  -5.2641  -5.2472  -5.2240  -5.1970  -5.1919  -5.1741
    -5.1519  -5.1381  -5.1159  -5.0951  -5.0860  -5.0698  -5.0624  -5.0313
    -5.0008  -4.9861  -4.9561  -4.9405  -4.9312  -4.8989  -4.8894  -4.8810
    -4.8636  -4.8359  -4.8170  -4.7918  -4.7445  -4.7263  -4.6993  -4.6771
    -4.6531  -4.6419  -4.6230  -4.6100  -4.5981  -4.5714  -4.5542  -4.5509
    -4.5071  -4.4940  -4.4752  -4.4531  -4.4011  -4.3296  -4.2950  -4.2814
    -4.2520  -4.2401  -4.2214  -4.1436  -4.0957  -4.0631  -4.0355  -4.0073
    -3.9597  -3.9435  -3.9291  -3.9111  -3.8649  -3.8493  -3.8282  -3.8091
    -3.7919  -3.7865  -3.7707  -3.7512  -3.7338  -3.7274  -3.7230  -3.7148
    -3.7006  -3.6823  -3.6749  -3.6618  -3.6577  -3.6357  -3.6326  -3.6151
    -3.6100  -3.5956  -3.5951  -3.5801  -3.5705  -3.5581  -3.5550  -3.5307
    -3.5296  -3.5160  -3.5043  -3.4976  -3.4915  -3.4867  -3.4747  -3.4736
    -3.4667  -3.4597  -3.4542  -3.4425  -3.4211  -3.4056  -3.3982  -3.3919
    -3.3752  -3.3654  -3.3493  -3.3430  -3.3374  -3.3262  -3.3164  -3.3147
    -3.3054  -3.2911  -3.2805  -3.2688  -3.2630  -3.2495  -3.2489  -3.2468
    -3.2433  -3.2312  -3.2198  -3.2033  -3.1985  -3.1830  -3.1679  -3.1604
    -3.1430  -3.1202  -3.1053  -3.0995  -3.0888  -3.0797  -3.0716  -3.0585
    -3.0325  -3.0225  -3.0173  -3.0062  -3.0028  -2.9871  -2.9818  -2.9642
    -2.9588  -2.9472  -2.9288  -2.9268  -2.9155  -2.9037  -2.8996  -2.8873
    -2.8816  -2.8737  -2.8583  -2.8303  -2.8264  -2.8191  -2.8128  -2.8056
    -2.7988  -2.7750  -2.7159  -2.6890  -2.6623  -2.6585  -2.6401  -2.6258
    -2.6062  -2.5760  -2.5559  -2.5228  -2.4737  -2.4402  -2.4365  -2.3701
    -2.2422  -2.1398  -2.0101  -1.5077

     highest occupied level (ev):    -1.5077

!    total energy              =   -4295.30377785 Ry
     estimated scf accuracy    <          3.4E-12 Ry

     convergence has been achieved in   9 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   500.000000000000     
 check_charge   500.000000000001     
 check_charge   500.000000000000     
     hartree_curr :      5.65s CPU      5.94s WALL (       1 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      0.06s CPU      0.06s WALL (       1 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :    144.78s CPU    153.85s WALL (       1 calls)
     kohn-first   :      0.20s CPU      0.20s WALL (       1 calls)
     kohn-second  :      0.20s CPU      0.20s WALL (       1 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :    289.15s CPU    308.72s WALL (       2 calls)
     kohn-first   :      0.39s CPU      0.40s WALL (       2 calls)
     kohn-second  :      0.39s CPU      0.39s WALL (       2 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :    431.60s CPU    460.71s WALL (       3 calls)
     kohn-first   :      0.59s CPU      0.59s WALL (       3 calls)
     kohn-second  :      0.59s CPU      0.59s WALL (       3 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :    452.02s CPU    481.46s WALL (       1 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.754389239478E-02  0.200600220306E-01 -0.249237166673E-01
center of mass velocity of type   1:  -0.380312405526E-19 -0.287174673560E-18 -0.884808453672E-19
center of mass velocity of type   2:  -0.669427448502E-20 -0.446284965668E-19  0.714055945069E-19
 STEP       953040   92.0690386500000     
     charge density from previous step

     total cpu time spent up to now is     1097.1 secs

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  4.0

     total cpu time spent up to now is     1119.1 secs

     total energy              =   -4292.85866278 Ry
     estimated scf accuracy    <      10.38408083 Ry

     iteration #  2     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-03,  avg # of iterations =  2.0

     total cpu time spent up to now is     1134.7 secs

     total energy              =   -4295.06949169 Ry
     estimated scf accuracy    <       1.06539563 Ry

     iteration #  3     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.07E-04,  avg # of iterations =  3.0

     total cpu time spent up to now is     1151.1 secs

     total energy              =   -4295.31079868 Ry
     estimated scf accuracy    <       0.15783281 Ry

     iteration #  4     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.58E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is     1166.9 secs

     total energy              =   -4295.34233298 Ry
     estimated scf accuracy    <       0.00657756 Ry

     iteration #  5     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.58E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is     1182.8 secs

     total energy              =   -4295.34319700 Ry
     estimated scf accuracy    <       0.00138781 Ry

     iteration #  6     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.39E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is     1198.8 secs

     total energy              =   -4295.34348488 Ry
     estimated scf accuracy    <       0.00013375 Ry

     iteration #  7     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.34E-08,  avg # of iterations =  4.0

     total cpu time spent up to now is     1213.8 secs

     total energy              =   -4295.34351048 Ry
     estimated scf accuracy    <       0.00001439 Ry

     iteration #  8     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.44E-09,  avg # of iterations =  4.0

     total cpu time spent up to now is     1230.0 secs

     total energy              =   -4295.34351374 Ry
     estimated scf accuracy    <       0.00000458 Ry

     iteration #  9     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.58E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is     1244.4 secs

     total energy              =   -4295.34351456 Ry
     estimated scf accuracy    <       0.00000022 Ry

     iteration # 10     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.15E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is     1261.2 secs

     total energy              =   -4295.34351463 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration # 11     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.31E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is     1276.5 secs

     total energy              =   -4295.34351463 Ry
     estimated scf accuracy    <          3.7E-09 Ry

     iteration # 12     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.68E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is     1294.1 secs

     total energy              =   -4295.34351464 Ry
     estimated scf accuracy    <          9.2E-10 Ry

     iteration # 13     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is     1309.3 secs

     total energy              =   -4295.34351464 Ry
     estimated scf accuracy    <          7.9E-11 Ry

     iteration # 14     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is     1321.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (124544 PWs)   bands (ev):

   -22.1929 -22.0813 -22.0157 -22.0047 -21.9632 -21.8697 -21.8405 -21.8237
   -21.8091 -21.7994 -21.7901 -21.7742 -21.7568 -21.7485 -21.7204 -21.7179
   -21.6836 -21.6485 -21.6219 -21.6127 -21.5973 -21.5925 -21.5814 -21.5590
   -21.5306 -21.5001 -21.4942 -21.4766 -21.4615 -21.4504 -21.4171 -21.4135
   -21.4079 -21.4008 -21.3927 -21.3310 -21.3277 -21.3083 -21.2885 -21.2824
   -21.2726 -21.2487 -21.2360 -21.2234 -21.2102 -21.2035 -21.1950 -21.1722
   -21.1501 -21.1491 -21.1383 -21.1269 -21.1068 -21.0822 -21.0715 -21.0634
   -21.0606 -21.0520 -21.0401 -21.0263 -21.0156 -21.0040 -20.9904 -20.9723
   -20.9616 -20.9367 -20.9304 -20.9109 -20.9011 -20.8908 -20.8850 -20.8805
   -20.8414 -20.8253 -20.8147 -20.7618 -20.7534 -20.7457 -20.7405 -20.7224
   -20.7164 -20.7041 -20.6943 -20.6638 -20.6506 -20.6497 -20.6401 -20.6187
   -20.6119 -20.6035 -20.5928 -20.5434 -20.5193 -20.4928 -20.4791 -20.4670
   -20.4588 -20.4373 -20.4368 -20.4273 -20.4089 -20.3938 -20.3500 -20.3426
   -20.3244 -20.3156 -20.2954 -20.2895 -20.1998 -20.1664 -20.1521 -20.1154
   -20.0786 -20.0420 -19.9509 -19.9439 -19.9026 -19.8291 -19.7423 -19.6940
   -19.6185 -19.4850 -19.4420 -19.3920 -19.3590 -10.1807 -10.1040 -10.0541
   -10.0061  -9.9430  -9.8937  -9.8747  -9.8578  -9.8536  -9.8435  -9.7641
    -9.7451  -9.7232  -9.7100  -9.6731  -9.6603  -9.6565  -9.6380  -9.6288
    -9.6155  -9.5804  -9.5495  -9.4941  -9.4654  -9.4471  -9.4054  -9.4041
    -9.3805  -9.3643  -9.3503  -9.3235  -9.3110  -9.2824  -9.2733  -9.2638
    -9.2600  -9.2432  -9.2337  -9.1951  -9.1848  -9.1643  -9.1490  -9.1429
    -9.1232  -9.1203  -9.0918  -9.0858  -9.0779  -9.0502  -9.0329  -9.0179
    -9.0112  -9.0028  -8.9775  -8.9645  -8.9585  -8.9462  -8.9284  -8.9268
    -8.9056  -8.8922  -8.8778  -8.8707  -8.8686  -8.8406  -8.8381  -8.8217
    -8.8054  -8.7984  -8.7800  -8.7750  -8.7638  -8.7601  -8.7544  -8.7415
    -8.7386  -8.7175  -8.7143  -8.7123  -8.6829  -8.6650  -8.6502  -8.6410
    -8.6265  -8.6123  -8.5982  -8.5968  -8.5772  -8.5685  -8.5389  -8.5316
    -8.5207  -8.4987  -8.4709  -8.4592  -8.4478  -8.4401  -8.3770  -8.3657
    -8.3301  -8.3174  -8.3047  -8.3004  -8.2960  -8.2807  -8.2659  -8.2494
    -8.2386  -8.2291  -8.2153  -8.1812  -8.1762  -8.1602  -8.1340  -8.1056
    -8.0985  -8.0799  -7.9775  -7.9518  -7.8400  -7.8130  -7.7675  -7.6490
    -7.6316  -7.3096  -7.1761  -7.1667  -6.9436  -6.8449  -6.7690  -6.7578
    -6.7040  -6.6910  -6.6637  -6.6095  -6.5710  -6.5384  -6.5146  -6.4900
    -6.4740  -6.4607  -6.3895  -6.3750  -6.3261  -6.3050  -6.2662  -6.2533
    -6.2312  -6.1968  -6.1806  -6.1743  -6.1489  -6.1444  -6.0852  -6.0701
    -6.0429  -6.0205  -6.0078  -5.9864  -5.9717  -5.9627  -5.9372  -5.8990
    -5.8836  -5.8635  -5.8422  -5.8311  -5.8139  -5.7941  -5.7763  -5.7557
    -5.7442  -5.7144  -5.6905  -5.6799  -5.6564  -5.6375  -5.6113  -5.5964
    -5.5869  -5.5695  -5.5370  -5.5072  -5.4955  -5.4852  -5.4673  -5.4586
    -5.4430  -5.4330  -5.4157  -5.3898  -5.3753  -5.3717  -5.3567  -5.3384
    -5.3269  -5.3031  -5.2749  -5.2580  -5.2356  -5.2277  -5.1646  -5.1540
    -5.1446  -5.1252  -5.1067  -5.0695  -5.0673  -5.0551  -5.0472  -5.0260
    -5.0168  -5.0027  -4.9779  -4.9537  -4.9460  -4.9125  -4.8971  -4.8560
    -4.8301  -4.8125  -4.7882  -4.7794  -4.7570  -4.7432  -4.7189  -4.6993
    -4.6873  -4.6553  -4.6486  -4.6329  -4.6218  -4.5978  -4.5951  -4.5767
    -4.5420  -4.5073  -4.4942  -4.4491  -4.4097  -4.3176  -4.2969  -4.2892
    -4.2617  -4.2072  -4.1842  -4.1719  -4.1300  -4.1098  -4.1048  -4.0405
    -3.9738  -3.9639  -3.9127  -3.8875  -3.8828  -3.8522  -3.8388  -3.8329
    -3.8188  -3.8050  -3.7950  -3.7704  -3.7694  -3.7557  -3.7338  -3.7256
    -3.7172  -3.7037  -3.6854  -3.6740  -3.6456  -3.6435  -3.6171  -3.6135
    -3.6047  -3.5921  -3.5837  -3.5727  -3.5710  -3.5642  -3.5588  -3.5466
    -3.5364  -3.5260  -3.5134  -3.5087  -3.4932  -3.4833  -3.4769  -3.4738
    -3.4656  -3.4530  -3.4467  -3.4350  -3.4261  -3.4135  -3.3989  -3.3956
    -3.3778  -3.3707  -3.3688  -3.3625  -3.3471  -3.3338  -3.3302  -3.3209
    -3.3035  -3.2959  -3.2801  -3.2763  -3.2750  -3.2654  -3.2404  -3.2262
    -3.2149  -3.2023  -3.1917  -3.1890  -3.1785  -3.1636  -3.1545  -3.1482
    -3.1365  -3.1203  -3.1096  -3.1031  -3.0889  -3.0790  -3.0754  -3.0574
    -3.0476  -3.0379  -3.0306  -3.0288  -2.9989  -2.9814  -2.9628  -2.9622
    -2.9464  -2.9288  -2.9216  -2.9164  -2.9010  -2.8921  -2.8734  -2.8716
    -2.8498  -2.8366  -2.8242  -2.8183  -2.8027  -2.7887  -2.7808  -2.7715
    -2.7515  -2.7457  -2.7365  -2.7244  -2.7007  -2.6711  -2.6490  -2.6347
    -2.6319  -2.5981  -2.5657  -2.5117  -2.4618  -2.4464  -2.3481  -2.2931
    -2.2702  -2.1884  -2.0656  -1.6443

     highest occupied level (ev):    -1.6443

!    total energy              =   -4295.34351464 Ry
     estimated scf accuracy    <          9.3E-12 Ry

     convergence has been achieved in  14 iterations
     charge density from previous step

     total cpu time spent up to now is     1321.7 secs

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  5.66E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is     1349.1 secs

     total energy              =   -4295.34369766 Ry
     estimated scf accuracy    <       0.00006206 Ry

     iteration #  2     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.21E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is     1364.7 secs

     total energy              =   -4295.34371072 Ry
     estimated scf accuracy    <       0.00000698 Ry

     iteration #  3     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.98E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is     1381.1 secs

     total energy              =   -4295.34371232 Ry
     estimated scf accuracy    <       0.00000101 Ry

     iteration #  4     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.01E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is     1396.7 secs

     total energy              =   -4295.34371251 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  5     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.81E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is     1413.1 secs

     total energy              =   -4295.34371252 Ry
     estimated scf accuracy    <          7.4E-09 Ry

     iteration #  6     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.39E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is     1429.8 secs

     total energy              =   -4295.34371252 Ry
     estimated scf accuracy    <          7.6E-10 Ry

     iteration #  7     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is     1444.5 secs

     total energy              =   -4295.34371252 Ry
     estimated scf accuracy    <          5.9E-11 Ry

     iteration #  8     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is     1456.2 secs

     total energy              =   -4295.34371252 Ry
     estimated scf accuracy    <          1.8E-11 Ry

     iteration #  9     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is     1466.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (124544 PWs)   bands (ev):

   -22.1939 -22.0789 -22.0134 -22.0052 -21.9650 -21.8689 -21.8400 -21.8239
   -21.8093 -21.7984 -21.7905 -21.7736 -21.7562 -21.7484 -21.7203 -21.7177
   -21.6837 -21.6480 -21.6223 -21.6120 -21.5971 -21.5928 -21.5819 -21.5590
   -21.5294 -21.5000 -21.4929 -21.4763 -21.4617 -21.4503 -21.4169 -21.4135
   -21.4078 -21.4011 -21.3922 -21.3310 -21.3277 -21.3081 -21.2883 -21.2820
   -21.2723 -21.2480 -21.2354 -21.2231 -21.2093 -21.2035 -21.1947 -21.1717
   -21.1498 -21.1489 -21.1381 -21.1270 -21.1065 -21.0824 -21.0715 -21.0637
   -21.0606 -21.0522 -21.0408 -21.0267 -21.0154 -21.0037 -20.9898 -20.9725
   -20.9621 -20.9364 -20.9308 -20.9115 -20.9021 -20.8915 -20.8848 -20.8804
   -20.8412 -20.8255 -20.8145 -20.7608 -20.7523 -20.7453 -20.7403 -20.7226
   -20.7168 -20.7044 -20.6942 -20.6643 -20.6509 -20.6499 -20.6400 -20.6189
   -20.6121 -20.6036 -20.5928 -20.5434 -20.5168 -20.4931 -20.4791 -20.4659
   -20.4579 -20.4379 -20.4371 -20.4266 -20.4090 -20.3945 -20.3496 -20.3429
   -20.3253 -20.3159 -20.2956 -20.2907 -20.1989 -20.1653 -20.1516 -20.1162
   -20.0795 -20.0420 -19.9502 -19.9441 -19.9030 -19.8293 -19.7434 -19.6947
   -19.6183 -19.4860 -19.4436 -19.3923 -19.3601 -10.1830 -10.1058 -10.0535
   -10.0053  -9.9438  -9.8935  -9.8753  -9.8573  -9.8518  -9.8449  -9.7634
    -9.7450  -9.7212  -9.7094  -9.6717  -9.6601  -9.6557  -9.6374  -9.6282
    -9.6145  -9.5790  -9.5496  -9.4937  -9.4655  -9.4472  -9.4055  -9.4047
    -9.3809  -9.3645  -9.3508  -9.3217  -9.3106  -9.2835  -9.2729  -9.2633
    -9.2598  -9.2430  -9.2339  -9.1953  -9.1848  -9.1638  -9.1490  -9.1429
    -9.1232  -9.1202  -9.0917  -9.0857  -9.0781  -9.0503  -9.0332  -9.0180
    -9.0111  -9.0025  -8.9774  -8.9646  -8.9586  -8.9464  -8.9285  -8.9270
    -8.9054  -8.8923  -8.8777  -8.8709  -8.8687  -8.8405  -8.8384  -8.8213
    -8.8052  -8.7987  -8.7801  -8.7757  -8.7641  -8.7600  -8.7542  -8.7418
    -8.7386  -8.7166  -8.7136  -8.7120  -8.6822  -8.6648  -8.6502  -8.6419
    -8.6263  -8.6122  -8.5982  -8.5964  -8.5772  -8.5685  -8.5388  -8.5317
    -8.5204  -8.4982  -8.4703  -8.4589  -8.4479  -8.4403  -8.3776  -8.3662
    -8.3309  -8.3177  -8.3048  -8.3007  -8.2960  -8.2809  -8.2658  -8.2493
    -8.2387  -8.2285  -8.2154  -8.1809  -8.1763  -8.1602  -8.1339  -8.1055
    -8.0983  -8.0794  -7.9776  -7.9522  -7.8400  -7.8131  -7.7682  -7.6490
    -7.6317  -7.3095  -7.1758  -7.1665  -6.9435  -6.8447  -6.7690  -6.7576
    -6.7041  -6.6908  -6.6639  -6.6093  -6.5710  -6.5383  -6.5146  -6.4899
    -6.4739  -6.4604  -6.3890  -6.3749  -6.3258  -6.3045  -6.2662  -6.2532
    -6.2312  -6.1968  -6.1805  -6.1743  -6.1488  -6.1445  -6.0853  -6.0701
    -6.0428  -6.0206  -6.0078  -5.9861  -5.9718  -5.9628  -5.9372  -5.8993
    -5.8835  -5.8637  -5.8419  -5.8313  -5.8137  -5.7944  -5.7763  -5.7557
    -5.7442  -5.7143  -5.6903  -5.6800  -5.6564  -5.6374  -5.6114  -5.5964
    -5.5872  -5.5694  -5.5370  -5.5073  -5.4953  -5.4852  -5.4673  -5.4586
    -5.4431  -5.4328  -5.4156  -5.3897  -5.3755  -5.3715  -5.3565  -5.3384
    -5.3269  -5.3031  -5.2750  -5.2578  -5.2355  -5.2274  -5.1648  -5.1537
    -5.1445  -5.1253  -5.1066  -5.0692  -5.0672  -5.0553  -5.0471  -5.0262
    -5.0170  -5.0028  -4.9779  -4.9539  -4.9458  -4.9127  -4.8970  -4.8559
    -4.8303  -4.8123  -4.7879  -4.7793  -4.7569  -4.7431  -4.7188  -4.6994
    -4.6873  -4.6556  -4.6485  -4.6329  -4.6218  -4.5977  -4.5948  -4.5766
    -4.5419  -4.5072  -4.4944  -4.4493  -4.4101  -4.3179  -4.2970  -4.2895
    -4.2620  -4.2078  -4.1844  -4.1720  -4.1294  -4.1093  -4.1044  -4.0412
    -3.9737  -3.9637  -3.9131  -3.8880  -3.8830  -3.8524  -3.8389  -3.8327
    -3.8189  -3.8051  -3.7954  -3.7704  -3.7697  -3.7553  -3.7330  -3.7256
    -3.7170  -3.7036  -3.6850  -3.6740  -3.6455  -3.6435  -3.6171  -3.6135
    -3.6045  -3.5922  -3.5838  -3.5726  -3.5707  -3.5640  -3.5588  -3.5465
    -3.5363  -3.5260  -3.5134  -3.5085  -3.4931  -3.4830  -3.4767  -3.4738
    -3.4655  -3.4530  -3.4465  -3.4351  -3.4259  -3.4137  -3.3990  -3.3956
    -3.3780  -3.3708  -3.3688  -3.3626  -3.3469  -3.3339  -3.3301  -3.3209
    -3.3034  -3.2958  -3.2797  -3.2761  -3.2755  -3.2655  -3.2407  -3.2263
    -3.2147  -3.2022  -3.1918  -3.1891  -3.1788  -3.1637  -3.1547  -3.1482
    -3.1365  -3.1204  -3.1095  -3.1032  -3.0887  -3.0789  -3.0755  -3.0574
    -3.0474  -3.0382  -3.0304  -3.0288  -2.9989  -2.9809  -2.9630  -2.9622
    -2.9466  -2.9286  -2.9216  -2.9166  -2.9011  -2.8920  -2.8734  -2.8715
    -2.8500  -2.8367  -2.8245  -2.8185  -2.8026  -2.7890  -2.7808  -2.7715
    -2.7513  -2.7457  -2.7361  -2.7243  -2.7009  -2.6708  -2.6497  -2.6341
    -2.6320  -2.5982  -2.5657  -2.5115  -2.4620  -2.4467  -2.3481  -2.2940
    -2.2700  -2.1893  -2.0663  -1.6450

     highest occupied level (ev):    -1.6450

!    total energy              =   -4295.34371252 Ry
     estimated scf accuracy    <          1.3E-12 Ry

     convergence has been achieved in   9 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   500.000000000000     
     zero_current :     30.79s CPU     31.16s WALL (       2 calls)
 ZERO CURRENT CALCULATED
     routine_zero :     30.79s CPU     31.16s WALL (       2 calls)
     calcolo_i    :     22.47s CPU     24.44s WALL (       2 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is     1495.2 secs

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  5.66E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is     1522.7 secs

     total energy              =   -4295.34387820 Ry
     estimated scf accuracy    <       0.00006206 Ry

     iteration #  2     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.21E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is     1538.2 secs

     total energy              =   -4295.34389125 Ry
     estimated scf accuracy    <       0.00000697 Ry

     iteration #  3     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.97E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is     1554.6 secs

     total energy              =   -4295.34389285 Ry
     estimated scf accuracy    <       0.00000101 Ry

     iteration #  4     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.01E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is     1570.0 secs

     total energy              =   -4295.34389305 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  5     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.81E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is     1586.3 secs

     total energy              =   -4295.34389306 Ry
     estimated scf accuracy    <          7.4E-09 Ry

     iteration #  6     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.38E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is     1602.9 secs

     total energy              =   -4295.34389306 Ry
     estimated scf accuracy    <          7.6E-10 Ry

     iteration #  7     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is     1617.4 secs

     total energy              =   -4295.34389306 Ry
     estimated scf accuracy    <          5.9E-11 Ry

     iteration #  8     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is     1629.3 secs

     total energy              =   -4295.34389306 Ry
     estimated scf accuracy    <          1.8E-11 Ry

     iteration #  9     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is     1639.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (124544 PWs)   bands (ev):

   -22.1949 -22.0766 -22.0115 -22.0053 -21.9668 -21.8681 -21.8397 -21.8240
   -21.8094 -21.7975 -21.7909 -21.7728 -21.7556 -21.7483 -21.7202 -21.7176
   -21.6838 -21.6476 -21.6228 -21.6114 -21.5969 -21.5932 -21.5824 -21.5590
   -21.5281 -21.4999 -21.4917 -21.4760 -21.4619 -21.4503 -21.4169 -21.4134
   -21.4078 -21.4013 -21.3916 -21.3311 -21.3275 -21.3080 -21.2881 -21.2816
   -21.2720 -21.2472 -21.2347 -21.2228 -21.2084 -21.2035 -21.1944 -21.1712
   -21.1495 -21.1487 -21.1378 -21.1272 -21.1063 -21.0826 -21.0715 -21.0640
   -21.0606 -21.0523 -21.0414 -21.0270 -21.0152 -21.0035 -20.9893 -20.9727
   -20.9627 -20.9363 -20.9311 -20.9121 -20.9030 -20.8922 -20.8846 -20.8803
   -20.8409 -20.8257 -20.8143 -20.7598 -20.7512 -20.7449 -20.7401 -20.7229
   -20.7172 -20.7047 -20.6941 -20.6649 -20.6511 -20.6500 -20.6399 -20.6192
   -20.6122 -20.6036 -20.5928 -20.5433 -20.5143 -20.4935 -20.4791 -20.4648
   -20.4570 -20.4383 -20.4374 -20.4258 -20.4091 -20.3952 -20.3492 -20.3431
   -20.3261 -20.3162 -20.2958 -20.2919 -20.1981 -20.1643 -20.1511 -20.1170
   -20.0805 -20.0419 -19.9496 -19.9444 -19.9034 -19.8295 -19.7445 -19.6955
   -19.6181 -19.4870 -19.4452 -19.3927 -19.3612 -10.1853 -10.1075 -10.0528
   -10.0044  -9.9446  -9.8933  -9.8760  -9.8571  -9.8499  -9.8461  -9.7628
    -9.7450  -9.7193  -9.7087  -9.6703  -9.6599  -9.6549  -9.6367  -9.6275
    -9.6135  -9.5775  -9.5496  -9.4934  -9.4656  -9.4473  -9.4057  -9.4053
    -9.3813  -9.3646  -9.3512  -9.3199  -9.3102  -9.2847  -9.2724  -9.2628
    -9.2594  -9.2427  -9.2342  -9.1954  -9.1848  -9.1632  -9.1489  -9.1429
    -9.1233  -9.1201  -9.0917  -9.0856  -9.0784  -9.0503  -9.0334  -9.0181
    -9.0110  -9.0023  -8.9773  -8.9646  -8.9587  -8.9467  -8.9287  -8.9271
    -8.9052  -8.8924  -8.8777  -8.8710  -8.8688  -8.8403  -8.8387  -8.8209
    -8.8051  -8.7989  -8.7803  -8.7763  -8.7644  -8.7599  -8.7541  -8.7422
    -8.7385  -8.7158  -8.7129  -8.7115  -8.6816  -8.6647  -8.6502  -8.6428
    -8.6261  -8.6120  -8.5982  -8.5959  -8.5772  -8.5684  -8.5386  -8.5320
    -8.5199  -8.4978  -8.4698  -8.4587  -8.4480  -8.4405  -8.3782  -8.3666
    -8.3317  -8.3181  -8.3050  -8.3010  -8.2960  -8.2810  -8.2658  -8.2492
    -8.2387  -8.2280  -8.2154  -8.1805  -8.1764  -8.1602  -8.1338  -8.1054
    -8.0981  -8.0789  -7.9776  -7.9525  -7.8399  -7.8133  -7.7688  -7.6490
    -7.6319  -7.3094  -7.1756  -7.1662  -6.9434  -6.8444  -6.7690  -6.7574
    -6.7042  -6.6906  -6.6641  -6.6092  -6.5711  -6.5381  -6.5146  -6.4899
    -6.4738  -6.4600  -6.3885  -6.3748  -6.3256  -6.3041  -6.2662  -6.2530
    -6.2312  -6.1968  -6.1805  -6.1744  -6.1488  -6.1445  -6.0853  -6.0701
    -6.0426  -6.0207  -6.0078  -5.9858  -5.9718  -5.9629  -5.9372  -5.8996
    -5.8834  -5.8639  -5.8416  -5.8314  -5.8135  -5.7947  -5.7764  -5.7557
    -5.7443  -5.7142  -5.6902  -5.6801  -5.6563  -5.6373  -5.6115  -5.5964
    -5.5875  -5.5694  -5.5371  -5.5074  -5.4952  -5.4852  -5.4673  -5.4586
    -5.4432  -5.4326  -5.4154  -5.3895  -5.3758  -5.3714  -5.3563  -5.3384
    -5.3269  -5.3032  -5.2752  -5.2577  -5.2354  -5.2271  -5.1650  -5.1534
    -5.1444  -5.1254  -5.1064  -5.0690  -5.0671  -5.0555  -5.0470  -5.0263
    -5.0173  -5.0030  -4.9779  -4.9541  -4.9455  -4.9130  -4.8970  -4.8559
    -4.8306  -4.8121  -4.7876  -4.7793  -4.7569  -4.7429  -4.7188  -4.6996
    -4.6872  -4.6558  -4.6483  -4.6330  -4.6219  -4.5975  -4.5945  -4.5765
    -4.5418  -4.5070  -4.4947  -4.4494  -4.4105  -4.3181  -4.2971  -4.2898
    -4.2624  -4.2083  -4.1846  -4.1721  -4.1288  -4.1089  -4.1039  -4.0420
    -3.9736  -3.9635  -3.9136  -3.8884  -3.8831  -3.8527  -3.8389  -3.8325
    -3.8191  -3.8051  -3.7958  -3.7704  -3.7698  -3.7548  -3.7323  -3.7256
    -3.7169  -3.7035  -3.6847  -3.6740  -3.6454  -3.6435  -3.6171  -3.6135
    -3.6042  -3.5923  -3.5839  -3.5725  -3.5704  -3.5638  -3.5587  -3.5464
    -3.5363  -3.5260  -3.5133  -3.5083  -3.4930  -3.4826  -3.4766  -3.4739
    -3.4655  -3.4530  -3.4463  -3.4352  -3.4256  -3.4140  -3.3991  -3.3955
    -3.3782  -3.3709  -3.3688  -3.3627  -3.3467  -3.3341  -3.3301  -3.3209
    -3.3034  -3.2958  -3.2794  -3.2763  -3.2755  -3.2656  -3.2410  -3.2265
    -3.2146  -3.2021  -3.1920  -3.1892  -3.1790  -3.1639  -3.1549  -3.1482
    -3.1364  -3.1205  -3.1093  -3.1033  -3.0885  -3.0788  -3.0756  -3.0573
    -3.0472  -3.0385  -3.0303  -3.0288  -2.9990  -2.9804  -2.9633  -2.9622
    -2.9468  -2.9284  -2.9216  -2.9168  -2.9012  -2.8919  -2.8733  -2.8713
    -2.8501  -2.8368  -2.8248  -2.8187  -2.8026  -2.7892  -2.7808  -2.7715
    -2.7511  -2.7456  -2.7356  -2.7242  -2.7011  -2.6704  -2.6503  -2.6336
    -2.6321  -2.5984  -2.5658  -2.5114  -2.4621  -2.4469  -2.3481  -2.2948
    -2.2698  -2.1902  -2.0670  -1.6457

     highest occupied level (ev):    -1.6457

!    total energy              =   -4295.34389306 Ry
     estimated scf accuracy    <          1.3E-12 Ry

     convergence has been achieved in   9 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   500.000000000000     
 check_charge   500.000000000000     
 check_charge   500.000000000000     
     hartree_curr :     11.18s CPU     11.80s WALL (       2 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      0.12s CPU      0.13s WALL (       2 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :    580.10s CPU    619.43s WALL (       4 calls)
     kohn-first   :      0.79s CPU      0.79s WALL (       4 calls)
     kohn-second  :      0.78s CPU      0.79s WALL (       4 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :    728.44s CPU    779.56s WALL (       5 calls)
     kohn-first   :      0.98s CPU      0.99s WALL (       5 calls)
     kohn-second  :      0.98s CPU      0.99s WALL (       5 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :    878.47s CPU    939.62s WALL (       6 calls)
     kohn-first   :      1.18s CPU      1.19s WALL (       6 calls)
     kohn-second  :      1.18s CPU      1.18s WALL (       6 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :    919.16s CPU    981.00s WALL (       2 calls)
 KOHN CURRENT CALCULATED
total energy current:   0.552720862057E-02  0.594174322742E-02  0.115225850642E-01
center of mass velocity of type   1:  -0.179678207917E-18 -0.225859000016E-18  0.205485121149E-18
center of mass velocity of type   2:  -0.259524409383E-19  0.523899742306E-19  0.492853831651E-19
 STEP       953072   92.0721348200000     
     charge density from previous step

     total cpu time spent up to now is     2148.5 secs

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  4.0

     total cpu time spent up to now is     2170.5 secs

     total energy              =   -4292.73550344 Ry
     estimated scf accuracy    <      10.77595418 Ry

     iteration #  2     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.08E-03,  avg # of iterations =  3.0

     total cpu time spent up to now is     2186.8 secs

     total energy              =   -4295.02024892 Ry
     estimated scf accuracy    <       1.08467023 Ry

     iteration #  3     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.08E-04,  avg # of iterations =  3.0

     total cpu time spent up to now is     2203.1 secs

     total energy              =   -4295.26248925 Ry
     estimated scf accuracy    <       0.18347998 Ry

     iteration #  4     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.83E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is     2218.8 secs

     total energy              =   -4295.30076897 Ry
     estimated scf accuracy    <       0.00939359 Ry

     iteration #  5     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.39E-07,  avg # of iterations =  4.0

     total cpu time spent up to now is     2235.6 secs

     total energy              =   -4295.30212727 Ry
     estimated scf accuracy    <       0.00291158 Ry

     iteration #  6     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.91E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is     2251.5 secs

     total energy              =   -4295.30276248 Ry
     estimated scf accuracy    <       0.00022830 Ry

     iteration #  7     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.28E-08,  avg # of iterations =  4.0

     total cpu time spent up to now is     2268.0 secs

     total energy              =   -4295.30280972 Ry
     estimated scf accuracy    <       0.00002937 Ry

     iteration #  8     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.94E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is     2284.0 secs

     total energy              =   -4295.30281522 Ry
     estimated scf accuracy    <       0.00000333 Ry

     iteration #  9     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.33E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is     2300.1 secs

     total energy              =   -4295.30281591 Ry
     estimated scf accuracy    <       0.00000021 Ry

     iteration # 10     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.12E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is     2316.8 secs

     total energy              =   -4295.30281594 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration # 11     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.50E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is     2332.9 secs

     total energy              =   -4295.30281596 Ry
     estimated scf accuracy    <          3.0E-09 Ry

     iteration # 12     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.04E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is     2349.5 secs

     total energy              =   -4295.30281596 Ry
     estimated scf accuracy    <          6.7E-10 Ry

     iteration # 13     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is     2364.0 secs

     total energy              =   -4295.30281596 Ry
     estimated scf accuracy    <          7.3E-11 Ry

     iteration # 14     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is     2374.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (124544 PWs)   bands (ev):

   -22.4239 -22.3502 -22.0238 -21.9074 -21.8798 -21.8309 -21.8199 -21.7872
   -21.7568 -21.6946 -21.6528 -21.6129 -21.6051 -21.5916 -21.5763 -21.5309
   -21.5137 -21.5052 -21.4994 -21.4857 -21.4830 -21.4674 -21.4647 -21.4476
   -21.4378 -21.4130 -21.4067 -21.3973 -21.3863 -21.3579 -21.3558 -21.3459
   -21.3363 -21.3053 -21.3035 -21.2748 -21.2649 -21.2503 -21.2422 -21.2250
   -21.2106 -21.2055 -21.1835 -21.1755 -21.1725 -21.1583 -21.1528 -21.1331
   -21.1274 -21.1181 -21.0908 -21.0856 -21.0658 -21.0455 -21.0303 -21.0240
   -21.0070 -20.9881 -20.9856 -20.9773 -20.9695 -20.9600 -20.9485 -20.9379
   -20.9181 -20.9025 -20.8910 -20.8814 -20.8697 -20.8665 -20.8616 -20.8546
   -20.8197 -20.8117 -20.7973 -20.7810 -20.7582 -20.7560 -20.7471 -20.7271
   -20.7044 -20.6842 -20.6771 -20.6718 -20.6615 -20.6404 -20.6313 -20.6079
   -20.5933 -20.5624 -20.5600 -20.5545 -20.5363 -20.5120 -20.5021 -20.4934
   -20.4633 -20.4506 -20.4418 -20.4333 -20.3886 -20.3791 -20.3626 -20.3520
   -20.3245 -20.3160 -20.3080 -20.2894 -20.2803 -20.2738 -20.2598 -20.2388
   -20.2348 -20.2150 -20.1835 -20.1398 -20.1286 -20.0956 -20.0652 -20.0205
   -19.9221 -19.7127 -19.7014 -19.6693 -19.6231 -10.4640 -10.4140 -10.2427
   -10.0162  -9.9520  -9.9305  -9.9057  -9.8329  -9.7904  -9.7748  -9.6649
    -9.6518  -9.5866  -9.5766  -9.5420  -9.5312  -9.5186  -9.5034  -9.4788
    -9.4276  -9.3905  -9.3833  -9.3745  -9.3726  -9.3265  -9.3173  -9.3103
    -9.3007  -9.2925  -9.2891  -9.2769  -9.2749  -9.2698  -9.2648  -9.2570
    -9.2308  -9.2263  -9.2039  -9.1793  -9.1638  -9.1603  -9.1553  -9.1407
    -9.1300  -9.1103  -9.0955  -9.0661  -9.0527  -9.0490  -9.0423  -9.0287
    -9.0128  -9.0003  -8.9872  -8.9684  -8.9496  -8.9373  -8.9238  -8.9140
    -8.8739  -8.8646  -8.8614  -8.8492  -8.8338  -8.8293  -8.8063  -8.7947
    -8.7786  -8.7770  -8.7604  -8.7458  -8.7380  -8.7350  -8.7037  -8.6962
    -8.6920  -8.6815  -8.6691  -8.6498  -8.6460  -8.6426  -8.6313  -8.6170
    -8.5907  -8.5535  -8.5404  -8.5271  -8.5126  -8.5024  -8.4968  -8.4898
    -8.4771  -8.4674  -8.4567  -8.4544  -8.4464  -8.4337  -8.4111  -8.4086
    -8.3834  -8.3779  -8.3604  -8.3467  -8.3283  -8.3098  -8.2880  -8.2847
    -8.2796  -8.2173  -8.1571  -8.1429  -8.1311  -8.1185  -8.1010  -8.0605
    -8.0543  -8.0166  -8.0008  -7.9891  -7.9643  -7.8020  -7.7896  -7.7683
    -7.6542  -7.4777  -6.9628  -6.9282  -6.9111  -6.8258  -6.7964  -6.7821
    -6.7336  -6.6559  -6.6020  -6.5795  -6.5340  -6.5144  -6.4919  -6.4539
    -6.4138  -6.3833  -6.3530  -6.3396  -6.3240  -6.2976  -6.2850  -6.2545
    -6.2298  -6.1984  -6.1813  -6.1645  -6.1573  -6.1289  -6.1093  -6.0989
    -6.0708  -6.0541  -6.0190  -6.0054  -5.9858  -5.9752  -5.9507  -5.9264
    -5.9091  -5.9065  -5.8742  -5.8650  -5.8402  -5.8264  -5.8045  -5.7622
    -5.7498  -5.7147  -5.7066  -5.6882  -5.6618  -5.6599  -5.6365  -5.6196
    -5.6026  -5.5740  -5.5333  -5.5018  -5.4953  -5.4691  -5.4543  -5.4224
    -5.3989  -5.3892  -5.3766  -5.3609  -5.3506  -5.3309  -5.3183  -5.3082
    -5.2897  -5.2714  -5.2648  -5.2436  -5.2372  -5.1987  -5.1931  -5.1746
    -5.1575  -5.1457  -5.1247  -5.1093  -5.0760  -5.0654  -5.0316  -5.0019
    -4.9951  -4.9889  -4.9578  -4.9427  -4.9220  -4.9010  -4.8937  -4.8830
    -4.8680  -4.8467  -4.8364  -4.8202  -4.8022  -4.7386  -4.7270  -4.7205
    -4.6916  -4.6825  -4.6429  -4.6328  -4.6113  -4.5900  -4.5857  -4.5571
    -4.5426  -4.5098  -4.5003  -4.4890  -4.4776  -4.4482  -4.4106  -4.3826
    -4.3648  -4.2699  -4.2198  -4.1925  -4.1736  -4.1604  -4.0896  -4.0575
    -4.0240  -3.9967  -3.9754  -3.9696  -3.9073  -3.8553  -3.8406  -3.8202
    -3.8089  -3.7974  -3.7750  -3.7731  -3.7461  -3.7314  -3.7204  -3.7108
    -3.6971  -3.6705  -3.6588  -3.6480  -3.6426  -3.6382  -3.6206  -3.6073
    -3.5848  -3.5792  -3.5655  -3.5597  -3.5484  -3.5434  -3.5306  -3.5152
    -3.5123  -3.4977  -3.4887  -3.4803  -3.4699  -3.4578  -3.4566  -3.4452
    -3.4262  -3.4150  -3.4084  -3.3946  -3.3806  -3.3767  -3.3642  -3.3528
    -3.3478  -3.3418  -3.3400  -3.3268  -3.3171  -3.3140  -3.3070  -3.2903
    -3.2844  -3.2771  -3.2703  -3.2674  -3.2416  -3.2393  -3.2270  -3.2248
    -3.2106  -3.2071  -3.1953  -3.1945  -3.1783  -3.1691  -3.1555  -3.1380
    -3.1368  -3.1259  -3.1175  -3.0995  -3.0958  -3.0691  -3.0662  -3.0396
    -3.0274  -3.0258  -3.0097  -3.0015  -2.9903  -2.9870  -2.9674  -2.9608
    -2.9556  -2.9484  -2.9354  -2.9333  -2.9218  -2.9130  -2.9019  -2.8919
    -2.8858  -2.8725  -2.8651  -2.8462  -2.8389  -2.8253  -2.8068  -2.7913
    -2.7889  -2.7748  -2.7593  -2.7429  -2.7073  -2.6964  -2.6865  -2.6611
    -2.6601  -2.5988  -2.5816  -2.5567  -2.5470  -2.5075  -2.5047  -2.4114
    -2.3832  -2.3824  -2.1699  -1.9274

     highest occupied level (ev):    -1.9274

!    total energy              =   -4295.30281596 Ry
     estimated scf accuracy    <          5.2E-12 Ry

     convergence has been achieved in  14 iterations
     charge density from previous step

     total cpu time spent up to now is     2375.5 secs

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  5.89E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is     2403.1 secs

     total energy              =   -4295.30256228 Ry
     estimated scf accuracy    <       0.00006390 Ry

     iteration #  2     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.39E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is     2418.7 secs

     total energy              =   -4295.30257575 Ry
     estimated scf accuracy    <       0.00000628 Ry

     iteration #  3     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.28E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is     2434.8 secs

     total energy              =   -4295.30257718 Ry
     estimated scf accuracy    <       0.00000099 Ry

     iteration #  4     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.91E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is     2450.0 secs

     total energy              =   -4295.30257738 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  5     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.44E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is     2465.2 secs

     total energy              =   -4295.30257738 Ry
     estimated scf accuracy    <          5.2E-09 Ry

     iteration #  6     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.24E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is     2481.8 secs

     total energy              =   -4295.30257738 Ry
     estimated scf accuracy    <          5.7E-10 Ry

     iteration #  7     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is     2496.0 secs

     total energy              =   -4295.30257738 Ry
     estimated scf accuracy    <          3.7E-11 Ry

     iteration #  8     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is     2506.8 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (124544 PWs)   bands (ev):

   -22.4230 -22.3491 -22.0240 -21.9077 -21.8803 -21.8312 -21.8201 -21.7864
   -21.7568 -21.6945 -21.6524 -21.6131 -21.6055 -21.5916 -21.5761 -21.5311
   -21.5142 -21.5058 -21.4999 -21.4857 -21.4834 -21.4675 -21.4647 -21.4476
   -21.4377 -21.4132 -21.4071 -21.3975 -21.3866 -21.3585 -21.3556 -21.3464
   -21.3365 -21.3058 -21.3040 -21.2748 -21.2651 -21.2502 -21.2425 -21.2262
   -21.2104 -21.2057 -21.1829 -21.1755 -21.1721 -21.1579 -21.1529 -21.1334
   -21.1273 -21.1183 -21.0909 -21.0854 -21.0659 -21.0453 -21.0309 -21.0240
   -21.0073 -20.9889 -20.9856 -20.9770 -20.9696 -20.9599 -20.9490 -20.9382
   -20.9183 -20.9029 -20.8910 -20.8808 -20.8698 -20.8658 -20.8616 -20.8548
   -20.8197 -20.8120 -20.7971 -20.7809 -20.7583 -20.7565 -20.7471 -20.7282
   -20.7051 -20.6841 -20.6774 -20.6721 -20.6607 -20.6408 -20.6313 -20.6081
   -20.5936 -20.5623 -20.5603 -20.5545 -20.5359 -20.5116 -20.5019 -20.4930
   -20.4630 -20.4503 -20.4415 -20.4329 -20.3883 -20.3790 -20.3635 -20.3516
   -20.3249 -20.3158 -20.3078 -20.2889 -20.2798 -20.2741 -20.2606 -20.2383
   -20.2338 -20.2146 -20.1829 -20.1393 -20.1289 -20.0967 -20.0653 -20.0214
   -19.9218 -19.7130 -19.7003 -19.6692 -19.6232 -10.4634 -10.4134 -10.2433
   -10.0171  -9.9494  -9.9309  -9.9061  -9.8336  -9.7899  -9.7749  -9.6658
    -9.6520  -9.5863  -9.5765  -9.5418  -9.5316  -9.5189  -9.5036  -9.4789
    -9.4274  -9.3905  -9.3834  -9.3747  -9.3724  -9.3271  -9.3180  -9.3108
    -9.3007  -9.2930  -9.2896  -9.2774  -9.2753  -9.2699  -9.2651  -9.2575
    -9.2301  -9.2250  -9.2044  -9.1791  -9.1640  -9.1604  -9.1555  -9.1409
    -9.1301  -9.1102  -9.0956  -9.0662  -9.0529  -9.0494  -9.0424  -9.0294
    -9.0128  -9.0005  -8.9869  -8.9682  -8.9496  -8.9376  -8.9238  -8.9140
    -8.8738  -8.8649  -8.8611  -8.8491  -8.8335  -8.8293  -8.8061  -8.7947
    -8.7782  -8.7766  -8.7603  -8.7461  -8.7384  -8.7354  -8.7034  -8.6960
    -8.6926  -8.6816  -8.6696  -8.6491  -8.6465  -8.6431  -8.6316  -8.6172
    -8.5899  -8.5535  -8.5401  -8.5269  -8.5129  -8.5020  -8.4968  -8.4900
    -8.4771  -8.4671  -8.4568  -8.4546  -8.4472  -8.4336  -8.4106  -8.4085
    -8.3821  -8.3771  -8.3600  -8.3465  -8.3293  -8.3094  -8.2877  -8.2844
    -8.2798  -8.2177  -8.1569  -8.1426  -8.1312  -8.1183  -8.1013  -8.0609
    -8.0535  -8.0165  -7.9995  -7.9887  -7.9644  -7.8019  -7.7895  -7.7675
    -7.6540  -7.4781  -6.9629  -6.9286  -6.9106  -6.8260  -6.7967  -6.7821
    -6.7327  -6.6559  -6.6023  -6.5797  -6.5345  -6.5147  -6.4923  -6.4544
    -6.4140  -6.3832  -6.3527  -6.3397  -6.3241  -6.2971  -6.2846  -6.2545
    -6.2299  -6.1987  -6.1811  -6.1642  -6.1578  -6.1289  -6.1095  -6.0991
    -6.0706  -6.0540  -6.0190  -6.0055  -5.9858  -5.9753  -5.9508  -5.9265
    -5.9093  -5.9066  -5.8742  -5.8650  -5.8402  -5.8263  -5.8044  -5.7623
    -5.7498  -5.7145  -5.7068  -5.6882  -5.6615  -5.6600  -5.6365  -5.6195
    -5.6028  -5.5741  -5.5334  -5.5020  -5.4949  -5.4691  -5.4543  -5.4223
    -5.3991  -5.3894  -5.3765  -5.3608  -5.3506  -5.3309  -5.3183  -5.3079
    -5.2897  -5.2715  -5.2651  -5.2434  -5.2374  -5.1989  -5.1933  -5.1747
    -5.1575  -5.1458  -5.1248  -5.1095  -5.0760  -5.0656  -5.0317  -5.0024
    -4.9951  -4.9889  -4.9577  -4.9430  -4.9219  -4.9014  -4.8940  -4.8830
    -4.8682  -4.8465  -4.8363  -4.8201  -4.8016  -4.7384  -4.7272  -4.7205
    -4.6916  -4.6826  -4.6429  -4.6329  -4.6113  -4.5900  -4.5857  -4.5574
    -4.5425  -4.5098  -4.5003  -4.4892  -4.4776  -4.4483  -4.4105  -4.3825
    -4.3648  -4.2700  -4.2200  -4.1925  -4.1735  -4.1606  -4.0893  -4.0575
    -4.0240  -3.9968  -3.9756  -3.9700  -3.9073  -3.8550  -3.8406  -3.8202
    -3.8088  -3.7974  -3.7749  -3.7733  -3.7463  -3.7316  -3.7203  -3.7109
    -3.6972  -3.6706  -3.6590  -3.6481  -3.6428  -3.6384  -3.6207  -3.6075
    -3.5849  -3.5793  -3.5655  -3.5600  -3.5483  -3.5434  -3.5305  -3.5153
    -3.5123  -3.4975  -3.4887  -3.4802  -3.4696  -3.4578  -3.4566  -3.4452
    -3.4263  -3.4152  -3.4085  -3.3946  -3.3806  -3.3768  -3.3643  -3.3529
    -3.3478  -3.3419  -3.3399  -3.3268  -3.3170  -3.3139  -3.3069  -3.2905
    -3.2843  -3.2772  -3.2701  -3.2672  -3.2418  -3.2393  -3.2271  -3.2248
    -3.2106  -3.2071  -3.1951  -3.1946  -3.1785  -3.1692  -3.1553  -3.1380
    -3.1367  -3.1259  -3.1174  -3.0993  -3.0959  -3.0690  -3.0660  -3.0394
    -3.0272  -3.0259  -3.0100  -3.0014  -2.9902  -2.9871  -2.9677  -2.9611
    -2.9557  -2.9483  -2.9357  -2.9332  -2.9220  -2.9131  -2.9018  -2.8915
    -2.8861  -2.8723  -2.8648  -2.8460  -2.8390  -2.8251  -2.8070  -2.7913
    -2.7887  -2.7749  -2.7595  -2.7431  -2.7075  -2.6963  -2.6857  -2.6609
    -2.6597  -2.5987  -2.5818  -2.5569  -2.5471  -2.5075  -2.5047  -2.4118
    -2.3832  -2.3823  -2.1696  -1.9278

     highest occupied level (ev):    -1.9278

!    total energy              =   -4295.30257738 Ry
     estimated scf accuracy    <          4.7E-12 Ry

     convergence has been achieved in   8 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   499.999999999999     
     zero_current :     46.09s CPU     46.62s WALL (       3 calls)
 ZERO CURRENT CALCULATED
     routine_zero :     46.09s CPU     46.62s WALL (       3 calls)
     calcolo_i    :     33.60s CPU     36.62s WALL (       3 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is     2535.1 secs

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  5.89E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is     2562.6 secs

     total energy              =   -4295.30230630 Ry
     estimated scf accuracy    <       0.00006390 Ry

     iteration #  2     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.39E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is     2578.0 secs

     total energy              =   -4295.30231977 Ry
     estimated scf accuracy    <       0.00000627 Ry

     iteration #  3     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.27E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is     2594.1 secs

     total energy              =   -4295.30232120 Ry
     estimated scf accuracy    <       0.00000099 Ry

     iteration #  4     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.89E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is     2609.5 secs

     total energy              =   -4295.30232140 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  5     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.44E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is     2624.6 secs

     total energy              =   -4295.30232140 Ry
     estimated scf accuracy    <          5.2E-09 Ry

     iteration #  6     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.21E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is     2641.1 secs

     total energy              =   -4295.30232140 Ry
     estimated scf accuracy    <          5.7E-10 Ry

     iteration #  7     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is     2655.4 secs

     total energy              =   -4295.30232140 Ry
     estimated scf accuracy    <          3.7E-11 Ry

     iteration #  8     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is     2666.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (124544 PWs)   bands (ev):

   -22.4221 -22.3480 -22.0242 -21.9079 -21.8808 -21.8316 -21.8203 -21.7857
   -21.7568 -21.6944 -21.6521 -21.6134 -21.6059 -21.5916 -21.5760 -21.5314
   -21.5147 -21.5064 -21.5004 -21.4857 -21.4837 -21.4676 -21.4646 -21.4476
   -21.4376 -21.4135 -21.4076 -21.3977 -21.3869 -21.3590 -21.3553 -21.3468
   -21.3366 -21.3064 -21.3045 -21.2749 -21.2653 -21.2501 -21.2427 -21.2275
   -21.2103 -21.2060 -21.1823 -21.1756 -21.1718 -21.1576 -21.1529 -21.1337
   -21.1271 -21.1184 -21.0910 -21.0852 -21.0661 -21.0451 -21.0315 -21.0239
   -21.0075 -20.9896 -20.9855 -20.9768 -20.9698 -20.9598 -20.9495 -20.9384
   -20.9185 -20.9033 -20.8910 -20.8803 -20.8700 -20.8650 -20.8615 -20.8551
   -20.8196 -20.8123 -20.7969 -20.7808 -20.7585 -20.7568 -20.7470 -20.7293
   -20.7057 -20.6840 -20.6777 -20.6723 -20.6600 -20.6413 -20.6312 -20.6083
   -20.5940 -20.5623 -20.5607 -20.5543 -20.5355 -20.5114 -20.5016 -20.4927
   -20.4628 -20.4500 -20.4412 -20.4325 -20.3880 -20.3788 -20.3645 -20.3511
   -20.3254 -20.3156 -20.3076 -20.2883 -20.2793 -20.2744 -20.2615 -20.2378
   -20.2326 -20.2141 -20.1822 -20.1387 -20.1292 -20.0977 -20.0654 -20.0224
   -19.9215 -19.7133 -19.6992 -19.6690 -19.6234 -10.4628 -10.4129 -10.2439
   -10.0180  -9.9469  -9.9313  -9.9066  -9.8342  -9.7893  -9.7749  -9.6666
    -9.6522  -9.5860  -9.5765  -9.5416  -9.5318  -9.5192  -9.5039  -9.4789
    -9.4273  -9.3905  -9.3835  -9.3750  -9.3721  -9.3277  -9.3188  -9.3114
    -9.3006  -9.2936  -9.2901  -9.2780  -9.2756  -9.2700  -9.2653  -9.2580
    -9.2294  -9.2238  -9.2048  -9.1790  -9.1642  -9.1605  -9.1557  -9.1411
    -9.1302  -9.1102  -9.0956  -9.0664  -9.0532  -9.0497  -9.0424  -9.0300
    -9.0128  -9.0007  -8.9866  -8.9680  -8.9496  -8.9378  -8.9239  -8.9141
    -8.8737  -8.8652  -8.8607  -8.8490  -8.8333  -8.8292  -8.8059  -8.7947
    -8.7778  -8.7762  -8.7602  -8.7463  -8.7387  -8.7358  -8.7032  -8.6958
    -8.6932  -8.6817  -8.6701  -8.6485  -8.6471  -8.6435  -8.6320  -8.6174
    -8.5892  -8.5535  -8.5397  -8.5267  -8.5131  -8.5016  -8.4969  -8.4902
    -8.4772  -8.4669  -8.4569  -8.4547  -8.4480  -8.4335  -8.4102  -8.4082
    -8.3807  -8.3763  -8.3595  -8.3463  -8.3302  -8.3089  -8.2877  -8.2841
    -8.2800  -8.2181  -8.1566  -8.1422  -8.1313  -8.1181  -8.1016  -8.0614
    -8.0527  -8.0164  -7.9982  -7.9884  -7.9646  -7.8018  -7.7894  -7.7666
    -7.6538  -7.4785  -6.9630  -6.9290  -6.9101  -6.8262  -6.7969  -6.7822
    -6.7318  -6.6559  -6.6027  -6.5800  -6.5349  -6.5149  -6.4927  -6.4549
    -6.4142  -6.3831  -6.3523  -6.3398  -6.3242  -6.2966  -6.2842  -6.2546
    -6.2300  -6.1990  -6.1809  -6.1640  -6.1581  -6.1289  -6.1098  -6.0992
    -6.0704  -6.0539  -6.0190  -6.0056  -5.9859  -5.9754  -5.9508  -5.9266
    -5.9095  -5.9066  -5.8741  -5.8650  -5.8403  -5.8262  -5.8044  -5.7623
    -5.7499  -5.7144  -5.7069  -5.6882  -5.6612  -5.6600  -5.6365  -5.6194
    -5.6029  -5.5741  -5.5335  -5.5022  -5.4946  -5.4692  -5.4544  -5.4221
    -5.3992  -5.3896  -5.3764  -5.3608  -5.3507  -5.3308  -5.3183  -5.3075
    -5.2898  -5.2716  -5.2653  -5.2432  -5.2377  -5.1990  -5.1935  -5.1747
    -5.1575  -5.1459  -5.1249  -5.1096  -5.0760  -5.0658  -5.0318  -5.0029
    -4.9951  -4.9890  -4.9577  -4.9434  -4.9219  -4.9017  -4.8943  -4.8829
    -4.8685  -4.8463  -4.8362  -4.8200  -4.8010  -4.7382  -4.7275  -4.7205
    -4.6916  -4.6828  -4.6429  -4.6329  -4.6112  -4.5899  -4.5856  -4.5577
    -4.5425  -4.5098  -4.5003  -4.4894  -4.4775  -4.4483  -4.4104  -4.3824
    -4.3649  -4.2701  -4.2202  -4.1926  -4.1734  -4.1607  -4.0891  -4.0575
    -4.0240  -3.9970  -3.9758  -3.9704  -3.9074  -3.8546  -3.8406  -3.8202
    -3.8088  -3.7973  -3.7748  -3.7734  -3.7465  -3.7317  -3.7202  -3.7109
    -3.6973  -3.6708  -3.6592  -3.6483  -3.6430  -3.6386  -3.6208  -3.6077
    -3.5850  -3.5794  -3.5656  -3.5602  -3.5483  -3.5434  -3.5304  -3.5154
    -3.5124  -3.4973  -3.4887  -3.4800  -3.4692  -3.4578  -3.4566  -3.4452
    -3.4265  -3.4153  -3.4087  -3.3946  -3.3806  -3.3770  -3.3645  -3.3530
    -3.3477  -3.3420  -3.3397  -3.3268  -3.3169  -3.3138  -3.3068  -3.2907
    -3.2842  -3.2773  -3.2699  -3.2670  -3.2420  -3.2392  -3.2271  -3.2249
    -3.2106  -3.2071  -3.1950  -3.1947  -3.1786  -3.1693  -3.1550  -3.1380
    -3.1367  -3.1258  -3.1173  -3.0992  -3.0959  -3.0690  -3.0658  -3.0391
    -3.0270  -3.0259  -3.0102  -3.0014  -2.9901  -2.9873  -2.9680  -2.9613
    -2.9558  -2.9483  -2.9359  -2.9331  -2.9221  -2.9132  -2.9017  -2.8911
    -2.8863  -2.8722  -2.8645  -2.8457  -2.8391  -2.8249  -2.8071  -2.7914
    -2.7886  -2.7750  -2.7597  -2.7433  -2.7077  -2.6963  -2.6849  -2.6607
    -2.6592  -2.5985  -2.5819  -2.5572  -2.5473  -2.5075  -2.5047  -2.4122
    -2.3836  -2.3819  -2.1693  -1.9283

     highest occupied level (ev):    -1.9283

!    total energy              =   -4295.30232140 Ry
     estimated scf accuracy    <          4.7E-12 Ry

     convergence has been achieved in   8 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   499.999999999999     
 check_charge   500.000000000000     
 check_charge   499.999999999999     
     hartree_curr :     16.74s CPU     17.67s WALL (       3 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      0.19s CPU      0.19s WALL (       3 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :   1026.36s CPU   1096.33s WALL (       7 calls)
     kohn-first   :      1.38s CPU      1.39s WALL (       7 calls)
     kohn-second  :      1.37s CPU      1.38s WALL (       7 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :   1172.86s CPU   1252.18s WALL (       8 calls)
     kohn-first   :      1.58s CPU      1.59s WALL (       8 calls)
     kohn-second  :      1.57s CPU      1.58s WALL (       8 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :   1319.99s CPU   1408.64s WALL (       9 calls)
     kohn-first   :      1.77s CPU      1.78s WALL (       9 calls)
     kohn-second  :      1.77s CPU      1.77s WALL (       9 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :   1380.84s CPU   1470.55s WALL (       3 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.564261299379E-02 -0.717512176205E-02  0.278813006402E-01
center of mass velocity of type   1:   0.931377319655E-20 -0.199275939018E-18  0.150572666678E-18
center of mass velocity of type   2:   0.409417946765E-19  0.372550927862E-19  0.155229553276E-19
 STEP       953104   92.0752309900000     
     charge density from previous step

     total cpu time spent up to now is     3164.6 secs

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  4.0

     total cpu time spent up to now is     3186.7 secs

     total energy              =   -4292.64703764 Ry
     estimated scf accuracy    <      11.05074957 Ry

     iteration #  2     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.11E-03,  avg # of iterations =  2.0

     total cpu time spent up to now is     3202.2 secs

     total energy              =   -4295.03889581 Ry
     estimated scf accuracy    <       0.90702109 Ry

     iteration #  3     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.07E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is     3218.8 secs

     total energy              =   -4295.23653491 Ry
     estimated scf accuracy    <       0.13960457 Ry

     iteration #  4     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.40E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is     3234.4 secs

     total energy              =   -4295.26594716 Ry
     estimated scf accuracy    <       0.00776251 Ry

     iteration #  5     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.76E-07,  avg # of iterations =  4.0

     total cpu time spent up to now is     3250.3 secs

     total energy              =   -4295.26695097 Ry
     estimated scf accuracy    <       0.00146993 Ry

     iteration #  6     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.47E-07,  avg # of iterations =  4.0

     total cpu time spent up to now is     3266.9 secs

     total energy              =   -4295.26730225 Ry
     estimated scf accuracy    <       0.00020755 Ry

     iteration #  7     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.08E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is     3281.0 secs

     total energy              =   -4295.26734189 Ry
     estimated scf accuracy    <       0.00001299 Ry

     iteration #  8     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.30E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is     3297.7 secs

     total energy              =   -4295.26734500 Ry
     estimated scf accuracy    <       0.00000188 Ry

     iteration #  9     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.88E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is     3313.2 secs

     total energy              =   -4295.26734537 Ry
     estimated scf accuracy    <       0.00000012 Ry

     iteration # 10     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.19E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is     3329.7 secs

     total energy              =   -4295.26734539 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration # 11     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.29E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is     3345.7 secs

     total energy              =   -4295.26734540 Ry
     estimated scf accuracy    <          2.3E-09 Ry

     iteration # 12     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.33E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is     3361.8 secs

     total energy              =   -4295.26734540 Ry
     estimated scf accuracy    <          3.9E-10 Ry

     iteration # 13     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is     3374.5 secs

     total energy              =   -4295.26734540 Ry
     estimated scf accuracy    <          3.4E-11 Ry

     iteration # 14     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is     3385.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (124544 PWs)   bands (ev):

   -22.1945 -22.0639 -22.0207 -21.9450 -21.9196 -21.8717 -21.8659 -21.8111
   -21.7384 -21.7024 -21.6882 -21.6707 -21.6524 -21.6333 -21.6168 -21.6085
   -21.5843 -21.5683 -21.5287 -21.5228 -21.5195 -21.4907 -21.4714 -21.4616
   -21.4498 -21.4432 -21.4341 -21.4076 -21.4049 -21.3868 -21.3753 -21.3606
   -21.3467 -21.3385 -21.3198 -21.3130 -21.2881 -21.2827 -21.2790 -21.2663
   -21.2520 -21.2435 -21.2387 -21.2284 -21.2261 -21.2106 -21.2064 -21.1865
   -21.1723 -21.1676 -21.1543 -21.1435 -21.1319 -21.1213 -21.0900 -21.0859
   -21.0723 -21.0584 -21.0519 -21.0370 -21.0292 -21.0152 -21.0009 -20.9976
   -20.9626 -20.9449 -20.9329 -20.9135 -20.9034 -20.8858 -20.8529 -20.8206
   -20.8094 -20.7864 -20.7843 -20.7667 -20.7649 -20.7561 -20.7524 -20.7353
   -20.7217 -20.7110 -20.6916 -20.6717 -20.6541 -20.6459 -20.6418 -20.6310
   -20.6111 -20.5989 -20.5858 -20.5803 -20.5534 -20.5350 -20.4980 -20.4872
   -20.4761 -20.4603 -20.4491 -20.4450 -20.4356 -20.4222 -20.4128 -20.4047
   -20.3837 -20.3655 -20.3310 -20.3172 -20.3046 -20.2973 -20.2882 -20.2573
   -20.2499 -20.2484 -20.2396 -20.1239 -20.1060 -20.0875 -20.0170 -20.0126
   -19.8834 -19.8227 -19.7867 -19.6692 -19.5167 -10.2961 -10.2489 -10.0559
    -9.9808  -9.9487  -9.9102  -9.8917  -9.7462  -9.7177  -9.6777  -9.6626
    -9.6004  -9.5817  -9.5675  -9.5665  -9.5606  -9.5480  -9.5152  -9.5022
    -9.4941  -9.4690  -9.4664  -9.4537  -9.4415  -9.4325  -9.4219  -9.4149
    -9.4019  -9.3842  -9.3692  -9.3641  -9.3547  -9.3362  -9.3095  -9.3011
    -9.2634  -9.2458  -9.2396  -9.2308  -9.2007  -9.1884  -9.1673  -9.1499
    -9.1446  -9.1156  -9.1062  -9.0922  -9.0864  -9.0825  -9.0783  -9.0612
    -9.0548  -9.0444  -9.0294  -9.0153  -9.0039  -8.9825  -8.9746  -8.9592
    -8.9447  -8.9338  -8.9154  -8.8948  -8.8810  -8.8695  -8.8571  -8.8137
    -8.7979  -8.7889  -8.7748  -8.7595  -8.7535  -8.7405  -8.7365  -8.7359
    -8.7038  -8.6683  -8.6638  -8.6479  -8.6422  -8.6276  -8.6218  -8.6143
    -8.6075  -8.5756  -8.5683  -8.5557  -8.5375  -8.5286  -8.5056  -8.4865
    -8.4724  -8.4701  -8.4347  -8.4309  -8.4148  -8.3998  -8.3683  -8.3583
    -8.3492  -8.3437  -8.3326  -8.3265  -8.3087  -8.2980  -8.2775  -8.2601
    -8.2446  -8.2119  -8.1928  -8.1862  -8.1375  -8.1299  -8.0961  -8.0892
    -8.0843  -8.0088  -7.9875  -7.8533  -7.8145  -7.7111  -7.6995  -7.6632
    -7.6195  -7.6043  -7.2381  -6.9046  -6.8618  -6.8427  -6.8175  -6.7894
    -6.7644  -6.7228  -6.6824  -6.6727  -6.6165  -6.5775  -6.5198  -6.5058
    -6.4920  -6.4426  -6.4376  -6.3788  -6.3563  -6.3352  -6.3063  -6.2914
    -6.2735  -6.2253  -6.2150  -6.1847  -6.1671  -6.1452  -6.1239  -6.1038
    -6.0680  -6.0523  -6.0242  -6.0080  -5.9767  -5.9640  -5.9636  -5.9373
    -5.9113  -5.9029  -5.8686  -5.8611  -5.8489  -5.8147  -5.8036  -5.7857
    -5.7734  -5.7306  -5.7219  -5.7079  -5.6903  -5.6706  -5.6366  -5.6230
    -5.6187  -5.6017  -5.5821  -5.5534  -5.5371  -5.5255  -5.4898  -5.4728
    -5.4371  -5.3926  -5.3634  -5.3621  -5.3439  -5.3264  -5.3106  -5.2902
    -5.2846  -5.2570  -5.2399  -5.2331  -5.2210  -5.2167  -5.1992  -5.1765
    -5.1712  -5.1526  -5.1450  -5.1066  -5.0832  -5.0760  -5.0330  -5.0046
    -4.9923  -4.9729  -4.9575  -4.9348  -4.9152  -4.8970  -4.8921  -4.8606
    -4.8453  -4.8380  -4.8291  -4.7944  -4.7757  -4.7486  -4.7379  -4.7174
    -4.6880  -4.6503  -4.6399  -4.6326  -4.6190  -4.5907  -4.5837  -4.5533
    -4.5435  -4.5179  -4.4960  -4.4864  -4.4404  -4.4159  -4.4127  -4.3622
    -4.3340  -4.3143  -4.2194  -4.1852  -4.1358  -4.1213  -4.0849  -4.0532
    -4.0348  -4.0235  -4.0086  -3.9994  -3.9534  -3.9054  -3.8625  -3.8308
    -3.8072  -3.8056  -3.7843  -3.7757  -3.7593  -3.7545  -3.7404  -3.7308
    -3.7116  -3.6993  -3.6805  -3.6694  -3.6615  -3.6471  -3.6376  -3.6253
    -3.6144  -3.6006  -3.5877  -3.5779  -3.5718  -3.5669  -3.5604  -3.5558
    -3.5445  -3.5301  -3.5232  -3.5044  -3.4911  -3.4875  -3.4821  -3.4616
    -3.4607  -3.4557  -3.4418  -3.4156  -3.4079  -3.3997  -3.3889  -3.3772
    -3.3700  -3.3636  -3.3591  -3.3543  -3.3494  -3.3406  -3.3278  -3.3177
    -3.3167  -3.3036  -3.2882  -3.2775  -3.2686  -3.2586  -3.2478  -3.2466
    -3.2336  -3.2237  -3.2147  -3.2018  -3.1978  -3.1858  -3.1740  -3.1676
    -3.1578  -3.1362  -3.1288  -3.1243  -3.1150  -3.0974  -3.0969  -3.0857
    -3.0769  -3.0637  -3.0539  -3.0382  -3.0360  -3.0124  -3.0088  -2.9834
    -2.9711  -2.9575  -2.9276  -2.9120  -2.9035  -2.8823  -2.8797  -2.8642
    -2.8624  -2.8580  -2.8240  -2.8149  -2.7913  -2.7686  -2.7632  -2.7493
    -2.7409  -2.7295  -2.7225  -2.7139  -2.6960  -2.6826  -2.6673  -2.6479
    -2.6153  -2.6112  -2.5816  -2.5448  -2.5332  -2.4803  -2.4767  -2.3230
    -2.3045  -2.2860  -2.2002  -2.0963

     highest occupied level (ev):    -2.0963

!    total energy              =   -4295.26734540 Ry
     estimated scf accuracy    <          6.5E-12 Ry

     convergence has been achieved in  14 iterations
     charge density from previous step

     total cpu time spent up to now is     3386.0 secs

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  6.36E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is     3413.3 secs

     total energy              =   -4295.26738806 Ry
     estimated scf accuracy    <       0.00006910 Ry

     iteration #  2     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.91E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is     3429.0 secs

     total energy              =   -4295.26740304 Ry
     estimated scf accuracy    <       0.00000825 Ry

     iteration #  3     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.25E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is     3445.4 secs

     total energy              =   -4295.26740496 Ry
     estimated scf accuracy    <       0.00000117 Ry

     iteration #  4     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.17E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is     3460.6 secs

     total energy              =   -4295.26740518 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  5     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.71E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is     3476.9 secs

     total energy              =   -4295.26740518 Ry
     estimated scf accuracy    <          9.6E-09 Ry

     iteration #  6     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.56E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is     3493.0 secs

     total energy              =   -4295.26740519 Ry
     estimated scf accuracy    <          1.1E-09 Ry

     iteration #  7     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.07E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is     3508.6 secs

     total energy              =   -4295.26740519 Ry
     estimated scf accuracy    <          9.0E-11 Ry

     iteration #  8     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is     3520.3 secs

     total energy              =   -4295.26740519 Ry
     estimated scf accuracy    <          2.2E-11 Ry

     iteration #  9     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is     3531.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (124544 PWs)   bands (ev):

   -22.1939 -22.0652 -22.0223 -21.9453 -21.9190 -21.8714 -21.8656 -21.8111
   -21.7374 -21.7040 -21.6878 -21.6706 -21.6532 -21.6328 -21.6166 -21.6085
   -21.5839 -21.5684 -21.5289 -21.5223 -21.5194 -21.4903 -21.4711 -21.4610
   -21.4492 -21.4429 -21.4337 -21.4083 -21.4052 -21.3866 -21.3753 -21.3607
   -21.3466 -21.3382 -21.3194 -21.3125 -21.2882 -21.2833 -21.2793 -21.2675
   -21.2521 -21.2436 -21.2388 -21.2287 -21.2265 -21.2109 -21.2064 -21.1871
   -21.1717 -21.1668 -21.1536 -21.1434 -21.1318 -21.1215 -21.0896 -21.0855
   -21.0723 -21.0585 -21.0516 -21.0374 -21.0298 -21.0155 -21.0018 -20.9980
   -20.9624 -20.9447 -20.9327 -20.9134 -20.9034 -20.8858 -20.8528 -20.8203
   -20.8085 -20.7866 -20.7846 -20.7670 -20.7649 -20.7565 -20.7525 -20.7354
   -20.7224 -20.7105 -20.6918 -20.6716 -20.6547 -20.6455 -20.6424 -20.6310
   -20.6114 -20.5993 -20.5861 -20.5808 -20.5529 -20.5344 -20.4991 -20.4866
   -20.4762 -20.4608 -20.4496 -20.4452 -20.4359 -20.4219 -20.4132 -20.4054
   -20.3841 -20.3657 -20.3317 -20.3165 -20.3042 -20.2965 -20.2871 -20.2563
   -20.2503 -20.2483 -20.2401 -20.1237 -20.1047 -20.0875 -20.0167 -20.0124
   -19.8833 -19.8229 -19.7870 -19.6694 -19.5177 -10.2946 -10.2507 -10.0552
    -9.9806  -9.9502  -9.9109  -9.8906  -9.7458  -9.7179  -9.6797  -9.6623
    -9.5990  -9.5817  -9.5678  -9.5667  -9.5605  -9.5478  -9.5155  -9.5024
    -9.4935  -9.4686  -9.4662  -9.4529  -9.4410  -9.4322  -9.4216  -9.4145
    -9.4019  -9.3844  -9.3695  -9.3642  -9.3540  -9.3362  -9.3093  -9.3023
    -9.2635  -9.2461  -9.2393  -9.2308  -9.2011  -9.1886  -9.1664  -9.1499
    -9.1442  -9.1153  -9.1057  -9.0923  -9.0862  -9.0822  -9.0782  -9.0613
    -9.0546  -9.0440  -9.0307  -9.0155  -9.0046  -8.9833  -8.9750  -8.9593
    -8.9442  -8.9338  -8.9150  -8.8930  -8.8812  -8.8709  -8.8574  -8.8138
    -8.7978  -8.7885  -8.7745  -8.7590  -8.7531  -8.7400  -8.7361  -8.7354
    -8.7035  -8.6684  -8.6636  -8.6477  -8.6422  -8.6275  -8.6220  -8.6143
    -8.6075  -8.5757  -8.5683  -8.5556  -8.5375  -8.5288  -8.5063  -8.4865
    -8.4725  -8.4706  -8.4344  -8.4307  -8.4149  -8.3999  -8.3684  -8.3582
    -8.3494  -8.3438  -8.3329  -8.3264  -8.3098  -8.2985  -8.2778  -8.2604
    -8.2450  -8.2113  -8.1926  -8.1857  -8.1381  -8.1294  -8.0957  -8.0897
    -8.0845  -8.0078  -7.9876  -7.8539  -7.8151  -7.7112  -7.6998  -7.6625
    -7.6205  -7.6040  -7.2385  -6.9045  -6.8618  -6.8424  -6.8173  -6.7893
    -6.7644  -6.7227  -6.6823  -6.6727  -6.6163  -6.5777  -6.5199  -6.5060
    -6.4922  -6.4428  -6.4380  -6.3792  -6.3565  -6.3354  -6.3063  -6.2919
    -6.2734  -6.2252  -6.2151  -6.1851  -6.1670  -6.1451  -6.1239  -6.1037
    -6.0681  -6.0529  -6.0244  -6.0082  -5.9768  -5.9642  -5.9636  -5.9373
    -5.9113  -5.9029  -5.8687  -5.8613  -5.8489  -5.8146  -5.8037  -5.7858
    -5.7734  -5.7306  -5.7216  -5.7079  -5.6903  -5.6706  -5.6366  -5.6230
    -5.6188  -5.6015  -5.5822  -5.5533  -5.5368  -5.5255  -5.4899  -5.4727
    -5.4371  -5.3928  -5.3634  -5.3622  -5.3439  -5.3264  -5.3106  -5.2902
    -5.2846  -5.2571  -5.2397  -5.2330  -5.2214  -5.2169  -5.1993  -5.1764
    -5.1710  -5.1525  -5.1447  -5.1064  -5.0832  -5.0761  -5.0332  -5.0046
    -4.9923  -4.9730  -4.9574  -4.9348  -4.9153  -4.8969  -4.8921  -4.8605
    -4.8452  -4.8380  -4.8291  -4.7942  -4.7755  -4.7485  -4.7376  -4.7174
    -4.6883  -4.6507  -4.6401  -4.6329  -4.6194  -4.5908  -4.5838  -4.5530
    -4.5434  -4.5178  -4.4957  -4.4864  -4.4402  -4.4159  -4.4128  -4.3620
    -4.3337  -4.3145  -4.2191  -4.1853  -4.1359  -4.1216  -4.0848  -4.0533
    -4.0348  -4.0235  -4.0084  -3.9991  -3.9537  -3.9055  -3.8626  -3.8304
    -3.8073  -3.8053  -3.7844  -3.7757  -3.7594  -3.7545  -3.7405  -3.7308
    -3.7116  -3.6993  -3.6805  -3.6693  -3.6613  -3.6471  -3.6376  -3.6254
    -3.6144  -3.6005  -3.5877  -3.5777  -3.5718  -3.5668  -3.5602  -3.5555
    -3.5446  -3.5301  -3.5230  -3.5045  -3.4911  -3.4873  -3.4820  -3.4617
    -3.4608  -3.4556  -3.4419  -3.4155  -3.4081  -3.3996  -3.3892  -3.3774
    -3.3700  -3.3637  -3.3591  -3.3545  -3.3495  -3.3407  -3.3279  -3.3179
    -3.3167  -3.3035  -3.2883  -3.2775  -3.2689  -3.2586  -3.2481  -3.2465
    -3.2336  -3.2237  -3.2147  -3.2020  -3.1980  -3.1859  -3.1740  -3.1678
    -3.1580  -3.1366  -3.1288  -3.1244  -3.1150  -3.0975  -3.0970  -3.0857
    -3.0770  -3.0640  -3.0539  -3.0384  -3.0361  -3.0124  -3.0089  -2.9834
    -2.9710  -2.9581  -2.9277  -2.9122  -2.9038  -2.8825  -2.8798  -2.8643
    -2.8624  -2.8581  -2.8242  -2.8152  -2.7912  -2.7683  -2.7628  -2.7492
    -2.7405  -2.7291  -2.7224  -2.7142  -2.6959  -2.6824  -2.6670  -2.6477
    -2.6152  -2.6111  -2.5816  -2.5444  -2.5330  -2.4802  -2.4765  -2.3228
    -2.3043  -2.2862  -2.2005  -2.0968

     highest occupied level (ev):    -2.0968

!    total energy              =   -4295.26740519 Ry
     estimated scf accuracy    <          1.2E-12 Ry

     convergence has been achieved in   9 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   500.000000000000     
     zero_current :     61.40s CPU     62.12s WALL (       4 calls)
 ZERO CURRENT CALCULATED
     routine_zero :     61.40s CPU     62.12s WALL (       4 calls)
     calcolo_i    :     44.85s CPU     48.86s WALL (       4 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is     3559.5 secs

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  6.36E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is     3587.1 secs

     total energy              =   -4295.26743039 Ry
     estimated scf accuracy    <       0.00006908 Ry

     iteration #  2     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.91E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is     3602.7 secs

     total energy              =   -4295.26744537 Ry
     estimated scf accuracy    <       0.00000823 Ry

     iteration #  3     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.23E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is     3619.2 secs

     total energy              =   -4295.26744728 Ry
     estimated scf accuracy    <       0.00000117 Ry

     iteration #  4     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.17E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is     3634.6 secs

     total energy              =   -4295.26744750 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  5     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.72E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is     3651.0 secs

     total energy              =   -4295.26744751 Ry
     estimated scf accuracy    <          9.5E-09 Ry

     iteration #  6     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.54E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is     3667.2 secs

     total energy              =   -4295.26744751 Ry
     estimated scf accuracy    <          1.1E-09 Ry

     iteration #  7     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.07E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is     3682.8 secs

     total energy              =   -4295.26744751 Ry
     estimated scf accuracy    <          9.0E-11 Ry

     iteration #  8     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is     3694.6 secs

     total energy              =   -4295.26744751 Ry
     estimated scf accuracy    <          2.2E-11 Ry

     iteration #  9     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is     3705.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (124544 PWs)   bands (ev):

   -22.1933 -22.0666 -22.0239 -21.9457 -21.9185 -21.8713 -21.8653 -21.8112
   -21.7364 -21.7057 -21.6874 -21.6705 -21.6539 -21.6324 -21.6165 -21.6086
   -21.5835 -21.5685 -21.5292 -21.5218 -21.5193 -21.4899 -21.4708 -21.4605
   -21.4485 -21.4426 -21.4333 -21.4091 -21.4055 -21.3863 -21.3752 -21.3608
   -21.3465 -21.3378 -21.3189 -21.3119 -21.2884 -21.2840 -21.2796 -21.2686
   -21.2523 -21.2437 -21.2389 -21.2289 -21.2268 -21.2112 -21.2064 -21.1879
   -21.1713 -21.1659 -21.1527 -21.1432 -21.1317 -21.1216 -21.0893 -21.0851
   -21.0723 -21.0587 -21.0513 -21.0378 -21.0305 -21.0158 -21.0027 -20.9983
   -20.9622 -20.9444 -20.9326 -20.9134 -20.9033 -20.8857 -20.8526 -20.8200
   -20.8076 -20.7868 -20.7848 -20.7674 -20.7649 -20.7568 -20.7526 -20.7354
   -20.7232 -20.7100 -20.6919 -20.6715 -20.6553 -20.6452 -20.6427 -20.6310
   -20.6117 -20.5996 -20.5865 -20.5814 -20.5524 -20.5337 -20.5002 -20.4860
   -20.4764 -20.4614 -20.4501 -20.4455 -20.4362 -20.4217 -20.4137 -20.4060
   -20.3845 -20.3658 -20.3324 -20.3159 -20.3039 -20.2956 -20.2861 -20.2554
   -20.2507 -20.2482 -20.2406 -20.1236 -20.1034 -20.0874 -20.0164 -20.0123
   -19.8833 -19.8232 -19.7873 -19.6697 -19.5187 -10.2930 -10.2526 -10.0544
    -9.9805  -9.9516  -9.9116  -9.8895  -9.7454  -9.7181  -9.6820  -9.6617
    -9.5977  -9.5817  -9.5681  -9.5668  -9.5604  -9.5475  -9.5158  -9.5027
    -9.4928  -9.4684  -9.4660  -9.4521  -9.4405  -9.4319  -9.4212  -9.4140
    -9.4019  -9.3846  -9.3698  -9.3642  -9.3534  -9.3361  -9.3092  -9.3035
    -9.2636  -9.2465  -9.2390  -9.2309  -9.2016  -9.1889  -9.1655  -9.1499
    -9.1439  -9.1150  -9.1052  -9.0925  -9.0861  -9.0818  -9.0781  -9.0614
    -9.0544  -9.0437  -9.0321  -9.0156  -9.0053  -8.9843  -8.9754  -8.9595
    -8.9437  -8.9337  -8.9146  -8.8913  -8.8814  -8.8722  -8.8577  -8.8139
    -8.7978  -8.7881  -8.7741  -8.7585  -8.7527  -8.7395  -8.7361  -8.7343
    -8.7031  -8.6684  -8.6635  -8.6476  -8.6423  -8.6275  -8.6221  -8.6142
    -8.6075  -8.5756  -8.5683  -8.5555  -8.5375  -8.5290  -8.5069  -8.4865
    -8.4726  -8.4710  -8.4340  -8.4305  -8.4151  -8.4000  -8.3685  -8.3580
    -8.3496  -8.3439  -8.3331  -8.3262  -8.3111  -8.2988  -8.2782  -8.2606
    -8.2454  -8.2107  -8.1925  -8.1852  -8.1387  -8.1289  -8.0953  -8.0901
    -8.0848  -8.0068  -7.9877  -7.8546  -7.8156  -7.7112  -7.7002  -7.6619
    -7.6214  -7.6038  -7.2389  -6.9045  -6.8618  -6.8420  -6.8170  -6.7892
    -6.7645  -6.7227  -6.6823  -6.6727  -6.6161  -6.5778  -6.5199  -6.5061
    -6.4923  -6.4430  -6.4383  -6.3796  -6.3568  -6.3356  -6.3063  -6.2924
    -6.2733  -6.2251  -6.2152  -6.1855  -6.1668  -6.1451  -6.1239  -6.1037
    -6.0682  -6.0534  -6.0246  -6.0084  -5.9768  -5.9644  -5.9636  -5.9372
    -5.9114  -5.9029  -5.8689  -5.8615  -5.8489  -5.8145  -5.8039  -5.7858
    -5.7733  -5.7307  -5.7214  -5.7079  -5.6903  -5.6706  -5.6365  -5.6230
    -5.6188  -5.6014  -5.5824  -5.5533  -5.5365  -5.5256  -5.4900  -5.4726
    -5.4371  -5.3929  -5.3634  -5.3622  -5.3439  -5.3265  -5.3106  -5.2902
    -5.2846  -5.2572  -5.2395  -5.2330  -5.2217  -5.2171  -5.1993  -5.1764
    -5.1708  -5.1523  -5.1445  -5.1062  -5.0832  -5.0761  -5.0335  -5.0047
    -4.9924  -4.9732  -4.9574  -4.9347  -4.9153  -4.8968  -4.8921  -4.8605
    -4.8452  -4.8380  -4.8290  -4.7939  -4.7754  -4.7484  -4.7373  -4.7174
    -4.6885  -4.6512  -4.6402  -4.6332  -4.6199  -4.5908  -4.5839  -4.5528
    -4.5434  -4.5178  -4.4954  -4.4863  -4.4400  -4.4160  -4.4130  -4.3619
    -4.3334  -4.3148  -4.2188  -4.1854  -4.1360  -4.1219  -4.0848  -4.0534
    -4.0347  -4.0235  -4.0083  -3.9988  -3.9539  -3.9056  -3.8627  -3.8300
    -3.8074  -3.8049  -3.7845  -3.7757  -3.7594  -3.7545  -3.7405  -3.7308
    -3.7115  -3.6994  -3.6806  -3.6692  -3.6610  -3.6470  -3.6376  -3.6254
    -3.6145  -3.6004  -3.5878  -3.5776  -3.5718  -3.5668  -3.5600  -3.5552
    -3.5447  -3.5302  -3.5228  -3.5047  -3.4912  -3.4871  -3.4819  -3.4618
    -3.4608  -3.4555  -3.4420  -3.4154  -3.4083  -3.3994  -3.3894  -3.3776
    -3.3700  -3.3637  -3.3591  -3.3546  -3.3495  -3.3408  -3.3280  -3.3180
    -3.3167  -3.3033  -3.2883  -3.2776  -3.2691  -3.2586  -3.2484  -3.2465
    -3.2336  -3.2238  -3.2146  -3.2021  -3.1982  -3.1860  -3.1740  -3.1679
    -3.1581  -3.1369  -3.1288  -3.1244  -3.1150  -3.0976  -3.0971  -3.0857
    -3.0770  -3.0642  -3.0540  -3.0387  -3.0361  -3.0124  -3.0089  -2.9835
    -2.9709  -2.9588  -2.9278  -2.9125  -2.9040  -2.8826  -2.8799  -2.8643
    -2.8625  -2.8582  -2.8245  -2.8156  -2.7912  -2.7679  -2.7624  -2.7492
    -2.7401  -2.7287  -2.7223  -2.7144  -2.6957  -2.6822  -2.6667  -2.6474
    -2.6151  -2.6109  -2.5816  -2.5441  -2.5329  -2.4801  -2.4763  -2.3225
    -2.3040  -2.2864  -2.2008  -2.0972

     highest occupied level (ev):    -2.0972

!    total energy              =   -4295.26744751 Ry
     estimated scf accuracy    <          1.2E-12 Ry

     convergence has been achieved in   9 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   500.000000000000     
 check_charge   500.000000000000     
 check_charge   500.000000000000     
     hartree_curr :     22.32s CPU     23.58s WALL (       4 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      0.25s CPU      0.25s WALL (       4 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :   1465.72s CPU   1562.86s WALL (      10 calls)
     kohn-first   :      1.97s CPU      1.98s WALL (      10 calls)
     kohn-second  :      1.96s CPU      1.97s WALL (      10 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :   1611.47s CPU   1717.12s WALL (      11 calls)
     kohn-first   :      2.17s CPU      2.18s WALL (      11 calls)
     kohn-second  :      2.16s CPU      2.17s WALL (      11 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :   1759.70s CPU   1876.29s WALL (      12 calls)
     kohn-first   :      2.36s CPU      2.38s WALL (      12 calls)
     kohn-second  :      2.35s CPU      2.37s WALL (      12 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :   1840.95s CPU   1958.89s WALL (       4 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.929350872712E-02 -0.409825798927E-02 -0.994865182677E-02
center of mass velocity of type   1:   0.293383855691E-18  0.186275463931E-18 -0.185111242281E-18
center of mass velocity of type   2:   0.482424346040E-19  0.333743539543E-19 -0.461807920995E-19
 STEP       953136   92.0783271600000     
     charge density from previous step

     total cpu time spent up to now is     4203.0 secs

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  3.0

     total cpu time spent up to now is     4224.7 secs

     total energy              =   -4292.48380488 Ry
     estimated scf accuracy    <      11.54932256 Ry

     iteration #  2     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.15E-03,  avg # of iterations =  2.0

     total cpu time spent up to now is     4240.2 secs

     total energy              =   -4295.02776402 Ry
     estimated scf accuracy    <       1.18920966 Ry

     iteration #  3     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.19E-04,  avg # of iterations =  3.0

     total cpu time spent up to now is     4256.5 secs

     total energy              =   -4295.29487951 Ry
     estimated scf accuracy    <       0.16267644 Ry

     iteration #  4     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.63E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is     4271.6 secs

     total energy              =   -4295.32735772 Ry
     estimated scf accuracy    <       0.00641057 Ry

     iteration #  5     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.41E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is     4287.4 secs

     total energy              =   -4295.32815573 Ry
     estimated scf accuracy    <       0.00111059 Ry

     iteration #  6     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.11E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is     4303.6 secs

     total energy              =   -4295.32837576 Ry
     estimated scf accuracy    <       0.00015934 Ry

     iteration #  7     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.59E-08,  avg # of iterations =  4.0

     total cpu time spent up to now is     4318.5 secs

     total energy              =   -4295.32840731 Ry
     estimated scf accuracy    <       0.00001919 Ry

     iteration #  8     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.92E-09,  avg # of iterations =  4.0

     total cpu time spent up to now is     4334.9 secs

     total energy              =   -4295.32841173 Ry
     estimated scf accuracy    <       0.00000559 Ry

     iteration #  9     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.59E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is     4349.8 secs

     total energy              =   -4295.32841269 Ry
     estimated scf accuracy    <       0.00000015 Ry

     iteration # 10     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.53E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is     4367.3 secs

     total energy              =   -4295.32841274 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration # 11     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.54E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is     4382.6 secs

     total energy              =   -4295.32841274 Ry
     estimated scf accuracy    <          6.1E-09 Ry

     iteration # 12     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.05E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is     4399.2 secs

     total energy              =   -4295.32841274 Ry
     estimated scf accuracy    <          6.8E-10 Ry

     iteration # 13     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is     4414.9 secs

     total energy              =   -4295.32841275 Ry
     estimated scf accuracy    <          1.0E-10 Ry

     iteration # 14     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is     4426.9 secs

     total energy              =   -4295.32841275 Ry
     estimated scf accuracy    <          1.3E-11 Ry

     iteration # 15     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is     4437.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (124544 PWs)   bands (ev):

   -22.1724 -22.0712 -21.9943 -21.9870 -21.9570 -21.9433 -21.9031 -21.8984
   -21.8814 -21.8338 -21.8270 -21.8234 -21.7770 -21.7697 -21.7557 -21.7430
   -21.7401 -21.7172 -21.6983 -21.6914 -21.6665 -21.6359 -21.6341 -21.5509
   -21.5248 -21.5001 -21.4944 -21.4859 -21.4755 -21.4637 -21.4444 -21.4286
   -21.3963 -21.3848 -21.3693 -21.3527 -21.3130 -21.3070 -21.2979 -21.2834
   -21.2808 -21.2739 -21.2625 -21.2446 -21.2393 -21.2228 -21.1970 -21.1878
   -21.1739 -21.1649 -21.1461 -21.1198 -21.1141 -21.0967 -21.0701 -21.0353
   -21.0312 -21.0163 -21.0132 -20.9889 -20.9772 -20.9591 -20.9407 -20.9374
   -20.9243 -20.9124 -20.8843 -20.8716 -20.8647 -20.8401 -20.8259 -20.8190
   -20.8057 -20.7853 -20.7751 -20.7669 -20.7552 -20.7478 -20.7444 -20.7293
   -20.7176 -20.7042 -20.6945 -20.6751 -20.6645 -20.6608 -20.6496 -20.6345
   -20.6084 -20.5913 -20.5852 -20.5621 -20.5478 -20.5369 -20.5224 -20.5095
   -20.4495 -20.4357 -20.4202 -20.4168 -20.4126 -20.3984 -20.3919 -20.3603
   -20.3298 -20.3153 -20.2842 -20.2677 -20.2457 -20.2073 -20.1959 -20.1916
   -20.0985 -20.0623 -20.0342 -19.9976 -19.8804 -19.8233 -19.8142 -19.7537
   -19.7492 -19.7071 -19.6545 -19.6403 -19.6309 -10.3803 -10.1659 -10.0930
   -10.0402  -9.9411  -9.9031  -9.8901  -9.8203  -9.8102  -9.7807  -9.7440
    -9.6962  -9.6542  -9.6511  -9.6265  -9.6007  -9.5580  -9.5402  -9.5061
    -9.4817  -9.4689  -9.4491  -9.4355  -9.4217  -9.4110  -9.3901  -9.3858
    -9.3718  -9.3491  -9.3401  -9.3257  -9.3049  -9.2979  -9.2877  -9.2716
    -9.2589  -9.2523  -9.2337  -9.2252  -9.1854  -9.1698  -9.1376  -9.1218
    -9.1033  -9.0991  -9.0809  -9.0766  -9.0720  -9.0631  -9.0610  -9.0197
    -9.0001  -8.9742  -8.9706  -8.9632  -8.9401  -8.9326  -8.9166  -8.9015
    -8.9004  -8.8761  -8.8684  -8.8591  -8.8542  -8.8433  -8.8318  -8.8240
    -8.8174  -8.8102  -8.7752  -8.7621  -8.7540  -8.7513  -8.7462  -8.7319
    -8.7129  -8.6919  -8.6862  -8.6779  -8.6310  -8.6235  -8.6194  -8.5932
    -8.5860  -8.5822  -8.5646  -8.5611  -8.5471  -8.5414  -8.5367  -8.5088
    -8.4997  -8.4853  -8.4450  -8.4381  -8.4155  -8.4037  -8.4014  -8.3947
    -8.3895  -8.3630  -8.3407  -8.3342  -8.3244  -8.3157  -8.2943  -8.2526
    -8.2365  -8.2238  -8.2039  -8.1736  -8.1540  -8.1154  -8.1039  -8.0890
    -8.0805  -8.0589  -8.0242  -7.9742  -7.9091  -7.8802  -7.6820  -7.6487
    -7.6235  -7.4502  -7.0016  -6.9227  -6.8804  -6.8645  -6.8340  -6.7815
    -6.7689  -6.7602  -6.7337  -6.6444  -6.6240  -6.6064  -6.5816  -6.5168
    -6.5020  -6.4912  -6.4485  -6.4379  -6.4063  -6.3891  -6.3752  -6.3605
    -6.3134  -6.2710  -6.2157  -6.1821  -6.1780  -6.1434  -6.1308  -6.0934
    -6.0591  -6.0482  -6.0241  -6.0127  -5.9938  -5.9681  -5.9428  -5.9358
    -5.8963  -5.8835  -5.8795  -5.8608  -5.8451  -5.8145  -5.7989  -5.7817
    -5.7758  -5.7549  -5.7385  -5.7217  -5.7091  -5.6873  -5.6821  -5.6618
    -5.6440  -5.6205  -5.5841  -5.5718  -5.5432  -5.5312  -5.4940  -5.4862
    -5.4508  -5.3922  -5.3816  -5.3662  -5.3365  -5.3214  -5.3114  -5.2955
    -5.2578  -5.2517  -5.2441  -5.2346  -5.2167  -5.2065  -5.1775  -5.1552
    -5.1398  -5.1207  -5.1062  -5.0820  -5.0582  -5.0513  -5.0371  -4.9980
    -4.9721  -4.9645  -4.9469  -4.9403  -4.9236  -4.9105  -4.8876  -4.8819
    -4.8588  -4.8398  -4.8148  -4.8002  -4.7792  -4.7646  -4.7519  -4.7394
    -4.7306  -4.7167  -4.6901  -4.6647  -4.6337  -4.6145  -4.6120  -4.5645
    -4.5479  -4.5267  -4.5029  -4.4614  -4.4555  -4.4357  -4.4066  -4.3695
    -4.3132  -4.2927  -4.2295  -4.2239  -4.2073  -4.1515  -4.1003  -4.0622
    -4.0459  -4.0350  -3.9965  -3.9924  -3.9505  -3.9061  -3.8372  -3.8293
    -3.8107  -3.7732  -3.7663  -3.7593  -3.7435  -3.7411  -3.7221  -3.7078
    -3.6950  -3.6734  -3.6690  -3.6496  -3.6402  -3.6260  -3.6217  -3.6053
    -3.5990  -3.5910  -3.5830  -3.5797  -3.5758  -3.5677  -3.5481  -3.5400
    -3.5326  -3.5201  -3.5182  -3.5067  -3.4933  -3.4902  -3.4735  -3.4695
    -3.4635  -3.4599  -3.4471  -3.4435  -3.4356  -3.4213  -3.4110  -3.4038
    -3.3990  -3.3840  -3.3808  -3.3797  -3.3709  -3.3682  -3.3502  -3.3398
    -3.3296  -3.3234  -3.3027  -3.2947  -3.2822  -3.2717  -3.2502  -3.2319
    -3.2227  -3.2173  -3.2048  -3.2011  -3.1735  -3.1692  -3.1599  -3.1559
    -3.1500  -3.1467  -3.1274  -3.1107  -3.1064  -3.1024  -3.0906  -3.0811
    -3.0728  -3.0673  -3.0449  -3.0202  -3.0158  -3.0057  -2.9964  -2.9910
    -2.9783  -2.9587  -2.9473  -2.9441  -2.9401  -2.9213  -2.8973  -2.8809
    -2.8711  -2.8481  -2.8344  -2.8029  -2.7767  -2.7576  -2.7353  -2.7261
    -2.7195  -2.6855  -2.6819  -2.6577  -2.6540  -2.6043  -2.5975  -2.5762
    -2.5538  -2.5448  -2.5336  -2.5098  -2.4989  -2.4839  -2.4072  -2.3967
    -2.3890  -2.3811  -2.3399  -2.3202

     highest occupied level (ev):    -2.3202

!    total energy              =   -4295.32841275 Ry
     estimated scf accuracy    <          1.7E-12 Ry

     convergence has been achieved in  15 iterations
     charge density from previous step

     total cpu time spent up to now is     4438.4 secs

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  6.04E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is     4466.0 secs

     total energy              =   -4295.32854142 Ry
     estimated scf accuracy    <       0.00006576 Ry

     iteration #  2     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.58E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is     4481.5 secs

     total energy              =   -4295.32855558 Ry
     estimated scf accuracy    <       0.00000726 Ry

     iteration #  3     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.26E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is     4497.4 secs

     total energy              =   -4295.32855724 Ry
     estimated scf accuracy    <       0.00000097 Ry

     iteration #  4     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is     4512.6 secs

     total energy              =   -4295.32855743 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  5     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.65E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is     4528.1 secs

     total energy              =   -4295.32855743 Ry
     estimated scf accuracy    <          5.8E-09 Ry

     iteration #  6     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.76E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is     4544.4 secs

     total energy              =   -4295.32855744 Ry
     estimated scf accuracy    <          5.9E-10 Ry

     iteration #  7     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is     4558.7 secs

     total energy              =   -4295.32855744 Ry
     estimated scf accuracy    <          3.3E-11 Ry

     iteration #  8     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is     4569.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (124544 PWs)   bands (ev):

   -22.1701 -22.0727 -21.9935 -21.9862 -21.9580 -21.9438 -21.9009 -21.8989
   -21.8819 -21.8350 -21.8282 -21.8211 -21.7776 -21.7721 -21.7566 -21.7428
   -21.7394 -21.7175 -21.6988 -21.6915 -21.6678 -21.6355 -21.6335 -21.5508
   -21.5250 -21.5007 -21.4952 -21.4866 -21.4745 -21.4626 -21.4443 -21.4284
   -21.3957 -21.3846 -21.3696 -21.3531 -21.3134 -21.3075 -21.2979 -21.2835
   -21.2817 -21.2737 -21.2630 -21.2445 -21.2389 -21.2229 -21.1965 -21.1865
   -21.1734 -21.1651 -21.1459 -21.1198 -21.1140 -21.0967 -21.0701 -21.0351
   -21.0310 -21.0164 -21.0142 -20.9889 -20.9771 -20.9592 -20.9410 -20.9374
   -20.9243 -20.9119 -20.8838 -20.8711 -20.8641 -20.8401 -20.8254 -20.8187
   -20.8054 -20.7854 -20.7745 -20.7669 -20.7549 -20.7473 -20.7432 -20.7291
   -20.7177 -20.7044 -20.6947 -20.6754 -20.6643 -20.6607 -20.6499 -20.6346
   -20.6085 -20.5916 -20.5856 -20.5611 -20.5480 -20.5355 -20.5230 -20.5098
   -20.4503 -20.4368 -20.4205 -20.4172 -20.4128 -20.3986 -20.3911 -20.3599
   -20.3290 -20.3146 -20.2839 -20.2687 -20.2461 -20.2074 -20.1966 -20.1921
   -20.0997 -20.0625 -20.0328 -19.9976 -19.8793 -19.8227 -19.8133 -19.7538
   -19.7493 -19.7075 -19.6541 -19.6401 -19.6297 -10.3787 -10.1641 -10.0938
   -10.0408  -9.9385  -9.9032  -9.8910  -9.8202  -9.8100  -9.7819  -9.7447
    -9.6965  -9.6537  -9.6506  -9.6262  -9.6006  -9.5573  -9.5403  -9.5057
    -9.4818  -9.4691  -9.4489  -9.4357  -9.4226  -9.4109  -9.3900  -9.3862
    -9.3716  -9.3486  -9.3397  -9.3252  -9.3042  -9.2973  -9.2890  -9.2726
    -9.2586  -9.2529  -9.2338  -9.2258  -9.1864  -9.1692  -9.1373  -9.1214
    -9.1031  -9.0987  -9.0813  -9.0765  -9.0712  -9.0635  -9.0610  -9.0193
    -8.9997  -8.9739  -8.9704  -8.9630  -8.9400  -8.9325  -8.9165  -8.9014
    -8.8999  -8.8756  -8.8681  -8.8587  -8.8542  -8.8433  -8.8318  -8.8241
    -8.8174  -8.8105  -8.7752  -8.7629  -8.7544  -8.7512  -8.7463  -8.7321
    -8.7133  -8.6931  -8.6861  -8.6775  -8.6309  -8.6233  -8.6189  -8.5927
    -8.5852  -8.5824  -8.5646  -8.5612  -8.5471  -8.5407  -8.5378  -8.5088
    -8.4996  -8.4853  -8.4445  -8.4379  -8.4155  -8.4042  -8.4017  -8.3956
    -8.3903  -8.3633  -8.3408  -8.3339  -8.3249  -8.3157  -8.2939  -8.2532
    -8.2362  -8.2240  -8.2034  -8.1742  -8.1549  -8.1156  -8.1036  -8.0896
    -8.0800  -8.0593  -8.0232  -7.9737  -7.9082  -7.8792  -7.6812  -7.6492
    -7.6246  -7.4498  -7.0007  -6.9232  -6.8809  -6.8649  -6.8340  -6.7823
    -6.7688  -6.7609  -6.7343  -6.6444  -6.6241  -6.6069  -6.5812  -6.5168
    -6.5022  -6.4908  -6.4480  -6.4381  -6.4061  -6.3889  -6.3750  -6.3603
    -6.3130  -6.2707  -6.2157  -6.1822  -6.1780  -6.1432  -6.1308  -6.0931
    -6.0588  -6.0481  -6.0240  -6.0127  -5.9937  -5.9679  -5.9427  -5.9357
    -5.8962  -5.8833  -5.8794  -5.8610  -5.8451  -5.8145  -5.7989  -5.7819
    -5.7760  -5.7553  -5.7387  -5.7218  -5.7093  -5.6874  -5.6822  -5.6622
    -5.6442  -5.6208  -5.5842  -5.5716  -5.5433  -5.5310  -5.4940  -5.4863
    -5.4509  -5.3924  -5.3816  -5.3660  -5.3364  -5.3212  -5.3112  -5.2952
    -5.2577  -5.2514  -5.2441  -5.2345  -5.2168  -5.2059  -5.1776  -5.1552
    -5.1397  -5.1207  -5.1062  -5.0819  -5.0582  -5.0514  -5.0372  -4.9980
    -4.9722  -4.9643  -4.9469  -4.9403  -4.9234  -4.9105  -4.8878  -4.8817
    -4.8589  -4.8397  -4.8147  -4.8002  -4.7790  -4.7646  -4.7515  -4.7395
    -4.7307  -4.7166  -4.6902  -4.6648  -4.6338  -4.6145  -4.6119  -4.5645
    -4.5480  -4.5272  -4.5027  -4.4613  -4.4558  -4.4356  -4.4067  -4.3696
    -4.3134  -4.2929  -4.2301  -4.2244  -4.2073  -4.1519  -4.0995  -4.0624
    -4.0457  -4.0350  -3.9966  -3.9927  -3.9507  -3.9066  -3.8375  -3.8289
    -3.8109  -3.7728  -3.7666  -3.7592  -3.7437  -3.7412  -3.7217  -3.7078
    -3.6949  -3.6732  -3.6690  -3.6497  -3.6399  -3.6260  -3.6218  -3.6054
    -3.5989  -3.5908  -3.5829  -3.5794  -3.5756  -3.5677  -3.5482  -3.5398
    -3.5324  -3.5200  -3.5182  -3.5066  -3.4931  -3.4903  -3.4736  -3.4692
    -3.4634  -3.4597  -3.4469  -3.4435  -3.4356  -3.4215  -3.4111  -3.4041
    -3.3993  -3.3842  -3.3807  -3.3798  -3.3709  -3.3682  -3.3507  -3.3401
    -3.3296  -3.3235  -3.3028  -3.2948  -3.2823  -3.2718  -3.2503  -3.2319
    -3.2227  -3.2171  -3.2045  -3.2012  -3.1732  -3.1690  -3.1597  -3.1556
    -3.1497  -3.1467  -3.1274  -3.1106  -3.1064  -3.1023  -3.0906  -3.0810
    -3.0727  -3.0672  -3.0448  -3.0200  -3.0156  -3.0055  -2.9965  -2.9911
    -2.9784  -2.9589  -2.9473  -2.9437  -2.9398  -2.9209  -2.8971  -2.8807
    -2.8709  -2.8479  -2.8339  -2.8028  -2.7774  -2.7576  -2.7349  -2.7259
    -2.7194  -2.6856  -2.6815  -2.6578  -2.6541  -2.6043  -2.5975  -2.5763
    -2.5536  -2.5457  -2.5338  -2.5098  -2.4996  -2.4840  -2.4070  -2.3972
    -2.3895  -2.3806  -2.3405  -2.3205

     highest occupied level (ev):    -2.3205

!    total energy              =   -4295.32855744 Ry
     estimated scf accuracy    <          5.3E-12 Ry

     convergence has been achieved in   8 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   500.000000000000     
     zero_current :     76.75s CPU     77.63s WALL (       5 calls)
 ZERO CURRENT CALCULATED
     routine_zero :     76.75s CPU     77.63s WALL (       5 calls)
     calcolo_i    :     56.15s CPU     61.10s WALL (       5 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is     4597.9 secs

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  6.04E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is     4625.5 secs

     total energy              =   -4295.32866845 Ry
     estimated scf accuracy    <       0.00006576 Ry

     iteration #  2     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.58E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is     4640.9 secs

     total energy              =   -4295.32868261 Ry
     estimated scf accuracy    <       0.00000725 Ry

     iteration #  3     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.25E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is     4656.7 secs

     total energy              =   -4295.32868427 Ry
     estimated scf accuracy    <       0.00000097 Ry

     iteration #  4     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.73E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is     4671.8 secs

     total energy              =   -4295.32868446 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  5     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.65E-12,  avg # of iterations =  2.0

     total cpu time spent up to now is     4687.1 secs

     total energy              =   -4295.32868446 Ry
     estimated scf accuracy    <          5.8E-09 Ry

     iteration #  6     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.77E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is     4703.2 secs

     total energy              =   -4295.32868447 Ry
     estimated scf accuracy    <          5.9E-10 Ry

     iteration #  7     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is     4717.5 secs

     total energy              =   -4295.32868447 Ry
     estimated scf accuracy    <          3.3E-11 Ry

     iteration #  8     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is     4728.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (124544 PWs)   bands (ev):

   -22.1678 -22.0742 -21.9927 -21.9854 -21.9589 -21.9442 -21.8999 -21.8982
   -21.8824 -21.8362 -21.8293 -21.8187 -21.7783 -21.7744 -21.7575 -21.7427
   -21.7386 -21.7178 -21.6992 -21.6916 -21.6690 -21.6351 -21.6329 -21.5506
   -21.5252 -21.5015 -21.4960 -21.4874 -21.4735 -21.4616 -21.4442 -21.4283
   -21.3952 -21.3845 -21.3700 -21.3535 -21.3138 -21.3081 -21.2980 -21.2837
   -21.2826 -21.2736 -21.2634 -21.2446 -21.2383 -21.2230 -21.1961 -21.1851
   -21.1730 -21.1653 -21.1456 -21.1198 -21.1138 -21.0968 -21.0702 -21.0348
   -21.0307 -21.0168 -21.0149 -20.9889 -20.9769 -20.9593 -20.9414 -20.9373
   -20.9243 -20.9114 -20.8834 -20.8705 -20.8635 -20.8401 -20.8248 -20.8184
   -20.8051 -20.7855 -20.7739 -20.7670 -20.7546 -20.7469 -20.7420 -20.7288
   -20.7178 -20.7046 -20.6948 -20.6757 -20.6641 -20.6606 -20.6502 -20.6347
   -20.6086 -20.5919 -20.5859 -20.5601 -20.5482 -20.5340 -20.5236 -20.5101
   -20.4510 -20.4380 -20.4208 -20.4176 -20.4129 -20.3987 -20.3902 -20.3596
   -20.3281 -20.3139 -20.2836 -20.2698 -20.2465 -20.2075 -20.1972 -20.1926
   -20.1008 -20.0627 -20.0314 -19.9977 -19.8782 -19.8221 -19.8124 -19.7539
   -19.7494 -19.7079 -19.6538 -19.6399 -19.6286 -10.3772 -10.1624 -10.0947
   -10.0414  -9.9358  -9.9034  -9.8919  -9.8201  -9.8097  -9.7832  -9.7453
    -9.6969  -9.6531  -9.6502  -9.6258  -9.6004  -9.5566  -9.5404  -9.5054
    -9.4820  -9.4693  -9.4488  -9.4359  -9.4234  -9.4108  -9.3900  -9.3867
    -9.3714  -9.3480  -9.3394  -9.3246  -9.3037  -9.2967  -9.2902  -9.2736
    -9.2584  -9.2535  -9.2338  -9.2265  -9.1874  -9.1685  -9.1370  -9.1211
    -9.1029  -9.0984  -9.0818  -9.0764  -9.0705  -9.0639  -9.0609  -9.0189
    -8.9993  -8.9737  -8.9703  -8.9628  -8.9399  -8.9324  -8.9164  -8.9012
    -8.8994  -8.8752  -8.8678  -8.8583  -8.8542  -8.8432  -8.8318  -8.8241
    -8.8174  -8.8108  -8.7752  -8.7637  -8.7548  -8.7511  -8.7464  -8.7323
    -8.7137  -8.6943  -8.6859  -8.6771  -8.6309  -8.6231  -8.6184  -8.5921
    -8.5845  -8.5826  -8.5646  -8.5613  -8.5472  -8.5400  -8.5385  -8.5088
    -8.4996  -8.4853  -8.4440  -8.4377  -8.4155  -8.4047  -8.4019  -8.3964
    -8.3910  -8.3636  -8.3409  -8.3335  -8.3253  -8.3157  -8.2936  -8.2538
    -8.2357  -8.2241  -8.2028  -8.1748  -8.1558  -8.1158  -8.1033  -8.0902
    -8.0796  -8.0596  -8.0223  -7.9731  -7.9072  -7.8781  -7.6804  -7.6497
    -7.6257  -7.4494  -6.9998  -6.9238  -6.8815  -6.8653  -6.8340  -6.7831
    -6.7687  -6.7615  -6.7349  -6.6444  -6.6242  -6.6073  -6.5809  -6.5169
    -6.5025  -6.4904  -6.4475  -6.4383  -6.4059  -6.3887  -6.3748  -6.3602
    -6.3125  -6.2705  -6.2157  -6.1823  -6.1780  -6.1431  -6.1308  -6.0928
    -6.0585  -6.0480  -6.0240  -6.0128  -5.9937  -5.9678  -5.9426  -5.9357
    -5.8961  -5.8832  -5.8793  -5.8612  -5.8451  -5.8144  -5.7989  -5.7820
    -5.7763  -5.7557  -5.7389  -5.7219  -5.7096  -5.6874  -5.6824  -5.6625
    -5.6443  -5.6211  -5.5843  -5.5715  -5.5435  -5.5307  -5.4940  -5.4863
    -5.4509  -5.3926  -5.3816  -5.3659  -5.3363  -5.3209  -5.3111  -5.2950
    -5.2575  -5.2511  -5.2442  -5.2343  -5.2169  -5.2054  -5.1778  -5.1553
    -5.1396  -5.1208  -5.1062  -5.0818  -5.0583  -5.0515  -5.0373  -4.9980
    -4.9722  -4.9642  -4.9468  -4.9403  -4.9232  -4.9104  -4.8879  -4.8815
    -4.8590  -4.8396  -4.8146  -4.8002  -4.7789  -4.7645  -4.7511  -4.7396
    -4.7307  -4.7165  -4.6902  -4.6648  -4.6338  -4.6145  -4.6119  -4.5645
    -4.5481  -4.5278  -4.5026  -4.4612  -4.4560  -4.4354  -4.4068  -4.3698
    -4.3135  -4.2932  -4.2306  -4.2250  -4.2073  -4.1524  -4.0986  -4.0626
    -4.0456  -4.0349  -3.9967  -3.9930  -3.9509  -3.9072  -3.8379  -3.8285
    -3.8110  -3.7724  -3.7669  -3.7590  -3.7438  -3.7413  -3.7213  -3.7077
    -3.6949  -3.6730  -3.6690  -3.6498  -3.6396  -3.6261  -3.6219  -3.6055
    -3.5989  -3.5907  -3.5827  -3.5791  -3.5755  -3.5676  -3.5482  -3.5395
    -3.5322  -3.5199  -3.5181  -3.5064  -3.4930  -3.4904  -3.4736  -3.4689
    -3.4633  -3.4595  -3.4467  -3.4434  -3.4355  -3.4216  -3.4112  -3.4045
    -3.3997  -3.3845  -3.3806  -3.3799  -3.3710  -3.3681  -3.3512  -3.3404
    -3.3297  -3.3237  -3.3029  -3.2949  -3.2824  -3.2718  -3.2503  -3.2320
    -3.2227  -3.2169  -3.2043  -3.2012  -3.1728  -3.1688  -3.1596  -3.1553
    -3.1493  -3.1468  -3.1273  -3.1104  -3.1063  -3.1022  -3.0905  -3.0810
    -3.0727  -3.0671  -3.0447  -3.0198  -3.0154  -3.0054  -2.9967  -2.9912
    -2.9784  -2.9591  -2.9473  -2.9432  -2.9394  -2.9204  -2.8969  -2.8806
    -2.8707  -2.8478  -2.8335  -2.8028  -2.7782  -2.7576  -2.7344  -2.7258
    -2.7194  -2.6856  -2.6810  -2.6579  -2.6541  -2.6043  -2.5975  -2.5764
    -2.5534  -2.5466  -2.5340  -2.5098  -2.5002  -2.4841  -2.4067  -2.3976
    -2.3899  -2.3802  -2.3410  -2.3208

     highest occupied level (ev):    -2.3208

!    total energy              =   -4295.32868447 Ry
     estimated scf accuracy    <          5.3E-12 Ry

     convergence has been achieved in   8 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   500.000000000000     
 check_charge   500.000000000000     
 check_charge   500.000000000000     
     hartree_curr :     27.84s CPU     29.48s WALL (       5 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      0.31s CPU      0.31s WALL (       5 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :   1902.94s CPU   2028.18s WALL (      13 calls)
     kohn-first   :      2.56s CPU      2.58s WALL (      13 calls)
     kohn-second  :      2.55s CPU      2.56s WALL (      13 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :   2049.59s CPU   2183.16s WALL (      14 calls)
     kohn-first   :      2.76s CPU      2.78s WALL (      14 calls)
     kohn-second  :      2.74s CPU      2.76s WALL (      14 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :   2195.40s CPU   2338.64s WALL (      15 calls)
     kohn-first   :      2.96s CPU      2.98s WALL (      15 calls)
     kohn-second  :      2.94s CPU      2.96s WALL (      15 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :   2296.89s CPU   2441.80s WALL (       5 calls)
 KOHN CURRENT CALCULATED
total energy current:   0.508706756952E-02 -0.194640611979E-02  0.109645222064E-01
center of mass velocity of type   1:   0.284070082495E-18 -0.296488446757E-18  0.102451505162E-18
center of mass velocity of type   2:  -0.199858049843E-19 -0.209559896922E-19 -0.225082852250E-19
 STEP       953168   92.0814233400000     
     charge density from previous step

     total cpu time spent up to now is     5220.2 secs

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  4.0

     total cpu time spent up to now is     5242.1 secs

     total energy              =   -4292.64314410 Ry
     estimated scf accuracy    <      11.14087446 Ry

     iteration #  2     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.11E-03,  avg # of iterations =  3.0

     total cpu time spent up to now is     5258.2 secs

     total energy              =   -4295.03956719 Ry
     estimated scf accuracy    <       1.26466507 Ry

     iteration #  3     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.26E-04,  avg # of iterations =  4.0

     total cpu time spent up to now is     5275.0 secs

     total energy              =   -4295.32454817 Ry
     estimated scf accuracy    <       0.21893158 Ry

     iteration #  4     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.19E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is     5290.6 secs

     total energy              =   -4295.36983196 Ry
     estimated scf accuracy    <       0.01504867 Ry

     iteration #  5     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.50E-06,  avg # of iterations =  4.0

     total cpu time spent up to now is     5307.3 secs

     total energy              =   -4295.37285794 Ry
     estimated scf accuracy    <       0.00571410 Ry

     iteration #  6     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.71E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is     5322.3 secs

     total energy              =   -4295.37400428 Ry
     estimated scf accuracy    <       0.00019298 Ry

     iteration #  7     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.93E-08,  avg # of iterations =  4.0

     total cpu time spent up to now is     5339.9 secs

     total energy              =   -4295.37405210 Ry
     estimated scf accuracy    <       0.00006200 Ry

     iteration #  8     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.20E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is     5354.8 secs

     total energy              =   -4295.37406238 Ry
     estimated scf accuracy    <       0.00000619 Ry

     iteration #  9     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.19E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is     5371.2 secs

     total energy              =   -4295.37406373 Ry
     estimated scf accuracy    <       0.00000072 Ry

     iteration # 10     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.21E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is     5387.3 secs

     total energy              =   -4295.37406387 Ry
     estimated scf accuracy    <       0.00000011 Ry

     iteration # 11     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.14E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is     5403.2 secs

     total energy              =   -4295.37406389 Ry
     estimated scf accuracy    <          7.0E-09 Ry

     iteration # 12     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.05E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is     5420.6 secs

     total energy              =   -4295.37406389 Ry
     estimated scf accuracy    <          2.1E-09 Ry

     iteration # 13     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.07E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is     5435.4 secs

     total energy              =   -4295.37406389 Ry
     estimated scf accuracy    <          2.0E-10 Ry

     iteration # 14     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is     5447.5 secs

     total energy              =   -4295.37406389 Ry
     estimated scf accuracy    <          2.7E-11 Ry

     iteration # 15     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is     5458.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (124544 PWs)   bands (ev):

   -22.5817 -22.2937 -22.1459 -22.0817 -22.0261 -22.0129 -21.9985 -21.9183
   -21.8525 -21.8425 -21.8109 -21.7774 -21.7699 -21.7410 -21.7029 -21.6667
   -21.6499 -21.6253 -21.6192 -21.5554 -21.5495 -21.5364 -21.5309 -21.5182
   -21.5057 -21.4616 -21.4413 -21.4310 -21.4292 -21.3910 -21.3320 -21.3024
   -21.3013 -21.2939 -21.2906 -21.2485 -21.2401 -21.2247 -21.2224 -21.2043
   -21.1990 -21.1718 -21.1604 -21.1472 -21.1277 -21.1193 -21.1023 -21.0955
   -21.0905 -21.0742 -21.0636 -21.0534 -21.0376 -21.0167 -20.9861 -20.9836
   -20.9594 -20.9562 -20.9528 -20.9352 -20.9224 -20.9144 -20.9015 -20.8927
   -20.8841 -20.8734 -20.8649 -20.8551 -20.8455 -20.8331 -20.8305 -20.8145
   -20.8094 -20.7984 -20.7755 -20.7502 -20.7420 -20.7382 -20.7229 -20.7056
   -20.6908 -20.6784 -20.6612 -20.6291 -20.6142 -20.6023 -20.5832 -20.5570
   -20.5452 -20.5320 -20.5267 -20.5181 -20.4983 -20.4709 -20.4539 -20.4465
   -20.4390 -20.4346 -20.4201 -20.4102 -20.3960 -20.3918 -20.3822 -20.3553
   -20.2928 -20.2755 -20.2623 -20.2451 -20.2316 -20.1966 -20.1752 -20.1701
   -20.1655 -20.1558 -20.1105 -20.0852 -20.0561 -20.0321 -20.0178 -20.0161
   -20.0102 -19.9145 -19.8812 -19.8015 -19.6187 -10.3772 -10.3569 -10.1884
   -10.1083 -10.0027  -9.9527  -9.9325  -9.8682  -9.8169  -9.8117  -9.7811
    -9.7001  -9.6656  -9.6099  -9.5789  -9.5648  -9.5149  -9.5006  -9.4859
    -9.4746  -9.4656  -9.4168  -9.4041  -9.4002  -9.3848  -9.3745  -9.3614
    -9.3154  -9.3068  -9.2877  -9.2537  -9.2504  -9.2483  -9.2310  -9.2159
    -9.1983  -9.1870  -9.1694  -9.1485  -9.1338  -9.1147  -9.1055  -9.0969
    -9.0942  -9.0819  -9.0668  -9.0584  -9.0349  -9.0296  -9.0105  -9.0088
    -9.0009  -8.9889  -8.9675  -8.9554  -8.9407  -8.9197  -8.9049  -8.8989
    -8.8890  -8.8704  -8.8655  -8.8295  -8.8258  -8.8126  -8.7990  -8.7908
    -8.7712  -8.7517  -8.7471  -8.7345  -8.7220  -8.7141  -8.7065  -8.6867
    -8.6745  -8.6678  -8.6505  -8.6461  -8.6407  -8.6329  -8.6235  -8.6093
    -8.5946  -8.5868  -8.5586  -8.5392  -8.5256  -8.5215  -8.5136  -8.5027
    -8.4875  -8.4693  -8.4568  -8.4453  -8.4146  -8.4004  -8.3957  -8.3823
    -8.3757  -8.3421  -8.3342  -8.3252  -8.3040  -8.2822  -8.2441  -8.1954
    -8.1779  -8.1685  -8.1574  -8.1198  -8.0708  -8.0649  -8.0304  -8.0019
    -7.9893  -7.9729  -7.9559  -7.9198  -7.9078  -7.8693  -7.8239  -7.8149
    -7.7557  -7.4781  -7.1285  -6.9924  -6.9408  -6.9120  -6.8780  -6.8729
    -6.7895  -6.7509  -6.6844  -6.6636  -6.6367  -6.6150  -6.5548  -6.5221
    -6.5016  -6.4840  -6.4734  -6.4274  -6.3804  -6.3179  -6.2967  -6.2694
    -6.2487  -6.2312  -6.2195  -6.1829  -6.1600  -6.1428  -6.1016  -6.1007
    -6.0854  -6.0634  -6.0274  -6.0161  -6.0022  -5.9836  -5.9603  -5.9348
    -5.9191  -5.9035  -5.8643  -5.8579  -5.8462  -5.8318  -5.7907  -5.7735
    -5.7594  -5.7190  -5.7107  -5.6956  -5.6727  -5.6582  -5.6417  -5.6316
    -5.6130  -5.5965  -5.5666  -5.5392  -5.5292  -5.5063  -5.4929  -5.4764
    -5.4596  -5.4246  -5.4129  -5.4021  -5.3715  -5.3638  -5.3243  -5.3067
    -5.2759  -5.2669  -5.2393  -5.2131  -5.1955  -5.1840  -5.1547  -5.1412
    -5.1323  -5.1259  -5.1061  -5.0790  -5.0647  -5.0522  -5.0426  -5.0250
    -5.0051  -4.9848  -4.9661  -4.9429  -4.9337  -4.8986  -4.8578  -4.8533
    -4.8398  -4.8213  -4.8019  -4.7927  -4.7808  -4.7633  -4.7248  -4.7109
    -4.6893  -4.6796  -4.6594  -4.6248  -4.6032  -4.5860  -4.5564  -4.5393
    -4.5271  -4.4894  -4.4746  -4.4487  -4.4370  -4.4245  -4.3951  -4.3825
    -4.3637  -4.3402  -4.3149  -4.2630  -4.2255  -4.1971  -4.1906  -4.1139
    -4.1062  -4.0421  -4.0281  -3.9775  -3.9614  -3.9336  -3.9050  -3.8946
    -3.8749  -3.8507  -3.8222  -3.8103  -3.7866  -3.7800  -3.7671  -3.7466
    -3.7253  -3.7177  -3.6943  -3.6828  -3.6773  -3.6629  -3.6557  -3.6474
    -3.6342  -3.6063  -3.5973  -3.5697  -3.5628  -3.5566  -3.5468  -3.5364
    -3.4969  -3.4947  -3.4828  -3.4707  -3.4686  -3.4603  -3.4523  -3.4391
    -3.4306  -3.4154  -3.4085  -3.3961  -3.3887  -3.3808  -3.3721  -3.3601
    -3.3536  -3.3365  -3.3128  -3.3053  -3.2936  -3.2897  -3.2768  -3.2658
    -3.2651  -3.2576  -3.2355  -3.2305  -3.2270  -3.2192  -3.2109  -3.2005
    -3.1911  -3.1773  -3.1695  -3.1644  -3.1521  -3.1326  -3.1321  -3.1256
    -3.1198  -3.0969  -3.0894  -3.0801  -3.0729  -3.0675  -3.0468  -3.0395
    -3.0360  -3.0237  -3.0166  -3.0139  -3.0020  -2.9971  -2.9854  -2.9824
    -2.9592  -2.9475  -2.9322  -2.9168  -2.8996  -2.8960  -2.8704  -2.8542
    -2.8355  -2.8220  -2.8200  -2.8109  -2.8009  -2.7930  -2.7778  -2.7669
    -2.7411  -2.7309  -2.7157  -2.7005  -2.6766  -2.6468  -2.6377  -2.6323
    -2.6158  -2.6000  -2.5813  -2.5736  -2.5354  -2.5152  -2.5092  -2.4749
    -2.4373  -2.4054  -2.3266  -2.3234

     highest occupied level (ev):    -2.3234

!    total energy              =   -4295.37406389 Ry
     estimated scf accuracy    <          3.3E-12 Ry

     convergence has been achieved in  15 iterations
     charge density from previous step

     total cpu time spent up to now is     5459.0 secs

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  6.04E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is     5486.9 secs

     total energy              =   -4295.37409834 Ry
     estimated scf accuracy    <       0.00006622 Ry

     iteration #  2     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.62E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is     5502.7 secs

     total energy              =   -4295.37411232 Ry
     estimated scf accuracy    <       0.00000813 Ry

     iteration #  3     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.13E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is     5519.1 secs

     total energy              =   -4295.37411422 Ry
     estimated scf accuracy    <       0.00000123 Ry

     iteration #  4     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.23E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is     5534.5 secs

     total energy              =   -4295.37411446 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  5     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.09E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is     5551.4 secs

     total energy              =   -4295.37411446 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  6     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.32E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is     5567.5 secs

     total energy              =   -4295.37411446 Ry
     estimated scf accuracy    <          1.6E-09 Ry

     iteration #  7     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.65E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is     5583.0 secs

     total energy              =   -4295.37411446 Ry
     estimated scf accuracy    <          1.9E-10 Ry

     iteration #  8     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is     5595.4 secs

     total energy              =   -4295.37411446 Ry
     estimated scf accuracy    <          3.5E-11 Ry

     iteration #  9     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is     5606.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (124544 PWs)   bands (ev):

   -22.5819 -22.2940 -22.1463 -22.0800 -22.0255 -22.0127 -21.9994 -21.9175
   -21.8521 -21.8409 -21.8110 -21.7778 -21.7699 -21.7418 -21.7028 -21.6666
   -21.6491 -21.6252 -21.6192 -21.5557 -21.5494 -21.5370 -21.5304 -21.5175
   -21.5061 -21.4609 -21.4411 -21.4305 -21.4289 -21.3905 -21.3316 -21.3039
   -21.3021 -21.2938 -21.2904 -21.2487 -21.2406 -21.2250 -21.2225 -21.2039
   -21.1983 -21.1718 -21.1603 -21.1475 -21.1283 -21.1199 -21.1023 -21.0957
   -21.0910 -21.0740 -21.0634 -21.0533 -21.0387 -21.0168 -20.9859 -20.9834
   -20.9600 -20.9574 -20.9527 -20.9352 -20.9221 -20.9140 -20.9015 -20.8926
   -20.8841 -20.8734 -20.8652 -20.8551 -20.8454 -20.8332 -20.8304 -20.8147
   -20.8094 -20.7982 -20.7755 -20.7491 -20.7412 -20.7378 -20.7232 -20.7055
   -20.6904 -20.6784 -20.6614 -20.6291 -20.6145 -20.6019 -20.5821 -20.5562
   -20.5447 -20.5315 -20.5274 -20.5182 -20.4983 -20.4710 -20.4542 -20.4464
   -20.4395 -20.4346 -20.4198 -20.4100 -20.3954 -20.3911 -20.3822 -20.3554
   -20.2936 -20.2773 -20.2635 -20.2448 -20.2313 -20.1973 -20.1758 -20.1687
   -20.1661 -20.1561 -20.1107 -20.0846 -20.0556 -20.0323 -20.0172 -20.0161
   -20.0106 -19.9136 -19.8821 -19.8010 -19.6187 -10.3767 -10.3583 -10.1885
   -10.1077 -10.0032  -9.9535  -9.9322  -9.8678  -9.8179  -9.8131  -9.7814
    -9.6974  -9.6666  -9.6096  -9.5783  -9.5651  -9.5152  -9.4996  -9.4858
    -9.4737  -9.4648  -9.4172  -9.4048  -9.4005  -9.3849  -9.3741  -9.3617
    -9.3157  -9.3073  -9.2883  -9.2540  -9.2508  -9.2485  -9.2308  -9.2156
    -9.1996  -9.1863  -9.1693  -9.1486  -9.1338  -9.1150  -9.1056  -9.0989
    -9.0950  -9.0826  -9.0670  -9.0586  -9.0352  -9.0302  -9.0101  -9.0087
    -9.0006  -8.9886  -8.9670  -8.9549  -8.9403  -8.9205  -8.9043  -8.8990
    -8.8891  -8.8702  -8.8651  -8.8297  -8.8253  -8.8124  -8.7987  -8.7908
    -8.7715  -8.7515  -8.7471  -8.7344  -8.7211  -8.7141  -8.7064  -8.6867
    -8.6748  -8.6679  -8.6502  -8.6460  -8.6408  -8.6331  -8.6238  -8.6094
    -8.5951  -8.5869  -8.5579  -8.5389  -8.5254  -8.5214  -8.5132  -8.5026
    -8.4878  -8.4686  -8.4563  -8.4455  -8.4137  -8.3993  -8.3952  -8.3819
    -8.3762  -8.3418  -8.3340  -8.3248  -8.3029  -8.2828  -8.2445  -8.1945
    -8.1777  -8.1682  -8.1574  -8.1194  -8.0701  -8.0647  -8.0308  -8.0007
    -7.9890  -7.9733  -7.9562  -7.9213  -7.9070  -7.8696  -7.8237  -7.8141
    -7.7578  -7.4774  -7.1287  -6.9927  -6.9406  -6.9118  -6.8778  -6.8727
    -6.7892  -6.7511  -6.6836  -6.6631  -6.6368  -6.6156  -6.5547  -6.5220
    -6.5017  -6.4840  -6.4734  -6.4277  -6.3806  -6.3181  -6.2965  -6.2696
    -6.2486  -6.2312  -6.2196  -6.1830  -6.1601  -6.1430  -6.1017  -6.1008
    -6.0857  -6.0636  -6.0275  -6.0162  -6.0020  -5.9835  -5.9606  -5.9352
    -5.9192  -5.9035  -5.8642  -5.8578  -5.8460  -5.8319  -5.7907  -5.7736
    -5.7594  -5.7190  -5.7108  -5.6954  -5.6722  -5.6583  -5.6417  -5.6313
    -5.6131  -5.5969  -5.5669  -5.5392  -5.5292  -5.5064  -5.4929  -5.4762
    -5.4595  -5.4245  -5.4129  -5.4022  -5.3715  -5.3637  -5.3244  -5.3068
    -5.2760  -5.2668  -5.2393  -5.2131  -5.1956  -5.1840  -5.1547  -5.1414
    -5.1323  -5.1260  -5.1062  -5.0792  -5.0649  -5.0522  -5.0426  -5.0249
    -5.0052  -4.9849  -4.9661  -4.9429  -4.9338  -4.8984  -4.8579  -4.8534
    -4.8396  -4.8213  -4.8017  -4.7925  -4.7808  -4.7631  -4.7246  -4.7108
    -4.6891  -4.6796  -4.6593  -4.6245  -4.6031  -4.5861  -4.5562  -4.5391
    -4.5270  -4.4893  -4.4748  -4.4486  -4.4370  -4.4244  -4.3952  -4.3826
    -4.3637  -4.3401  -4.3149  -4.2632  -4.2256  -4.1971  -4.1903  -4.1136
    -4.1059  -4.0424  -4.0281  -3.9776  -3.9618  -3.9342  -3.9050  -3.8944
    -3.8748  -3.8511  -3.8222  -3.8104  -3.7866  -3.7802  -3.7670  -3.7466
    -3.7253  -3.7176  -3.6943  -3.6828  -3.6774  -3.6633  -3.6558  -3.6477
    -3.6342  -3.6064  -3.5977  -3.5699  -3.5628  -3.5566  -3.5468  -3.5366
    -3.4972  -3.4949  -3.4828  -3.4709  -3.4684  -3.4601  -3.4521  -3.4390
    -3.4302  -3.4155  -3.4088  -3.3962  -3.3889  -3.3809  -3.3718  -3.3601
    -3.3535  -3.3363  -3.3125  -3.3053  -3.2934  -3.2894  -3.2765  -3.2656
    -3.2650  -3.2573  -3.2354  -3.2304  -3.2269  -3.2192  -3.2109  -3.2007
    -3.1909  -3.1773  -3.1692  -3.1643  -3.1520  -3.1325  -3.1319  -3.1255
    -3.1195  -3.0966  -3.0893  -3.0799  -3.0727  -3.0675  -3.0465  -3.0395
    -3.0359  -3.0238  -3.0166  -3.0139  -3.0019  -2.9971  -2.9856  -2.9825
    -2.9593  -2.9477  -2.9321  -2.9166  -2.8997  -2.8964  -2.8704  -2.8543
    -2.8361  -2.8219  -2.8201  -2.8108  -2.8012  -2.7932  -2.7781  -2.7668
    -2.7412  -2.7309  -2.7157  -2.7008  -2.6766  -2.6473  -2.6376  -2.6323
    -2.6159  -2.6000  -2.5813  -2.5737  -2.5352  -2.5150  -2.5087  -2.4744
    -2.4371  -2.4056  -2.3262  -2.3228

     highest occupied level (ev):    -2.3228

!    total energy              =   -4295.37411446 Ry
     estimated scf accuracy    <          2.5E-12 Ry

     convergence has been achieved in   9 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   500.000000000000     
     zero_current :     92.03s CPU     93.09s WALL (       6 calls)
 ZERO CURRENT CALCULATED
     routine_zero :     92.03s CPU     93.09s WALL (       6 calls)
     calcolo_i    :     67.33s CPU     73.31s WALL (       6 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is     5634.6 secs

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  6.04E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is     5661.9 secs

     total energy              =   -4295.37413105 Ry
     estimated scf accuracy    <       0.00006621 Ry

     iteration #  2     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.62E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is     5677.4 secs

     total energy              =   -4295.37414503 Ry
     estimated scf accuracy    <       0.00000812 Ry

     iteration #  3     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.12E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is     5693.7 secs

     total energy              =   -4295.37414693 Ry
     estimated scf accuracy    <       0.00000123 Ry

     iteration #  4     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.23E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is     5708.9 secs

     total energy              =   -4295.37414716 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  5     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.09E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is     5725.6 secs

     total energy              =   -4295.37414717 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  6     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.31E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is     5741.7 secs

     total energy              =   -4295.37414717 Ry
     estimated scf accuracy    <          1.6E-09 Ry

     iteration #  7     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.64E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is     5757.1 secs

     total energy              =   -4295.37414717 Ry
     estimated scf accuracy    <          1.9E-10 Ry

     iteration #  8     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is     5769.4 secs

     total energy              =   -4295.37414717 Ry
     estimated scf accuracy    <          3.5E-11 Ry

     iteration #  9     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is     5780.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (124544 PWs)   bands (ev):

   -22.5821 -22.2944 -22.1468 -22.0784 -22.0249 -22.0126 -22.0002 -21.9166
   -21.8518 -21.8392 -21.8111 -21.7782 -21.7699 -21.7426 -21.7028 -21.6666
   -21.6484 -21.6252 -21.6193 -21.5560 -21.5493 -21.5375 -21.5299 -21.5167
   -21.5064 -21.4603 -21.4409 -21.4300 -21.4286 -21.3900 -21.3313 -21.3054
   -21.3028 -21.2937 -21.2901 -21.2488 -21.2412 -21.2252 -21.2226 -21.2035
   -21.1976 -21.1718 -21.1603 -21.1477 -21.1288 -21.1205 -21.1024 -21.0958
   -21.0916 -21.0738 -21.0632 -21.0532 -21.0398 -21.0169 -20.9857 -20.9833
   -20.9611 -20.9580 -20.9526 -20.9352 -20.9218 -20.9136 -20.9015 -20.8924
   -20.8841 -20.8734 -20.8655 -20.8551 -20.8453 -20.8332 -20.8303 -20.8148
   -20.8094 -20.7979 -20.7756 -20.7481 -20.7404 -20.7373 -20.7234 -20.7054
   -20.6901 -20.6784 -20.6615 -20.6291 -20.6147 -20.6015 -20.5810 -20.5554
   -20.5443 -20.5311 -20.5280 -20.5182 -20.4982 -20.4710 -20.4544 -20.4464
   -20.4400 -20.4346 -20.4195 -20.4097 -20.3947 -20.3904 -20.3821 -20.3555
   -20.2944 -20.2791 -20.2648 -20.2444 -20.2309 -20.1981 -20.1766 -20.1682
   -20.1658 -20.1564 -20.1109 -20.0840 -20.0552 -20.0325 -20.0166 -20.0160
   -20.0110 -19.9127 -19.8831 -19.8005 -19.6187 -10.3763 -10.3597 -10.1887
   -10.1071 -10.0036  -9.9543  -9.9319  -9.8673  -9.8189  -9.8146  -9.7818
    -9.6947  -9.6675  -9.6094  -9.5778  -9.5653  -9.5155  -9.4987  -9.4857
    -9.4728  -9.4640  -9.4176  -9.4056  -9.4008  -9.3849  -9.3737  -9.3621
    -9.3160  -9.3077  -9.2890  -9.2544  -9.2512  -9.2488  -9.2307  -9.2154
    -9.2009  -9.1855  -9.1693  -9.1488  -9.1338  -9.1153  -9.1058  -9.1010
    -9.0958  -9.0833  -9.0672  -9.0588  -9.0355  -9.0308  -9.0097  -9.0086
    -9.0003  -8.9884  -8.9665  -8.9545  -8.9399  -8.9213  -8.9037  -8.8992
    -8.8891  -8.8699  -8.8647  -8.8300  -8.8248  -8.8122  -8.7983  -8.7908
    -8.7718  -8.7514  -8.7471  -8.7344  -8.7202  -8.7141  -8.7064  -8.6868
    -8.6750  -8.6680  -8.6500  -8.6459  -8.6409  -8.6333  -8.6240  -8.6095
    -8.5957  -8.5871  -8.5572  -8.5386  -8.5253  -8.5213  -8.5128  -8.5025
    -8.4882  -8.4678  -8.4558  -8.4457  -8.4129  -8.3983  -8.3947  -8.3815
    -8.3767  -8.3416  -8.3339  -8.3243  -8.3018  -8.2833  -8.2448  -8.1936
    -8.1776  -8.1680  -8.1574  -8.1190  -8.0694  -8.0644  -8.0312  -7.9996
    -7.9887  -7.9737  -7.9566  -7.9229  -7.9062  -7.8699  -7.8235  -7.8133
    -7.7599  -7.4767  -7.1288  -6.9930  -6.9404  -6.9116  -6.8777  -6.8724
    -6.7888  -6.7513  -6.6829  -6.6626  -6.6369  -6.6161  -6.5546  -6.5218
    -6.5017  -6.4841  -6.4734  -6.4280  -6.3808  -6.3184  -6.2964  -6.2697
    -6.2486  -6.2312  -6.2197  -6.1831  -6.1603  -6.1432  -6.1018  -6.1010
    -6.0860  -6.0638  -6.0276  -6.0162  -6.0018  -5.9835  -5.9608  -5.9356
    -5.9193  -5.9035  -5.8640  -5.8577  -5.8458  -5.8320  -5.7907  -5.7736
    -5.7594  -5.7190  -5.7108  -5.6952  -5.6717  -5.6583  -5.6417  -5.6311
    -5.6131  -5.5972  -5.5671  -5.5393  -5.5292  -5.5066  -5.4929  -5.4760
    -5.4594  -5.4244  -5.4130  -5.4024  -5.3715  -5.3635  -5.3246  -5.3069
    -5.2760  -5.2667  -5.2392  -5.2130  -5.1957  -5.1839  -5.1547  -5.1417
    -5.1322  -5.1260  -5.1063  -5.0794  -5.0651  -5.0521  -5.0427  -5.0248
    -5.0053  -4.9850  -4.9660  -4.9429  -4.9339  -4.8982  -4.8580  -4.8534
    -4.8394  -4.8213  -4.8015  -4.7924  -4.7808  -4.7630  -4.7245  -4.7106
    -4.6889  -4.6796  -4.6592  -4.6242  -4.6030  -4.5861  -4.5561  -4.5389
    -4.5269  -4.4892  -4.4749  -4.4485  -4.4370  -4.4243  -4.3952  -4.3826
    -4.3638  -4.3400  -4.3149  -4.2633  -4.2258  -4.1972  -4.1901  -4.1133
    -4.1056  -4.0426  -4.0280  -3.9777  -3.9623  -3.9349  -3.9049  -3.8941
    -3.8748  -3.8515  -3.8223  -3.8104  -3.7866  -3.7803  -3.7668  -3.7467
    -3.7252  -3.7175  -3.6944  -3.6829  -3.6776  -3.6636  -3.6559  -3.6479
    -3.6342  -3.6065  -3.5980  -3.5701  -3.5627  -3.5565  -3.5469  -3.5368
    -3.4975  -3.4952  -3.4828  -3.4710  -3.4682  -3.4598  -3.4518  -3.4388
    -3.4297  -3.4157  -3.4090  -3.3963  -3.3891  -3.3809  -3.3715  -3.3602
    -3.3535  -3.3361  -3.3122  -3.3053  -3.2933  -3.2890  -3.2763  -3.2653
    -3.2649  -3.2571  -3.2354  -3.2304  -3.2268  -3.2192  -3.2110  -3.2009
    -3.1908  -3.1772  -3.1690  -3.1642  -3.1520  -3.1323  -3.1316  -3.1254
    -3.1193  -3.0964  -3.0891  -3.0796  -3.0725  -3.0675  -3.0463  -3.0394
    -3.0359  -3.0239  -3.0166  -3.0140  -3.0019  -2.9971  -2.9858  -2.9826
    -2.9594  -2.9478  -2.9320  -2.9164  -2.8997  -2.8969  -2.8704  -2.8543
    -2.8366  -2.8219  -2.8201  -2.8107  -2.8015  -2.7934  -2.7783  -2.7667
    -2.7412  -2.7308  -2.7158  -2.7011  -2.6767  -2.6478  -2.6376  -2.6323
    -2.6159  -2.5999  -2.5813  -2.5737  -2.5350  -2.5149  -2.5083  -2.4739
    -2.4369  -2.4059  -2.3258  -2.3222

     highest occupied level (ev):    -2.3222

!    total energy              =   -4295.37414717 Ry
     estimated scf accuracy    <          2.5E-12 Ry

     convergence has been achieved in   9 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   500.000000000000     
 check_charge   500.000000000000     
 check_charge   500.000000000000     
     hartree_curr :     33.46s CPU     35.43s WALL (       6 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      0.37s CPU      0.38s WALL (       6 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :   2342.56s CPU   2495.41s WALL (      16 calls)
     kohn-first   :      3.15s CPU      3.17s WALL (      16 calls)
     kohn-second  :      3.13s CPU      3.15s WALL (      16 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :   2488.77s CPU   2652.79s WALL (      17 calls)
     kohn-first   :      3.35s CPU      3.37s WALL (      17 calls)
     kohn-second  :      3.33s CPU      3.35s WALL (      17 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :   2638.22s CPU   2812.14s WALL (      18 calls)
     kohn-first   :      3.55s CPU      3.57s WALL (      18 calls)
     kohn-second  :      3.53s CPU      3.55s WALL (      18 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :   2760.16s CPU   2936.08s WALL (       6 calls)
 KOHN CURRENT CALCULATED
total energy current:   0.171347468367E-01 -0.873525329916E-02  0.496994794911E-01
center of mass velocity of type   1:   0.139706597948E-18  0.142423115131E-18 -0.209850952335E-18
center of mass velocity of type   2:   0.228963591082E-19  0.527780481138E-19  0.194036941595E-19
 STEP       953200   92.0845195100000     
     charge density from previous step

     total cpu time spent up to now is     6283.6 secs

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  4.0

     total cpu time spent up to now is     6305.9 secs

     total energy              =   -4292.53082105 Ry
     estimated scf accuracy    <      11.35739254 Ry

     iteration #  2     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.14E-03,  avg # of iterations =  3.0

     total cpu time spent up to now is     6322.0 secs

     total energy              =   -4294.97967809 Ry
     estimated scf accuracy    <       1.08719268 Ry

     iteration #  3     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.09E-04,  avg # of iterations =  3.0

     total cpu time spent up to now is     6338.4 secs

     total energy              =   -4295.22617879 Ry
     estimated scf accuracy    <       0.16367213 Ry

     iteration #  4     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.64E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is     6354.1 secs

     total energy              =   -4295.25915070 Ry
     estimated scf accuracy    <       0.00692855 Ry

     iteration #  5     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.93E-07,  avg # of iterations =  4.0

     total cpu time spent up to now is     6370.4 secs

     total energy              =   -4295.25998692 Ry
     estimated scf accuracy    <       0.00148805 Ry

     iteration #  6     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.49E-07,  avg # of iterations =  4.0

     total cpu time spent up to now is     6386.4 secs

     total energy              =   -4295.26030361 Ry
     estimated scf accuracy    <       0.00026297 Ry

     iteration #  7     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.63E-08,  avg # of iterations =  4.0

     total cpu time spent up to now is     6399.7 secs

     total energy              =   -4295.26035991 Ry
     estimated scf accuracy    <       0.00002345 Ry

     iteration #  8     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.35E-09,  avg # of iterations =  4.0

     total cpu time spent up to now is     6416.1 secs

     total energy              =   -4295.26036547 Ry
     estimated scf accuracy    <       0.00000382 Ry

     iteration #  9     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.82E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is     6431.1 secs

     total energy              =   -4295.26036609 Ry
     estimated scf accuracy    <       0.00000016 Ry

     iteration # 10     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.60E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is     6448.2 secs

     total energy              =   -4295.26036613 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration # 11     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.67E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is     6464.0 secs

     total energy              =   -4295.26036614 Ry
     estimated scf accuracy    <          3.9E-09 Ry

     iteration # 12     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.86E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is     6480.3 secs

     total energy              =   -4295.26036614 Ry
     estimated scf accuracy    <          5.9E-10 Ry

     iteration # 13     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is     6495.0 secs

     total energy              =   -4295.26036614 Ry
     estimated scf accuracy    <          6.4E-11 Ry

     iteration # 14     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is     6505.8 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (124544 PWs)   bands (ev):

   -22.2962 -22.1388 -22.1047 -22.0743 -22.0453 -22.0189 -21.9777 -21.8725
   -21.8403 -21.8221 -21.8010 -21.7627 -21.7244 -21.7126 -21.6912 -21.6860
   -21.6701 -21.6436 -21.6185 -21.5780 -21.5668 -21.5501 -21.5447 -21.5195
   -21.5137 -21.5047 -21.4818 -21.4512 -21.3948 -21.3690 -21.3648 -21.3563
   -21.3473 -21.3359 -21.3306 -21.3251 -21.3036 -21.2798 -21.2635 -21.2581
   -21.2535 -21.2339 -21.2008 -21.1918 -21.1588 -21.1519 -21.1501 -21.1270
   -21.1241 -21.1063 -21.0698 -21.0395 -21.0346 -21.0253 -21.0209 -21.0049
   -20.9921 -20.9842 -20.9748 -20.9549 -20.9431 -20.9391 -20.9310 -20.9298
   -20.9184 -20.9070 -20.8883 -20.8740 -20.8492 -20.8346 -20.8298 -20.8244
   -20.8054 -20.7830 -20.7673 -20.7558 -20.7442 -20.7272 -20.7113 -20.6926
   -20.6913 -20.6606 -20.6551 -20.6474 -20.6396 -20.6134 -20.5954 -20.5923
   -20.5568 -20.5278 -20.5250 -20.5035 -20.4758 -20.4740 -20.4656 -20.4513
   -20.4432 -20.4324 -20.4280 -20.3978 -20.3917 -20.3638 -20.3537 -20.3465
   -20.3214 -20.3042 -20.2846 -20.2790 -20.2553 -20.2484 -20.2329 -20.2154
   -20.2113 -20.1927 -20.1625 -20.0982 -20.0581 -20.0187 -19.9723 -19.9678
   -19.9396 -19.8380 -19.7627 -19.6962 -19.5248 -10.3381 -10.2552 -10.1348
   -10.1308 -10.0870 -10.0470 -10.0325  -9.9201  -9.9112  -9.8813  -9.8400
    -9.7795  -9.7262  -9.7091  -9.6510  -9.6390  -9.5807  -9.5746  -9.5638
    -9.5223  -9.4952  -9.4816  -9.4598  -9.4526  -9.4050  -9.3984  -9.3752
    -9.3391  -9.3278  -9.3237  -9.3136  -9.2964  -9.2874  -9.2825  -9.2700
    -9.2566  -9.2381  -9.2126  -9.1988  -9.1888  -9.1748  -9.1630  -9.1384
    -9.1295  -9.1109  -9.1011  -9.0819  -9.0714  -9.0647  -9.0295  -9.0237
    -9.0067  -8.9977  -8.9901  -8.9535  -8.9428  -8.9143  -8.9102  -8.8906
    -8.8765  -8.8629  -8.8576  -8.8380  -8.8001  -8.7908  -8.7712  -8.7685
    -8.7548  -8.7342  -8.7269  -8.7208  -8.7181  -8.7017  -8.6805  -8.6739
    -8.6515  -8.6353  -8.6157  -8.5913  -8.5892  -8.5723  -8.5653  -8.5450
    -8.5444  -8.5406  -8.5301  -8.5205  -8.5160  -8.4909  -8.4850  -8.4752
    -8.4659  -8.4579  -8.4406  -8.4253  -8.4198  -8.4093  -8.3994  -8.3974
    -8.3927  -8.3794  -8.2988  -8.2895  -8.2825  -8.2663  -8.2595  -8.2196
    -8.2002  -8.1952  -8.1590  -8.1512  -8.1357  -8.1246  -8.1007  -8.0639
    -7.9168  -7.9100  -7.8931  -7.8863  -7.8651  -7.8610  -7.8032  -7.5230
    -7.4002  -7.3697  -7.0785  -7.0714  -6.9987  -6.9126  -6.8438  -6.8242
    -6.7832  -6.7286  -6.7203  -6.6862  -6.6679  -6.6143  -6.5546  -6.5322
    -6.4790  -6.4273  -6.4024  -6.3849  -6.3633  -6.3448  -6.3155  -6.3047
    -6.2779  -6.2613  -6.2087  -6.2049  -6.1775  -6.1724  -6.1587  -6.1038
    -6.0801  -6.0603  -6.0492  -6.0301  -6.0110  -5.9861  -5.9596  -5.9377
    -5.9163  -5.8960  -5.8751  -5.8445  -5.8397  -5.8203  -5.8044  -5.7953
    -5.7683  -5.7553  -5.7159  -5.6854  -5.6544  -5.6430  -5.6400  -5.6076
    -5.5923  -5.5694  -5.5529  -5.5430  -5.5301  -5.5146  -5.5055  -5.4931
    -5.4765  -5.4693  -5.4186  -5.4137  -5.4018  -5.3871  -5.3585  -5.3240
    -5.3086  -5.3019  -5.2853  -5.2668  -5.2593  -5.2190  -5.1946  -5.1764
    -5.1604  -5.1337  -5.1195  -5.0919  -5.0547  -5.0345  -5.0111  -5.0021
    -4.9964  -4.9745  -4.9472  -4.9365  -4.9122  -4.8999  -4.8827  -4.8496
    -4.8423  -4.8280  -4.8030  -4.7593  -4.7382  -4.7156  -4.6756  -4.6663
    -4.6465  -4.6301  -4.6207  -4.5867  -4.5504  -4.5408  -4.5158  -4.5072
    -4.4894  -4.4676  -4.4520  -4.4471  -4.4157  -4.3589  -4.3453  -4.3087
    -4.2951  -4.2609  -4.2397  -4.2292  -4.2073  -4.2000  -4.1682  -4.1479
    -4.0899  -4.0517  -4.0443  -4.0380  -4.0204  -3.9600  -3.9528  -3.9326
    -3.8961  -3.8648  -3.8394  -3.8240  -3.8182  -3.8105  -3.7848  -3.7663
    -3.7625  -3.7529  -3.7466  -3.7360  -3.7246  -3.6975  -3.6687  -3.6497
    -3.6469  -3.6362  -3.6070  -3.5931  -3.5726  -3.5633  -3.5463  -3.5393
    -3.5243  -3.5118  -3.4959  -3.4896  -3.4558  -3.4492  -3.4417  -3.4279
    -3.4270  -3.4169  -3.4030  -3.3924  -3.3886  -3.3758  -3.3609  -3.3464
    -3.3445  -3.3264  -3.3168  -3.3040  -3.3029  -3.2856  -3.2755  -3.2638
    -3.2579  -3.2548  -3.2454  -3.2324  -3.2285  -3.2179  -3.2126  -3.2038
    -3.1946  -3.1845  -3.1789  -3.1741  -3.1540  -3.1477  -3.1399  -3.1309
    -3.1161  -3.1111  -3.0974  -3.0893  -3.0811  -3.0682  -3.0641  -3.0508
    -3.0478  -3.0355  -2.9986  -2.9909  -2.9813  -2.9749  -2.9629  -2.9512
    -2.9452  -2.9258  -2.9137  -2.9034  -2.8865  -2.8795  -2.8636  -2.8576
    -2.8511  -2.8378  -2.8280  -2.8238  -2.8095  -2.8010  -2.7910  -2.7829
    -2.7711  -2.7590  -2.7544  -2.7272  -2.7075  -2.6538  -2.6296  -2.6094
    -2.6006  -2.5980  -2.5667  -2.5359  -2.5047  -2.4799  -2.4341  -2.4070
    -2.3274  -2.2614  -2.2421  -2.0487

     highest occupied level (ev):    -2.0487

!    total energy              =   -4295.26036614 Ry
     estimated scf accuracy    <          4.6E-12 Ry

     convergence has been achieved in  14 iterations
     charge density from previous step

     total cpu time spent up to now is     6507.1 secs

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  6.24E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is     6534.6 secs

     total energy              =   -4295.26031595 Ry
     estimated scf accuracy    <       0.00006784 Ry

     iteration #  2     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.78E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is     6550.8 secs

     total energy              =   -4295.26033055 Ry
     estimated scf accuracy    <       0.00000718 Ry

     iteration #  3     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.18E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is     6567.4 secs

     total energy              =   -4295.26033220 Ry
     estimated scf accuracy    <       0.00000109 Ry

     iteration #  4     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.09E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is     6583.0 secs

     total energy              =   -4295.26033242 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  5     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.30E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is     6599.7 secs

     total energy              =   -4295.26033242 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  6     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.26E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is     6615.3 secs

     total energy              =   -4295.26033243 Ry
     estimated scf accuracy    <          1.5E-09 Ry

     iteration #  7     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.53E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is     6630.7 secs

     total energy              =   -4295.26033243 Ry
     estimated scf accuracy    <          9.7E-11 Ry

     iteration #  8     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is     6642.4 secs

     total energy              =   -4295.26033243 Ry
     estimated scf accuracy    <          1.8E-11 Ry

     iteration #  9     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is     6653.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (124544 PWs)   bands (ev):

   -22.2961 -22.1377 -22.1040 -22.0735 -22.0453 -22.0182 -21.9791 -21.8726
   -21.8403 -21.8211 -21.7998 -21.7640 -21.7246 -21.7130 -21.6909 -21.6858
   -21.6707 -21.6437 -21.6182 -21.5784 -21.5677 -21.5499 -21.5443 -21.5192
   -21.5136 -21.5047 -21.4805 -21.4512 -21.3946 -21.3694 -21.3648 -21.3561
   -21.3483 -21.3372 -21.3305 -21.3255 -21.3030 -21.2794 -21.2635 -21.2579
   -21.2531 -21.2353 -21.2008 -21.1908 -21.1585 -21.1517 -21.1501 -21.1262
   -21.1237 -21.1059 -21.0699 -21.0391 -21.0345 -21.0248 -21.0212 -21.0050
   -20.9920 -20.9841 -20.9744 -20.9549 -20.9432 -20.9391 -20.9310 -20.9293
   -20.9183 -20.9071 -20.8882 -20.8737 -20.8493 -20.8345 -20.8293 -20.8244
   -20.8057 -20.7825 -20.7688 -20.7562 -20.7439 -20.7277 -20.7117 -20.6922
   -20.6910 -20.6601 -20.6548 -20.6464 -20.6393 -20.6139 -20.5951 -20.5921
   -20.5573 -20.5281 -20.5248 -20.5044 -20.4758 -20.4742 -20.4662 -20.4512
   -20.4430 -20.4328 -20.4277 -20.3979 -20.3921 -20.3649 -20.3542 -20.3463
   -20.3217 -20.3042 -20.2836 -20.2794 -20.2559 -20.2488 -20.2331 -20.2157
   -20.2116 -20.1929 -20.1630 -20.0996 -20.0585 -20.0183 -19.9736 -19.9673
   -19.9407 -19.8385 -19.7624 -19.6955 -19.5249 -10.3388 -10.2550 -10.1355
   -10.1306 -10.0852 -10.0480 -10.0327  -9.9203  -9.9113  -9.8794  -9.8405
    -9.7796  -9.7261  -9.7091  -9.6504  -9.6384  -9.5795  -9.5741  -9.5637
    -9.5217  -9.4959  -9.4821  -9.4601  -9.4517  -9.4045  -9.3974  -9.3746
    -9.3388  -9.3278  -9.3232  -9.3133  -9.2962  -9.2869  -9.2824  -9.2697
    -9.2561  -9.2378  -9.2128  -9.1982  -9.1881  -9.1748  -9.1631  -9.1389
    -9.1303  -9.1116  -9.1010  -9.0826  -9.0713  -9.0656  -9.0301  -9.0241
    -9.0073  -8.9979  -8.9900  -8.9533  -8.9432  -8.9142  -8.9105  -8.8911
    -8.8768  -8.8634  -8.8579  -8.8376  -8.8001  -8.7905  -8.7716  -8.7689
    -8.7549  -8.7342  -8.7273  -8.7216  -8.7182  -8.7016  -8.6815  -8.6734
    -8.6516  -8.6350  -8.6159  -8.5911  -8.5897  -8.5725  -8.5654  -8.5452
    -8.5444  -8.5402  -8.5297  -8.5203  -8.5157  -8.4911  -8.4853  -8.4757
    -8.4661  -8.4581  -8.4407  -8.4253  -8.4195  -8.4091  -8.3992  -8.3967
    -8.3927  -8.3794  -8.2994  -8.2901  -8.2829  -8.2669  -8.2600  -8.2191
    -8.2007  -8.1960  -8.1586  -8.1512  -8.1358  -8.1240  -8.1016  -8.0633
    -7.9172  -7.9101  -7.8927  -7.8861  -7.8647  -7.8606  -7.8033  -7.5223
    -7.4006  -7.3695  -7.0791  -7.0711  -6.9984  -6.9125  -6.8440  -6.8250
    -6.7830  -6.7283  -6.7201  -6.6865  -6.6675  -6.6144  -6.5546  -6.5322
    -6.4788  -6.4270  -6.4029  -6.3848  -6.3632  -6.3448  -6.3154  -6.3045
    -6.2776  -6.2617  -6.2085  -6.2050  -6.1774  -6.1723  -6.1586  -6.1035
    -6.0800  -6.0602  -6.0489  -6.0300  -6.0108  -5.9859  -5.9596  -5.9377
    -5.9162  -5.8962  -5.8749  -5.8444  -5.8395  -5.8204  -5.8043  -5.7951
    -5.7687  -5.7554  -5.7161  -5.6854  -5.6545  -5.6430  -5.6399  -5.6076
    -5.5922  -5.5698  -5.5529  -5.5432  -5.5301  -5.5145  -5.5056  -5.4930
    -5.4764  -5.4693  -5.4186  -5.4137  -5.4020  -5.3871  -5.3583  -5.3240
    -5.3085  -5.3016  -5.2852  -5.2668  -5.2594  -5.2189  -5.1946  -5.1766
    -5.1603  -5.1337  -5.1196  -5.0918  -5.0547  -5.0346  -5.0112  -5.0022
    -4.9965  -4.9746  -4.9472  -4.9365  -4.9123  -4.8998  -4.8829  -4.8497
    -4.8423  -4.8280  -4.8031  -4.7593  -4.7382  -4.7154  -4.6757  -4.6663
    -4.6463  -4.6301  -4.6204  -4.5868  -4.5505  -4.5407  -4.5159  -4.5072
    -4.4893  -4.4677  -4.4521  -4.4473  -4.4156  -4.3586  -4.3450  -4.3085
    -4.2948  -4.2612  -4.2397  -4.2289  -4.2071  -4.1999  -4.1680  -4.1475
    -4.0900  -4.0518  -4.0443  -4.0381  -4.0202  -3.9597  -3.9525  -3.9330
    -3.8960  -3.8648  -3.8397  -3.8241  -3.8183  -3.8105  -3.7849  -3.7659
    -3.7626  -3.7529  -3.7467  -3.7361  -3.7245  -3.6975  -3.6687  -3.6498
    -3.6470  -3.6363  -3.6071  -3.5932  -3.5727  -3.5635  -3.5461  -3.5392
    -3.5242  -3.5119  -3.4959  -3.4894  -3.4557  -3.4491  -3.4420  -3.4282
    -3.4272  -3.4169  -3.4034  -3.3925  -3.3890  -3.3756  -3.3609  -3.3464
    -3.3445  -3.3263  -3.3167  -3.3036  -3.3027  -3.2858  -3.2752  -3.2638
    -3.2576  -3.2547  -3.2453  -3.2321  -3.2283  -3.2179  -3.2126  -3.2040
    -3.1949  -3.1848  -3.1789  -3.1741  -3.1538  -3.1476  -3.1403  -3.1311
    -3.1158  -3.1109  -3.0974  -3.0890  -3.0813  -3.0684  -3.0641  -3.0508
    -3.0477  -3.0357  -2.9985  -2.9908  -2.9812  -2.9749  -2.9632  -2.9513
    -2.9453  -2.9259  -2.9140  -2.9039  -2.8866  -2.8797  -2.8635  -2.8578
    -2.8507  -2.8380  -2.8283  -2.8240  -2.8096  -2.8013  -2.7910  -2.7831
    -2.7709  -2.7589  -2.7542  -2.7271  -2.7075  -2.6534  -2.6295  -2.6094
    -2.6006  -2.5978  -2.5666  -2.5356  -2.5048  -2.4802  -2.4340  -2.4073
    -2.3273  -2.2611  -2.2423  -2.0483

     highest occupied level (ev):    -2.0483

!    total energy              =   -4295.26033243 Ry
     estimated scf accuracy    <          8.9E-13 Ry

     convergence has been achieved in   9 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   500.000000000000     
     zero_current :    107.37s CPU    108.61s WALL (       7 calls)
 ZERO CURRENT CALCULATED
     routine_zero :    107.37s CPU    108.61s WALL (       7 calls)
     calcolo_i    :     78.49s CPU     85.49s WALL (       7 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is     6681.6 secs

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  6.24E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is     6709.3 secs

     total energy              =   -4295.26026707 Ry
     estimated scf accuracy    <       0.00006784 Ry

     iteration #  2     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.78E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is     6725.5 secs

     total energy              =   -4295.26028168 Ry
     estimated scf accuracy    <       0.00000717 Ry

     iteration #  3     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.17E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is     6742.3 secs

     total energy              =   -4295.26028332 Ry
     estimated scf accuracy    <       0.00000109 Ry

     iteration #  4     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.09E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is     6757.8 secs

     total energy              =   -4295.26028354 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  5     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.32E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is     6774.3 secs

     total energy              =   -4295.26028354 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  6     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.27E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is     6789.9 secs

     total energy              =   -4295.26028354 Ry
     estimated scf accuracy    <          1.5E-09 Ry

     iteration #  7     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.47E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is     6805.3 secs

     total energy              =   -4295.26028354 Ry
     estimated scf accuracy    <          9.8E-11 Ry

     iteration #  8     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is     6817.3 secs

     total energy              =   -4295.26028354 Ry
     estimated scf accuracy    <          1.7E-11 Ry

     iteration #  9     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is     6828.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (124544 PWs)   bands (ev):

   -22.2959 -22.1367 -22.1032 -22.0726 -22.0452 -22.0176 -21.9805 -21.8727
   -21.8404 -21.8201 -21.7986 -21.7654 -21.7248 -21.7134 -21.6906 -21.6855
   -21.6714 -21.6437 -21.6178 -21.5791 -21.5683 -21.5496 -21.5440 -21.5190
   -21.5134 -21.5048 -21.4791 -21.4513 -21.3943 -21.3698 -21.3648 -21.3558
   -21.3493 -21.3385 -21.3304 -21.3257 -21.3023 -21.2790 -21.2635 -21.2576
   -21.2527 -21.2367 -21.2008 -21.1897 -21.1581 -21.1516 -21.1500 -21.1254
   -21.1233 -21.1054 -21.0699 -21.0386 -21.0343 -21.0244 -21.0214 -21.0051
   -20.9918 -20.9840 -20.9739 -20.9549 -20.9433 -20.9391 -20.9311 -20.9287
   -20.9182 -20.9072 -20.8880 -20.8734 -20.8493 -20.8345 -20.8288 -20.8243
   -20.8060 -20.7821 -20.7704 -20.7565 -20.7436 -20.7282 -20.7121 -20.6919
   -20.6905 -20.6596 -20.6545 -20.6455 -20.6391 -20.6145 -20.5948 -20.5919
   -20.5578 -20.5284 -20.5245 -20.5052 -20.4759 -20.4742 -20.4667 -20.4511
   -20.4427 -20.4333 -20.4274 -20.3980 -20.3926 -20.3659 -20.3546 -20.3461
   -20.3220 -20.3042 -20.2828 -20.2798 -20.2566 -20.2490 -20.2332 -20.2161
   -20.2119 -20.1930 -20.1634 -20.1010 -20.0588 -20.0180 -19.9749 -19.9668
   -19.9418 -19.8389 -19.7620 -19.6948 -19.5251 -10.3396 -10.2548 -10.1363
   -10.1305 -10.0834 -10.0490 -10.0329  -9.9205  -9.9115  -9.8776  -9.8411
    -9.7797  -9.7259  -9.7090  -9.6498  -9.6378  -9.5786  -9.5736  -9.5634
    -9.5211  -9.4965  -9.4827  -9.4604  -9.4507  -9.4041  -9.3965  -9.3740
    -9.3386  -9.3278  -9.3227  -9.3131  -9.2960  -9.2863  -9.2823  -9.2694
    -9.2555  -9.2374  -9.2132  -9.1976  -9.1874  -9.1749  -9.1632  -9.1394
    -9.1310  -9.1122  -9.1009  -9.0833  -9.0712  -9.0665  -9.0307  -9.0246
    -9.0079  -8.9980  -8.9898  -8.9531  -8.9435  -8.9143  -8.9106  -8.8915
    -8.8771  -8.8639  -8.8582  -8.8372  -8.8001  -8.7903  -8.7721  -8.7692
    -8.7550  -8.7343  -8.7277  -8.7225  -8.7184  -8.7015  -8.6826  -8.6728
    -8.6517  -8.6347  -8.6162  -8.5911  -8.5899  -8.5726  -8.5656  -8.5455
    -8.5445  -8.5396  -8.5293  -8.5201  -8.5155  -8.4914  -8.4856  -8.4763
    -8.4662  -8.4583  -8.4408  -8.4252  -8.4191  -8.4089  -8.3991  -8.3961
    -8.3926  -8.3795  -8.3001  -8.2907  -8.2834  -8.2674  -8.2606  -8.2187
    -8.2012  -8.1967  -8.1583  -8.1513  -8.1359  -8.1234  -8.1024  -8.0627
    -7.9176  -7.9102  -7.8922  -7.8858  -7.8644  -7.8601  -7.8033  -7.5217
    -7.4009  -7.3692  -7.0797  -7.0708  -6.9980  -6.9124  -6.8441  -6.8257
    -6.7828  -6.7280  -6.7199  -6.6867  -6.6670  -6.6145  -6.5546  -6.5323
    -6.4785  -6.4266  -6.4033  -6.3846  -6.3631  -6.3448  -6.3153  -6.3044
    -6.2774  -6.2621  -6.2084  -6.2051  -6.1774  -6.1721  -6.1584  -6.1031
    -6.0800  -6.0600  -6.0486  -6.0299  -6.0107  -5.9857  -5.9596  -5.9377
    -5.9161  -5.8963  -5.8747  -5.8443  -5.8393  -5.8204  -5.8043  -5.7950
    -5.7690  -5.7555  -5.7163  -5.6853  -5.6545  -5.6431  -5.6398  -5.6076
    -5.5920  -5.5701  -5.5530  -5.5435  -5.5302  -5.5144  -5.5057  -5.4928
    -5.4762  -5.4693  -5.4185  -5.4137  -5.4022  -5.3871  -5.3582  -5.3240
    -5.3084  -5.3013  -5.2851  -5.2669  -5.2595  -5.2188  -5.1947  -5.1767
    -5.1602  -5.1338  -5.1197  -5.0918  -5.0547  -5.0348  -5.0113  -5.0023
    -4.9966  -4.9747  -4.9471  -4.9365  -4.9124  -4.8997  -4.8831  -4.8497
    -4.8424  -4.8281  -4.8031  -4.7593  -4.7381  -4.7153  -4.6758  -4.6663
    -4.6461  -4.6301  -4.6200  -4.5869  -4.5506  -4.5407  -4.5160  -4.5073
    -4.4892  -4.4678  -4.4521  -4.4475  -4.4156  -4.3582  -4.3447  -4.3082
    -4.2946  -4.2614  -4.2397  -4.2287  -4.2068  -4.1998  -4.1678  -4.1472
    -4.0900  -4.0520  -4.0443  -4.0383  -4.0200  -3.9593  -3.9521  -3.9334
    -3.8960  -3.8649  -3.8400  -3.8243  -3.8183  -3.8106  -3.7850  -3.7656
    -3.7627  -3.7529  -3.7467  -3.7361  -3.7244  -3.6975  -3.6687  -3.6499
    -3.6470  -3.6364  -3.6073  -3.5933  -3.5729  -3.5637  -3.5460  -3.5390
    -3.5241  -3.5121  -3.4959  -3.4892  -3.4556  -3.4489  -3.4423  -3.4286
    -3.4272  -3.4170  -3.4038  -3.3926  -3.3894  -3.3755  -3.3609  -3.3464
    -3.3445  -3.3262  -3.3167  -3.3033  -3.3026  -3.2861  -3.2749  -3.2638
    -3.2573  -3.2547  -3.2452  -3.2318  -3.2281  -3.2179  -3.2126  -3.2042
    -3.1953  -3.1851  -3.1790  -3.1741  -3.1536  -3.1474  -3.1407  -3.1312
    -3.1156  -3.1108  -3.0974  -3.0886  -3.0815  -3.0686  -3.0641  -3.0508
    -3.0477  -3.0360  -2.9983  -2.9906  -2.9812  -2.9749  -2.9635  -2.9513
    -2.9454  -2.9261  -2.9144  -2.9045  -2.8867  -2.8800  -2.8635  -2.8580
    -2.8502  -2.8382  -2.8286  -2.8241  -2.8096  -2.8015  -2.7910  -2.7833
    -2.7707  -2.7588  -2.7541  -2.7270  -2.7075  -2.6531  -2.6295  -2.6093
    -2.6005  -2.5974  -2.5665  -2.5353  -2.5048  -2.4806  -2.4340  -2.4076
    -2.3272  -2.2609  -2.2425  -2.0479

     highest occupied level (ev):    -2.0479

!    total energy              =   -4295.26028354 Ry
     estimated scf accuracy    <          9.2E-13 Ry

     convergence has been achieved in   9 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   500.000000000000     
 check_charge   499.999999999999     
 check_charge   500.000000000000     
     hartree_curr :     39.11s CPU     41.38s WALL (       7 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      0.43s CPU      0.44s WALL (       7 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :   2791.72s CPU   2973.44s WALL (      19 calls)
     kohn-first   :      3.74s CPU      3.77s WALL (      19 calls)
     kohn-second  :      3.73s CPU      3.75s WALL (      19 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :   2941.19s CPU   3132.15s WALL (      20 calls)
     kohn-first   :      3.94s CPU      3.97s WALL (      20 calls)
     kohn-second  :      3.92s CPU      3.95s WALL (      20 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :   3086.12s CPU   3285.61s WALL (      21 calls)
     kohn-first   :      4.14s CPU      4.17s WALL (      21 calls)
     kohn-second  :      4.12s CPU      4.14s WALL (      21 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :   3228.48s CPU   3430.32s WALL (       7 calls)
 KOHN CURRENT CALCULATED
total energy current:   0.732150084580E-02 -0.135141622996E-01  0.302916086408E-02
center of mass velocity of type   1:   0.188603907230E-18  0.240605807577E-19 -0.566587869457E-19
center of mass velocity of type   2:   0.201798419259E-19 -0.364789450198E-19 -0.155229553276E-19
 STEP       953232   92.0876156800000     
     charge density from previous step

     total cpu time spent up to now is     7331.9 secs

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  4.0

     total cpu time spent up to now is     7354.1 secs

     total energy              =   -4292.36172172 Ry
     estimated scf accuracy    <      12.07401752 Ry

     iteration #  2     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.21E-03,  avg # of iterations =  3.0

     total cpu time spent up to now is     7370.3 secs

     total energy              =   -4295.01823210 Ry
     estimated scf accuracy    <       1.22831835 Ry

     iteration #  3     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.23E-04,  avg # of iterations =  3.0

     total cpu time spent up to now is     7386.6 secs

     total energy              =   -4295.29395068 Ry
     estimated scf accuracy    <       0.16691651 Ry

     iteration #  4     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.67E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is     7402.4 secs

     total energy              =   -4295.32732821 Ry
     estimated scf accuracy    <       0.00748953 Ry

     iteration #  5     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.49E-07,  avg # of iterations =  4.0

     total cpu time spent up to now is     7418.9 secs

     total energy              =   -4295.32830107 Ry
     estimated scf accuracy    <       0.00198563 Ry

     iteration #  6     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.99E-07,  avg # of iterations =  4.0

     total cpu time spent up to now is     7434.5 secs

     total energy              =   -4295.32873139 Ry
     estimated scf accuracy    <       0.00031347 Ry

     iteration #  7     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.13E-08,  avg # of iterations =  4.0

     total cpu time spent up to now is     7448.7 secs

     total energy              =   -4295.32880019 Ry
     estimated scf accuracy    <       0.00003660 Ry

     iteration #  8     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.66E-09,  avg # of iterations =  4.0

     total cpu time spent up to now is     7464.5 secs

     total energy              =   -4295.32880825 Ry
     estimated scf accuracy    <       0.00000417 Ry

     iteration #  9     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.17E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is     7480.1 secs

     total energy              =   -4295.32880902 Ry
     estimated scf accuracy    <       0.00000030 Ry

     iteration # 10     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.00E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is     7496.9 secs

     total energy              =   -4295.32880910 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration # 11     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.05E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is     7512.4 secs

     total energy              =   -4295.32880910 Ry
     estimated scf accuracy    <          4.3E-09 Ry

     iteration # 12     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.35E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is     7529.3 secs

     total energy              =   -4295.32880911 Ry
     estimated scf accuracy    <          1.4E-09 Ry

     iteration # 13     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.41E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is     7543.8 secs

     total energy              =   -4295.32880911 Ry
     estimated scf accuracy    <          9.0E-11 Ry

     iteration # 14     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is     7555.6 secs

     total energy              =   -4295.32880911 Ry
     estimated scf accuracy    <          1.2E-11 Ry

     iteration # 15     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is     7566.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (124544 PWs)   bands (ev):

   -22.0274 -22.0092 -21.9885 -21.9390 -21.9211 -21.8820 -21.8503 -21.8419
   -21.8319 -21.7789 -21.7291 -21.7213 -21.7157 -21.7098 -21.7008 -21.6893
   -21.6746 -21.6596 -21.6265 -21.6247 -21.6238 -21.5926 -21.5846 -21.5791
   -21.5205 -21.5119 -21.5049 -21.4974 -21.4754 -21.4567 -21.4463 -21.4239
   -21.4136 -21.4035 -21.3929 -21.3812 -21.3665 -21.3440 -21.3259 -21.3099
   -21.3001 -21.2919 -21.2609 -21.2521 -21.2432 -21.2365 -21.2025 -21.1759
   -21.1510 -21.1375 -21.1103 -21.1029 -21.0986 -21.0885 -21.0859 -21.0700
   -21.0646 -21.0454 -21.0283 -21.0104 -20.9985 -20.9900 -20.9783 -20.9359
   -20.9190 -20.9171 -20.8977 -20.8698 -20.8380 -20.8271 -20.8158 -20.8040
   -20.7882 -20.7789 -20.7714 -20.7467 -20.7393 -20.7185 -20.7177 -20.6986
   -20.6896 -20.6746 -20.6640 -20.6542 -20.6411 -20.6120 -20.5982 -20.5939
   -20.5853 -20.5828 -20.5655 -20.5618 -20.5085 -20.4858 -20.4779 -20.4657
   -20.4623 -20.4291 -20.4210 -20.4162 -20.4008 -20.3299 -20.2698 -20.2481
   -20.2386 -20.2333 -20.2205 -20.2173 -20.1957 -20.1903 -20.1790 -20.1613
   -20.1483 -20.1168 -20.0984 -20.0450 -20.0349 -20.0227 -19.9867 -19.9606
   -19.9451 -19.9077 -19.8941 -19.7221 -19.5345 -10.4859 -10.1572 -10.1044
   -10.0262  -9.9390  -9.9235  -9.8515  -9.8293  -9.8000  -9.7783  -9.7737
    -9.7579  -9.7563  -9.7442  -9.7345  -9.6530  -9.6457  -9.6429  -9.6208
    -9.5697  -9.5554  -9.5420  -9.5256  -9.4964  -9.4784  -9.4686  -9.4413
    -9.4277  -9.4256  -9.4157  -9.4087  -9.3963  -9.3707  -9.3639  -9.3557
    -9.3509  -9.3267  -9.3078  -9.2976  -9.2735  -9.2479  -9.2051  -9.1884
    -9.1638  -9.1524  -9.1390  -9.1202  -9.1027  -9.0949  -9.0879  -9.0806
    -9.0612  -9.0454  -9.0366  -9.0334  -9.0184  -9.0098  -8.9840  -8.9612
    -8.9576  -8.9366  -8.9260  -8.9093  -8.8959  -8.8631  -8.8489  -8.8443
    -8.8290  -8.8139  -8.8064  -8.7980  -8.7905  -8.7879  -8.7820  -8.7199
    -8.7012  -8.6937  -8.6774  -8.6684  -8.6628  -8.6436  -8.6361  -8.6299
    -8.6067  -8.5943  -8.5865  -8.5545  -8.5453  -8.5222  -8.5109  -8.5011
    -8.4695  -8.4428  -8.4305  -8.4135  -8.3908  -8.3624  -8.3520  -8.3393
    -8.3321  -8.3212  -8.3174  -8.3075  -8.2720  -8.2519  -8.2003  -8.1563
    -8.1491  -8.1299  -8.0851  -8.0658  -8.0290  -8.0166  -8.0105  -7.9861
    -7.9505  -7.8824  -7.8601  -7.8507  -7.8137  -7.8052  -7.7788  -7.6774
    -7.6601  -7.5549  -6.9727  -6.9539  -6.9103  -6.8951  -6.8720  -6.8250
    -6.7288  -6.7014  -6.6186  -6.6123  -6.5895  -6.5661  -6.5403  -6.5182
    -6.4465  -6.4346  -6.4133  -6.3352  -6.3206  -6.3062  -6.2723  -6.2632
    -6.2292  -6.2035  -6.1777  -6.1655  -6.1316  -6.1261  -6.0854  -6.0703
    -6.0457  -6.0329  -6.0116  -5.9595  -5.9515  -5.9248  -5.9094  -5.8969
    -5.8780  -5.8582  -5.8465  -5.8276  -5.8159  -5.7930  -5.7817  -5.7554
    -5.7487  -5.7432  -5.6978  -5.6811  -5.6671  -5.6459  -5.6288  -5.6153
    -5.6024  -5.5873  -5.5767  -5.5545  -5.5282  -5.5169  -5.4662  -5.4602
    -5.4551  -5.4281  -5.4149  -5.3958  -5.3651  -5.3323  -5.3179  -5.3039
    -5.2846  -5.2666  -5.2561  -5.2483  -5.2420  -5.2056  -5.1837  -5.1622
    -5.1355  -5.1287  -5.1273  -5.1051  -5.0963  -5.0525  -5.0379  -5.0123
    -5.0061  -5.0001  -4.9496  -4.9461  -4.9355  -4.9188  -4.9065  -4.8798
    -4.8634  -4.8539  -4.8315  -4.7843  -4.7722  -4.7472  -4.7291  -4.7082
    -4.6850  -4.6491  -4.6399  -4.6276  -4.6042  -4.5932  -4.5568  -4.5222
    -4.4911  -4.4502  -4.4128  -4.4068  -4.3738  -4.3268  -4.3081  -4.2700
    -4.2472  -4.2234  -4.2170  -4.1904  -4.1769  -4.1620  -4.1439  -4.1122
    -4.0810  -4.0601  -4.0215  -4.0119  -3.9428  -3.8992  -3.8918  -3.8697
    -3.8616  -3.8454  -3.8142  -3.8108  -3.7883  -3.7846  -3.7514  -3.7383
    -3.7352  -3.7297  -3.7163  -3.7065  -3.7022  -3.6950  -3.6817  -3.6614
    -3.6364  -3.6265  -3.6043  -3.6010  -3.5884  -3.5782  -3.5704  -3.5580
    -3.5439  -3.5397  -3.5301  -3.5271  -3.5167  -3.5095  -3.4904  -3.4874
    -3.4707  -3.4676  -3.4567  -3.4503  -3.4410  -3.4265  -3.4193  -3.4135
    -3.3983  -3.3930  -3.3760  -3.3656  -3.3618  -3.3492  -3.3349  -3.3234
    -3.2952  -3.2883  -3.2725  -3.2560  -3.2503  -3.2434  -3.2375  -3.2135
    -3.2073  -3.1991  -3.1881  -3.1804  -3.1680  -3.1630  -3.1484  -3.1378
    -3.1221  -3.1061  -3.0993  -3.0939  -3.0839  -3.0628  -3.0514  -3.0366
    -3.0232  -3.0205  -2.9993  -2.9969  -2.9813  -2.9754  -2.9596  -2.9494
    -2.9439  -2.9372  -2.9300  -2.9139  -2.9018  -2.8860  -2.8823  -2.8697
    -2.8587  -2.8415  -2.8358  -2.8299  -2.8020  -2.7889  -2.7618  -2.7485
    -2.7349  -2.7127  -2.7027  -2.6913  -2.6735  -2.6454  -2.6201  -2.6187
    -2.6114  -2.5952  -2.5481  -2.5266  -2.5172  -2.4881  -2.4850  -2.4658
    -2.4474  -2.3743  -2.2823  -1.9840

     highest occupied level (ev):    -1.9840

!    total energy              =   -4295.32880911 Ry
     estimated scf accuracy    <          2.2E-12 Ry

     convergence has been achieved in  15 iterations
     charge density from previous step

     total cpu time spent up to now is     7567.1 secs

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  6.35E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is     7594.6 secs

     total energy              =   -4295.32870460 Ry
     estimated scf accuracy    <       0.00006881 Ry

     iteration #  2     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.88E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is     7610.2 secs

     total energy              =   -4295.32871949 Ry
     estimated scf accuracy    <       0.00000748 Ry

     iteration #  3     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.48E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is     7626.9 secs

     total energy              =   -4295.32872118 Ry
     estimated scf accuracy    <       0.00000107 Ry

     iteration #  4     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.07E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is     7642.6 secs

     total energy              =   -4295.32872139 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  5     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.39E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is     7658.6 secs

     total energy              =   -4295.32872140 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  6     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.10E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is     7674.3 secs

     total energy              =   -4295.32872140 Ry
     estimated scf accuracy    <          1.3E-09 Ry

     iteration #  7     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.32E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is     7688.5 secs

     total energy              =   -4295.32872140 Ry
     estimated scf accuracy    <          1.3E-10 Ry

     iteration #  8     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is     7700.4 secs

     total energy              =   -4295.32872140 Ry
     estimated scf accuracy    <          2.2E-11 Ry

     iteration #  9     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is     7711.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (124544 PWs)   bands (ev):

   -22.0277 -22.0090 -21.9879 -21.9386 -21.9214 -21.8825 -21.8509 -21.8422
   -21.8320 -21.7795 -21.7287 -21.7207 -21.7149 -21.7105 -21.7015 -21.6908
   -21.6748 -21.6599 -21.6269 -21.6250 -21.6240 -21.5931 -21.5845 -21.5786
   -21.5209 -21.5122 -21.5052 -21.4978 -21.4762 -21.4571 -21.4464 -21.4239
   -21.4141 -21.4036 -21.3927 -21.3810 -21.3662 -21.3452 -21.3267 -21.3089
   -21.2992 -21.2919 -21.2616 -21.2525 -21.2418 -21.2370 -21.2026 -21.1763
   -21.1519 -21.1375 -21.1104 -21.1025 -21.0989 -21.0883 -21.0861 -21.0695
   -21.0644 -21.0456 -21.0281 -21.0101 -20.9984 -20.9900 -20.9785 -20.9355
   -20.9188 -20.9170 -20.8978 -20.8705 -20.8383 -20.8272 -20.8153 -20.8041
   -20.7882 -20.7790 -20.7712 -20.7466 -20.7392 -20.7191 -20.7181 -20.6989
   -20.6891 -20.6744 -20.6635 -20.6540 -20.6409 -20.6118 -20.5977 -20.5936
   -20.5858 -20.5832 -20.5657 -20.5621 -20.5083 -20.4858 -20.4787 -20.4663
   -20.4623 -20.4293 -20.4219 -20.4155 -20.4002 -20.3297 -20.2703 -20.2485
   -20.2389 -20.2336 -20.2210 -20.2178 -20.1961 -20.1898 -20.1792 -20.1611
   -20.1483 -20.1161 -20.0981 -20.0434 -20.0350 -20.0223 -19.9874 -19.9610
   -19.9444 -19.9082 -19.8931 -19.7193 -19.5348 -10.4853 -10.1573 -10.1041
   -10.0270  -9.9392  -9.9269  -9.8539  -9.8280  -9.8008  -9.7776  -9.7730
    -9.7571  -9.7568  -9.7445  -9.7345  -9.6543  -9.6459  -9.6434  -9.6207
    -9.5699  -9.5560  -9.5420  -9.5257  -9.4963  -9.4777  -9.4683  -9.4419
    -9.4274  -9.4251  -9.4161  -9.4087  -9.3964  -9.3701  -9.3647  -9.3559
    -9.3515  -9.3274  -9.3086  -9.2981  -9.2744  -9.2485  -9.2054  -9.1884
    -9.1643  -9.1526  -9.1397  -9.1199  -9.1027  -9.0948  -9.0883  -9.0801
    -9.0616  -9.0457  -9.0369  -9.0337  -9.0181  -9.0097  -8.9838  -8.9616
    -8.9582  -8.9370  -8.9257  -8.9087  -8.8957  -8.8626  -8.8474  -8.8438
    -8.8286  -8.8144  -8.8066  -8.7981  -8.7904  -8.7877  -8.7822  -8.7202
    -8.7009  -8.6933  -8.6766  -8.6685  -8.6629  -8.6435  -8.6363  -8.6308
    -8.6080  -8.5945  -8.5862  -8.5548  -8.5450  -8.5216  -8.5103  -8.5002
    -8.4692  -8.4423  -8.4302  -8.4133  -8.3914  -8.3624  -8.3520  -8.3394
    -8.3320  -8.3208  -8.3171  -8.3070  -8.2735  -8.2518  -8.2004  -8.1556
    -8.1497  -8.1302  -8.0850  -8.0663  -8.0297  -8.0173  -8.0111  -7.9859
    -7.9501  -7.8819  -7.8603  -7.8505  -7.8126  -7.8039  -7.7787  -7.6785
    -7.6608  -7.5559  -6.9717  -6.9538  -6.9102  -6.8949  -6.8722  -6.8256
    -6.7288  -6.7013  -6.6186  -6.6126  -6.5894  -6.5657  -6.5403  -6.5174
    -6.4467  -6.4345  -6.4134  -6.3350  -6.3204  -6.3060  -6.2722  -6.2631
    -6.2290  -6.2033  -6.1777  -6.1652  -6.1315  -6.1262  -6.0852  -6.0705
    -6.0456  -6.0327  -6.0116  -5.9596  -5.9514  -5.9247  -5.9093  -5.8967
    -5.8779  -5.8581  -5.8462  -5.8276  -5.8159  -5.7930  -5.7816  -5.7554
    -5.7487  -5.7432  -5.6980  -5.6811  -5.6672  -5.6460  -5.6288  -5.6154
    -5.6026  -5.5874  -5.5767  -5.5544  -5.5281  -5.5170  -5.4659  -5.4599
    -5.4551  -5.4279  -5.4146  -5.3956  -5.3649  -5.3323  -5.3177  -5.3039
    -5.2845  -5.2666  -5.2560  -5.2482  -5.2420  -5.2055  -5.1837  -5.1622
    -5.1354  -5.1289  -5.1272  -5.1052  -5.0962  -5.0524  -5.0379  -5.0124
    -5.0061  -4.9999  -4.9495  -4.9461  -4.9356  -4.9188  -4.9065  -4.8799
    -4.8637  -4.8539  -4.8316  -4.7843  -4.7720  -4.7472  -4.7292  -4.7083
    -4.6852  -4.6493  -4.6400  -4.6275  -4.6043  -4.5934  -4.5569  -4.5221
    -4.4908  -4.4502  -4.4128  -4.4068  -4.3737  -4.3270  -4.3079  -4.2700
    -4.2472  -4.2235  -4.2171  -4.1907  -4.1769  -4.1620  -4.1440  -4.1125
    -4.0812  -4.0605  -4.0216  -4.0121  -3.9429  -3.8992  -3.8916  -3.8695
    -3.8614  -3.8454  -3.8141  -3.8105  -3.7884  -3.7850  -3.7513  -3.7382
    -3.7353  -3.7293  -3.7159  -3.7067  -3.7022  -3.6950  -3.6816  -3.6612
    -3.6363  -3.6263  -3.6044  -3.6010  -3.5882  -3.5785  -3.5706  -3.5582
    -3.5436  -3.5396  -3.5301  -3.5271  -3.5168  -3.5097  -3.4902  -3.4873
    -3.4708  -3.4675  -3.4570  -3.4503  -3.4411  -3.4268  -3.4193  -3.4135
    -3.3982  -3.3932  -3.3760  -3.3656  -3.3617  -3.3493  -3.3348  -3.3237
    -3.2953  -3.2886  -3.2726  -3.2562  -3.2503  -3.2433  -3.2375  -3.2135
    -3.2074  -3.1992  -3.1881  -3.1803  -3.1681  -3.1631  -3.1486  -3.1381
    -3.1220  -3.1062  -3.0992  -3.0939  -3.0838  -3.0628  -3.0508  -3.0365
    -3.0230  -3.0204  -2.9993  -2.9970  -2.9814  -2.9754  -2.9596  -2.9495
    -2.9438  -2.9372  -2.9300  -2.9140  -2.9019  -2.8861  -2.8823  -2.8698
    -2.8587  -2.8417  -2.8359  -2.8299  -2.8022  -2.7891  -2.7623  -2.7489
    -2.7349  -2.7129  -2.7028  -2.6915  -2.6736  -2.6455  -2.6199  -2.6187
    -2.6115  -2.5952  -2.5479  -2.5263  -2.5173  -2.4880  -2.4847  -2.4655
    -2.4477  -2.3746  -2.2827  -1.9841

     highest occupied level (ev):    -1.9841

!    total energy              =   -4295.32872140 Ry
     estimated scf accuracy    <          1.7E-12 Ry

     convergence has been achieved in   9 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   500.000000000000     
     zero_current :    122.71s CPU    124.13s WALL (       8 calls)
 ZERO CURRENT CALCULATED
     routine_zero :    122.71s CPU    124.13s WALL (       8 calls)
     calcolo_i    :     89.74s CPU     97.72s WALL (       8 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is     7739.7 secs

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  6.34E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is     7767.1 secs

     total energy              =   -4295.32859907 Ry
     estimated scf accuracy    <       0.00006883 Ry

     iteration #  2     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.88E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is     7782.5 secs

     total energy              =   -4295.32861397 Ry
     estimated scf accuracy    <       0.00000750 Ry

     iteration #  3     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.50E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is     7799.0 secs

     total energy              =   -4295.32861567 Ry
     estimated scf accuracy    <       0.00000107 Ry

     iteration #  4     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.07E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is     7814.6 secs

     total energy              =   -4295.32861589 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  5     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.39E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is     7830.5 secs

     total energy              =   -4295.32861589 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  6     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.11E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is     7846.2 secs

     total energy              =   -4295.32861589 Ry
     estimated scf accuracy    <          1.3E-09 Ry

     iteration #  7     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.33E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is     7860.3 secs

     total energy              =   -4295.32861589 Ry
     estimated scf accuracy    <          1.3E-10 Ry

     iteration #  8     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is     7872.2 secs

     total energy              =   -4295.32861589 Ry
     estimated scf accuracy    <          2.2E-11 Ry

     iteration #  9     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is     7882.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (124544 PWs)   bands (ev):

   -22.0279 -22.0088 -21.9873 -21.9383 -21.9216 -21.8830 -21.8514 -21.8426
   -21.8321 -21.7802 -21.7283 -21.7202 -21.7142 -21.7112 -21.7021 -21.6922
   -21.6750 -21.6602 -21.6274 -21.6254 -21.6239 -21.5936 -21.5845 -21.5782
   -21.5213 -21.5124 -21.5055 -21.4983 -21.4769 -21.4576 -21.4466 -21.4240
   -21.4145 -21.4037 -21.3925 -21.3808 -21.3659 -21.3464 -21.3275 -21.3079
   -21.2982 -21.2918 -21.2624 -21.2528 -21.2403 -21.2374 -21.2027 -21.1767
   -21.1528 -21.1375 -21.1106 -21.1022 -21.0991 -21.0883 -21.0862 -21.0690
   -21.0642 -21.0457 -21.0279 -21.0098 -20.9983 -20.9901 -20.9786 -20.9351
   -20.9186 -20.9169 -20.8980 -20.8711 -20.8386 -20.8273 -20.8148 -20.8042
   -20.7882 -20.7792 -20.7710 -20.7466 -20.7392 -20.7197 -20.7185 -20.6992
   -20.6886 -20.6742 -20.6631 -20.6537 -20.6408 -20.6116 -20.5973 -20.5932
   -20.5862 -20.5836 -20.5659 -20.5624 -20.5081 -20.4858 -20.4795 -20.4669
   -20.4622 -20.4295 -20.4227 -20.4148 -20.3994 -20.3296 -20.2708 -20.2489
   -20.2392 -20.2339 -20.2215 -20.2184 -20.1965 -20.1893 -20.1794 -20.1610
   -20.1482 -20.1154 -20.0977 -20.0418 -20.0351 -20.0219 -19.9880 -19.9615
   -19.9437 -19.9087 -19.8921 -19.7164 -19.5350 -10.4846 -10.1574 -10.1039
   -10.0278  -9.9395  -9.9303  -9.8562  -9.8268  -9.8017  -9.7769  -9.7724
    -9.7579  -9.7558  -9.7449  -9.7343  -9.6558  -9.6461  -9.6436  -9.6206
    -9.5702  -9.5567  -9.5421  -9.5257  -9.4963  -9.4771  -9.4681  -9.4424
    -9.4277  -9.4241  -9.4165  -9.4086  -9.3964  -9.3696  -9.3656  -9.3561
    -9.3521  -9.3281  -9.3095  -9.2986  -9.2752  -9.2492  -9.2058  -9.1884
    -9.1649  -9.1528  -9.1405  -9.1196  -9.1026  -9.0948  -9.0887  -9.0797
    -9.0620  -9.0459  -9.0373  -9.0340  -9.0178  -9.0096  -8.9836  -8.9620
    -8.9588  -8.9374  -8.9254  -8.9082  -8.8955  -8.8623  -8.8457  -8.8433
    -8.8283  -8.8149  -8.8067  -8.7982  -8.7903  -8.7875  -8.7823  -8.7205
    -8.7007  -8.6930  -8.6758  -8.6686  -8.6630  -8.6434  -8.6365  -8.6318
    -8.6092  -8.5947  -8.5859  -8.5551  -8.5448  -8.5211  -8.5097  -8.4992
    -8.4690  -8.4419  -8.4298  -8.4130  -8.3920  -8.3625  -8.3520  -8.3394
    -8.3318  -8.3205  -8.3168  -8.3064  -8.2750  -8.2517  -8.2005  -8.1550
    -8.1502  -8.1306  -8.0848  -8.0667  -8.0304  -8.0180  -8.0118  -7.9858
    -7.9497  -7.8813  -7.8606  -7.8503  -7.8119  -7.8021  -7.7785  -7.6797
    -7.6616  -7.5570  -6.9707  -6.9536  -6.9101  -6.8946  -6.8724  -6.8262
    -6.7288  -6.7013  -6.6186  -6.6129  -6.5893  -6.5653  -6.5403  -6.5166
    -6.4470  -6.4343  -6.4136  -6.3348  -6.3202  -6.3058  -6.2721  -6.2629
    -6.2287  -6.2032  -6.1776  -6.1648  -6.1313  -6.1262  -6.0850  -6.0706
    -6.0456  -6.0326  -6.0116  -5.9597  -5.9513  -5.9245  -5.9093  -5.8966
    -5.8778  -5.8581  -5.8460  -5.8275  -5.8160  -5.7929  -5.7815  -5.7554
    -5.7486  -5.7433  -5.6981  -5.6811  -5.6673  -5.6461  -5.6288  -5.6154
    -5.6027  -5.5875  -5.5768  -5.5544  -5.5280  -5.5171  -5.4657  -5.4596
    -5.4550  -5.4277  -5.4143  -5.3955  -5.3647  -5.3323  -5.3176  -5.3038
    -5.2844  -5.2666  -5.2560  -5.2481  -5.2420  -5.2055  -5.1836  -5.1621
    -5.1353  -5.1292  -5.1269  -5.1053  -5.0962  -5.0523  -5.0380  -5.0125
    -5.0062  -4.9997  -4.9494  -4.9460  -4.9357  -4.9188  -4.9064  -4.8801
    -4.8641  -4.8538  -4.8316  -4.7843  -4.7718  -4.7472  -4.7293  -4.7084
    -4.6853  -4.6495  -4.6400  -4.6274  -4.6044  -4.5935  -4.5569  -4.5220
    -4.4906  -4.4501  -4.4128  -4.4068  -4.3735  -4.3272  -4.3076  -4.2701
    -4.2472  -4.2236  -4.2172  -4.1909  -4.1768  -4.1619  -4.1440  -4.1128
    -4.0813  -4.0608  -4.0217  -4.0124  -3.9430  -3.8993  -3.8914  -3.8693
    -3.8612  -3.8454  -3.8141  -3.8102  -3.7885  -3.7853  -3.7512  -3.7381
    -3.7354  -3.7290  -3.7156  -3.7069  -3.7022  -3.6951  -3.6816  -3.6610
    -3.6362  -3.6260  -3.6045  -3.6010  -3.5880  -3.5788  -3.5708  -3.5584
    -3.5434  -3.5394  -3.5301  -3.5270  -3.5168  -3.5099  -3.4901  -3.4872
    -3.4710  -3.4675  -3.4573  -3.4503  -3.4412  -3.4270  -3.4192  -3.4134
    -3.3982  -3.3933  -3.3759  -3.3656  -3.3616  -3.3493  -3.3347  -3.3240
    -3.2953  -3.2888  -3.2728  -3.2566  -3.2502  -3.2433  -3.2376  -3.2135
    -3.2075  -3.1993  -3.1881  -3.1803  -3.1682  -3.1632  -3.1487  -3.1383
    -3.1218  -3.1063  -3.0991  -3.0939  -3.0837  -3.0628  -3.0503  -3.0364
    -3.0228  -3.0203  -2.9993  -2.9971  -2.9815  -2.9754  -2.9597  -2.9495
    -2.9437  -2.9371  -2.9300  -2.9140  -2.9019  -2.8863  -2.8823  -2.8699
    -2.8587  -2.8419  -2.8360  -2.8298  -2.8024  -2.7893  -2.7627  -2.7493
    -2.7348  -2.7131  -2.7028  -2.6918  -2.6737  -2.6455  -2.6198  -2.6186
    -2.6115  -2.5952  -2.5476  -2.5261  -2.5173  -2.4880  -2.4843  -2.4653
    -2.4479  -2.3749  -2.2831  -1.9841

     highest occupied level (ev):    -1.9841

!    total energy              =   -4295.32861589 Ry
     estimated scf accuracy    <          1.6E-12 Ry

     convergence has been achieved in   9 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   500.000000000000     
 check_charge   500.000000000000     
 check_charge   500.000000000000     
     hartree_curr :     44.77s CPU     47.38s WALL (       8 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      0.50s CPU      0.50s WALL (       8 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :   3229.62s CPU   3439.11s WALL (      22 calls)
     kohn-first   :      4.33s CPU      4.36s WALL (      22 calls)
     kohn-second  :      4.31s CPU      4.34s WALL (      22 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :   3377.25s CPU   3595.11s WALL (      23 calls)
     kohn-first   :      4.53s CPU      4.56s WALL (      23 calls)
     kohn-second  :      4.51s CPU      4.54s WALL (      23 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :   3525.88s CPU   3751.86s WALL (      24 calls)
     kohn-first   :      4.73s CPU      4.76s WALL (      24 calls)
     kohn-second  :      4.71s CPU      4.74s WALL (      24 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :   3688.45s CPU   3917.15s WALL (       8 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.496911812565E-03  0.987131817569E-03 -0.872517735159E-02
center of mass velocity of type   1:   0.134273563584E-18 -0.119526756022E-18  0.116422164957E-19
center of mass velocity of type   2:   0.426881271508E-19 -0.155229553276E-19 -0.232844329914E-19
 STEP       953264   92.0907118500000     
     charge density from previous step

     total cpu time spent up to now is     8378.9 secs

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  4.0

     total cpu time spent up to now is     8401.1 secs

     total energy              =   -4292.61884359 Ry
     estimated scf accuracy    <      11.23858578 Ry

     iteration #  2     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.12E-03,  avg # of iterations =  2.0

     total cpu time spent up to now is     8416.6 secs

     total energy              =   -4295.08625351 Ry
     estimated scf accuracy    <       1.12159325 Ry

     iteration #  3     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.12E-04,  avg # of iterations =  3.0

     total cpu time spent up to now is     8433.0 secs

     total energy              =   -4295.33518645 Ry
     estimated scf accuracy    <       0.16265635 Ry

     iteration #  4     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.63E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is     8448.8 secs

     total energy              =   -4295.36853167 Ry
     estimated scf accuracy    <       0.00751565 Ry

     iteration #  5     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.52E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is     8464.6 secs

     total energy              =   -4295.36947318 Ry
     estimated scf accuracy    <       0.00156361 Ry

     iteration #  6     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.56E-07,  avg # of iterations =  4.0

     total cpu time spent up to now is     8481.2 secs

     total energy              =   -4295.36980401 Ry
     estimated scf accuracy    <       0.00020797 Ry

     iteration #  7     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.08E-08,  avg # of iterations =  4.0

     total cpu time spent up to now is     8495.4 secs

     total energy              =   -4295.36984780 Ry
     estimated scf accuracy    <       0.00002435 Ry

     iteration #  8     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.43E-09,  avg # of iterations =  4.0

     total cpu time spent up to now is     8511.5 secs

     total energy              =   -4295.36985323 Ry
     estimated scf accuracy    <       0.00000418 Ry

     iteration #  9     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.18E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is     8526.9 secs

     total energy              =   -4295.36985402 Ry
     estimated scf accuracy    <       0.00000027 Ry

     iteration # 10     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.66E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is     8544.0 secs

     total energy              =   -4295.36985408 Ry
     estimated scf accuracy    <       0.00000006 Ry

     iteration # 11     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.04E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is     8559.8 secs

     total energy              =   -4295.36985410 Ry
     estimated scf accuracy    <          3.9E-09 Ry

     iteration # 12     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.94E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is     8576.8 secs

     total energy              =   -4295.36985410 Ry
     estimated scf accuracy    <          1.1E-09 Ry

     iteration # 13     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.10E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is     8592.2 secs

     total energy              =   -4295.36985410 Ry
     estimated scf accuracy    <          6.9E-11 Ry

     iteration # 14     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is     8603.9 secs

     total energy              =   -4295.36985410 Ry
     estimated scf accuracy    <          1.0E-11 Ry

     iteration # 15     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is     8614.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (124544 PWs)   bands (ev):

   -22.6186 -22.4698 -22.3437 -22.1922 -22.1764 -22.1470 -22.1043 -22.0023
   -21.9665 -21.9408 -21.8962 -21.8761 -21.8007 -21.7528 -21.7091 -21.6694
   -21.6509 -21.6128 -21.6106 -21.5428 -21.5151 -21.4973 -21.4882 -21.4740
   -21.4533 -21.4361 -21.4281 -21.4101 -21.3892 -21.3525 -21.3491 -21.3249
   -21.2957 -21.2891 -21.2590 -21.2520 -21.2425 -21.2364 -21.2231 -21.1924
   -21.1909 -21.1753 -21.1663 -21.1530 -21.1478 -21.1335 -21.1140 -21.1081
   -21.0979 -21.0867 -21.0697 -21.0439 -21.0392 -21.0277 -21.0158 -21.0136
   -21.0127 -21.0040 -20.9897 -20.9544 -20.9324 -20.9154 -20.8999 -20.8871
   -20.8828 -20.8772 -20.8673 -20.8514 -20.8326 -20.8208 -20.8168 -20.8060
   -20.7847 -20.7732 -20.7617 -20.7526 -20.7460 -20.7086 -20.7014 -20.6950
   -20.6714 -20.6652 -20.6615 -20.6434 -20.6379 -20.6203 -20.6151 -20.6017
   -20.5866 -20.5757 -20.5662 -20.5518 -20.5340 -20.5129 -20.5017 -20.4865
   -20.4593 -20.4571 -20.4263 -20.4236 -20.3998 -20.3800 -20.3623 -20.3280
   -20.3084 -20.3018 -20.2962 -20.2822 -20.2716 -20.2611 -20.2306 -20.2103
   -20.1798 -20.1384 -20.1254 -20.1205 -20.1175 -20.0209 -19.9678 -19.9620
   -19.9419 -19.9374 -19.9244 -19.8194 -19.5583 -10.6131 -10.4032 -10.3433
   -10.3142 -10.2658 -10.1227 -10.0764 -10.0351 -10.0145  -9.9098  -9.8291
    -9.8197  -9.8146  -9.7451  -9.7277  -9.7068  -9.5943  -9.5866  -9.5585
    -9.5380  -9.5067  -9.4749  -9.4619  -9.4553  -9.4499  -9.4466  -9.4407
    -9.4167  -9.3974  -9.3897  -9.3545  -9.3064  -9.3031  -9.2910  -9.2874
    -9.2804  -9.2640  -9.2479  -9.2405  -9.2247  -9.1940  -9.1761  -9.1750
    -9.1610  -9.1503  -9.1428  -9.1075  -9.0928  -9.0894  -9.0658  -9.0578
    -9.0359  -9.0208  -8.9957  -8.9802  -8.9761  -8.9618  -8.9582  -8.9484
    -8.9376  -8.9214  -8.9144  -8.9070  -8.9013  -8.8821  -8.8745  -8.8622
    -8.8552  -8.8510  -8.8370  -8.8209  -8.8019  -8.7852  -8.7829  -8.7478
    -8.7110  -8.7074  -8.6913  -8.6874  -8.6668  -8.6449  -8.6338  -8.6174
    -8.6073  -8.5876  -8.5762  -8.5429  -8.5340  -8.5073  -8.4978  -8.4728
    -8.4514  -8.4372  -8.4110  -8.3873  -8.3701  -8.3525  -8.3237  -8.3137
    -8.3052  -8.3022  -8.2891  -8.2751  -8.2537  -8.2453  -8.2348  -8.2269
    -8.2045  -8.1889  -8.1735  -8.1644  -8.1492  -8.1377  -8.1053  -8.0968
    -8.0447  -8.0355  -8.0309  -7.9937  -7.9190  -7.9123  -7.8548  -7.7776
    -7.7550  -7.4850  -7.2961  -7.0296  -7.0061  -7.0001  -6.8473  -6.7767
    -6.7210  -6.6478  -6.6175  -6.5634  -6.5535  -6.5051  -6.5003  -6.4726
    -6.4253  -6.3817  -6.3289  -6.3189  -6.3083  -6.2516  -6.2275  -6.2061
    -6.1925  -6.1781  -6.1585  -6.1427  -6.1174  -6.0875  -6.0760  -6.0541
    -6.0435  -6.0105  -5.9869  -5.9458  -5.9359  -5.9269  -5.9110  -5.8995
    -5.8700  -5.8618  -5.8424  -5.8218  -5.8106  -5.7983  -5.7844  -5.7614
    -5.7539  -5.7156  -5.6984  -5.6898  -5.6770  -5.6622  -5.6367  -5.6033
    -5.5924  -5.5808  -5.5628  -5.5512  -5.5294  -5.5056  -5.4903  -5.4668
    -5.4413  -5.4155  -5.4074  -5.3699  -5.3495  -5.3405  -5.3227  -5.2964
    -5.2815  -5.2428  -5.2185  -5.1963  -5.1566  -5.1423  -5.1330  -5.1237
    -5.1149  -5.0915  -5.0608  -5.0398  -5.0267  -5.0115  -4.9935  -4.9815
    -4.9649  -4.9503  -4.9432  -4.9231  -4.8973  -4.8718  -4.8497  -4.8411
    -4.8211  -4.7933  -4.7877  -4.7690  -4.7653  -4.7191  -4.7135  -4.6923
    -4.6728  -4.6563  -4.6428  -4.6165  -4.5674  -4.5527  -4.5373  -4.5351
    -4.5075  -4.4452  -4.4315  -4.4146  -4.4034  -4.3998  -4.3825  -4.3522
    -4.3456  -4.3302  -4.3016  -4.2701  -4.2635  -4.2437  -4.2166  -4.1981
    -4.1176  -4.1155  -4.1050  -4.0982  -4.0643  -4.0000  -3.9720  -3.9385
    -3.9259  -3.9113  -3.8785  -3.8603  -3.8579  -3.8451  -3.8104  -3.7999
    -3.7458  -3.6981  -3.6835  -3.6702  -3.6439  -3.6282  -3.6243  -3.6144
    -3.5789  -3.5618  -3.5485  -3.5395  -3.5381  -3.5302  -3.5066  -3.4992
    -3.4867  -3.4781  -3.4716  -3.4637  -3.4536  -3.4425  -3.4375  -3.4251
    -3.4206  -3.4181  -3.3995  -3.3960  -3.3935  -3.3845  -3.3717  -3.3655
    -3.3606  -3.3561  -3.3398  -3.3372  -3.3279  -3.3107  -3.3024  -3.2887
    -3.2601  -3.2498  -3.2426  -3.2375  -3.2270  -3.2203  -3.2191  -3.2007
    -3.1934  -3.1865  -3.1773  -3.1692  -3.1672  -3.1584  -3.1494  -3.1356
    -3.1182  -3.1126  -3.1102  -3.0931  -3.0792  -3.0746  -3.0666  -3.0624
    -3.0496  -3.0372  -3.0291  -3.0156  -3.0083  -2.9925  -2.9762  -2.9691
    -2.9584  -2.9206  -2.9035  -2.8841  -2.8778  -2.8646  -2.8539  -2.8406
    -2.8325  -2.8279  -2.8184  -2.8136  -2.8057  -2.7911  -2.7889  -2.7840
    -2.7759  -2.7674  -2.7523  -2.7402  -2.7259  -2.6871  -2.6691  -2.6589
    -2.6329  -2.6115  -2.6066  -2.5956  -2.5605  -2.5424  -2.5149  -2.4680
    -2.4631  -2.4406  -2.2993  -2.0048

     highest occupied level (ev):    -2.0048

!    total energy              =   -4295.36985410 Ry
     estimated scf accuracy    <          2.4E-12 Ry

     convergence has been achieved in  15 iterations
     charge density from previous step

     total cpu time spent up to now is     8615.4 secs

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  6.13E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is     8643.0 secs

     total energy              =   -4295.37014649 Ry
     estimated scf accuracy    <       0.00006674 Ry

     iteration #  2     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.67E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is     8658.8 secs

     total energy              =   -4295.37016065 Ry
     estimated scf accuracy    <       0.00000855 Ry

     iteration #  3     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.55E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is     8675.4 secs

     total energy              =   -4295.37016265 Ry
     estimated scf accuracy    <       0.00000127 Ry

     iteration #  4     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.27E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is     8690.6 secs

     total energy              =   -4295.37016289 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  5     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.42E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is     8707.3 secs

     total energy              =   -4295.37016290 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  6     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.75E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is     8721.4 secs

     total energy              =   -4295.37016290 Ry
     estimated scf accuracy    <          2.1E-09 Ry

     iteration #  7     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.12E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is     8737.9 secs

     total energy              =   -4295.37016290 Ry
     estimated scf accuracy    <          3.1E-10 Ry

     iteration #  8     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is     8750.4 secs

     total energy              =   -4295.37016290 Ry
     estimated scf accuracy    <          4.6E-11 Ry

     iteration #  9     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is     8761.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (124544 PWs)   bands (ev):

   -22.6191 -22.4705 -22.3448 -22.1927 -22.1772 -22.1470 -22.1046 -22.0023
   -21.9667 -21.9408 -21.8960 -21.8752 -21.8013 -21.7525 -21.7097 -21.6688
   -21.6527 -21.6126 -21.6101 -21.5424 -21.5145 -21.4963 -21.4882 -21.4729
   -21.4536 -21.4364 -21.4285 -21.4106 -21.3897 -21.3521 -21.3484 -21.3245
   -21.2958 -21.2886 -21.2587 -21.2519 -21.2421 -21.2358 -21.2229 -21.1926
   -21.1909 -21.1754 -21.1665 -21.1533 -21.1483 -21.1342 -21.1143 -21.1096
   -21.0979 -21.0876 -21.0702 -21.0437 -21.0389 -21.0274 -21.0150 -21.0133
   -21.0126 -21.0041 -20.9896 -20.9542 -20.9320 -20.9149 -20.8998 -20.8873
   -20.8830 -20.8775 -20.8672 -20.8513 -20.8325 -20.8212 -20.8166 -20.8062
   -20.7852 -20.7729 -20.7615 -20.7520 -20.7446 -20.7084 -20.7019 -20.6954
   -20.6713 -20.6653 -20.6613 -20.6434 -20.6378 -20.6198 -20.6148 -20.6014
   -20.5861 -20.5756 -20.5658 -20.5521 -20.5346 -20.5123 -20.5014 -20.4869
   -20.4591 -20.4567 -20.4254 -20.4222 -20.4011 -20.3777 -20.3633 -20.3277
   -20.3077 -20.3013 -20.2966 -20.2822 -20.2715 -20.2611 -20.2301 -20.2106
   -20.1775 -20.1368 -20.1275 -20.1198 -20.1195 -20.0202 -19.9680 -19.9634
   -19.9432 -19.9360 -19.9236 -19.8183 -19.5600 -10.6110 -10.4025 -10.3444
   -10.3137 -10.2643 -10.1220 -10.0758 -10.0353 -10.0151  -9.9099  -9.8297
    -9.8203  -9.8146  -9.7457  -9.7286  -9.7071  -9.5944  -9.5873  -9.5585
    -9.5380  -9.5079  -9.4749  -9.4619  -9.4548  -9.4501  -9.4467  -9.4406
    -9.4168  -9.3976  -9.3906  -9.3547  -9.3060  -9.3031  -9.2906  -9.2863
    -9.2804  -9.2631  -9.2484  -9.2408  -9.2251  -9.1943  -9.1763  -9.1755
    -9.1607  -9.1499  -9.1428  -9.1074  -9.0925  -9.0896  -9.0658  -9.0566
    -9.0370  -9.0208  -8.9957  -8.9813  -8.9758  -8.9623  -8.9582  -8.9480
    -8.9382  -8.9217  -8.9147  -8.9073  -8.9015  -8.8820  -8.8750  -8.8622
    -8.8553  -8.8507  -8.8374  -8.8207  -8.8002  -8.7836  -8.7821  -8.7473
    -8.7110  -8.7070  -8.6911  -8.6874  -8.6665  -8.6452  -8.6329  -8.6169
    -8.6073  -8.5857  -8.5759  -8.5434  -8.5343  -8.5080  -8.4973  -8.4735
    -8.4504  -8.4375  -8.4111  -8.3870  -8.3699  -8.3515  -8.3236  -8.3141
    -8.3063  -8.3021  -8.2889  -8.2752  -8.2540  -8.2456  -8.2350  -8.2276
    -8.2048  -8.1892  -8.1744  -8.1646  -8.1495  -8.1385  -8.1053  -8.0976
    -8.0440  -8.0351  -8.0301  -7.9944  -7.9191  -7.9131  -7.8546  -7.7772
    -7.7541  -7.4863  -7.2968  -7.0297  -7.0063  -7.0004  -6.8472  -6.7770
    -6.7209  -6.6487  -6.6184  -6.5640  -6.5534  -6.5050  -6.5000  -6.4728
    -6.4251  -6.3819  -6.3287  -6.3191  -6.3079  -6.2513  -6.2276  -6.2061
    -6.1923  -6.1782  -6.1585  -6.1424  -6.1175  -6.0877  -6.0759  -6.0542
    -6.0435  -6.0109  -5.9867  -5.9457  -5.9361  -5.9270  -5.9110  -5.8994
    -5.8701  -5.8619  -5.8423  -5.8220  -5.8106  -5.7984  -5.7844  -5.7616
    -5.7539  -5.7156  -5.6988  -5.6898  -5.6770  -5.6622  -5.6366  -5.6034
    -5.5923  -5.5810  -5.5630  -5.5518  -5.5291  -5.5055  -5.4903  -5.4668
    -5.4412  -5.4154  -5.4072  -5.3699  -5.3496  -5.3405  -5.3226  -5.2959
    -5.2813  -5.2428  -5.2185  -5.1963  -5.1566  -5.1424  -5.1331  -5.1239
    -5.1148  -5.0914  -5.0604  -5.0396  -5.0267  -5.0111  -4.9935  -4.9815
    -4.9647  -4.9502  -4.9434  -4.9229  -4.8971  -4.8715  -4.8496  -4.8410
    -4.8211  -4.7932  -4.7878  -4.7688  -4.7651  -4.7192  -4.7133  -4.6926
    -4.6729  -4.6564  -4.6426  -4.6167  -4.5675  -4.5527  -4.5374  -4.5350
    -4.5075  -4.4451  -4.4320  -4.4148  -4.4032  -4.3999  -4.3826  -4.3523
    -4.3457  -4.3304  -4.3013  -4.2705  -4.2639  -4.2438  -4.2164  -4.1980
    -4.1173  -4.1155  -4.1053  -4.0983  -4.0643  -3.9998  -3.9719  -3.9387
    -3.9258  -3.9112  -3.8787  -3.8603  -3.8579  -3.8450  -3.8101  -3.7997
    -3.7460  -3.6980  -3.6835  -3.6699  -3.6443  -3.6280  -3.6241  -3.6142
    -3.5790  -3.5619  -3.5486  -3.5395  -3.5382  -3.5301  -3.5068  -3.4989
    -3.4868  -3.4778  -3.4713  -3.4637  -3.4535  -3.4423  -3.4374  -3.4250
    -3.4205  -3.4182  -3.3995  -3.3957  -3.3933  -3.3847  -3.3715  -3.3654
    -3.3604  -3.3557  -3.3397  -3.3371  -3.3277  -3.3108  -3.3021  -3.2887
    -3.2600  -3.2500  -3.2428  -3.2374  -3.2272  -3.2206  -3.2195  -3.2004
    -3.1933  -3.1862  -3.1772  -3.1690  -3.1670  -3.1583  -3.1492  -3.1351
    -3.1183  -3.1127  -3.1103  -3.0929  -3.0790  -3.0749  -3.0668  -3.0623
    -3.0495  -3.0369  -3.0288  -3.0151  -3.0083  -2.9929  -2.9763  -2.9691
    -2.9584  -2.9207  -2.9035  -2.8841  -2.8780  -2.8646  -2.8538  -2.8407
    -2.8324  -2.8272  -2.8180  -2.8136  -2.8055  -2.7909  -2.7885  -2.7840
    -2.7758  -2.7672  -2.7520  -2.7401  -2.7257  -2.6872  -2.6689  -2.6591
    -2.6328  -2.6122  -2.6061  -2.5948  -2.5605  -2.5425  -2.5151  -2.4682
    -2.4630  -2.4406  -2.2998  -2.0047

     highest occupied level (ev):    -2.0047

!    total energy              =   -4295.37016290 Ry
     estimated scf accuracy    <          3.3E-12 Ry

     convergence has been achieved in   9 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   500.000000000000     
     zero_current :    138.01s CPU    139.61s WALL (       9 calls)
 ZERO CURRENT CALCULATED
     routine_zero :    138.01s CPU    139.61s WALL (       9 calls)
     calcolo_i    :    100.96s CPU    109.93s WALL (       9 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is     8789.6 secs

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  6.13E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is     8817.2 secs

     total energy              =   -4295.37043762 Ry
     estimated scf accuracy    <       0.00006673 Ry

     iteration #  2     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.67E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is     8832.9 secs

     total energy              =   -4295.37045178 Ry
     estimated scf accuracy    <       0.00000854 Ry

     iteration #  3     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.54E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is     8849.3 secs

     total energy              =   -4295.37045378 Ry
     estimated scf accuracy    <       0.00000127 Ry

     iteration #  4     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.27E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is     8864.3 secs

     total energy              =   -4295.37045402 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  5     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.41E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is     8880.7 secs

     total energy              =   -4295.37045402 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  6     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.75E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is     8894.8 secs

     total energy              =   -4295.37045403 Ry
     estimated scf accuracy    <          2.1E-09 Ry

     iteration #  7     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.11E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is     8911.0 secs

     total energy              =   -4295.37045403 Ry
     estimated scf accuracy    <          3.0E-10 Ry

     iteration #  8     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is     8923.4 secs

     total energy              =   -4295.37045403 Ry
     estimated scf accuracy    <          4.6E-11 Ry

     iteration #  9     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is     8934.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (124544 PWs)   bands (ev):

   -22.6196 -22.4712 -22.3460 -22.1932 -22.1780 -22.1471 -22.1049 -22.0023
   -21.9669 -21.9407 -21.8958 -21.8743 -21.8019 -21.7522 -21.7103 -21.6684
   -21.6543 -21.6125 -21.6095 -21.5420 -21.5138 -21.4954 -21.4882 -21.4718
   -21.4539 -21.4368 -21.4290 -21.4111 -21.3902 -21.3517 -21.3477 -21.3240
   -21.2959 -21.2882 -21.2585 -21.2518 -21.2417 -21.2352 -21.2228 -21.1927
   -21.1910 -21.1755 -21.1667 -21.1537 -21.1487 -21.1349 -21.1148 -21.1112
   -21.0979 -21.0884 -21.0706 -21.0435 -21.0386 -21.0272 -21.0143 -21.0132
   -21.0125 -21.0041 -20.9895 -20.9541 -20.9317 -20.9144 -20.8997 -20.8875
   -20.8831 -20.8779 -20.8670 -20.8512 -20.8325 -20.8216 -20.8163 -20.8064
   -20.7856 -20.7727 -20.7614 -20.7513 -20.7433 -20.7083 -20.7025 -20.6957
   -20.6712 -20.6654 -20.6611 -20.6434 -20.6376 -20.6194 -20.6144 -20.6011
   -20.5857 -20.5755 -20.5655 -20.5524 -20.5352 -20.5117 -20.5011 -20.4873
   -20.4589 -20.4562 -20.4247 -20.4206 -20.4024 -20.3755 -20.3643 -20.3273
   -20.3070 -20.3007 -20.2971 -20.2823 -20.2714 -20.2612 -20.2295 -20.2109
   -20.1752 -20.1351 -20.1296 -20.1214 -20.1191 -20.0195 -19.9683 -19.9648
   -19.9447 -19.9345 -19.9227 -19.8171 -19.5616 -10.6089 -10.4018 -10.3455
   -10.3133 -10.2628 -10.1213 -10.0751 -10.0356 -10.0157  -9.9099  -9.8303
    -9.8209  -9.8145  -9.7463  -9.7295  -9.7075  -9.5945  -9.5880  -9.5585
    -9.5380  -9.5091  -9.4749  -9.4620  -9.4543  -9.4506  -9.4467  -9.4403
    -9.4169  -9.3978  -9.3915  -9.3548  -9.3056  -9.3031  -9.2903  -9.2852
    -9.2804  -9.2621  -9.2490  -9.2411  -9.2255  -9.1945  -9.1766  -9.1761
    -9.1604  -9.1495  -9.1428  -9.1072  -9.0921  -9.0898  -9.0657  -9.0555
    -9.0381  -9.0207  -8.9958  -8.9825  -8.9755  -8.9628  -8.9582  -8.9477
    -8.9386  -8.9219  -8.9150  -8.9075  -8.9018  -8.8821  -8.8755  -8.8623
    -8.8554  -8.8504  -8.8378  -8.8205  -8.7987  -8.7821  -8.7810  -8.7467
    -8.7111  -8.7066  -8.6910  -8.6874  -8.6661  -8.6455  -8.6320  -8.6164
    -8.6073  -8.5838  -8.5755  -8.5440  -8.5345  -8.5088  -8.4968  -8.4742
    -8.4493  -8.4379  -8.4113  -8.3866  -8.3697  -8.3506  -8.3234  -8.3145
    -8.3073  -8.3020  -8.2888  -8.2751  -8.2543  -8.2458  -8.2353  -8.2283
    -8.2050  -8.1894  -8.1752  -8.1647  -8.1498  -8.1393  -8.1053  -8.0984
    -8.0433  -8.0348  -8.0294  -7.9952  -7.9193  -7.9138  -7.8543  -7.7768
    -7.7532  -7.4877  -7.2975  -7.0298  -7.0066  -7.0006  -6.8471  -6.7773
    -6.7208  -6.6497  -6.6193  -6.5645  -6.5532  -6.5049  -6.4996  -6.4730
    -6.4249  -6.3822  -6.3284  -6.3192  -6.3076  -6.2509  -6.2276  -6.2062
    -6.1922  -6.1784  -6.1585  -6.1421  -6.1177  -6.0878  -6.0759  -6.0543
    -6.0436  -6.0112  -5.9866  -5.9456  -5.9363  -5.9270  -5.9109  -5.8992
    -5.8703  -5.8620  -5.8422  -5.8222  -5.8106  -5.7986  -5.7845  -5.7617
    -5.7539  -5.7157  -5.6991  -5.6898  -5.6769  -5.6623  -5.6365  -5.6035
    -5.5922  -5.5811  -5.5631  -5.5523  -5.5288  -5.5055  -5.4904  -5.4668
    -5.4412  -5.4154  -5.4070  -5.3698  -5.3496  -5.3406  -5.3225  -5.2953
    -5.2812  -5.2429  -5.2185  -5.1963  -5.1565  -5.1424  -5.1333  -5.1241
    -5.1148  -5.0913  -5.0600  -5.0395  -5.0266  -5.0108  -4.9934  -4.9814
    -4.9645  -4.9501  -4.9435  -4.9228  -4.8968  -4.8712  -4.8495  -4.8408
    -4.8211  -4.7930  -4.7879  -4.7686  -4.7648  -4.7193  -4.7131  -4.6929
    -4.6730  -4.6564  -4.6425  -4.6169  -4.5675  -4.5527  -4.5375  -4.5349
    -4.5074  -4.4451  -4.4324  -4.4149  -4.4030  -4.4000  -4.3826  -4.3525
    -4.3458  -4.3306  -4.3010  -4.2708  -4.2642  -4.2440  -4.2161  -4.1978
    -4.1172  -4.1152  -4.1056  -4.0984  -4.0644  -3.9997  -3.9718  -3.9390
    -3.9258  -3.9111  -3.8789  -3.8603  -3.8578  -3.8450  -3.8098  -3.7996
    -3.7461  -3.6978  -3.6834  -3.6697  -3.6447  -3.6278  -3.6239  -3.6141
    -3.5791  -3.5620  -3.5487  -3.5396  -3.5383  -3.5300  -3.5071  -3.4986
    -3.4870  -3.4775  -3.4709  -3.4637  -3.4534  -3.4422  -3.4373  -3.4249
    -3.4205  -3.4183  -3.3994  -3.3954  -3.3932  -3.3849  -3.3714  -3.3653
    -3.3602  -3.3553  -3.3397  -3.3370  -3.3275  -3.3109  -3.3017  -3.2887
    -3.2600  -3.2502  -3.2430  -3.2373  -3.2273  -3.2210  -3.2198  -3.2000
    -3.1932  -3.1859  -3.1772  -3.1688  -3.1668  -3.1583  -3.1491  -3.1345
    -3.1184  -3.1127  -3.1105  -3.0927  -3.0789  -3.0752  -3.0670  -3.0621
    -3.0494  -3.0366  -3.0285  -3.0147  -3.0083  -2.9932  -2.9764  -2.9690
    -2.9584  -2.9208  -2.9035  -2.8840  -2.8782  -2.8647  -2.8538  -2.8407
    -2.8323  -2.8264  -2.8176  -2.8136  -2.8054  -2.7908  -2.7881  -2.7839
    -2.7758  -2.7670  -2.7516  -2.7399  -2.7255  -2.6872  -2.6687  -2.6592
    -2.6328  -2.6129  -2.6055  -2.5941  -2.5604  -2.5426  -2.5152  -2.4685
    -2.4629  -2.4405  -2.3003  -2.0047

     highest occupied level (ev):    -2.0047

!    total energy              =   -4295.37045403 Ry
     estimated scf accuracy    <          3.2E-12 Ry

     convergence has been achieved in   9 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   500.000000000000     
 check_charge   500.000000000000     
 check_charge   500.000000000000     
     hartree_curr :     50.35s CPU     53.27s WALL (       9 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      0.56s CPU      0.57s WALL (       9 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :   3672.43s CPU   3908.96s WALL (      25 calls)
     kohn-first   :      4.92s CPU      4.96s WALL (      25 calls)
     kohn-second  :      4.90s CPU      4.93s WALL (      25 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :   3819.30s CPU   4065.13s WALL (      26 calls)
     kohn-first   :      5.12s CPU      5.15s WALL (      26 calls)
     kohn-second  :      5.10s CPU      5.13s WALL (      26 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :   3965.44s CPU   4222.46s WALL (      27 calls)
     kohn-first   :      5.32s CPU      5.35s WALL (      27 calls)
     kohn-second  :      5.30s CPU      5.33s WALL (      27 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :   4148.21s CPU   4408.31s WALL (       9 calls)
 KOHN CURRENT CALCULATED
total energy current:   0.881096960965E-02  0.941962715571E-02  0.367823210042E-01
center of mass velocity of type   1:   0.225082852250E-19 -0.166095622005E-18 -0.650023754342E-19
center of mass velocity of type   2:  -0.236725068746E-19  0.640321907263E-19  0.853762543017E-20
 STEP       953296   92.0938080200000     
     charge density from previous step

     total cpu time spent up to now is     9434.3 secs

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  4.0

     total cpu time spent up to now is     9456.6 secs

     total energy              =   -4292.57602064 Ry
     estimated scf accuracy    <      11.27002030 Ry

     iteration #  2     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.13E-03,  avg # of iterations =  2.0

     total cpu time spent up to now is     9472.3 secs

     total energy              =   -4294.98132078 Ry
     estimated scf accuracy    <       1.17460713 Ry

     iteration #  3     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.17E-04,  avg # of iterations =  3.0

     total cpu time spent up to now is     9488.6 secs

     total energy              =   -4295.25141781 Ry
     estimated scf accuracy    <       0.18064540 Ry

     iteration #  4     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.81E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is     9503.9 secs

     total energy              =   -4295.28694032 Ry
     estimated scf accuracy    <       0.00680478 Ry

     iteration #  5     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.80E-07,  avg # of iterations =  4.0

     total cpu time spent up to now is     9520.3 secs

     total energy              =   -4295.28785216 Ry
     estimated scf accuracy    <       0.00165882 Ry

     iteration #  6     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.66E-07,  avg # of iterations =  4.0

     total cpu time spent up to now is     9536.7 secs

     total energy              =   -4295.28817760 Ry
     estimated scf accuracy    <       0.00016828 Ry

     iteration #  7     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.68E-08,  avg # of iterations =  4.0

     total cpu time spent up to now is     9552.1 secs

     total energy              =   -4295.28821293 Ry
     estimated scf accuracy    <       0.00001343 Ry

     iteration #  8     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.34E-09,  avg # of iterations =  4.0

     total cpu time spent up to now is     9568.9 secs

     total energy              =   -4295.28821567 Ry
     estimated scf accuracy    <       0.00000389 Ry

     iteration #  9     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.89E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is     9584.0 secs

     total energy              =   -4295.28821633 Ry
     estimated scf accuracy    <       0.00000015 Ry

     iteration # 10     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.54E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is     9601.6 secs

     total energy              =   -4295.28821638 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration # 11     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.55E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is     9617.0 secs

     total energy              =   -4295.28821638 Ry
     estimated scf accuracy    <          5.9E-09 Ry

     iteration # 12     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.92E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is     9633.9 secs

     total energy              =   -4295.28821638 Ry
     estimated scf accuracy    <          7.2E-10 Ry

     iteration # 13     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is     9648.8 secs

     total energy              =   -4295.28821638 Ry
     estimated scf accuracy    <          8.9E-11 Ry

     iteration # 14     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is     9660.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (124544 PWs)   bands (ev):

   -22.6175 -22.3684 -22.3333 -22.2778 -22.2430 -22.2198 -22.1886 -22.1678
   -22.0954 -22.0065 -21.9580 -21.9426 -21.9216 -21.8078 -21.7533 -21.7197
   -21.6431 -21.5735 -21.5561 -21.5440 -21.5387 -21.5348 -21.4949 -21.4876
   -21.4795 -21.4683 -21.4621 -21.4331 -21.4172 -21.4045 -21.4029 -21.3927
   -21.3679 -21.3329 -21.3252 -21.2952 -21.2926 -21.2690 -21.2593 -21.2524
   -21.2351 -21.2193 -21.2094 -21.2063 -21.1938 -21.1778 -21.1590 -21.1195
   -21.0960 -21.0906 -21.0774 -21.0710 -21.0669 -21.0621 -21.0291 -21.0187
   -21.0064 -20.9922 -20.9778 -20.9291 -20.9122 -20.9084 -20.8981 -20.8882
   -20.8824 -20.8467 -20.8389 -20.8113 -20.8055 -20.7981 -20.7918 -20.7871
   -20.7744 -20.7703 -20.7561 -20.7508 -20.7269 -20.7125 -20.7090 -20.7028
   -20.6868 -20.6767 -20.6713 -20.6309 -20.6283 -20.6253 -20.6140 -20.5838
   -20.5706 -20.5554 -20.5420 -20.5244 -20.5139 -20.4931 -20.4915 -20.4835
   -20.4728 -20.4617 -20.4549 -20.4474 -20.4240 -20.3859 -20.3309 -20.3267
   -20.3103 -20.2814 -20.2809 -20.2550 -20.2431 -20.2173 -20.2095 -20.1343
   -20.1161 -20.1006 -20.0425 -19.8977 -19.8349 -19.8335 -19.8161 -19.7789
   -19.7105 -19.6869 -19.5907 -19.4768 -19.4167 -10.4051 -10.2879 -10.2511
   -10.0563  -9.9841  -9.9710  -9.9041  -9.8931  -9.8688  -9.8392  -9.8126
    -9.8007  -9.7099  -9.6476  -9.6378  -9.6210  -9.6042  -9.5898  -9.5850
    -9.5463  -9.5367  -9.5012  -9.4900  -9.4868  -9.4823  -9.4726  -9.4294
    -9.3911  -9.3847  -9.3826  -9.3663  -9.3500  -9.3059  -9.2974  -9.2783
    -9.2539  -9.2432  -9.2299  -9.2217  -9.2121  -9.1838  -9.1739  -9.1660
    -9.1590  -9.1518  -9.1483  -9.1265  -9.1205  -9.1096  -9.0913  -9.0793
    -9.0757  -9.0604  -9.0498  -9.0435  -9.0223  -9.0059  -8.9929  -8.9850
    -8.9720  -8.9568  -8.9543  -8.9379  -8.9263  -8.9084  -8.8661  -8.8590
    -8.8538  -8.8296  -8.8206  -8.8121  -8.7944  -8.7903  -8.7707  -8.7566
    -8.7519  -8.7211  -8.7170  -8.6819  -8.6650  -8.6425  -8.6336  -8.6216
    -8.6103  -8.5860  -8.5828  -8.5776  -8.5723  -8.5473  -8.5269  -8.5225
    -8.5113  -8.5090  -8.4873  -8.4845  -8.4740  -8.4422  -8.3938  -8.3835
    -8.3533  -8.3464  -8.3317  -8.3276  -8.2850  -8.2736  -8.2532  -8.2348
    -8.1875  -8.1454  -8.1223  -8.1007  -8.0719  -8.0648  -8.0469  -8.0272
    -7.9884  -7.9763  -7.9270  -7.9216  -7.9011  -7.8891  -7.8773  -7.8758
    -7.8466  -7.5024  -7.1472  -7.0519  -7.0227  -7.0101  -6.9573  -6.8822
    -6.8713  -6.7712  -6.7063  -6.6554  -6.6142  -6.6070  -6.5717  -6.5518
    -6.4898  -6.4285  -6.4096  -6.3597  -6.3363  -6.2841  -6.2749  -6.2551
    -6.2232  -6.2184  -6.1990  -6.1880  -6.1824  -6.1519  -6.1494  -6.1340
    -6.0859  -6.0617  -6.0420  -6.0018  -5.9976  -5.9937  -5.9716  -5.9263
    -5.9204  -5.9032  -5.8986  -5.8675  -5.8586  -5.8344  -5.8150  -5.8063
    -5.7850  -5.7542  -5.7373  -5.7201  -5.6998  -5.6969  -5.6632  -5.6347
    -5.6136  -5.5869  -5.5640  -5.5385  -5.5137  -5.4986  -5.4744  -5.4487
    -5.4325  -5.4204  -5.3960  -5.3915  -5.3809  -5.3444  -5.3331  -5.3094
    -5.2739  -5.2650  -5.2308  -5.2114  -5.1994  -5.1839  -5.1616  -5.1367
    -5.1289  -5.0819  -5.0450  -5.0325  -5.0162  -5.0011  -4.9771  -4.9571
    -4.9494  -4.9300  -4.9077  -4.9029  -4.8614  -4.8506  -4.8272  -4.8157
    -4.7959  -4.7711  -4.7675  -4.7327  -4.7121  -4.7000  -4.6759  -4.6592
    -4.6457  -4.6379  -4.6250  -4.6108  -4.5623  -4.5236  -4.5121  -4.4753
    -4.4687  -4.4396  -4.4063  -4.3916  -4.3778  -4.3652  -4.3620  -4.3455
    -4.3351  -4.3242  -4.2794  -4.2632  -4.2459  -4.1859  -4.1719  -4.1571
    -4.1026  -4.0986  -4.0886  -4.0409  -4.0309  -4.0154  -3.9800  -3.9547
    -3.9040  -3.8871  -3.8612  -3.8208  -3.7867  -3.7790  -3.7770  -3.7585
    -3.7098  -3.7007  -3.6894  -3.6759  -3.6593  -3.6451  -3.6355  -3.6160
    -3.6121  -3.5949  -3.5599  -3.5521  -3.5487  -3.5456  -3.5339  -3.5191
    -3.5064  -3.5034  -3.4891  -3.4742  -3.4693  -3.4651  -3.4502  -3.4375
    -3.4234  -3.4116  -3.4057  -3.3902  -3.3829  -3.3717  -3.3616  -3.3502
    -3.3409  -3.3271  -3.3193  -3.3031  -3.2957  -3.2761  -3.2725  -3.2678
    -3.2580  -3.2465  -3.2412  -3.2300  -3.2250  -3.2075  -3.1975  -3.1930
    -3.1796  -3.1736  -3.1550  -3.1514  -3.1482  -3.1404  -3.1242  -3.1111
    -3.1075  -3.1033  -3.0945  -3.0691  -3.0427  -3.0354  -3.0266  -3.0196
    -3.0100  -2.9967  -2.9855  -2.9720  -2.9604  -2.9435  -2.9425  -2.9400
    -2.9277  -2.9140  -2.8999  -2.8809  -2.8768  -2.8584  -2.8439  -2.8299
    -2.8096  -2.7910  -2.7746  -2.7574  -2.7525  -2.7478  -2.7280  -2.7273
    -2.7117  -2.6861  -2.6804  -2.6734  -2.6691  -2.6428  -2.6160  -2.5913
    -2.5765  -2.5659  -2.5633  -2.5497  -2.5169  -2.4395  -2.4049  -2.3543
    -2.3474  -2.3451  -2.2009  -1.9578

     highest occupied level (ev):    -1.9578

!    total energy              =   -4295.28821638 Ry
     estimated scf accuracy    <          7.2E-12 Ry

     convergence has been achieved in  14 iterations
     charge density from previous step

     total cpu time spent up to now is     9661.2 secs

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  5.98E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is     9688.7 secs

     total energy              =   -4295.28776701 Ry
     estimated scf accuracy    <       0.00006501 Ry

     iteration #  2     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.50E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is     9704.3 secs

     total energy              =   -4295.28778074 Ry
     estimated scf accuracy    <       0.00000680 Ry

     iteration #  3     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.80E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is     9721.0 secs

     total energy              =   -4295.28778232 Ry
     estimated scf accuracy    <       0.00000103 Ry

     iteration #  4     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.03E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is     9736.6 secs

     total energy              =   -4295.28778251 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  5     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.46E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is     9752.6 secs

     total energy              =   -4295.28778252 Ry
     estimated scf accuracy    <          7.1E-09 Ry

     iteration #  6     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.09E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is     9768.8 secs

     total energy              =   -4295.28778252 Ry
     estimated scf accuracy    <          7.7E-10 Ry

     iteration #  7     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is     9783.6 secs

     total energy              =   -4295.28778252 Ry
     estimated scf accuracy    <          4.5E-11 Ry

     iteration #  8     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is     9795.4 secs

     total energy              =   -4295.28778252 Ry
     estimated scf accuracy    <          1.1E-11 Ry

     iteration #  9     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is     9806.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (124544 PWs)   bands (ev):

   -22.6155 -22.3683 -22.3323 -22.2781 -22.2432 -22.2222 -22.1872 -22.1692
   -22.0944 -22.0063 -21.9582 -21.9427 -21.9212 -21.8064 -21.7525 -21.7199
   -21.6428 -21.5738 -21.5562 -21.5437 -21.5385 -21.5339 -21.4956 -21.4877
   -21.4803 -21.4691 -21.4631 -21.4336 -21.4177 -21.4045 -21.4035 -21.3932
   -21.3690 -21.3339 -21.3254 -21.2950 -21.2925 -21.2690 -21.2590 -21.2527
   -21.2349 -21.2192 -21.2091 -21.2069 -21.1934 -21.1776 -21.1593 -21.1193
   -21.0957 -21.0911 -21.0772 -21.0709 -21.0667 -21.0620 -21.0295 -21.0175
   -21.0067 -20.9934 -20.9780 -20.9286 -20.9119 -20.9079 -20.8977 -20.8873
   -20.8820 -20.8465 -20.8391 -20.8112 -20.8052 -20.7981 -20.7919 -20.7875
   -20.7742 -20.7700 -20.7554 -20.7502 -20.7270 -20.7126 -20.7097 -20.7032
   -20.6871 -20.6763 -20.6711 -20.6310 -20.6276 -20.6249 -20.6136 -20.5835
   -20.5706 -20.5554 -20.5413 -20.5242 -20.5130 -20.4926 -20.4915 -20.4832
   -20.4725 -20.4619 -20.4547 -20.4471 -20.4240 -20.3862 -20.3310 -20.3273
   -20.3082 -20.2827 -20.2802 -20.2545 -20.2450 -20.2178 -20.2090 -20.1346
   -20.1165 -20.1020 -20.0436 -19.8978 -19.8352 -19.8335 -19.8164 -19.7784
   -19.7108 -19.6868 -19.5908 -19.4757 -19.4168 -10.4065 -10.2890 -10.2506
   -10.0560  -9.9839  -9.9713  -9.9038  -9.8918  -9.8699  -9.8391  -9.8121
    -9.7999  -9.7097  -9.6470  -9.6375  -9.6214  -9.6031  -9.5896  -9.5846
    -9.5458  -9.5380  -9.4999  -9.4910  -9.4870  -9.4815  -9.4725  -9.4289
    -9.3908  -9.3840  -9.3818  -9.3662  -9.3501  -9.3061  -9.2967  -9.2778
    -9.2539  -9.2431  -9.2300  -9.2216  -9.2116  -9.1842  -9.1738  -9.1659
    -9.1587  -9.1518  -9.1475  -9.1266  -9.1206  -9.1083  -9.0911  -9.0789
    -9.0752  -9.0601  -9.0497  -9.0432  -9.0224  -9.0064  -8.9937  -8.9862
    -8.9714  -8.9569  -8.9546  -8.9380  -8.9264  -8.9074  -8.8663  -8.8592
    -8.8535  -8.8295  -8.8206  -8.8114  -8.7946  -8.7902  -8.7712  -8.7563
    -8.7517  -8.7210  -8.7169  -8.6822  -8.6654  -8.6427  -8.6337  -8.6216
    -8.6107  -8.5863  -8.5830  -8.5783  -8.5733  -8.5474  -8.5273  -8.5225
    -8.5112  -8.5092  -8.4874  -8.4847  -8.4741  -8.4417  -8.3940  -8.3839
    -8.3522  -8.3470  -8.3320  -8.3279  -8.2849  -8.2737  -8.2518  -8.2349
    -8.1868  -8.1456  -8.1223  -8.0995  -8.0716  -8.0656  -8.0469  -8.0267
    -7.9885  -7.9764  -7.9276  -7.9223  -7.9014  -7.8893  -7.8779  -7.8755
    -7.8464  -7.5021  -7.1474  -7.0523  -7.0219  -7.0102  -6.9567  -6.8819
    -6.8722  -6.7714  -6.7058  -6.6554  -6.6146  -6.6073  -6.5716  -6.5517
    -6.4899  -6.4283  -6.4098  -6.3597  -6.3365  -6.2842  -6.2745  -6.2553
    -6.2237  -6.2186  -6.1992  -6.1882  -6.1827  -6.1521  -6.1496  -6.1341
    -6.0860  -6.0619  -6.0420  -6.0021  -5.9979  -5.9937  -5.9716  -5.9268
    -5.9205  -5.9031  -5.8988  -5.8675  -5.8584  -5.8345  -5.8151  -5.8063
    -5.7856  -5.7541  -5.7376  -5.7201  -5.6998  -5.6972  -5.6635  -5.6346
    -5.6136  -5.5869  -5.5639  -5.5387  -5.5138  -5.4986  -5.4745  -5.4486
    -5.4326  -5.4202  -5.3960  -5.3914  -5.3810  -5.3446  -5.3330  -5.3096
    -5.2738  -5.2653  -5.2309  -5.2115  -5.1994  -5.1839  -5.1614  -5.1367
    -5.1288  -5.0819  -5.0450  -5.0326  -5.0164  -5.0012  -4.9772  -4.9571
    -4.9494  -4.9301  -4.9077  -4.9027  -4.8612  -4.8506  -4.8271  -4.8156
    -4.7959  -4.7711  -4.7674  -4.7326  -4.7118  -4.7000  -4.6759  -4.6590
    -4.6456  -4.6379  -4.6248  -4.6106  -4.5621  -4.5236  -4.5124  -4.4753
    -4.4681  -4.4395  -4.4062  -4.3911  -4.3776  -4.3649  -4.3617  -4.3450
    -4.3347  -4.3239  -4.2793  -4.2633  -4.2459  -4.1857  -4.1721  -4.1572
    -4.1026  -4.0980  -4.0883  -4.0409  -4.0314  -4.0157  -3.9800  -3.9544
    -3.9040  -3.8873  -3.8610  -3.8210  -3.7867  -3.7791  -3.7770  -3.7583
    -3.7100  -3.7007  -3.6898  -3.6757  -3.6594  -3.6450  -3.6359  -3.6160
    -3.6124  -3.5950  -3.5601  -3.5519  -3.5487  -3.5456  -3.5339  -3.5192
    -3.5068  -3.5035  -3.4896  -3.4742  -3.4694  -3.4652  -3.4502  -3.4374
    -3.4236  -3.4114  -3.4056  -3.3901  -3.3829  -3.3718  -3.3617  -3.3501
    -3.3410  -3.3270  -3.3193  -3.3028  -3.2956  -3.2760  -3.2724  -3.2678
    -3.2578  -3.2463  -3.2411  -3.2301  -3.2250  -3.2072  -3.1973  -3.1930
    -3.1796  -3.1735  -3.1548  -3.1513  -3.1482  -3.1403  -3.1242  -3.1112
    -3.1073  -3.1031  -3.0945  -3.0692  -3.0426  -3.0355  -3.0267  -3.0195
    -3.0099  -2.9967  -2.9856  -2.9720  -2.9603  -2.9436  -2.9425  -2.9398
    -2.9279  -2.9143  -2.9001  -2.8811  -2.8772  -2.8585  -2.8439  -2.8299
    -2.8093  -2.7910  -2.7745  -2.7576  -2.7521  -2.7476  -2.7280  -2.7276
    -2.7117  -2.6867  -2.6803  -2.6735  -2.6690  -2.6426  -2.6158  -2.5913
    -2.5763  -2.5657  -2.5629  -2.5496  -2.5170  -2.4395  -2.4047  -2.3540
    -2.3471  -2.3449  -2.2007  -1.9578

     highest occupied level (ev):    -1.9578

!    total energy              =   -4295.28778252 Ry
     estimated scf accuracy    <          7.1E-13 Ry

     convergence has been achieved in   9 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   500.000000000000     
     zero_current :    153.31s CPU    155.08s WALL (      10 calls)
 ZERO CURRENT CALCULATED
     routine_zero :    153.31s CPU    155.08s WALL (      10 calls)
     calcolo_i    :    112.23s CPU    122.16s WALL (      10 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is     9834.6 secs

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  5.97E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is     9862.2 secs

     total energy              =   -4295.28731659 Ry
     estimated scf accuracy    <       0.00006502 Ry

     iteration #  2     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.50E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is     9877.9 secs

     total energy              =   -4295.28733032 Ry
     estimated scf accuracy    <       0.00000680 Ry

     iteration #  3     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.80E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is     9894.7 secs

     total energy              =   -4295.28733190 Ry
     estimated scf accuracy    <       0.00000102 Ry

     iteration #  4     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.02E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is     9910.4 secs

     total energy              =   -4295.28733210 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  5     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.46E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is     9926.3 secs

     total energy              =   -4295.28733210 Ry
     estimated scf accuracy    <          7.0E-09 Ry

     iteration #  6     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.04E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is     9942.7 secs

     total energy              =   -4295.28733210 Ry
     estimated scf accuracy    <          7.6E-10 Ry

     iteration #  7     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is     9957.4 secs

     total energy              =   -4295.28733210 Ry
     estimated scf accuracy    <          4.5E-11 Ry

     iteration #  8     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is     9969.2 secs

     total energy              =   -4295.28733210 Ry
     estimated scf accuracy    <          1.1E-11 Ry

     iteration #  9     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is     9980.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (124544 PWs)   bands (ev):

   -22.6135 -22.3682 -22.3313 -22.2784 -22.2435 -22.2245 -22.1858 -22.1705
   -22.0935 -22.0061 -21.9585 -21.9428 -21.9208 -21.8050 -21.7517 -21.7202
   -21.6425 -21.5741 -21.5562 -21.5434 -21.5383 -21.5331 -21.4963 -21.4878
   -21.4810 -21.4699 -21.4642 -21.4340 -21.4182 -21.4050 -21.4037 -21.3937
   -21.3701 -21.3349 -21.3256 -21.2949 -21.2924 -21.2691 -21.2587 -21.2530
   -21.2348 -21.2192 -21.2088 -21.2073 -21.1931 -21.1773 -21.1596 -21.1191
   -21.0953 -21.0917 -21.0770 -21.0708 -21.0665 -21.0620 -21.0299 -21.0163
   -21.0070 -20.9946 -20.9783 -20.9281 -20.9117 -20.9074 -20.8972 -20.8864
   -20.8815 -20.8462 -20.8392 -20.8110 -20.8049 -20.7982 -20.7920 -20.7878
   -20.7739 -20.7697 -20.7548 -20.7496 -20.7272 -20.7127 -20.7103 -20.7035
   -20.6873 -20.6760 -20.6707 -20.6312 -20.6270 -20.6245 -20.6132 -20.5831
   -20.5706 -20.5555 -20.5406 -20.5239 -20.5122 -20.4923 -20.4913 -20.4829
   -20.4723 -20.4621 -20.4545 -20.4468 -20.4241 -20.3866 -20.3312 -20.3279
   -20.3062 -20.2839 -20.2795 -20.2540 -20.2470 -20.2184 -20.2084 -20.1350
   -20.1169 -20.1035 -20.0448 -19.8979 -19.8355 -19.8337 -19.8166 -19.7778
   -19.7111 -19.6867 -19.5909 -19.4746 -19.4169 -10.4078 -10.2899 -10.2502
   -10.0557  -9.9838  -9.9716  -9.9034  -9.8905  -9.8709  -9.8390  -9.8116
    -9.7990  -9.7095  -9.6465  -9.6371  -9.6219  -9.6021  -9.5894  -9.5841
    -9.5455  -9.5390  -9.4987  -9.4925  -9.4866  -9.4807  -9.4723  -9.4285
    -9.3904  -9.3832  -9.3810  -9.3662  -9.3501  -9.3063  -9.2960  -9.2773
    -9.2539  -9.2430  -9.2302  -9.2215  -9.2110  -9.1846  -9.1737  -9.1659
    -9.1585  -9.1519  -9.1466  -9.1267  -9.1207  -9.1072  -9.0909  -9.0787
    -9.0745  -9.0599  -9.0496  -9.0429  -9.0224  -9.0070  -8.9944  -8.9874
    -8.9708  -8.9570  -8.9548  -8.9382  -8.9264  -8.9065  -8.8665  -8.8594
    -8.8532  -8.8295  -8.8206  -8.8108  -8.7948  -8.7901  -8.7717  -8.7561
    -8.7514  -8.7208  -8.7167  -8.6824  -8.6658  -8.6429  -8.6339  -8.6215
    -8.6110  -8.5865  -8.5832  -8.5791  -8.5743  -8.5476  -8.5278  -8.5225
    -8.5111  -8.5093  -8.4875  -8.4848  -8.4741  -8.4412  -8.3943  -8.3842
    -8.3511  -8.3475  -8.3324  -8.3282  -8.2848  -8.2738  -8.2504  -8.2349
    -8.1861  -8.1457  -8.1222  -8.0983  -8.0714  -8.0664  -8.0470  -8.0262
    -7.9886  -7.9765  -7.9283  -7.9231  -7.9018  -7.8895  -7.8784  -7.8750
    -7.8462  -7.5018  -7.1477  -7.0527  -7.0211  -7.0102  -6.9561  -6.8815
    -6.8731  -6.7717  -6.7053  -6.6554  -6.6151  -6.6075  -6.5715  -6.5517
    -6.4901  -6.4281  -6.4100  -6.3596  -6.3367  -6.2842  -6.2742  -6.2554
    -6.2242  -6.2187  -6.1994  -6.1884  -6.1830  -6.1523  -6.1497  -6.1342
    -6.0860  -6.0620  -6.0420  -6.0024  -5.9983  -5.9937  -5.9716  -5.9273
    -5.9205  -5.9030  -5.8991  -5.8675  -5.8582  -5.8346  -5.8154  -5.8063
    -5.7862  -5.7540  -5.7378  -5.7202  -5.6999  -5.6976  -5.6637  -5.6346
    -5.6137  -5.5869  -5.5638  -5.5388  -5.5139  -5.4987  -5.4746  -5.4485
    -5.4327  -5.4200  -5.3960  -5.3914  -5.3811  -5.3448  -5.3329  -5.3098
    -5.2737  -5.2655  -5.2310  -5.2116  -5.1994  -5.1838  -5.1612  -5.1368
    -5.1287  -5.0818  -5.0450  -5.0326  -5.0166  -5.0013  -4.9773  -4.9570
    -4.9495  -4.9301  -4.9077  -4.9026  -4.8611  -4.8505  -4.8271  -4.8154
    -4.7958  -4.7711  -4.7674  -4.7325  -4.7116  -4.6999  -4.6760  -4.6588
    -4.6456  -4.6379  -4.6247  -4.6104  -4.5620  -4.5236  -4.5127  -4.4753
    -4.4676  -4.4393  -4.4062  -4.3905  -4.3773  -4.3646  -4.3615  -4.3446
    -4.3343  -4.3235  -4.2792  -4.2633  -4.2459  -4.1855  -4.1723  -4.1573
    -4.1025  -4.0974  -4.0881  -4.0408  -4.0320  -4.0160  -3.9800  -3.9540
    -3.9039  -3.8874  -3.8609  -3.8211  -3.7866  -3.7792  -3.7769  -3.7582
    -3.7102  -3.7006  -3.6901  -3.6756  -3.6595  -3.6450  -3.6363  -3.6160
    -3.6127  -3.5950  -3.5604  -3.5517  -3.5487  -3.5455  -3.5340  -3.5194
    -3.5072  -3.5036  -3.4900  -3.4742  -3.4695  -3.4653  -3.4502  -3.4373
    -3.4238  -3.4112  -3.4055  -3.3900  -3.3829  -3.3718  -3.3618  -3.3501
    -3.3411  -3.3269  -3.3192  -3.3025  -3.2954  -3.2758  -3.2723  -3.2678
    -3.2575  -3.2462  -3.2409  -3.2303  -3.2249  -3.2070  -3.1971  -3.1931
    -3.1796  -3.1735  -3.1546  -3.1512  -3.1483  -3.1403  -3.1243  -3.1113
    -3.1072  -3.1030  -3.0945  -3.0693  -3.0426  -3.0356  -3.0268  -3.0195
    -3.0098  -2.9967  -2.9857  -2.9721  -2.9602  -2.9437  -2.9425  -2.9397
    -2.9282  -2.9146  -2.9002  -2.8813  -2.8776  -2.8587  -2.8439  -2.8299
    -2.8090  -2.7909  -2.7744  -2.7577  -2.7518  -2.7475  -2.7283  -2.7277
    -2.7117  -2.6872  -2.6802  -2.6735  -2.6689  -2.6424  -2.6157  -2.5914
    -2.5762  -2.5654  -2.5626  -2.5495  -2.5172  -2.4394  -2.4045  -2.3537
    -2.3468  -2.3447  -2.2005  -1.9578

     highest occupied level (ev):    -1.9578

!    total energy              =   -4295.28733210 Ry
     estimated scf accuracy    <          7.2E-13 Ry

     convergence has been achieved in   9 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   500.000000000000     
 check_charge   500.000000000000     
 check_charge   500.000000000000     
     hartree_curr :     55.94s CPU     59.21s WALL (      10 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      0.62s CPU      0.63s WALL (      10 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :   4117.13s CPU   4384.93s WALL (      28 calls)
     kohn-first   :      5.51s CPU      5.55s WALL (      28 calls)
     kohn-second  :      5.49s CPU      5.52s WALL (      28 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :   4263.57s CPU   4541.21s WALL (      29 calls)
     kohn-first   :      5.71s CPU      5.75s WALL (      29 calls)
     kohn-second  :      5.69s CPU      5.72s WALL (      29 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :   4412.39s CPU   4699.22s WALL (      30 calls)
     kohn-first   :      5.91s CPU      5.94s WALL (      30 calls)
     kohn-second  :      5.88s CPU      5.92s WALL (      30 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :   4615.37s CPU   4905.65s WALL (      10 calls)
 KOHN CURRENT CALCULATED
total energy current:   0.728243593222E-02  0.681754854035E-02  0.847300232828E-02
center of mass velocity of type   1:   0.189380054996E-18 -0.242546176993E-18  0.100511135746E-18
center of mass velocity of type   2:   0.349266494870E-20 -0.659725601422E-20  0.205679158090E-19
 STEP       953328   92.0969041900000     
     charge density from previous step

     total cpu time spent up to now is    10486.4 secs

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  4.0

     total cpu time spent up to now is    10508.3 secs

     total energy              =   -4292.58471336 Ry
     estimated scf accuracy    <      11.50443193 Ry

     iteration #  2     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.15E-03,  avg # of iterations =  2.0

     total cpu time spent up to now is    10523.9 secs

     total energy              =   -4295.07554987 Ry
     estimated scf accuracy    <       1.10841322 Ry

     iteration #  3     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.11E-04,  avg # of iterations =  2.0

     total cpu time spent up to now is    10539.7 secs

     total energy              =   -4295.32546256 Ry
     estimated scf accuracy    <       0.16058458 Ry

     iteration #  4     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.61E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is    10554.8 secs

     total energy              =   -4295.35702636 Ry
     estimated scf accuracy    <       0.00591259 Ry

     iteration #  5     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.91E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is    10570.3 secs

     total energy              =   -4295.35773592 Ry
     estimated scf accuracy    <       0.00094997 Ry

     iteration #  6     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.50E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is    10586.1 secs

     total energy              =   -4295.35791886 Ry
     estimated scf accuracy    <       0.00010138 Ry

     iteration #  7     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.01E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is    10601.9 secs

     total energy              =   -4295.35793895 Ry
     estimated scf accuracy    <       0.00000627 Ry

     iteration #  8     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.27E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is    10618.0 secs

     total energy              =   -4295.35794005 Ry
     estimated scf accuracy    <       0.00000091 Ry

     iteration #  9     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.06E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is    10634.0 secs

     total energy              =   -4295.35794023 Ry
     estimated scf accuracy    <       0.00000010 Ry

     iteration # 10     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.01E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is    10650.4 secs

     total energy              =   -4295.35794025 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration # 11     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.17E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is    10666.8 secs

     total energy              =   -4295.35794025 Ry
     estimated scf accuracy    <          3.3E-09 Ry

     iteration # 12     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.30E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is    10682.1 secs

     total energy              =   -4295.35794025 Ry
     estimated scf accuracy    <          1.6E-10 Ry

     iteration # 13     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is    10694.1 secs

     total energy              =   -4295.35794025 Ry
     estimated scf accuracy    <          2.8E-11 Ry

     iteration # 14     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is    10704.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (124544 PWs)   bands (ev):

   -22.0913 -22.0685 -22.0457 -22.0389 -21.9730 -21.9272 -21.8962 -21.8595
   -21.7565 -21.7063 -21.6973 -21.6747 -21.6694 -21.6542 -21.6281 -21.6262
   -21.6127 -21.5932 -21.5671 -21.5593 -21.5244 -21.5100 -21.5081 -21.4940
   -21.4685 -21.4544 -21.4331 -21.4009 -21.3881 -21.3853 -21.3714 -21.3682
   -21.3545 -21.3513 -21.3319 -21.3109 -21.2997 -21.2872 -21.2664 -21.2590
   -21.2451 -21.2415 -21.2269 -21.2182 -21.2139 -21.1963 -21.1892 -21.1834
   -21.1756 -21.1526 -21.1362 -21.1292 -21.1274 -21.1113 -21.1045 -21.0959
   -21.0760 -21.0599 -21.0328 -21.0106 -21.0006 -20.9910 -20.9639 -20.9536
   -20.9203 -20.9115 -20.9062 -20.8827 -20.8595 -20.8417 -20.8151 -20.8125
   -20.7972 -20.7858 -20.7625 -20.7445 -20.7273 -20.7219 -20.7194 -20.7080
   -20.6753 -20.6657 -20.6412 -20.6324 -20.6250 -20.6138 -20.6058 -20.5931
   -20.5855 -20.5478 -20.5407 -20.5355 -20.5312 -20.5026 -20.4894 -20.4870
   -20.4576 -20.4562 -20.4376 -20.4192 -20.3540 -20.3498 -20.3384 -20.3103
   -20.2779 -20.2445 -20.2427 -20.2180 -20.1983 -20.1844 -20.1456 -20.1081
   -20.0997 -20.0862 -20.0678 -20.0523 -20.0296 -19.9862 -19.9816 -19.9345
   -19.8742 -19.8296 -19.8009 -19.6029 -19.5733 -10.0666 -10.0374 -10.0015
    -9.9943  -9.9406  -9.8770  -9.8135  -9.8071  -9.7880  -9.7150  -9.6884
    -9.6769  -9.6598  -9.6270  -9.6219  -9.5867  -9.5136  -9.4958  -9.4639
    -9.4594  -9.4418  -9.4106  -9.4016  -9.3901  -9.3817  -9.3540  -9.3501
    -9.3454  -9.3289  -9.3214  -9.3105  -9.3037  -9.2981  -9.2881  -9.2629
    -9.2494  -9.2353  -9.2221  -9.2074  -9.2053  -9.1982  -9.1851  -9.1733
    -9.1587  -9.1518  -9.1358  -9.1085  -9.0904  -9.0574  -9.0480  -9.0341
    -9.0205  -9.0058  -9.0004  -8.9920  -8.9831  -8.9715  -8.9423  -8.9221
    -8.9071  -8.9043  -8.8864  -8.8847  -8.8654  -8.8558  -8.8281  -8.8228
    -8.8160  -8.7903  -8.7583  -8.7543  -8.7490  -8.7329  -8.7004  -8.6965
    -8.6861  -8.6774  -8.6685  -8.6533  -8.6444  -8.6352  -8.6288  -8.6057
    -8.5951  -8.5733  -8.5648  -8.5610  -8.5529  -8.5429  -8.5328  -8.5213
    -8.5104  -8.4889  -8.4825  -8.4692  -8.4442  -8.4180  -8.4055  -8.4007
    -8.3978  -8.3776  -8.3670  -8.3616  -8.3004  -8.2899  -8.2807  -8.2699
    -8.2262  -8.2123  -8.1972  -8.1802  -8.1665  -8.1136  -8.1006  -8.0740
    -8.0409  -8.0364  -7.9688  -7.9481  -7.9433  -7.8547  -7.8200  -7.7972
    -7.7811  -7.4162  -7.0936  -6.9835  -6.8814  -6.8668  -6.8067  -6.7834
    -6.7286  -6.6969  -6.6840  -6.6214  -6.5391  -6.5102  -6.4866  -6.4661
    -6.4413  -6.4357  -6.4141  -6.3728  -6.3519  -6.3458  -6.3337  -6.2935
    -6.2651  -6.2509  -6.2376  -6.1995  -6.1905  -6.1679  -6.1550  -6.1155
    -6.0864  -6.0651  -6.0507  -6.0264  -6.0211  -5.9968  -5.9840  -5.9631
    -5.9533  -5.9226  -5.9020  -5.8821  -5.8600  -5.8248  -5.8245  -5.8114
    -5.7816  -5.7667  -5.7400  -5.7173  -5.7031  -5.6771  -5.6579  -5.6334
    -5.6234  -5.6065  -5.6006  -5.5867  -5.5523  -5.5255  -5.5103  -5.4811
    -5.4764  -5.4525  -5.4269  -5.4172  -5.3905  -5.3794  -5.3430  -5.3263
    -5.3161  -5.2967  -5.2683  -5.2437  -5.2135  -5.1960  -5.1752  -5.1427
    -5.1414  -5.0959  -5.0823  -5.0681  -5.0506  -5.0366  -5.0126  -5.0019
    -4.9565  -4.9272  -4.9206  -4.9160  -4.9038  -4.8846  -4.8647  -4.8433
    -4.8001  -4.7874  -4.7678  -4.7475  -4.7364  -4.7248  -4.6918  -4.6724
    -4.6547  -4.6250  -4.6014  -4.5710  -4.5554  -4.5179  -4.4972  -4.4684
    -4.4258  -4.3989  -4.3686  -4.3413  -4.3240  -4.3065  -4.2771  -4.2558
    -4.2421  -4.2066  -4.1824  -4.1694  -4.1536  -4.1179  -4.1083  -4.0987
    -4.0890  -4.0833  -4.0384  -4.0223  -3.9874  -3.9800  -3.9670  -3.8719
    -3.8686  -3.8468  -3.8327  -3.7851  -3.7828  -3.7645  -3.7537  -3.7411
    -3.7258  -3.7128  -3.6867  -3.6841  -3.6769  -3.6639  -3.6491  -3.6389
    -3.6274  -3.6031  -3.5888  -3.5714  -3.5673  -3.5583  -3.5520  -3.5470
    -3.5351  -3.5276  -3.5162  -3.5034  -3.4914  -3.4868  -3.4735  -3.4672
    -3.4522  -3.4459  -3.4363  -3.4328  -3.4216  -3.4125  -3.4064  -3.4036
    -3.3888  -3.3744  -3.3589  -3.3582  -3.3519  -3.3397  -3.3274  -3.3099
    -3.3042  -3.2948  -3.2884  -3.2681  -3.2436  -3.2366  -3.2262  -3.2200
    -3.2032  -3.1888  -3.1584  -3.1499  -3.1356  -3.1336  -3.1202  -3.1162
    -3.1089  -3.1000  -3.0974  -3.0887  -3.0757  -3.0740  -3.0610  -3.0570
    -3.0417  -3.0230  -3.0089  -2.9912  -2.9883  -2.9691  -2.9555  -2.9362
    -2.9265  -2.9137  -2.9031  -2.8926  -2.8919  -2.8829  -2.8734  -2.8578
    -2.8465  -2.8309  -2.8261  -2.8166  -2.8094  -2.7949  -2.7935  -2.7737
    -2.7531  -2.7366  -2.7281  -2.7195  -2.6910  -2.6597  -2.6524  -2.6451
    -2.6052  -2.5870  -2.5752  -2.5374  -2.5357  -2.4784  -2.4464  -2.4383
    -2.3951  -2.3383  -2.2064  -2.0884

     highest occupied level (ev):    -2.0884

!    total energy              =   -4295.35794025 Ry
     estimated scf accuracy    <          2.4E-12 Ry

     convergence has been achieved in  14 iterations
     charge density from previous step

     total cpu time spent up to now is    10705.6 secs

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  6.59E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is    10733.1 secs

     total energy              =   -4295.35800859 Ry
     estimated scf accuracy    <       0.00007128 Ry

     iteration #  2     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.13E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is    10748.8 secs

     total energy              =   -4295.35802381 Ry
     estimated scf accuracy    <       0.00000856 Ry

     iteration #  3     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.56E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is    10765.4 secs

     total energy              =   -4295.35802581 Ry
     estimated scf accuracy    <       0.00000121 Ry

     iteration #  4     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.21E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is    10780.9 secs

     total energy              =   -4295.35802603 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  5     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.83E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is    10797.8 secs

     total energy              =   -4295.35802604 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  6     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is    10814.0 secs

     total energy              =   -4295.35802604 Ry
     estimated scf accuracy    <          1.4E-09 Ry

     iteration #  7     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.43E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is    10828.6 secs

     total energy              =   -4295.35802604 Ry
     estimated scf accuracy    <          1.4E-10 Ry

     iteration #  8     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is    10840.7 secs

     total energy              =   -4295.35802604 Ry
     estimated scf accuracy    <          3.1E-11 Ry

     iteration #  9     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is    10851.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (124544 PWs)   bands (ev):

   -22.0887 -22.0674 -22.0444 -22.0378 -21.9737 -21.9266 -21.8957 -21.8583
   -21.7557 -21.7064 -21.6972 -21.6745 -21.6700 -21.6542 -21.6279 -21.6255
   -21.6120 -21.5918 -21.5680 -21.5594 -21.5245 -21.5101 -21.5077 -21.4940
   -21.4687 -21.4544 -21.4322 -21.4017 -21.3879 -21.3856 -21.3718 -21.3678
   -21.3547 -21.3510 -21.3318 -21.3113 -21.3000 -21.2879 -21.2665 -21.2599
   -21.2448 -21.2419 -21.2272 -21.2188 -21.2143 -21.1963 -21.1895 -21.1835
   -21.1759 -21.1533 -21.1358 -21.1295 -21.1268 -21.1111 -21.1045 -21.0960
   -21.0769 -21.0608 -21.0329 -21.0115 -21.0011 -20.9915 -20.9637 -20.9539
   -20.9214 -20.9121 -20.9066 -20.8828 -20.8590 -20.8408 -20.8145 -20.8127
   -20.7974 -20.7856 -20.7620 -20.7444 -20.7270 -20.7222 -20.7193 -20.7078
   -20.6756 -20.6661 -20.6417 -20.6331 -20.6261 -20.6130 -20.6058 -20.5934
   -20.5850 -20.5481 -20.5412 -20.5352 -20.5319 -20.5034 -20.4896 -20.4872
   -20.4572 -20.4556 -20.4372 -20.4203 -20.3550 -20.3498 -20.3386 -20.3101
   -20.2772 -20.2459 -20.2436 -20.2182 -20.1994 -20.1840 -20.1453 -20.1078
   -20.1001 -20.0875 -20.0672 -20.0532 -20.0297 -19.9852 -19.9806 -19.9343
   -19.8761 -19.8290 -19.8020 -19.6023 -19.5703 -10.0647 -10.0349 -10.0002
    -9.9926  -9.9421  -9.8796  -9.8138  -9.8066  -9.7880  -9.7155  -9.6882
    -9.6767  -9.6601  -9.6270  -9.6218  -9.5856  -9.5135  -9.4963  -9.4633
    -9.4589  -9.4419  -9.4105  -9.4015  -9.3903  -9.3821  -9.3533  -9.3496
    -9.3455  -9.3293  -9.3211  -9.3105  -9.3035  -9.2979  -9.2878  -9.2640
    -9.2497  -9.2350  -9.2221  -9.2076  -9.2056  -9.1990  -9.1860  -9.1734
    -9.1591  -9.1525  -9.1361  -9.1075  -9.0899  -9.0579  -9.0482  -9.0339
    -9.0204  -9.0065  -9.0006  -8.9923  -8.9829  -8.9721  -8.9424  -8.9219
    -8.9074  -8.9041  -8.8868  -8.8848  -8.8653  -8.8552  -8.8285  -8.8228
    -8.8161  -8.7899  -8.7585  -8.7540  -8.7491  -8.7328  -8.6998  -8.6962
    -8.6863  -8.6770  -8.6686  -8.6533  -8.6439  -8.6342  -8.6282  -8.6052
    -8.5947  -8.5732  -8.5642  -8.5607  -8.5524  -8.5427  -8.5335  -8.5216
    -8.5098  -8.4886  -8.4825  -8.4696  -8.4444  -8.4179  -8.4053  -8.4005
    -8.3980  -8.3774  -8.3672  -8.3617  -8.3004  -8.2898  -8.2803  -8.2694
    -8.2263  -8.2119  -8.1980  -8.1799  -8.1662  -8.1141  -8.1007  -8.0734
    -8.0412  -8.0363  -7.9697  -7.9487  -7.9430  -7.8545  -7.8206  -7.7970
    -7.7811  -7.4156  -7.0931  -6.9828  -6.8806  -6.8664  -6.8069  -6.7834
    -6.7281  -6.6968  -6.6841  -6.6210  -6.5389  -6.5100  -6.4864  -6.4657
    -6.4412  -6.4362  -6.4148  -6.3728  -6.3518  -6.3456  -6.3335  -6.2935
    -6.2650  -6.2510  -6.2373  -6.1993  -6.1903  -6.1677  -6.1548  -6.1158
    -6.0862  -6.0650  -6.0506  -6.0266  -6.0209  -5.9964  -5.9841  -5.9627
    -5.9531  -5.9224  -5.9016  -5.8824  -5.8600  -5.8250  -5.8245  -5.8116
    -5.7818  -5.7664  -5.7400  -5.7174  -5.7030  -5.6770  -5.6581  -5.6336
    -5.6236  -5.6067  -5.6009  -5.5870  -5.5525  -5.5256  -5.5104  -5.4811
    -5.4764  -5.4524  -5.4270  -5.4172  -5.3902  -5.3796  -5.3426  -5.3266
    -5.3160  -5.2966  -5.2684  -5.2438  -5.2136  -5.1961  -5.1752  -5.1427
    -5.1413  -5.0960  -5.0823  -5.0682  -5.0507  -5.0365  -5.0129  -5.0021
    -4.9570  -4.9273  -4.9204  -4.9160  -4.9040  -4.8849  -4.8647  -4.8435
    -4.8002  -4.7875  -4.7681  -4.7475  -4.7366  -4.7247  -4.6920  -4.6726
    -4.6547  -4.6251  -4.6016  -4.5710  -4.5554  -4.5179  -4.4975  -4.4680
    -4.4262  -4.3989  -4.3688  -4.3419  -4.3243  -4.3068  -4.2771  -4.2555
    -4.2421  -4.2068  -4.1827  -4.1696  -4.1537  -4.1174  -4.1083  -4.0983
    -4.0894  -4.0830  -4.0377  -4.0224  -3.9870  -3.9798  -3.9666  -3.8716
    -3.8685  -3.8469  -3.8329  -3.7847  -3.7825  -3.7648  -3.7535  -3.7409
    -3.7261  -3.7125  -3.6867  -3.6840  -3.6768  -3.6637  -3.6490  -3.6389
    -3.6274  -3.6038  -3.5891  -3.5717  -3.5672  -3.5581  -3.5520  -3.5469
    -3.5349  -3.5275  -3.5160  -3.5035  -3.4912  -3.4868  -3.4735  -3.4675
    -3.4522  -3.4462  -3.4365  -3.4331  -3.4217  -3.4124  -3.4062  -3.4037
    -3.3890  -3.3741  -3.3588  -3.3585  -3.3521  -3.3398  -3.3275  -3.3100
    -3.3045  -3.2952  -3.2887  -3.2686  -3.2439  -3.2371  -3.2266  -3.2202
    -3.2033  -3.1893  -3.1584  -3.1501  -3.1357  -3.1339  -3.1204  -3.1163
    -3.1089  -3.1001  -3.0975  -3.0891  -3.0757  -3.0740  -3.0608  -3.0570
    -3.0417  -3.0231  -3.0086  -2.9912  -2.9882  -2.9687  -2.9555  -2.9360
    -2.9265  -2.9138  -2.9036  -2.8931  -2.8923  -2.8827  -2.8734  -2.8579
    -2.8465  -2.8311  -2.8266  -2.8164  -2.8094  -2.7951  -2.7934  -2.7739
    -2.7530  -2.7366  -2.7281  -2.7200  -2.6912  -2.6598  -2.6523  -2.6453
    -2.6058  -2.5882  -2.5757  -2.5372  -2.5359  -2.4788  -2.4464  -2.4385
    -2.3952  -2.3383  -2.2051  -2.0889

     highest occupied level (ev):    -2.0889

!    total energy              =   -4295.35802604 Ry
     estimated scf accuracy    <          2.1E-12 Ry

     convergence has been achieved in   9 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   500.000000000000     
     zero_current :    168.62s CPU    170.56s WALL (      11 calls)
 ZERO CURRENT CALCULATED
     routine_zero :    168.62s CPU    170.56s WALL (      11 calls)
     calcolo_i    :    123.47s CPU    134.35s WALL (      11 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is    10879.8 secs

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  6.59E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is    10907.4 secs

     total energy              =   -4295.35807552 Ry
     estimated scf accuracy    <       0.00007125 Ry

     iteration #  2     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.13E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is    10923.0 secs

     total energy              =   -4295.35809073 Ry
     estimated scf accuracy    <       0.00000852 Ry

     iteration #  3     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.52E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is    10939.4 secs

     total energy              =   -4295.35809272 Ry
     estimated scf accuracy    <       0.00000120 Ry

     iteration #  4     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.20E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is    10954.8 secs

     total energy              =   -4295.35809294 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  5     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.84E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is    10971.5 secs

     total energy              =   -4295.35809295 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  6     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.04E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is    10987.6 secs

     total energy              =   -4295.35809295 Ry
     estimated scf accuracy    <          1.4E-09 Ry

     iteration #  7     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.43E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is    11002.0 secs

     total energy              =   -4295.35809295 Ry
     estimated scf accuracy    <          1.4E-10 Ry

     iteration #  8     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is    11014.1 secs

     total energy              =   -4295.35809295 Ry
     estimated scf accuracy    <          3.1E-11 Ry

     iteration #  9     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is    11024.8 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (124544 PWs)   bands (ev):

   -22.0861 -22.0662 -22.0431 -22.0367 -21.9745 -21.9261 -21.8953 -21.8571
   -21.7548 -21.7065 -21.6971 -21.6744 -21.6705 -21.6541 -21.6277 -21.6248
   -21.6112 -21.5905 -21.5689 -21.5595 -21.5246 -21.5103 -21.5072 -21.4940
   -21.4689 -21.4544 -21.4313 -21.4025 -21.3878 -21.3858 -21.3723 -21.3674
   -21.3549 -21.3507 -21.3317 -21.3117 -21.3003 -21.2886 -21.2667 -21.2609
   -21.2446 -21.2423 -21.2276 -21.2193 -21.2147 -21.1964 -21.1900 -21.1835
   -21.1761 -21.1541 -21.1354 -21.1299 -21.1261 -21.1110 -21.1046 -21.0961
   -21.0778 -21.0617 -21.0331 -21.0123 -21.0015 -20.9920 -20.9635 -20.9543
   -20.9225 -20.9127 -20.9070 -20.8830 -20.8585 -20.8399 -20.8140 -20.8128
   -20.7977 -20.7854 -20.7615 -20.7443 -20.7269 -20.7226 -20.7192 -20.7076
   -20.6758 -20.6664 -20.6423 -20.6336 -20.6272 -20.6121 -20.6058 -20.5938
   -20.5844 -20.5484 -20.5417 -20.5351 -20.5325 -20.5041 -20.4899 -20.4875
   -20.4567 -20.4550 -20.4367 -20.4213 -20.3561 -20.3499 -20.3388 -20.3100
   -20.2768 -20.2474 -20.2441 -20.2184 -20.2005 -20.1836 -20.1449 -20.1074
   -20.1004 -20.0887 -20.0666 -20.0541 -20.0297 -19.9842 -19.9795 -19.9340
   -19.8780 -19.8285 -19.8031 -19.6016 -19.5673 -10.0627 -10.0325  -9.9989
    -9.9909  -9.9437  -9.8821  -9.8141  -9.8062  -9.7881  -9.7160  -9.6880
    -9.6765  -9.6604  -9.6271  -9.6217  -9.5845  -9.5134  -9.4968  -9.4628
    -9.4584  -9.4421  -9.4105  -9.4014  -9.3904  -9.3824  -9.3526  -9.3492
    -9.3456  -9.3298  -9.3209  -9.3104  -9.3033  -9.2977  -9.2876  -9.2651
    -9.2499  -9.2347  -9.2222  -9.2078  -9.2059  -9.1997  -9.1869  -9.1735
    -9.1595  -9.1531  -9.1365  -9.1066  -9.0894  -9.0584  -9.0483  -9.0336
    -9.0203  -9.0071  -9.0008  -8.9926  -8.9826  -8.9728  -8.9425  -8.9218
    -8.9077  -8.9038  -8.8873  -8.8850  -8.8651  -8.8547  -8.8289  -8.8228
    -8.8162  -8.7894  -8.7588  -8.7537  -8.7491  -8.7327  -8.6992  -8.6959
    -8.6864  -8.6766  -8.6687  -8.6533  -8.6434  -8.6334  -8.6276  -8.6045
    -8.5943  -8.5730  -8.5636  -8.5604  -8.5520  -8.5424  -8.5342  -8.5219
    -8.5092  -8.4883  -8.4824  -8.4700  -8.4446  -8.4178  -8.4052  -8.4002
    -8.3981  -8.3772  -8.3673  -8.3618  -8.3005  -8.2898  -8.2799  -8.2690
    -8.2263  -8.2116  -8.1988  -8.1797  -8.1659  -8.1146  -8.1008  -8.0728
    -8.0416  -8.0362  -7.9706  -7.9494  -7.9425  -7.8542  -7.8212  -7.7968
    -7.7810  -7.4151  -7.0926  -6.9821  -6.8799  -6.8661  -6.8072  -6.7834
    -6.7276  -6.6967  -6.6841  -6.6207  -6.5387  -6.5098  -6.4862  -6.4653
    -6.4412  -6.4367  -6.4155  -6.3728  -6.3517  -6.3454  -6.3332  -6.2935
    -6.2650  -6.2511  -6.2371  -6.1991  -6.1902  -6.1675  -6.1546  -6.1161
    -6.0860  -6.0649  -6.0506  -6.0268  -6.0206  -5.9960  -5.9843  -5.9623
    -5.9529  -5.9222  -5.9013  -5.8826  -5.8600  -5.8252  -5.8245  -5.8118
    -5.7820  -5.7661  -5.7400  -5.7175  -5.7029  -5.6769  -5.6583  -5.6339
    -5.6239  -5.6070  -5.6012  -5.5873  -5.5527  -5.5257  -5.5105  -5.4812
    -5.4763  -5.4522  -5.4271  -5.4171  -5.3898  -5.3798  -5.3422  -5.3269
    -5.3159  -5.2964  -5.2684  -5.2440  -5.2137  -5.1962  -5.1753  -5.1428
    -5.1411  -5.0960  -5.0822  -5.0683  -5.0508  -5.0365  -5.0132  -5.0022
    -4.9575  -4.9273  -4.9202  -4.9160  -4.9042  -4.8851  -4.8648  -4.8436
    -4.8002  -4.7876  -4.7683  -4.7475  -4.7368  -4.7247  -4.6921  -4.6729
    -4.6548  -4.6252  -4.6017  -4.5710  -4.5555  -4.5180  -4.4978  -4.4675
    -4.4267  -4.3990  -4.3691  -4.3424  -4.3245  -4.3070  -4.2771  -4.2551
    -4.2421  -4.2069  -4.1829  -4.1697  -4.1538  -4.1169  -4.1083  -4.0979
    -4.0898  -4.0827  -4.0370  -4.0225  -3.9867  -3.9795  -3.9663  -3.8713
    -3.8683  -3.8470  -3.8330  -3.7844  -3.7822  -3.7652  -3.7532  -3.7408
    -3.7263  -3.7123  -3.6866  -3.6839  -3.6767  -3.6636  -3.6488  -3.6389
    -3.6273  -3.6044  -3.5893  -3.5720  -3.5671  -3.5579  -3.5520  -3.5468
    -3.5347  -3.5273  -3.5158  -3.5037  -3.4910  -3.4868  -3.4734  -3.4678
    -3.4522  -3.4466  -3.4367  -3.4333  -3.4217  -3.4123  -3.4060  -3.4037
    -3.3892  -3.3739  -3.3589  -3.3585  -3.3523  -3.3398  -3.3276  -3.3101
    -3.3048  -3.2956  -3.2890  -3.2691  -3.2442  -3.2377  -3.2270  -3.2204
    -3.2034  -3.1899  -3.1584  -3.1504  -3.1359  -3.1342  -3.1206  -3.1164
    -3.1089  -3.1001  -3.0977  -3.0894  -3.0756  -3.0740  -3.0606  -3.0570
    -3.0418  -3.0233  -3.0084  -2.9912  -2.9881  -2.9684  -2.9555  -2.9359
    -2.9265  -2.9138  -2.9041  -2.8935  -2.8927  -2.8825  -2.8733  -2.8581
    -2.8464  -2.8312  -2.8271  -2.8163  -2.8094  -2.7954  -2.7933  -2.7740
    -2.7529  -2.7366  -2.7282  -2.7204  -2.6915  -2.6600  -2.6521  -2.6455
    -2.6063  -2.5895  -2.5762  -2.5371  -2.5361  -2.4791  -2.4463  -2.4386
    -2.3953  -2.3382  -2.2038  -2.0894

     highest occupied level (ev):    -2.0894

!    total energy              =   -4295.35809295 Ry
     estimated scf accuracy    <          2.1E-12 Ry

     convergence has been achieved in   9 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   500.000000000000     
 check_charge   500.000000000000     
 check_charge   500.000000000000     
     hartree_curr :     61.54s CPU     65.11s WALL (      11 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      0.68s CPU      0.69s WALL (      11 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :   4558.01s CPU   4856.07s WALL (      31 calls)
     kohn-first   :      6.10s CPU      6.14s WALL (      31 calls)
     kohn-second  :      6.08s CPU      6.11s WALL (      31 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :   4706.92s CPU   5014.81s WALL (      32 calls)
     kohn-first   :      6.30s CPU      6.34s WALL (      32 calls)
     kohn-second  :      6.27s CPU      6.31s WALL (      32 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :   4850.56s CPU   5167.96s WALL (      33 calls)
     kohn-first   :      6.50s CPU      6.54s WALL (      33 calls)
     kohn-second  :      6.47s CPU      6.51s WALL (      33 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :   5073.78s CPU   5395.00s WALL (      11 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.185350360429E-01  0.745345540528E-02 -0.360291731230E-01
center of mass velocity of type   1:  -0.178513986267E-18  0.172983933432E-18  0.108272613410E-18
center of mass velocity of type   2:   0.415239055013E-19 -0.100899209629E-19 -0.539422697633E-19
 STEP       953360   92.1000003700000     
     charge density from previous step

     total cpu time spent up to now is    11523.2 secs

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  4.0

     total cpu time spent up to now is    11545.3 secs

     total energy              =   -4292.58485091 Ry
     estimated scf accuracy    <      11.56167588 Ry

     iteration #  2     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.16E-03,  avg # of iterations =  2.0

     total cpu time spent up to now is    11560.9 secs

     total energy              =   -4295.08767823 Ry
     estimated scf accuracy    <       1.10659375 Ry

     iteration #  3     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.11E-04,  avg # of iterations =  3.0

     total cpu time spent up to now is    11577.4 secs

     total energy              =   -4295.33705576 Ry
     estimated scf accuracy    <       0.16627772 Ry

     iteration #  4     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.66E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is    11593.4 secs

     total energy              =   -4295.37002796 Ry
     estimated scf accuracy    <       0.00608353 Ry

     iteration #  5     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.08E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is    11609.2 secs

     total energy              =   -4295.37069704 Ry
     estimated scf accuracy    <       0.00094814 Ry

     iteration #  6     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.48E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is    11625.6 secs

     total energy              =   -4295.37088176 Ry
     estimated scf accuracy    <       0.00010831 Ry

     iteration #  7     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.08E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is    11641.4 secs

     total energy              =   -4295.37090349 Ry
     estimated scf accuracy    <       0.00000716 Ry

     iteration #  8     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.16E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is    11657.5 secs

     total energy              =   -4295.37090474 Ry
     estimated scf accuracy    <       0.00000115 Ry

     iteration #  9     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.15E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is    11673.5 secs

     total energy              =   -4295.37090497 Ry
     estimated scf accuracy    <       0.00000010 Ry

     iteration # 10     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.02E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is    11690.0 secs

     total energy              =   -4295.37090499 Ry
     estimated scf accuracy    <          9.7E-09 Ry

     iteration # 11     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.71E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is    11706.8 secs

     total energy              =   -4295.37090499 Ry
     estimated scf accuracy    <          2.5E-09 Ry

     iteration # 12     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.48E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is    11722.0 secs

     total energy              =   -4295.37090499 Ry
     estimated scf accuracy    <          1.1E-10 Ry

     iteration # 13     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is    11733.9 secs

     total energy              =   -4295.37090499 Ry
     estimated scf accuracy    <          2.3E-11 Ry

     iteration # 14     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is    11744.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (124544 PWs)   bands (ev):

   -22.4880 -22.3106 -22.0838 -22.0671 -22.0429 -22.0128 -21.9531 -21.9485
   -21.8563 -21.7906 -21.7812 -21.7695 -21.7513 -21.7375 -21.7182 -21.7120
   -21.7005 -21.6272 -21.6019 -21.5918 -21.5773 -21.5648 -21.5629 -21.5593
   -21.5463 -21.4856 -21.4744 -21.4562 -21.4366 -21.4001 -21.3826 -21.3762
   -21.3306 -21.3157 -21.3090 -21.2966 -21.2846 -21.2817 -21.2703 -21.2521
   -21.2441 -21.2333 -21.2060 -21.1817 -21.1763 -21.1481 -21.1330 -21.1270
   -21.1231 -21.1152 -21.0974 -21.0846 -21.0785 -21.0654 -21.0556 -21.0470
   -21.0358 -21.0192 -21.0052 -20.9901 -20.9849 -20.9795 -20.9546 -20.9451
   -20.9176 -20.9081 -20.9008 -20.8945 -20.8834 -20.8682 -20.8572 -20.8434
   -20.8235 -20.8047 -20.8020 -20.7786 -20.7596 -20.7571 -20.7425 -20.7144
   -20.7120 -20.7028 -20.6989 -20.6812 -20.6664 -20.6652 -20.6373 -20.6138
   -20.6070 -20.6023 -20.5934 -20.5698 -20.5619 -20.5320 -20.5178 -20.4878
   -20.4689 -20.4530 -20.4292 -20.4227 -20.4043 -20.3893 -20.3694 -20.3404
   -20.3315 -20.3236 -20.3178 -20.2741 -20.2472 -20.2021 -20.1886 -20.1594
   -20.1544 -20.1512 -20.1196 -20.1021 -20.0846 -20.0346 -20.0107 -19.9841
   -19.9546 -19.9462 -19.9331 -19.8032 -19.4011 -10.5091 -10.1262 -10.0823
    -9.9654  -9.9419  -9.9269  -9.8970  -9.8312  -9.7898  -9.7892  -9.7434
    -9.6694  -9.6254  -9.6184  -9.6028  -9.5938  -9.5825  -9.5527  -9.5391
    -9.5217  -9.5166  -9.5067  -9.4961  -9.4557  -9.4238  -9.3965  -9.3896
    -9.3856  -9.3572  -9.3270  -9.2750  -9.2521  -9.2479  -9.2393  -9.1986
    -9.1844  -9.1811  -9.1675  -9.1643  -9.1291  -9.1187  -9.1066  -9.0855
    -9.0718  -9.0637  -9.0605  -9.0530  -9.0429  -9.0338  -9.0056  -8.9951
    -8.9848  -8.9628  -8.9473  -8.9340  -8.9193  -8.9138  -8.8996  -8.8825
    -8.8743  -8.8596  -8.8555  -8.8493  -8.8293  -8.8137  -8.7992  -8.7840
    -8.7763  -8.7566  -8.7376  -8.7296  -8.7226  -8.7059  -8.7003  -8.6822
    -8.6718  -8.6593  -8.6456  -8.6390  -8.6275  -8.6178  -8.6099  -8.6003
    -8.5923  -8.5803  -8.5653  -8.5512  -8.5483  -8.5393  -8.5307  -8.5050
    -8.5002  -8.4728  -8.4582  -8.4569  -8.4406  -8.4337  -8.4061  -8.3866
    -8.3528  -8.3328  -8.3306  -8.3231  -8.3141  -8.3086  -8.2785  -8.2551
    -8.2481  -8.2438  -8.2264  -8.2014  -8.1871  -8.1538  -8.1458  -8.1238
    -8.1017  -8.0817  -8.0400  -8.0087  -7.9447  -7.9165  -7.8285  -7.7045
    -7.6895  -7.5624  -7.1065  -6.8714  -6.8108  -6.8054  -6.7622  -6.7530
    -6.7021  -6.6980  -6.6793  -6.6632  -6.6030  -6.5617  -6.5520  -6.5358
    -6.4897  -6.4735  -6.4150  -6.4039  -6.3710  -6.3436  -6.3220  -6.2880
    -6.2765  -6.2673  -6.2387  -6.2175  -6.1894  -6.1602  -6.1324  -6.1093
    -6.0993  -6.0631  -6.0462  -6.0452  -6.0125  -5.9889  -5.9831  -5.9482
    -5.9143  -5.8984  -5.8828  -5.8740  -5.8718  -5.8292  -5.8072  -5.8048
    -5.7848  -5.7717  -5.7627  -5.7547  -5.7331  -5.6980  -5.6945  -5.6653
    -5.6312  -5.6162  -5.6097  -5.5834  -5.5611  -5.5312  -5.5292  -5.4702
    -5.4572  -5.4346  -5.4055  -5.3855  -5.3568  -5.3336  -5.3236  -5.3106
    -5.2965  -5.2845  -5.2516  -5.2368  -5.2269  -5.2086  -5.1560  -5.1498
    -5.1304  -5.0994  -5.0854  -5.0684  -5.0559  -5.0498  -5.0222  -4.9934
    -4.9740  -4.9451  -4.9363  -4.9199  -4.8987  -4.8833  -4.8749  -4.8443
    -4.8360  -4.8206  -4.8086  -4.7869  -4.7700  -4.7483  -4.7339  -4.7081
    -4.6721  -4.6548  -4.6241  -4.6092  -4.5863  -4.5727  -4.5703  -4.5404
    -4.5094  -4.4978  -4.4667  -4.4575  -4.4107  -4.3927  -4.3601  -4.3505
    -4.3311  -4.3099  -4.3072  -4.2866  -4.2079  -4.1614  -4.1489  -4.1398
    -4.0709  -4.0509  -4.0228  -4.0176  -3.9978  -3.9679  -3.9346  -3.9189
    -3.8944  -3.8823  -3.8742  -3.8486  -3.8022  -3.7845  -3.7560  -3.7339
    -3.7270  -3.7221  -3.7039  -3.6972  -3.6589  -3.6497  -3.6382  -3.6237
    -3.6045  -3.5954  -3.5881  -3.5847  -3.5653  -3.5543  -3.5470  -3.5437
    -3.5333  -3.5276  -3.5069  -3.4975  -3.4883  -3.4774  -3.4719  -3.4444
    -3.4400  -3.4341  -3.4264  -3.4118  -3.4037  -3.4004  -3.3850  -3.3730
    -3.3686  -3.3601  -3.3497  -3.3484  -3.3418  -3.3272  -3.3219  -3.3058
    -3.2996  -3.2902  -3.2883  -3.2720  -3.2626  -3.2584  -3.2324  -3.2206
    -3.2080  -3.1939  -3.1898  -3.1832  -3.1796  -3.1750  -3.1554  -3.1519
    -3.1400  -3.1384  -3.1264  -3.1182  -3.1103  -3.1075  -3.0807  -3.0687
    -3.0635  -3.0577  -3.0452  -3.0318  -3.0242  -3.0044  -2.9845  -2.9642
    -2.9492  -2.9439  -2.9239  -2.9171  -2.9116  -2.9078  -2.8905  -2.8816
    -2.8643  -2.8545  -2.8523  -2.8432  -2.8249  -2.8150  -2.8041  -2.7916
    -2.7681  -2.7466  -2.7357  -2.7258  -2.7124  -2.7081  -2.6950  -2.6871
    -2.6852  -2.6209  -2.6042  -2.6022  -2.5781  -2.5465  -2.4626  -2.4512
    -2.3959  -2.3592  -2.3011  -2.1375

     highest occupied level (ev):    -2.1375

!    total energy              =   -4295.37090499 Ry
     estimated scf accuracy    <          2.9E-12 Ry

     convergence has been achieved in  14 iterations
     charge density from previous step

     total cpu time spent up to now is    11745.4 secs

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  6.30E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is    11772.9 secs

     total energy              =   -4295.37127965 Ry
     estimated scf accuracy    <       0.00006886 Ry

     iteration #  2     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.89E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is    11788.6 secs

     total energy              =   -4295.37129430 Ry
     estimated scf accuracy    <       0.00000864 Ry

     iteration #  3     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.64E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is    11805.0 secs

     total energy              =   -4295.37129632 Ry
     estimated scf accuracy    <       0.00000126 Ry

     iteration #  4     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.26E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is    11820.2 secs

     total energy              =   -4295.37129656 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  5     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.58E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is    11836.8 secs

     total energy              =   -4295.37129657 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  6     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.23E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is    11850.8 secs

     total energy              =   -4295.37129657 Ry
     estimated scf accuracy    <          2.2E-09 Ry

     iteration #  7     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.21E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is    11867.1 secs

     total energy              =   -4295.37129657 Ry
     estimated scf accuracy    <          3.0E-10 Ry

     iteration #  8     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is    11879.5 secs

     total energy              =   -4295.37129657 Ry
     estimated scf accuracy    <          4.5E-11 Ry

     iteration #  9     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is    11890.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (124544 PWs)   bands (ev):

   -22.4876 -22.3117 -22.0855 -22.0676 -22.0426 -22.0135 -21.9541 -21.9487
   -21.8560 -21.7911 -21.7815 -21.7697 -21.7516 -21.7377 -21.7183 -21.7122
   -21.7009 -21.6271 -21.6017 -21.5911 -21.5772 -21.5655 -21.5630 -21.5593
   -21.5456 -21.4856 -21.4746 -21.4567 -21.4362 -21.4003 -21.3826 -21.3768
   -21.3305 -21.3164 -21.3097 -21.2962 -21.2852 -21.2821 -21.2708 -21.2522
   -21.2445 -21.2334 -21.2061 -21.1823 -21.1754 -21.1484 -21.1327 -21.1268
   -21.1227 -21.1150 -21.0969 -21.0842 -21.0781 -21.0651 -21.0547 -21.0468
   -21.0356 -21.0194 -21.0050 -20.9900 -20.9848 -20.9793 -20.9546 -20.9445
   -20.9172 -20.9083 -20.9005 -20.8936 -20.8831 -20.8683 -20.8566 -20.8434
   -20.8245 -20.8044 -20.8023 -20.7788 -20.7595 -20.7577 -20.7424 -20.7145
   -20.7123 -20.7028 -20.6993 -20.6811 -20.6666 -20.6650 -20.6347 -20.6142
   -20.6070 -20.6021 -20.5939 -20.5696 -20.5620 -20.5310 -20.5164 -20.4872
   -20.4678 -20.4523 -20.4293 -20.4234 -20.4059 -20.3890 -20.3687 -20.3411
   -20.3305 -20.3229 -20.3177 -20.2735 -20.2476 -20.2018 -20.1885 -20.1597
   -20.1560 -20.1509 -20.1187 -20.1032 -20.0851 -20.0365 -20.0109 -19.9854
   -19.9542 -19.9461 -19.9343 -19.8012 -19.4033 -10.5087 -10.1271 -10.0824
    -9.9644  -9.9428  -9.9274  -9.8981  -9.8316  -9.7905  -9.7884  -9.7435
    -9.6703  -9.6252  -9.6187  -9.6022  -9.5933  -9.5824  -9.5530  -9.5390
    -9.5212  -9.5162  -9.5061  -9.4961  -9.4560  -9.4242  -9.3968  -9.3896
    -9.3859  -9.3574  -9.3263  -9.2734  -9.2526  -9.2479  -9.2393  -9.1989
    -9.1840  -9.1810  -9.1675  -9.1643  -9.1286  -9.1185  -9.1060  -9.0854
    -9.0715  -9.0634  -9.0605  -9.0532  -9.0434  -9.0332  -9.0055  -8.9945
    -8.9854  -8.9628  -8.9476  -8.9352  -8.9190  -8.9132  -8.8993  -8.8823
    -8.8747  -8.8594  -8.8556  -8.8494  -8.8297  -8.8137  -8.7991  -8.7840
    -8.7765  -8.7563  -8.7376  -8.7291  -8.7235  -8.7057  -8.6996  -8.6822
    -8.6718  -8.6596  -8.6453  -8.6393  -8.6277  -8.6178  -8.6102  -8.6005
    -8.5926  -8.5799  -8.5649  -8.5516  -8.5484  -8.5396  -8.5310  -8.5047
    -8.5003  -8.4729  -8.4582  -8.4573  -8.4403  -8.4337  -8.4055  -8.3865
    -8.3526  -8.3330  -8.3301  -8.3231  -8.3137  -8.3086  -8.2780  -8.2553
    -8.2492  -8.2441  -8.2261  -8.1996  -8.1873  -8.1540  -8.1450  -8.1246
    -8.1016  -8.0815  -8.0397  -8.0091  -7.9445  -7.9165  -7.8304  -7.7039
    -7.6883  -7.5637  -7.1064  -6.8715  -6.8109  -6.8050  -6.7624  -6.7532
    -6.7021  -6.6983  -6.6794  -6.6630  -6.6031  -6.5618  -6.5521  -6.5358
    -6.4898  -6.4737  -6.4152  -6.4039  -6.3711  -6.3438  -6.3223  -6.2880
    -6.2764  -6.2674  -6.2387  -6.2178  -6.1894  -6.1602  -6.1323  -6.1095
    -6.0992  -6.0630  -6.0461  -6.0453  -6.0125  -5.9888  -5.9830  -5.9482
    -5.9142  -5.8986  -5.8828  -5.8742  -5.8722  -5.8292  -5.8072  -5.8048
    -5.7848  -5.7719  -5.7627  -5.7547  -5.7332  -5.6982  -5.6946  -5.6654
    -5.6313  -5.6161  -5.6097  -5.5835  -5.5612  -5.5311  -5.5288  -5.4700
    -5.4572  -5.4343  -5.4051  -5.3856  -5.3567  -5.3335  -5.3237  -5.3106
    -5.2964  -5.2847  -5.2516  -5.2367  -5.2270  -5.2086  -5.1558  -5.1500
    -5.1304  -5.0993  -5.0855  -5.0683  -5.0558  -5.0500  -5.0222  -4.9937
    -4.9738  -4.9451  -4.9364  -4.9194  -4.8986  -4.8829  -4.8747  -4.8443
    -4.8361  -4.8206  -4.8088  -4.7870  -4.7701  -4.7484  -4.7340  -4.7078
    -4.6720  -4.6540  -4.6241  -4.6091  -4.5864  -4.5728  -4.5706  -4.5404
    -4.5095  -4.4976  -4.4666  -4.4575  -4.4110  -4.3931  -4.3604  -4.3509
    -4.3316  -4.3099  -4.3073  -4.2865  -4.2077  -4.1617  -4.1494  -4.1399
    -4.0710  -4.0512  -4.0234  -4.0175  -3.9981  -3.9685  -3.9347  -3.9188
    -3.8952  -3.8822  -3.8742  -3.8484  -3.8023  -3.7848  -3.7560  -3.7339
    -3.7269  -3.7220  -3.7039  -3.6971  -3.6587  -3.6495  -3.6381  -3.6236
    -3.6043  -3.5953  -3.5878  -3.5845  -3.5654  -3.5545  -3.5473  -3.5438
    -3.5334  -3.5275  -3.5070  -3.4975  -3.4883  -3.4774  -3.4720  -3.4444
    -3.4399  -3.4341  -3.4264  -3.4117  -3.4038  -3.4004  -3.3849  -3.3731
    -3.3686  -3.3601  -3.3497  -3.3483  -3.3421  -3.3272  -3.3217  -3.3060
    -3.2995  -3.2904  -3.2881  -3.2718  -3.2629  -3.2584  -3.2322  -3.2205
    -3.2080  -3.1939  -3.1898  -3.1830  -3.1800  -3.1750  -3.1553  -3.1519
    -3.1398  -3.1383  -3.1262  -3.1180  -3.1105  -3.1072  -3.0806  -3.0686
    -3.0635  -3.0575  -3.0451  -3.0317  -3.0245  -3.0047  -2.9846  -2.9645
    -2.9489  -2.9438  -2.9235  -2.9170  -2.9118  -2.9077  -2.8904  -2.8821
    -2.8641  -2.8546  -2.8523  -2.8430  -2.8248  -2.8144  -2.8043  -2.7916
    -2.7684  -2.7461  -2.7359  -2.7256  -2.7121  -2.7082  -2.6946  -2.6871
    -2.6853  -2.6209  -2.6045  -2.6026  -2.5780  -2.5461  -2.4631  -2.4516
    -2.3956  -2.3589  -2.3009  -2.1387

     highest occupied level (ev):    -2.1387

!    total energy              =   -4295.37129657 Ry
     estimated scf accuracy    <          2.8E-12 Ry

     convergence has been achieved in   9 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   500.000000000000     
     zero_current :    183.94s CPU    186.04s WALL (      12 calls)
 ZERO CURRENT CALCULATED
     routine_zero :    183.94s CPU    186.04s WALL (      12 calls)
     calcolo_i    :    134.74s CPU    146.58s WALL (      12 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is    11918.7 secs

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  6.31E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is    11946.2 secs

     total energy              =   -4295.37165369 Ry
     estimated scf accuracy    <       0.00006881 Ry

     iteration #  2     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.88E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is    11962.1 secs

     total energy              =   -4295.37166832 Ry
     estimated scf accuracy    <       0.00000860 Ry

     iteration #  3     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.60E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is    11978.7 secs

     total energy              =   -4295.37167033 Ry
     estimated scf accuracy    <       0.00000126 Ry

     iteration #  4     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.26E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is    11994.0 secs

     total energy              =   -4295.37167057 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration #  5     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.57E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is    12010.9 secs

     total energy              =   -4295.37167057 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  6     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.22E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is    12025.2 secs

     total energy              =   -4295.37167058 Ry
     estimated scf accuracy    <          2.2E-09 Ry

     iteration #  7     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.20E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is    12041.7 secs

     total energy              =   -4295.37167058 Ry
     estimated scf accuracy    <          3.0E-10 Ry

     iteration #  8     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is    12054.3 secs

     total energy              =   -4295.37167058 Ry
     estimated scf accuracy    <          4.4E-11 Ry

     iteration #  9     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is    12065.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (124544 PWs)   bands (ev):

   -22.4872 -22.3127 -22.0873 -22.0680 -22.0423 -22.0143 -21.9551 -21.9490
   -21.8556 -21.7916 -21.7818 -21.7700 -21.7518 -21.7380 -21.7184 -21.7125
   -21.7014 -21.6270 -21.6014 -21.5904 -21.5771 -21.5662 -21.5631 -21.5593
   -21.5449 -21.4857 -21.4748 -21.4572 -21.4359 -21.4005 -21.3826 -21.3775
   -21.3304 -21.3170 -21.3104 -21.2959 -21.2857 -21.2826 -21.2713 -21.2523
   -21.2449 -21.2335 -21.2062 -21.1829 -21.1745 -21.1487 -21.1323 -21.1266
   -21.1223 -21.1148 -21.0965 -21.0838 -21.0777 -21.0647 -21.0539 -21.0466
   -21.0354 -21.0195 -21.0048 -20.9898 -20.9848 -20.9791 -20.9547 -20.9440
   -20.9167 -20.9086 -20.9002 -20.8928 -20.8828 -20.8683 -20.8560 -20.8433
   -20.8255 -20.8042 -20.8024 -20.7790 -20.7594 -20.7581 -20.7424 -20.7146
   -20.7127 -20.7028 -20.6996 -20.6810 -20.6669 -20.6647 -20.6322 -20.6145
   -20.6069 -20.6019 -20.5944 -20.5693 -20.5621 -20.5301 -20.5150 -20.4866
   -20.4667 -20.4517 -20.4296 -20.4239 -20.4074 -20.3888 -20.3679 -20.3418
   -20.3295 -20.3222 -20.3176 -20.2730 -20.2479 -20.2015 -20.1884 -20.1604
   -20.1573 -20.1506 -20.1178 -20.1043 -20.0857 -20.0384 -20.0112 -19.9867
   -19.9539 -19.9460 -19.9354 -19.7992 -19.4056 -10.5082 -10.1279 -10.0826
    -9.9636  -9.9437  -9.9278  -9.8993  -9.8320  -9.7918  -9.7870  -9.7437
    -9.6711  -9.6251  -9.6191  -9.6016  -9.5929  -9.5823  -9.5533  -9.5389
    -9.5207  -9.5157  -9.5055  -9.4960  -9.4563  -9.4247  -9.3972  -9.3900
    -9.3858  -9.3575  -9.3256  -9.2718  -9.2530  -9.2480  -9.2393  -9.1992
    -9.1836  -9.1810  -9.1675  -9.1642  -9.1282  -9.1182  -9.1054  -9.0852
    -9.0712  -9.0631  -9.0604  -9.0534  -9.0438  -9.0327  -9.0055  -8.9940
    -8.9860  -8.9628  -8.9479  -8.9364  -8.9187  -8.9125  -8.8991  -8.8821
    -8.8751  -8.8593  -8.8557  -8.8494  -8.8302  -8.8137  -8.7990  -8.7841
    -8.7766  -8.7561  -8.7375  -8.7286  -8.7243  -8.7056  -8.6988  -8.6823
    -8.6718  -8.6599  -8.6451  -8.6396  -8.6278  -8.6178  -8.6105  -8.6007
    -8.5928  -8.5795  -8.5646  -8.5520  -8.5485  -8.5399  -8.5313  -8.5044
    -8.5004  -8.4729  -8.4583  -8.4576  -8.4399  -8.4337  -8.4048  -8.3864
    -8.3523  -8.3334  -8.3295  -8.3231  -8.3133  -8.3086  -8.2775  -8.2554
    -8.2505  -8.2441  -8.2257  -8.1979  -8.1873  -8.1541  -8.1443  -8.1255
    -8.1015  -8.0812  -8.0395  -8.0095  -7.9443  -7.9166  -7.8323  -7.7033
    -7.6871  -7.5651  -7.1063  -6.8716  -6.8110  -6.8047  -6.7626  -6.7535
    -6.7022  -6.6985  -6.6796  -6.6628  -6.6031  -6.5619  -6.5522  -6.5358
    -6.4900  -6.4739  -6.4154  -6.4039  -6.3712  -6.3440  -6.3227  -6.2881
    -6.2763  -6.2676  -6.2387  -6.2180  -6.1894  -6.1601  -6.1322  -6.1096
    -6.0991  -6.0628  -6.0461  -6.0453  -6.0125  -5.9887  -5.9828  -5.9483
    -5.9142  -5.8987  -5.8828  -5.8744  -5.8725  -5.8293  -5.8073  -5.8048
    -5.7848  -5.7722  -5.7626  -5.7547  -5.7333  -5.6983  -5.6947  -5.6655
    -5.6314  -5.6159  -5.6098  -5.5835  -5.5613  -5.5310  -5.5283  -5.4698
    -5.4571  -5.4341  -5.4048  -5.3858  -5.3566  -5.3335  -5.3238  -5.3106
    -5.2963  -5.2848  -5.2517  -5.2367  -5.2270  -5.2086  -5.1556  -5.1502
    -5.1304  -5.0992  -5.0855  -5.0683  -5.0557  -5.0502  -5.0223  -4.9941
    -4.9737  -4.9451  -4.9366  -4.9189  -4.8984  -4.8826  -4.8746  -4.8442
    -4.8363  -4.8206  -4.8090  -4.7872  -4.7702  -4.7484  -4.7340  -4.7076
    -4.6718  -4.6532  -4.6240  -4.6089  -4.5865  -4.5730  -4.5708  -4.5403
    -4.5095  -4.4975  -4.4665  -4.4575  -4.4114  -4.3935  -4.3606  -4.3513
    -4.3320  -4.3100  -4.3075  -4.2863  -4.2075  -4.1619  -4.1498  -4.1400
    -4.0712  -4.0514  -4.0239  -4.0174  -3.9984  -3.9690  -3.9348  -3.9188
    -3.8959  -3.8821  -3.8743  -3.8482  -3.8025  -3.7852  -3.7560  -3.7339
    -3.7268  -3.7218  -3.7038  -3.6970  -3.6586  -3.6492  -3.6380  -3.6235
    -3.6042  -3.5952  -3.5876  -3.5842  -3.5655  -3.5546  -3.5475  -3.5439
    -3.5335  -3.5274  -3.5070  -3.4974  -3.4883  -3.4774  -3.4721  -3.4443
    -3.4398  -3.4341  -3.4264  -3.4116  -3.4038  -3.4004  -3.3847  -3.3732
    -3.3686  -3.3601  -3.3498  -3.3483  -3.3423  -3.3272  -3.3214  -3.3061
    -3.2994  -3.2905  -3.2879  -3.2716  -3.2632  -3.2585  -3.2319  -3.2203
    -3.2079  -3.1939  -3.1898  -3.1828  -3.1804  -3.1750  -3.1552  -3.1518
    -3.1395  -3.1381  -3.1259  -3.1178  -3.1106  -3.1069  -3.0804  -3.0684
    -3.0635  -3.0573  -3.0451  -3.0317  -3.0247  -3.0049  -2.9848  -2.9647
    -2.9488  -2.9436  -2.9231  -2.9168  -2.9121  -2.9076  -2.8904  -2.8825
    -2.8640  -2.8547  -2.8522  -2.8427  -2.8247  -2.8138  -2.8045  -2.7916
    -2.7687  -2.7456  -2.7361  -2.7254  -2.7118  -2.7084  -2.6943  -2.6871
    -2.6854  -2.6209  -2.6049  -2.6029  -2.5780  -2.5456  -2.4636  -2.4521
    -2.3953  -2.3586  -2.3007  -2.1399

     highest occupied level (ev):    -2.1399

!    total energy              =   -4295.37167058 Ry
     estimated scf accuracy    <          2.8E-12 Ry

     convergence has been achieved in   9 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   500.000000000000     
 check_charge   500.000000000000     
 check_charge   500.000000000000     
     hartree_curr :     67.13s CPU     71.10s WALL (      12 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      0.74s CPU      0.75s WALL (      12 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :   4998.79s CPU   5326.57s WALL (      34 calls)
     kohn-first   :      6.69s CPU      6.73s WALL (      34 calls)
     kohn-second  :      6.66s CPU      6.70s WALL (      34 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :   5146.23s CPU   5485.90s WALL (      35 calls)
     kohn-first   :      6.89s CPU      6.93s WALL (      35 calls)
     kohn-second  :      6.86s CPU      6.90s WALL (      35 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :   5291.38s CPU   5640.39s WALL (      36 calls)
     kohn-first   :      7.08s CPU      7.12s WALL (      36 calls)
     kohn-second  :      7.05s CPU      7.09s WALL (      36 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :   5534.98s CPU   5888.09s WALL (      12 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.820480871192E-02  0.572669825144E-03 -0.154038897441E-02
center of mass velocity of type   1:  -0.176961690734E-18 -0.780028505211E-19  0.622858582519E-19
center of mass velocity of type   2:   0.178513986267E-19  0.477330876323E-19 -0.378372036110E-19
 STEP       953392   92.1030965400000     
     charge density from previous step

     total cpu time spent up to now is    12567.4 secs

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  4.0

     total cpu time spent up to now is    12589.4 secs

     total energy              =   -4292.52115088 Ry
     estimated scf accuracy    <      11.64350256 Ry

     iteration #  2     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.16E-03,  avg # of iterations =  2.0

     total cpu time spent up to now is    12604.9 secs

     total energy              =   -4295.01340818 Ry
     estimated scf accuracy    <       1.30014809 Ry

     iteration #  3     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.30E-04,  avg # of iterations =  3.0

     total cpu time spent up to now is    12621.2 secs

     total energy              =   -4295.31195724 Ry
     estimated scf accuracy    <       0.20054591 Ry

     iteration #  4     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.01E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is    12636.5 secs

     total energy              =   -4295.35133601 Ry
     estimated scf accuracy    <       0.00755795 Ry

     iteration #  5     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.56E-07,  avg # of iterations =  4.0

     total cpu time spent up to now is    12653.3 secs

     total energy              =   -4295.35238541 Ry
     estimated scf accuracy    <       0.00273935 Ry

     iteration #  6     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.74E-07,  avg # of iterations =  4.0

     total cpu time spent up to now is    12668.8 secs

     total energy              =   -4295.35291444 Ry
     estimated scf accuracy    <       0.00030974 Ry

     iteration #  7     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.10E-08,  avg # of iterations =  4.0

     total cpu time spent up to now is    12684.5 secs

     total energy              =   -4295.35298538 Ry
     estimated scf accuracy    <       0.00005528 Ry

     iteration #  8     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.53E-09,  avg # of iterations =  4.0

     total cpu time spent up to now is    12699.3 secs

     total energy              =   -4295.35299569 Ry
     estimated scf accuracy    <       0.00000740 Ry

     iteration #  9     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.40E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is    12715.0 secs

     total energy              =   -4295.35299715 Ry
     estimated scf accuracy    <       0.00000080 Ry

     iteration # 10     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.97E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is    12730.8 secs

     total energy              =   -4295.35299732 Ry
     estimated scf accuracy    <       0.00000009 Ry

     iteration # 11     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.40E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is    12746.8 secs

     total energy              =   -4295.35299733 Ry
     estimated scf accuracy    <          8.6E-09 Ry

     iteration # 12     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.60E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is    12763.6 secs

     total energy              =   -4295.35299734 Ry
     estimated scf accuracy    <          1.9E-09 Ry

     iteration # 13     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.91E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is    12778.5 secs

     total energy              =   -4295.35299734 Ry
     estimated scf accuracy    <          1.3E-10 Ry

     iteration # 14     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is    12790.3 secs

     total energy              =   -4295.35299734 Ry
     estimated scf accuracy    <          2.6E-11 Ry

     iteration # 15     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is    12801.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (124544 PWs)   bands (ev):

   -22.4759 -22.2462 -22.2288 -22.2042 -22.1614 -22.0092 -22.0063 -21.9239
   -21.9083 -21.8918 -21.7973 -21.7759 -21.7613 -21.7365 -21.7115 -21.6683
   -21.6325 -21.6224 -21.5993 -21.5680 -21.5640 -21.5569 -21.5497 -21.5244
   -21.5178 -21.4916 -21.4866 -21.4701 -21.4572 -21.4276 -21.4088 -21.3985
   -21.3749 -21.3555 -21.3296 -21.3157 -21.3111 -21.2846 -21.2711 -21.2539
   -21.2399 -21.2316 -21.2289 -21.2022 -21.1881 -21.1866 -21.1694 -21.1572
   -21.1352 -21.1317 -21.1145 -21.0991 -21.0778 -21.0737 -21.0614 -21.0320
   -21.0211 -21.0130 -21.0012 -20.9927 -20.9778 -20.9613 -20.9458 -20.9442
   -20.9331 -20.9236 -20.9146 -20.8858 -20.8761 -20.8534 -20.8208 -20.8147
   -20.8111 -20.7951 -20.7909 -20.7835 -20.7718 -20.7519 -20.7366 -20.7130
   -20.7033 -20.7026 -20.6620 -20.6603 -20.6498 -20.6378 -20.6268 -20.6192
   -20.6076 -20.5935 -20.5838 -20.5792 -20.5627 -20.5106 -20.4946 -20.4884
   -20.4806 -20.4720 -20.4678 -20.4517 -20.3687 -20.3576 -20.3321 -20.3185
   -20.2987 -20.2965 -20.2841 -20.2425 -20.2191 -20.2068 -20.2018 -20.1633
   -20.1604 -20.0950 -20.0759 -20.0198 -20.0151 -20.0038 -19.9978 -19.9587
   -19.8062 -19.7446 -19.5919 -19.4880 -19.3303 -10.5803 -10.1959 -10.1599
   -10.1169 -10.0354 -10.0027  -9.9031  -9.8938  -9.8395  -9.7894  -9.7329
    -9.6616  -9.6521  -9.6471  -9.6267  -9.6194  -9.5759  -9.5425  -9.5256
    -9.4944  -9.4836  -9.4571  -9.4492  -9.4120  -9.3833  -9.3629  -9.3555
    -9.3426  -9.3315  -9.3196  -9.3128  -9.3046  -9.2914  -9.2859  -9.2619
    -9.2511  -9.2458  -9.2333  -9.2096  -9.2018  -9.1959  -9.1916  -9.1772
    -9.1489  -9.1386  -9.1334  -9.1240  -9.0991  -9.0855  -9.0570  -9.0008
    -8.9992  -8.9912  -8.9709  -8.9654  -8.9482  -8.9473  -8.9350  -8.9095
    -8.8888  -8.8776  -8.8756  -8.8540  -8.8296  -8.8088  -8.7794  -8.7708
    -8.7406  -8.7283  -8.7088  -8.6974  -8.6758  -8.6713  -8.6693  -8.6619
    -8.6507  -8.6455  -8.6329  -8.6260  -8.6133  -8.6081  -8.5901  -8.5650
    -8.5536  -8.5451  -8.5428  -8.5176  -8.4866  -8.4786  -8.4591  -8.4443
    -8.4294  -8.4198  -8.4064  -8.3975  -8.3892  -8.3791  -8.3632  -8.3592
    -8.3219  -8.2962  -8.2862  -8.2739  -8.2703  -8.2460  -8.2189  -8.2176
    -8.1750  -8.1732  -8.1291  -8.1171  -8.0965  -8.0778  -8.0709  -8.0671
    -8.0153  -7.9954  -7.9568  -7.9543  -7.8984  -7.8408  -7.8299  -7.6975
    -7.5545  -7.4649  -7.0228  -6.9824  -6.8366  -6.7992  -6.7639  -6.7344
    -6.7216  -6.7001  -6.6644  -6.6216  -6.5933  -6.5654  -6.5214  -6.5024
    -6.4679  -6.4533  -6.4368  -6.3988  -6.3769  -6.3500  -6.3147  -6.2990
    -6.2772  -6.2555  -6.2439  -6.2186  -6.2013  -6.1868  -6.1601  -6.1386
    -6.1108  -6.0999  -6.0654  -6.0430  -6.0163  -5.9784  -5.9665  -5.9631
    -5.9228  -5.9093  -5.8726  -5.8666  -5.8368  -5.8189  -5.8108  -5.8080
    -5.7753  -5.7650  -5.7455  -5.7057  -5.6995  -5.6626  -5.6573  -5.6450
    -5.6375  -5.6226  -5.5938  -5.5826  -5.5529  -5.5125  -5.4893  -5.4685
    -5.4416  -5.4281  -5.4135  -5.3880  -5.3685  -5.3517  -5.3200  -5.3010
    -5.2621  -5.2555  -5.2486  -5.2398  -5.2243  -5.2029  -5.1977  -5.1842
    -5.1629  -5.1472  -5.1102  -5.0830  -5.0698  -5.0462  -5.0246  -5.0108
    -4.9939  -4.9601  -4.9487  -4.9316  -4.9180  -4.8982  -4.8863  -4.8580
    -4.8430  -4.8369  -4.8162  -4.7818  -4.7573  -4.7212  -4.7142  -4.7041
    -4.6585  -4.6400  -4.6237  -4.6204  -4.5910  -4.5769  -4.5680  -4.5362
    -4.5173  -4.5011  -4.4862  -4.4728  -4.4468  -4.4180  -4.3832  -4.3673
    -4.3438  -4.3343  -4.3060  -4.2880  -4.2574  -4.2371  -4.2044  -4.1653
    -4.0643  -4.0125  -3.9896  -3.9764  -3.9470  -3.9453  -3.9334  -3.9237
    -3.8531  -3.8410  -3.8210  -3.7997  -3.7950  -3.7920  -3.7869  -3.7702
    -3.7519  -3.7320  -3.7214  -3.7067  -3.6895  -3.6616  -3.6185  -3.6071
    -3.6053  -3.5953  -3.5823  -3.5752  -3.5672  -3.5634  -3.5526  -3.5516
    -3.5115  -3.4979  -3.4939  -3.4884  -3.4839  -3.4702  -3.4654  -3.4561
    -3.4483  -3.4424  -3.4337  -3.4258  -3.4170  -3.4081  -3.3989  -3.3929
    -3.3748  -3.3643  -3.3594  -3.3469  -3.3399  -3.3368  -3.3238  -3.3137
    -3.3094  -3.2957  -3.2706  -3.2475  -3.2408  -3.2231  -3.2083  -3.2023
    -3.1900  -3.1828  -3.1692  -3.1645  -3.1489  -3.1155  -3.1125  -3.1055
    -3.0967  -3.0864  -3.0803  -3.0751  -3.0649  -3.0534  -3.0513  -3.0364
    -3.0316  -3.0211  -2.9904  -2.9815  -2.9767  -2.9680  -2.9606  -2.9478
    -2.9470  -2.9363  -2.9306  -2.9046  -2.9037  -2.8997  -2.8751  -2.8585
    -2.8576  -2.8413  -2.8344  -2.8193  -2.8166  -2.8072  -2.7938  -2.7735
    -2.7545  -2.7393  -2.6999  -2.6868  -2.6783  -2.6686  -2.6454  -2.6209
    -2.5910  -2.5815  -2.5563  -2.5424  -2.5283  -2.5197  -2.4933  -2.4411
    -2.3835  -2.3524  -2.3279  -2.2960

     highest occupied level (ev):    -2.2960

!    total energy              =   -4295.35299734 Ry
     estimated scf accuracy    <          3.6E-12 Ry

     convergence has been achieved in  15 iterations
     charge density from previous step

     total cpu time spent up to now is    12801.8 secs

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  6.10E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is    12829.5 secs

     total energy              =   -4295.35270785 Ry
     estimated scf accuracy    <       0.00006622 Ry

     iteration #  2     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.62E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is    12845.3 secs

     total energy              =   -4295.35272176 Ry
     estimated scf accuracy    <       0.00000723 Ry

     iteration #  3     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.23E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is    12861.9 secs

     total energy              =   -4295.35272345 Ry
     estimated scf accuracy    <       0.00000111 Ry

     iteration #  4     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.11E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is    12877.5 secs

     total energy              =   -4295.35272366 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  5     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.53E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is    12894.2 secs

     total energy              =   -4295.35272367 Ry
     estimated scf accuracy    <          9.5E-09 Ry

     iteration #  6     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.47E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is    12910.5 secs

     total energy              =   -4295.35272367 Ry
     estimated scf accuracy    <          1.1E-09 Ry

     iteration #  7     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.11E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is    12926.5 secs

     total energy              =   -4295.35272367 Ry
     estimated scf accuracy    <          1.1E-10 Ry

     iteration #  8     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is    12938.6 secs

     total energy              =   -4295.35272367 Ry
     estimated scf accuracy    <          2.6E-11 Ry

     iteration #  9     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is    12949.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (124544 PWs)   bands (ev):

   -22.4755 -22.2455 -22.2288 -22.2050 -22.1642 -22.0095 -22.0073 -21.9231
   -21.9085 -21.8918 -21.7957 -21.7760 -21.7607 -21.7366 -21.7115 -21.6671
   -21.6324 -21.6226 -21.5998 -21.5666 -21.5643 -21.5573 -21.5502 -21.5240
   -21.5171 -21.4923 -21.4875 -21.4696 -21.4564 -21.4270 -21.4091 -21.3978
   -21.3744 -21.3554 -21.3303 -21.3171 -21.3107 -21.2839 -21.2713 -21.2544
   -21.2403 -21.2321 -21.2278 -21.2025 -21.1883 -21.1867 -21.1687 -21.1574
   -21.1344 -21.1315 -21.1137 -21.0991 -21.0783 -21.0724 -21.0622 -21.0315
   -21.0213 -21.0125 -21.0010 -20.9924 -20.9776 -20.9612 -20.9458 -20.9431
   -20.9333 -20.9232 -20.9138 -20.8856 -20.8764 -20.8532 -20.8205 -20.8143
   -20.8109 -20.7948 -20.7912 -20.7837 -20.7718 -20.7517 -20.7366 -20.7130
   -20.7033 -20.7028 -20.6627 -20.6608 -20.6493 -20.6378 -20.6278 -20.6198
   -20.6070 -20.5933 -20.5840 -20.5796 -20.5627 -20.5100 -20.4944 -20.4884
   -20.4807 -20.4724 -20.4672 -20.4529 -20.3680 -20.3566 -20.3337 -20.3178
   -20.2987 -20.2960 -20.2834 -20.2411 -20.2186 -20.2063 -20.2018 -20.1636
   -20.1599 -20.0934 -20.0757 -20.0206 -20.0149 -20.0044 -19.9992 -19.9583
   -19.8056 -19.7447 -19.5910 -19.4878 -19.3299 -10.5812 -10.1945 -10.1593
   -10.1189 -10.0358 -10.0029  -9.9020  -9.8937  -9.8392  -9.7901  -9.7333
    -9.6616  -9.6510  -9.6471  -9.6275  -9.6196  -9.5765  -9.5430  -9.5256
    -9.4945  -9.4835  -9.4576  -9.4490  -9.4123  -9.3837  -9.3628  -9.3559
    -9.3428  -9.3314  -9.3196  -9.3125  -9.3050  -9.2919  -9.2862  -9.2615
    -9.2511  -9.2459  -9.2334  -9.2096  -9.2019  -9.1956  -9.1909  -9.1773
    -9.1488  -9.1387  -9.1331  -9.1241  -9.0993  -9.0854  -9.0575  -9.0010
    -8.9991  -8.9912  -8.9715  -8.9652  -8.9476  -8.9468  -8.9350  -8.9091
    -8.8890  -8.8774  -8.8744  -8.8550  -8.8298  -8.8089  -8.7813  -8.7709
    -8.7400  -8.7273  -8.7086  -8.6973  -8.6754  -8.6712  -8.6690  -8.6617
    -8.6507  -8.6462  -8.6342  -8.6259  -8.6129  -8.6083  -8.5900  -8.5650
    -8.5534  -8.5451  -8.5430  -8.5172  -8.4859  -8.4784  -8.4584  -8.4438
    -8.4283  -8.4193  -8.4057  -8.3963  -8.3890  -8.3785  -8.3632  -8.3587
    -8.3222  -8.2955  -8.2869  -8.2739  -8.2703  -8.2459  -8.2180  -8.2169
    -8.1751  -8.1733  -8.1286  -8.1166  -8.0966  -8.0768  -8.0704  -8.0672
    -8.0160  -7.9955  -7.9563  -7.9544  -7.8971  -7.8421  -7.8299  -7.6961
    -7.5558  -7.4650  -7.0236  -6.9828  -6.8368  -6.7989  -6.7637  -6.7346
    -6.7218  -6.6997  -6.6649  -6.6216  -6.5933  -6.5651  -6.5217  -6.5023
    -6.4681  -6.4530  -6.4367  -6.3988  -6.3767  -6.3495  -6.3149  -6.2987
    -6.2770  -6.2554  -6.2434  -6.2186  -6.2010  -6.1868  -6.1605  -6.1386
    -6.1107  -6.0998  -6.0649  -6.0429  -6.0163  -5.9784  -5.9665  -5.9629
    -5.9229  -5.9092  -5.8726  -5.8666  -5.8367  -5.8187  -5.8106  -5.8080
    -5.7753  -5.7653  -5.7452  -5.7054  -5.6993  -5.6624  -5.6574  -5.6449
    -5.6374  -5.6225  -5.5936  -5.5823  -5.5528  -5.5127  -5.4896  -5.4685
    -5.4418  -5.4281  -5.4136  -5.3880  -5.3684  -5.3517  -5.3200  -5.3011
    -5.2621  -5.2555  -5.2485  -5.2400  -5.2245  -5.2030  -5.1971  -5.1842
    -5.1631  -5.1471  -5.1101  -5.0829  -5.0697  -5.0462  -5.0249  -5.0112
    -4.9940  -4.9604  -4.9488  -4.9319  -4.9180  -4.8984  -4.8863  -4.8582
    -4.8431  -4.8369  -4.8162  -4.7818  -4.7572  -4.7213  -4.7142  -4.7039
    -4.6584  -4.6401  -4.6238  -4.6205  -4.5909  -4.5769  -4.5680  -4.5363
    -4.5172  -4.5011  -4.4862  -4.4728  -4.4471  -4.4179  -4.3833  -4.3672
    -4.3438  -4.3344  -4.3060  -4.2881  -4.2575  -4.2370  -4.2042  -4.1652
    -4.0644  -4.0129  -3.9898  -3.9758  -3.9470  -3.9449  -3.9326  -3.9233
    -3.8528  -3.8416  -3.8210  -3.7995  -3.7953  -3.7918  -3.7872  -3.7703
    -3.7516  -3.7323  -3.7215  -3.7066  -3.6898  -3.6617  -3.6183  -3.6069
    -3.6053  -3.5948  -3.5822  -3.5749  -3.5672  -3.5634  -3.5527  -3.5515
    -3.5113  -3.4979  -3.4939  -3.4882  -3.4841  -3.4704  -3.4653  -3.4561
    -3.4482  -3.4423  -3.4338  -3.4256  -3.4168  -3.4082  -3.3992  -3.3928
    -3.3745  -3.3643  -3.3594  -3.3470  -3.3400  -3.3370  -3.3237  -3.3136
    -3.3092  -3.2953  -3.2706  -3.2475  -3.2407  -3.2229  -3.2081  -3.2021
    -3.1900  -3.1827  -3.1696  -3.1646  -3.1485  -3.1158  -3.1125  -3.1054
    -3.0964  -3.0864  -3.0805  -3.0748  -3.0648  -3.0534  -3.0512  -3.0362
    -3.0315  -3.0210  -2.9902  -2.9814  -2.9766  -2.9679  -2.9606  -2.9477
    -2.9469  -2.9363  -2.9305  -2.9045  -2.9035  -2.8993  -2.8752  -2.8585
    -2.8576  -2.8412  -2.8345  -2.8188  -2.8166  -2.8074  -2.7941  -2.7738
    -2.7542  -2.7393  -2.6998  -2.6869  -2.6783  -2.6686  -2.6455  -2.6210
    -2.5909  -2.5813  -2.5562  -2.5425  -2.5281  -2.5196  -2.4929  -2.4411
    -2.3832  -2.3527  -2.3281  -2.2961

     highest occupied level (ev):    -2.2961

!    total energy              =   -4295.35272367 Ry
     estimated scf accuracy    <          1.6E-12 Ry

     convergence has been achieved in   9 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   500.000000000000     
     zero_current :    199.24s CPU    201.51s WALL (      13 calls)
 ZERO CURRENT CALCULATED
     routine_zero :    199.24s CPU    201.51s WALL (      13 calls)
     calcolo_i    :    146.11s CPU    158.82s WALL (      13 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is    12977.8 secs

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  6.11E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is    13005.2 secs

     total energy              =   -4295.35241718 Ry
     estimated scf accuracy    <       0.00006620 Ry

     iteration #  2     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.62E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is    13020.9 secs

     total energy              =   -4295.35243108 Ry
     estimated scf accuracy    <       0.00000721 Ry

     iteration #  3     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.21E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is    13037.4 secs

     total energy              =   -4295.35243277 Ry
     estimated scf accuracy    <       0.00000110 Ry

     iteration #  4     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.10E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is    13052.9 secs

     total energy              =   -4295.35243298 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  5     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.53E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is    13069.4 secs

     total energy              =   -4295.35243298 Ry
     estimated scf accuracy    <          9.5E-09 Ry

     iteration #  6     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.47E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is    13085.6 secs

     total energy              =   -4295.35243298 Ry
     estimated scf accuracy    <          1.1E-09 Ry

     iteration #  7     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.11E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is    13101.6 secs

     total energy              =   -4295.35243298 Ry
     estimated scf accuracy    <          1.1E-10 Ry

     iteration #  8     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is    13113.6 secs

     total energy              =   -4295.35243298 Ry
     estimated scf accuracy    <          2.6E-11 Ry

     iteration #  9     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is    13124.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (124544 PWs)   bands (ev):

   -22.4751 -22.2449 -22.2288 -22.2059 -22.1670 -22.0098 -22.0083 -21.9223
   -21.9088 -21.8918 -21.7942 -21.7761 -21.7600 -21.7367 -21.7116 -21.6659
   -21.6322 -21.6227 -21.6004 -21.5653 -21.5645 -21.5575 -21.5507 -21.5237
   -21.5164 -21.4930 -21.4884 -21.4690 -21.4556 -21.4264 -21.4094 -21.3972
   -21.3739 -21.3553 -21.3310 -21.3185 -21.3104 -21.2833 -21.2715 -21.2549
   -21.2407 -21.2326 -21.2266 -21.2027 -21.1884 -21.1868 -21.1680 -21.1575
   -21.1338 -21.1311 -21.1131 -21.0991 -21.0788 -21.0710 -21.0631 -21.0311
   -21.0215 -21.0121 -21.0009 -20.9921 -20.9774 -20.9611 -20.9458 -20.9421
   -20.9335 -20.9228 -20.9130 -20.8854 -20.8767 -20.8530 -20.8202 -20.8139
   -20.8108 -20.7945 -20.7915 -20.7839 -20.7718 -20.7515 -20.7366 -20.7130
   -20.7035 -20.7028 -20.6635 -20.6613 -20.6489 -20.6377 -20.6288 -20.6204
   -20.6065 -20.5930 -20.5844 -20.5799 -20.5627 -20.5095 -20.4942 -20.4882
   -20.4809 -20.4728 -20.4666 -20.4542 -20.3673 -20.3556 -20.3353 -20.3171
   -20.2987 -20.2956 -20.2828 -20.2398 -20.2182 -20.2059 -20.2017 -20.1640
   -20.1595 -20.0919 -20.0754 -20.0214 -20.0146 -20.0052 -20.0005 -19.9579
   -19.8049 -19.7448 -19.5901 -19.4877 -19.3295 -10.5821 -10.1932 -10.1587
   -10.1209 -10.0361 -10.0030  -9.9010  -9.8936  -9.8388  -9.7907  -9.7336
    -9.6616  -9.6508  -9.6463  -9.6283  -9.6197  -9.5772  -9.5435  -9.5255
    -9.4945  -9.4833  -9.4581  -9.4489  -9.4127  -9.3842  -9.3626  -9.3564
    -9.3429  -9.3313  -9.3196  -9.3123  -9.3053  -9.2923  -9.2864  -9.2611
    -9.2512  -9.2460  -9.2335  -9.2096  -9.2020  -9.1953  -9.1902  -9.1774
    -9.1487  -9.1388  -9.1328  -9.1242  -9.0995  -9.0853  -9.0579  -9.0015
    -8.9987  -8.9912  -8.9721  -8.9650  -8.9477  -8.9458  -8.9349  -8.9088
    -8.8892  -8.8773  -8.8730  -8.8560  -8.8299  -8.8091  -8.7834  -8.7707
    -8.7394  -8.7264  -8.7083  -8.6971  -8.6751  -8.6712  -8.6686  -8.6616
    -8.6508  -8.6468  -8.6355  -8.6258  -8.6125  -8.6084  -8.5900  -8.5650
    -8.5532  -8.5450  -8.5431  -8.5168  -8.4852  -8.4782  -8.4576  -8.4433
    -8.4272  -8.4187  -8.4051  -8.3952  -8.3888  -8.3780  -8.3633  -8.3582
    -8.3225  -8.2947  -8.2876  -8.2739  -8.2703  -8.2458  -8.2171  -8.2163
    -8.1752  -8.1734  -8.1282  -8.1160  -8.0968  -8.0758  -8.0699  -8.0672
    -8.0168  -7.9955  -7.9557  -7.9545  -7.8958  -7.8434  -7.8300  -7.6946
    -7.5570  -7.4652  -7.0244  -6.9833  -6.8370  -6.7986  -6.7635  -6.7347
    -6.7221  -6.6992  -6.6653  -6.6216  -6.5933  -6.5649  -6.5219  -6.5022
    -6.4683  -6.4526  -6.4366  -6.3987  -6.3764  -6.3491  -6.3152  -6.2984
    -6.2769  -6.2554  -6.2429  -6.2186  -6.2007  -6.1869  -6.1609  -6.1386
    -6.1107  -6.0997  -6.0644  -6.0427  -6.0162  -5.9783  -5.9665  -5.9628
    -5.9229  -5.9091  -5.8726  -5.8667  -5.8366  -5.8185  -5.8104  -5.8081
    -5.7753  -5.7657  -5.7449  -5.7051  -5.6990  -5.6622  -5.6574  -5.6448
    -5.6372  -5.6224  -5.5933  -5.5820  -5.5528  -5.5129  -5.4898  -5.4686
    -5.4420  -5.4281  -5.4136  -5.3881  -5.3683  -5.3517  -5.3199  -5.3012
    -5.2621  -5.2556  -5.2484  -5.2401  -5.2247  -5.2031  -5.1966  -5.1842
    -5.1633  -5.1470  -5.1099  -5.0827  -5.0695  -5.0462  -5.0251  -5.0116
    -4.9941  -4.9606  -4.9489  -4.9323  -4.9180  -4.8986  -4.8864  -4.8585
    -4.8433  -4.8370  -4.8162  -4.7817  -4.7572  -4.7215  -4.7143  -4.7037
    -4.6583  -4.6401  -4.6240  -4.6206  -4.5909  -4.5769  -4.5680  -4.5363
    -4.5170  -4.5011  -4.4863  -4.4728  -4.4473  -4.4177  -4.3833  -4.3672
    -4.3438  -4.3345  -4.3060  -4.2881  -4.2576  -4.2368  -4.2040  -4.1652
    -4.0645  -4.0132  -3.9901  -3.9751  -3.9471  -3.9446  -3.9318  -3.9230
    -3.8525  -3.8421  -3.8209  -3.7993  -3.7956  -3.7918  -3.7872  -3.7703
    -3.7514  -3.7326  -3.7216  -3.7064  -3.6902  -3.6617  -3.6181  -3.6067
    -3.6054  -3.5943  -3.5820  -3.5747  -3.5672  -3.5634  -3.5529  -3.5514
    -3.5111  -3.4978  -3.4939  -3.4879  -3.4843  -3.4706  -3.4652  -3.4560
    -3.4482  -3.4422  -3.4338  -3.4255  -3.4166  -3.4084  -3.3994  -3.3927
    -3.3742  -3.3644  -3.3594  -3.3471  -3.3400  -3.3372  -3.3237  -3.3135
    -3.3090  -3.2950  -3.2707  -3.2474  -3.2405  -3.2228  -3.2079  -3.2020
    -3.1901  -3.1825  -3.1700  -3.1647  -3.1480  -3.1160  -3.1124  -3.1053
    -3.0960  -3.0865  -3.0806  -3.0745  -3.0647  -3.0533  -3.0510  -3.0359
    -3.0315  -3.0209  -2.9901  -2.9814  -2.9765  -2.9679  -2.9606  -2.9475
    -2.9468  -2.9363  -2.9303  -2.9046  -2.9032  -2.8990  -2.8753  -2.8586
    -2.8576  -2.8411  -2.8346  -2.8183  -2.8165  -2.8075  -2.7944  -2.7742
    -2.7539  -2.7393  -2.6998  -2.6869  -2.6784  -2.6686  -2.6456  -2.6211
    -2.5908  -2.5812  -2.5561  -2.5425  -2.5280  -2.5194  -2.4925  -2.4411
    -2.3828  -2.3529  -2.3284  -2.2962

     highest occupied level (ev):    -2.2962

!    total energy              =   -4295.35243298 Ry
     estimated scf accuracy    <          1.5E-12 Ry

     convergence has been achieved in   9 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   500.000000000000     
 check_charge   500.000000000000     
 check_charge   500.000000000000     
     hartree_curr :     72.72s CPU     77.05s WALL (      13 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      0.81s CPU      0.82s WALL (      13 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :   5442.40s CPU   5800.82s WALL (      37 calls)
     kohn-first   :      7.28s CPU      7.32s WALL (      37 calls)
     kohn-second  :      7.25s CPU      7.29s WALL (      37 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :   5589.34s CPU   5956.26s WALL (      38 calls)
     kohn-first   :      7.47s CPU      7.52s WALL (      38 calls)
     kohn-second  :      7.45s CPU      7.49s WALL (      38 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :   5739.86s CPU   6114.33s WALL (      39 calls)
     kohn-first   :      7.67s CPU      7.72s WALL (      39 calls)
     kohn-second  :      7.64s CPU      7.68s WALL (      39 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :   6003.61s CPU   6382.57s WALL (      13 calls)
 KOHN CURRENT CALCULATED
total energy current:   0.927571796887E-02 -0.100502005774E-01  0.120375252495E-01
center of mass velocity of type   1:   0.124183642621E-18  0.231292034381E-18  0.125347864270E-18
center of mass velocity of type   2:   0.360908711366E-19 -0.144557521488E-19  0.395835360853E-19
 STEP       953424   92.1061927100000     
     charge density from previous step

     total cpu time spent up to now is    13627.8 secs

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  4.0

     total cpu time spent up to now is    13649.8 secs

     total energy              =   -4292.60075568 Ry
     estimated scf accuracy    <      11.35787329 Ry

     iteration #  2     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.14E-03,  avg # of iterations =  2.0

     total cpu time spent up to now is    13665.5 secs

     total energy              =   -4295.03446356 Ry
     estimated scf accuracy    <       1.11115120 Ry

     iteration #  3     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.11E-04,  avg # of iterations =  3.0

     total cpu time spent up to now is    13682.1 secs

     total energy              =   -4295.28865520 Ry
     estimated scf accuracy    <       0.17052803 Ry

     iteration #  4     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.71E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is    13697.6 secs

     total energy              =   -4295.32228267 Ry
     estimated scf accuracy    <       0.00599287 Ry

     iteration #  5     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.99E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is    13713.5 secs

     total energy              =   -4295.32303803 Ry
     estimated scf accuracy    <       0.00124783 Ry

     iteration #  6     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.25E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is    13729.9 secs

     total energy              =   -4295.32327919 Ry
     estimated scf accuracy    <       0.00013068 Ry

     iteration #  7     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.31E-08,  avg # of iterations =  4.0

     total cpu time spent up to now is    13745.9 secs

     total energy              =   -4295.32330566 Ry
     estimated scf accuracy    <       0.00000840 Ry

     iteration #  8     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.40E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is    13762.4 secs

     total energy              =   -4295.32330711 Ry
     estimated scf accuracy    <       0.00000195 Ry

     iteration #  9     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.95E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is    13777.8 secs

     total energy              =   -4295.32330747 Ry
     estimated scf accuracy    <       0.00000010 Ry

     iteration # 10     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.94E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is    13794.9 secs

     total energy              =   -4295.32330749 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration # 11     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.85E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is    13810.9 secs

     total energy              =   -4295.32330750 Ry
     estimated scf accuracy    <          4.0E-09 Ry

     iteration # 12     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.01E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is    13826.5 secs

     total energy              =   -4295.32330750 Ry
     estimated scf accuracy    <          1.6E-10 Ry

     iteration # 13     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is    13838.6 secs

     total energy              =   -4295.32330750 Ry
     estimated scf accuracy    <          4.0E-11 Ry

     iteration # 14     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is    13849.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (124544 PWs)   bands (ev):

   -22.3496 -22.2664 -22.1823 -22.0678 -22.0543 -22.0349 -21.9756 -21.9200
   -21.9024 -21.8276 -21.7951 -21.7790 -21.7207 -21.6890 -21.6351 -21.6217
   -21.6131 -21.5891 -21.5786 -21.5307 -21.5212 -21.5107 -21.4926 -21.4886
   -21.4742 -21.4590 -21.4449 -21.4166 -21.3980 -21.3921 -21.3552 -21.3405
   -21.3307 -21.3172 -21.3094 -21.2995 -21.2839 -21.2732 -21.2370 -21.2018
   -21.1818 -21.1805 -21.1693 -21.1607 -21.1539 -21.1502 -21.1421 -21.1311
   -21.1234 -21.1206 -21.0673 -21.0569 -21.0518 -21.0455 -21.0393 -21.0187
   -20.9957 -20.9585 -20.9526 -20.9325 -20.9261 -20.8969 -20.8901 -20.8795
   -20.8726 -20.8716 -20.8555 -20.8506 -20.8426 -20.8377 -20.8173 -20.8092
   -20.8044 -20.7596 -20.7525 -20.7358 -20.7326 -20.7210 -20.7087 -20.6963
   -20.6935 -20.6726 -20.6683 -20.6631 -20.6370 -20.6298 -20.6058 -20.5885
   -20.5841 -20.5677 -20.5372 -20.5135 -20.4981 -20.4840 -20.4518 -20.4426
   -20.4127 -20.4075 -20.4028 -20.3804 -20.3560 -20.3340 -20.3273 -20.3195
   -20.3045 -20.3000 -20.2398 -20.2229 -20.1841 -20.1787 -20.1049 -20.0996
   -20.0949 -20.0916 -20.0353 -20.0263 -19.9832 -19.9656 -19.8939 -19.8867
   -19.8163 -19.7663 -19.7616 -19.7341 -19.2562 -10.6090 -10.0802  -9.9603
    -9.8981  -9.8619  -9.8481  -9.8110  -9.8051  -9.7878  -9.7721  -9.6513
    -9.6268  -9.6203  -9.6154  -9.5852  -9.5831  -9.5422  -9.5184  -9.5108
    -9.5054  -9.4469  -9.4062  -9.3984  -9.3869  -9.3717  -9.3621  -9.3368
    -9.3249  -9.2996  -9.2928  -9.2867  -9.2670  -9.2437  -9.2325  -9.2188
    -9.2096  -9.1993  -9.1842  -9.1629  -9.1565  -9.1417  -9.1364  -9.1271
    -9.1147  -9.0972  -9.0930  -9.0822  -9.0566  -9.0471  -9.0458  -9.0353
    -9.0239  -9.0054  -8.9909  -8.9807  -8.9660  -8.9399  -8.9274  -8.9023
    -8.8841  -8.8767  -8.8576  -8.8560  -8.8520  -8.8337  -8.8247  -8.8122
    -8.7976  -8.7846  -8.7818  -8.7589  -8.7317  -8.7240  -8.6919  -8.6565
    -8.6459  -8.6369  -8.6085  -8.5949  -8.5856  -8.5831  -8.5731  -8.5530
    -8.5474  -8.5435  -8.5330  -8.5248  -8.5220  -8.4959  -8.4936  -8.4747
    -8.4669  -8.4525  -8.4295  -8.3991  -8.3950  -8.3826  -8.3744  -8.3435
    -8.3045  -8.2888  -8.2667  -8.2363  -8.2094  -8.1983  -8.1788  -8.1577
    -8.1510  -8.1318  -8.1075  -8.0933  -8.0765  -8.0153  -8.0024  -7.9896
    -7.9632  -7.9345  -7.9121  -7.8686  -7.7707  -7.7294  -7.7210  -7.6933
    -7.5939  -7.5703  -7.1431  -7.0609  -6.9968  -6.8317  -6.7901  -6.7181
    -6.7043  -6.6861  -6.6480  -6.6210  -6.5575  -6.5479  -6.5271  -6.4710
    -6.4399  -6.4235  -6.3793  -6.3711  -6.3448  -6.3383  -6.3067  -6.2990
    -6.2450  -6.2371  -6.2269  -6.2050  -6.1753  -6.1484  -6.1022  -6.0691
    -6.0329  -6.0236  -6.0015  -5.9744  -5.9640  -5.9411  -5.8927  -5.8847
    -5.8768  -5.8537  -5.8474  -5.8164  -5.7880  -5.7613  -5.7484  -5.7249
    -5.7222  -5.6842  -5.6748  -5.6699  -5.6521  -5.6238  -5.6207  -5.6068
    -5.6015  -5.5740  -5.5594  -5.5482  -5.5125  -5.5010  -5.4868  -5.4591
    -5.4440  -5.4244  -5.3984  -5.3848  -5.3743  -5.3641  -5.3472  -5.3401
    -5.3088  -5.3044  -5.2878  -5.2790  -5.2655  -5.2353  -5.2191  -5.1940
    -5.1896  -5.1414  -5.1380  -5.1246  -5.1082  -5.0835  -5.0697  -5.0624
    -5.0296  -5.0253  -4.9995  -4.9828  -4.9640  -4.9488  -4.9241  -4.8947
    -4.8708  -4.8327  -4.8190  -4.8007  -4.7856  -4.7648  -4.7083  -4.6947
    -4.6716  -4.6532  -4.6155  -4.6024  -4.5854  -4.5698  -4.5653  -4.5329
    -4.5162  -4.4882  -4.4705  -4.4513  -4.4330  -4.4153  -4.4055  -4.3898
    -4.3770  -4.3201  -4.2941  -4.2637  -4.2264  -4.1990  -4.1660  -4.1502
    -4.1144  -4.0194  -3.9908  -3.9625  -3.9242  -3.9140  -3.8981  -3.8387
    -3.8336  -3.8141  -3.7695  -3.7592  -3.7341  -3.7223  -3.7044  -3.6956
    -3.6789  -3.6687  -3.6532  -3.6340  -3.6289  -3.6165  -3.6131  -3.5988
    -3.5913  -3.5801  -3.5682  -3.5556  -3.5516  -3.5455  -3.5357  -3.5182
    -3.5136  -3.5060  -3.4997  -3.4915  -3.4845  -3.4822  -3.4656  -3.4584
    -3.4537  -3.4433  -3.4397  -3.4340  -3.4192  -3.4186  -3.4032  -3.3899
    -3.3862  -3.3781  -3.3672  -3.3578  -3.3477  -3.3419  -3.3139  -3.3070
    -3.3011  -3.2977  -3.2901  -3.2833  -3.2708  -3.2574  -3.2363  -3.2244
    -3.2097  -3.1904  -3.1773  -3.1742  -3.1500  -3.1457  -3.1356  -3.1166
    -3.1104  -3.0862  -3.0841  -3.0691  -3.0555  -3.0414  -3.0280  -3.0211
    -3.0108  -3.0096  -3.0001  -2.9842  -2.9559  -2.9474  -2.9324  -2.9291
    -2.9101  -2.9035  -2.8992  -2.8946  -2.8854  -2.8809  -2.8597  -2.8382
    -2.8315  -2.8270  -2.8207  -2.8082  -2.8006  -2.7991  -2.7819  -2.7795
    -2.7307  -2.7115  -2.7084  -2.6991  -2.6876  -2.6829  -2.6760  -2.6641
    -2.6357  -2.6139  -2.5741  -2.5720  -2.5695  -2.5013  -2.4381  -2.4126
    -2.3274  -2.2592  -2.2035  -2.1450

     highest occupied level (ev):    -2.1450

!    total energy              =   -4295.32330750 Ry
     estimated scf accuracy    <          2.9E-12 Ry

     convergence has been achieved in  14 iterations
     charge density from previous step

     total cpu time spent up to now is    13850.1 secs

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  6.27E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is    13877.8 secs

     total energy              =   -4295.32336673 Ry
     estimated scf accuracy    <       0.00006854 Ry

     iteration #  2     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.85E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is    13893.5 secs

     total energy              =   -4295.32338123 Ry
     estimated scf accuracy    <       0.00000843 Ry

     iteration #  3     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.43E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is    13909.9 secs

     total energy              =   -4295.32338324 Ry
     estimated scf accuracy    <       0.00000123 Ry

     iteration #  4     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.23E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is    13925.2 secs

     total energy              =   -4295.32338347 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  5     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.18E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is    13941.5 secs

     total energy              =   -4295.32338347 Ry
     estimated scf accuracy    <          8.4E-09 Ry

     iteration #  6     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.45E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is    13957.4 secs

     total energy              =   -4295.32338347 Ry
     estimated scf accuracy    <          9.8E-10 Ry

     iteration #  7     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is    13973.3 secs

     total energy              =   -4295.32338347 Ry
     estimated scf accuracy    <          5.4E-11 Ry

     iteration #  8     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is    13985.0 secs

     total energy              =   -4295.32338347 Ry
     estimated scf accuracy    <          1.4E-11 Ry

     iteration #  9     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is    13995.8 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (124544 PWs)   bands (ev):

   -22.3469 -22.2657 -22.1813 -22.0665 -22.0538 -22.0344 -21.9754 -21.9198
   -21.9026 -21.8262 -21.7971 -21.7793 -21.7212 -21.6883 -21.6342 -21.6212
   -21.6144 -21.5895 -21.5791 -21.5305 -21.5213 -21.5107 -21.4924 -21.4884
   -21.4744 -21.4586 -21.4448 -21.4166 -21.3978 -21.3924 -21.3561 -21.3405
   -21.3314 -21.3175 -21.3099 -21.2987 -21.2833 -21.2732 -21.2371 -21.2019
   -21.1824 -21.1807 -21.1697 -21.1611 -21.1537 -21.1498 -21.1419 -21.1318
   -21.1240 -21.1211 -21.0672 -21.0563 -21.0518 -21.0457 -21.0389 -21.0196
   -20.9963 -20.9587 -20.9526 -20.9320 -20.9250 -20.8967 -20.8904 -20.8795
   -20.8729 -20.8717 -20.8555 -20.8509 -20.8428 -20.8375 -20.8172 -20.8086
   -20.8026 -20.7601 -20.7527 -20.7362 -20.7330 -20.7214 -20.7089 -20.6964
   -20.6937 -20.6730 -20.6684 -20.6631 -20.6367 -20.6300 -20.6055 -20.5883
   -20.5851 -20.5682 -20.5366 -20.5125 -20.4980 -20.4827 -20.4521 -20.4424
   -20.4145 -20.4079 -20.4024 -20.3808 -20.3549 -20.3343 -20.3275 -20.3192
   -20.3049 -20.2999 -20.2415 -20.2236 -20.1840 -20.1794 -20.1053 -20.0998
   -20.0961 -20.0921 -20.0348 -20.0247 -19.9846 -19.9667 -19.8920 -19.8857
   -19.8149 -19.7676 -19.7610 -19.7338 -19.2539 -10.6084 -10.0783  -9.9616
    -9.8962  -9.8616  -9.8480  -9.8113  -9.8051  -9.7887  -9.7720  -9.6514
    -9.6266  -9.6209  -9.6153  -9.5858  -9.5830  -9.5416  -9.5184  -9.5104
    -9.5055  -9.4469  -9.4066  -9.3977  -9.3870  -9.3716  -9.3618  -9.3368
    -9.3249  -9.2997  -9.2929  -9.2868  -9.2675  -9.2432  -9.2321  -9.2190
    -9.2096  -9.1994  -9.1838  -9.1632  -9.1566  -9.1419  -9.1367  -9.1270
    -9.1145  -9.0974  -9.0930  -9.0819  -9.0568  -9.0469  -9.0459  -9.0351
    -9.0237  -9.0050  -8.9907  -8.9805  -8.9652  -8.9395  -8.9269  -8.9035
    -8.8836  -8.8763  -8.8577  -8.8561  -8.8518  -8.8338  -8.8252  -8.8129
    -8.7978  -8.7851  -8.7820  -8.7593  -8.7323  -8.7248  -8.6929  -8.6563
    -8.6439  -8.6368  -8.6089  -8.5944  -8.5859  -8.5835  -8.5737  -8.5540
    -8.5478  -8.5449  -8.5334  -8.5250  -8.5224  -8.4955  -8.4937  -8.4745
    -8.4673  -8.4530  -8.4295  -8.3993  -8.3950  -8.3829  -8.3736  -8.3444
    -8.3049  -8.2883  -8.2667  -8.2368  -8.2098  -8.1985  -8.1792  -8.1576
    -8.1512  -8.1314  -8.1076  -8.0941  -8.0765  -8.0151  -8.0012  -7.9896
    -7.9626  -7.9345  -7.9120  -7.8688  -7.7701  -7.7299  -7.7209  -7.6921
    -7.5945  -7.5700  -7.1434  -7.0602  -6.9964  -6.8319  -6.7903  -6.7181
    -6.7044  -6.6859  -6.6479  -6.6208  -6.5575  -6.5475  -6.5271  -6.4710
    -6.4398  -6.4236  -6.3791  -6.3709  -6.3444  -6.3380  -6.3065  -6.2990
    -6.2444  -6.2371  -6.2269  -6.2052  -6.1751  -6.1484  -6.1020  -6.0694
    -6.0327  -6.0238  -6.0015  -5.9744  -5.9641  -5.9408  -5.8926  -5.8846
    -5.8768  -5.8535  -5.8474  -5.8163  -5.7880  -5.7610  -5.7485  -5.7250
    -5.7221  -5.6843  -5.6748  -5.6699  -5.6521  -5.6238  -5.6208  -5.6069
    -5.6015  -5.5740  -5.5594  -5.5478  -5.5124  -5.5010  -5.4870  -5.4592
    -5.4440  -5.4246  -5.3981  -5.3850  -5.3743  -5.3640  -5.3472  -5.3400
    -5.3087  -5.3043  -5.2877  -5.2789  -5.2656  -5.2352  -5.2186  -5.1939
    -5.1895  -5.1415  -5.1383  -5.1248  -5.1082  -5.0836  -5.0698  -5.0626
    -5.0300  -5.0253  -4.9996  -4.9828  -4.9640  -4.9488  -4.9241  -4.8948
    -4.8707  -4.8328  -4.8190  -4.8009  -4.7853  -4.7648  -4.7085  -4.6944
    -4.6718  -4.6536  -4.6158  -4.6025  -4.5855  -4.5700  -4.5655  -4.5332
    -4.5162  -4.4880  -4.4705  -4.4515  -4.4332  -4.4153  -4.4058  -4.3897
    -4.3769  -4.3203  -4.2939  -4.2633  -4.2262  -4.1991  -4.1662  -4.1505
    -4.1142  -4.0194  -3.9899  -3.9623  -3.9240  -3.9137  -3.8980  -3.8387
    -3.8336  -3.8143  -3.7689  -3.7593  -3.7343  -3.7224  -3.7048  -3.6957
    -3.6789  -3.6691  -3.6531  -3.6341  -3.6289  -3.6165  -3.6134  -3.5988
    -3.5911  -3.5803  -3.5685  -3.5556  -3.5518  -3.5457  -3.5354  -3.5181
    -3.5134  -3.5062  -3.4997  -3.4914  -3.4845  -3.4819  -3.4654  -3.4583
    -3.4537  -3.4433  -3.4395  -3.4342  -3.4190  -3.4185  -3.4030  -3.3898
    -3.3860  -3.3782  -3.3671  -3.3578  -3.3477  -3.3420  -3.3140  -3.3073
    -3.3011  -3.2978  -3.2902  -3.2829  -3.2708  -3.2574  -3.2366  -3.2246
    -3.2096  -3.1905  -3.1776  -3.1742  -3.1503  -3.1461  -3.1358  -3.1168
    -3.1103  -3.0862  -3.0843  -3.0690  -3.0555  -3.0418  -3.0284  -3.0212
    -3.0109  -3.0097  -3.0004  -2.9845  -2.9556  -2.9474  -2.9327  -2.9293
    -2.9104  -2.9040  -2.8994  -2.8948  -2.8856  -2.8813  -2.8597  -2.8384
    -2.8314  -2.8272  -2.8206  -2.8081  -2.8004  -2.7989  -2.7817  -2.7797
    -2.7310  -2.7114  -2.7081  -2.6982  -2.6875  -2.6829  -2.6764  -2.6640
    -2.6352  -2.6132  -2.5742  -2.5718  -2.5699  -2.5022  -2.4378  -2.4120
    -2.3272  -2.2585  -2.2030  -2.1445

     highest occupied level (ev):    -2.1445

!    total energy              =   -4295.32338347 Ry
     estimated scf accuracy    <          8.8E-13 Ry

     convergence has been achieved in   9 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   500.000000000000     
     zero_current :    214.59s CPU    217.02s WALL (      14 calls)
 ZERO CURRENT CALCULATED
     routine_zero :    214.59s CPU    217.02s WALL (      14 calls)
     calcolo_i    :    157.33s CPU    171.00s WALL (      14 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is    14024.1 secs

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  6.26E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is    14051.8 secs

     total energy              =   -4295.32342572 Ry
     estimated scf accuracy    <       0.00006856 Ry

     iteration #  2     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.86E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is    14067.4 secs

     total energy              =   -4295.32344023 Ry
     estimated scf accuracy    <       0.00000845 Ry

     iteration #  3     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.45E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is    14083.7 secs

     total energy              =   -4295.32344225 Ry
     estimated scf accuracy    <       0.00000123 Ry

     iteration #  4     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.23E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is    14098.9 secs

     total energy              =   -4295.32344247 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  5     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.19E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is    14115.1 secs

     total energy              =   -4295.32344248 Ry
     estimated scf accuracy    <          8.5E-09 Ry

     iteration #  6     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.50E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is    14130.9 secs

     total energy              =   -4295.32344248 Ry
     estimated scf accuracy    <          9.9E-10 Ry

     iteration #  7     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is    14146.7 secs

     total energy              =   -4295.32344248 Ry
     estimated scf accuracy    <          5.4E-11 Ry

     iteration #  8     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is    14158.4 secs

     total energy              =   -4295.32344248 Ry
     estimated scf accuracy    <          1.4E-11 Ry

     iteration #  9     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is    14169.1 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (124544 PWs)   bands (ev):

   -22.3441 -22.2650 -22.1803 -22.0652 -22.0533 -22.0339 -21.9752 -21.9196
   -21.9028 -21.8247 -21.7990 -21.7796 -21.7217 -21.6877 -21.6334 -21.6207
   -21.6157 -21.5899 -21.5796 -21.5303 -21.5215 -21.5107 -21.4922 -21.4882
   -21.4745 -21.4582 -21.4446 -21.4166 -21.3978 -21.3924 -21.3570 -21.3406
   -21.3322 -21.3177 -21.3104 -21.2979 -21.2828 -21.2731 -21.2372 -21.2021
   -21.1829 -21.1809 -21.1701 -21.1615 -21.1536 -21.1494 -21.1417 -21.1324
   -21.1247 -21.1217 -21.0671 -21.0558 -21.0518 -21.0458 -21.0385 -21.0205
   -20.9970 -20.9591 -20.9525 -20.9315 -20.9239 -20.8965 -20.8906 -20.8795
   -20.8734 -20.8717 -20.8554 -20.8512 -20.8430 -20.8373 -20.8171 -20.8081
   -20.8007 -20.7608 -20.7528 -20.7367 -20.7333 -20.7218 -20.7092 -20.6964
   -20.6938 -20.6733 -20.6684 -20.6630 -20.6364 -20.6302 -20.6052 -20.5884
   -20.5858 -20.5688 -20.5359 -20.5116 -20.4978 -20.4815 -20.4525 -20.4421
   -20.4165 -20.4085 -20.4018 -20.3811 -20.3538 -20.3346 -20.3278 -20.3189
   -20.3053 -20.2998 -20.2431 -20.2243 -20.1840 -20.1800 -20.1059 -20.1000
   -20.0973 -20.0925 -20.0343 -20.0231 -19.9859 -19.9678 -19.8901 -19.8848
   -19.8136 -19.7689 -19.7604 -19.7335 -19.2516 -10.6078 -10.0763  -9.9629
    -9.8943  -9.8614  -9.8480  -9.8115  -9.8050  -9.7895  -9.7718  -9.6516
    -9.6265  -9.6216  -9.6152  -9.5865  -9.5828  -9.5410  -9.5184  -9.5100
    -9.5057  -9.4469  -9.4070  -9.3970  -9.3871  -9.3714  -9.3614  -9.3368
    -9.3248  -9.2998  -9.2931  -9.2869  -9.2679  -9.2427  -9.2317  -9.2193
    -9.2095  -9.1996  -9.1835  -9.1634  -9.1567  -9.1420  -9.1369  -9.1270
    -9.1142  -9.0976  -9.0931  -9.0815  -9.0570  -9.0471  -9.0456  -9.0349
    -9.0234  -9.0046  -8.9904  -8.9803  -8.9643  -8.9391  -8.9264  -8.9047
    -8.8832  -8.8758  -8.8580  -8.8562  -8.8515  -8.8340  -8.8257  -8.8135
    -8.7979  -8.7856  -8.7822  -8.7596  -8.7329  -8.7256  -8.6939  -8.6563
    -8.6419  -8.6368  -8.6093  -8.5939  -8.5863  -8.5839  -8.5742  -8.5551
    -8.5483  -8.5461  -8.5338  -8.5253  -8.5227  -8.4952  -8.4936  -8.4744
    -8.4678  -8.4535  -8.4296  -8.3994  -8.3950  -8.3832  -8.3728  -8.3453
    -8.3053  -8.2878  -8.2666  -8.2373  -8.2102  -8.1986  -8.1795  -8.1576
    -8.1513  -8.1310  -8.1078  -8.0949  -8.0765  -8.0150  -8.0000  -7.9894
    -7.9620  -7.9344  -7.9119  -7.8689  -7.7694  -7.7305  -7.7206  -7.6909
    -7.5951  -7.5698  -7.1436  -7.0594  -6.9960  -6.8321  -6.7906  -6.7181
    -6.7045  -6.6857  -6.6478  -6.6207  -6.5576  -6.5471  -6.5271  -6.4709
    -6.4398  -6.4237  -6.3789  -6.3706  -6.3440  -6.3377  -6.3063  -6.2990
    -6.2437  -6.2371  -6.2270  -6.2053  -6.1749  -6.1484  -6.1019  -6.0696
    -6.0325  -6.0241  -6.0014  -5.9744  -5.9642  -5.9405  -5.8925  -5.8845
    -5.8767  -5.8533  -5.8473  -5.8162  -5.7880  -5.7607  -5.7486  -5.7251
    -5.7221  -5.6844  -5.6748  -5.6699  -5.6521  -5.6237  -5.6209  -5.6070
    -5.6016  -5.5740  -5.5593  -5.5473  -5.5122  -5.5010  -5.4872  -5.4594
    -5.4440  -5.4248  -5.3979  -5.3852  -5.3744  -5.3639  -5.3472  -5.3400
    -5.3086  -5.3042  -5.2877  -5.2787  -5.2657  -5.2352  -5.2181  -5.1938
    -5.1894  -5.1415  -5.1385  -5.1250  -5.1081  -5.0836  -5.0700  -5.0628
    -5.0303  -5.0252  -4.9996  -4.9828  -4.9640  -4.9487  -4.9241  -4.8948
    -4.8707  -4.8329  -4.8190  -4.8010  -4.7851  -4.7648  -4.7087  -4.6941
    -4.6719  -4.6540  -4.6160  -4.6026  -4.5857  -4.5701  -4.5656  -4.5336
    -4.5162  -4.4878  -4.4705  -4.4516  -4.4333  -4.4152  -4.4062  -4.3895
    -4.3767  -4.3205  -4.2937  -4.2630  -4.2260  -4.1992  -4.1664  -4.1507
    -4.1140  -4.0193  -3.9890  -3.9621  -3.9238  -3.9134  -3.8979  -3.8388
    -3.8336  -3.8145  -3.7684  -3.7594  -3.7344  -3.7224  -3.7051  -3.6958
    -3.6789  -3.6695  -3.6529  -3.6342  -3.6289  -3.6166  -3.6136  -3.5988
    -3.5910  -3.5806  -3.5687  -3.5556  -3.5519  -3.5458  -3.5351  -3.5180
    -3.5133  -3.5065  -3.4997  -3.4912  -3.4845  -3.4816  -3.4652  -3.4583
    -3.4538  -3.4432  -3.4393  -3.4343  -3.4190  -3.4184  -3.4028  -3.3898
    -3.3858  -3.3783  -3.3670  -3.3578  -3.3477  -3.3421  -3.3141  -3.3075
    -3.3011  -3.2980  -3.2903  -3.2825  -3.2708  -3.2574  -3.2370  -3.2248
    -3.2096  -3.1907  -3.1778  -3.1742  -3.1505  -3.1464  -3.1360  -3.1171
    -3.1103  -3.0863  -3.0845  -3.0689  -3.0554  -3.0423  -3.0287  -3.0213
    -3.0109  -3.0099  -3.0007  -2.9849  -2.9553  -2.9474  -2.9330  -2.9295
    -2.9107  -2.9044  -2.8996  -2.8949  -2.8859  -2.8816  -2.8598  -2.8387
    -2.8313  -2.8273  -2.8206  -2.8081  -2.8004  -2.7986  -2.7814  -2.7799
    -2.7313  -2.7114  -2.7079  -2.6973  -2.6874  -2.6828  -2.6768  -2.6639
    -2.6348  -2.6125  -2.5743  -2.5716  -2.5702  -2.5031  -2.4374  -2.4114
    -2.3269  -2.2579  -2.2025  -2.1440

     highest occupied level (ev):    -2.1440

!    total energy              =   -4295.32344248 Ry
     estimated scf accuracy    <          8.8E-13 Ry

     convergence has been achieved in   9 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   500.000000000000     
 check_charge   500.000000000000     
 check_charge   500.000000000000     
     hartree_curr :     78.32s CPU     82.97s WALL (      14 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      0.87s CPU      0.88s WALL (      14 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :   5887.16s CPU   6270.36s WALL (      40 calls)
     kohn-first   :      7.86s CPU      7.91s WALL (      40 calls)
     kohn-second  :      7.84s CPU      7.88s WALL (      40 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :   6034.13s CPU   6426.24s WALL (      41 calls)
     kohn-first   :      8.06s CPU      8.11s WALL (      41 calls)
     kohn-second  :      8.03s CPU      8.08s WALL (      41 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :   6182.72s CPU   6584.71s WALL (      42 calls)
     kohn-first   :      8.25s CPU      8.30s WALL (      42 calls)
     kohn-second  :      8.22s CPU      8.27s WALL (      42 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :   6466.79s CPU   6873.64s WALL (      14 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.147697600493E-01 -0.774267364640E-02 -0.241697223460E-01
center of mass velocity of type   1:  -0.667487079086E-19  0.253800319606E-18  0.521959372890E-19
center of mass velocity of type   2:   0.545243805881E-19 -0.240605807577E-19  0.439493672712E-19
 STEP       953456   92.1092888800000     
     charge density from previous step

     total cpu time spent up to now is    14669.2 secs

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  4.0

     total cpu time spent up to now is    14691.4 secs

     total energy              =   -4292.53554868 Ry
     estimated scf accuracy    <      11.62709588 Ry

     iteration #  2     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.16E-03,  avg # of iterations =  2.0

     total cpu time spent up to now is    14707.1 secs

     total energy              =   -4295.03476907 Ry
     estimated scf accuracy    <       1.21678255 Ry

     iteration #  3     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.22E-04,  avg # of iterations =  3.0

     total cpu time spent up to now is    14723.6 secs

     total energy              =   -4295.31487008 Ry
     estimated scf accuracy    <       0.18563530 Ry

     iteration #  4     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.86E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is    14739.2 secs

     total energy              =   -4295.35144740 Ry
     estimated scf accuracy    <       0.00654713 Ry

     iteration #  5     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.55E-07,  avg # of iterations =  4.0

     total cpu time spent up to now is    14755.8 secs

     total energy              =   -4295.35231251 Ry
     estimated scf accuracy    <       0.00169701 Ry

     iteration #  6     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.70E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is    14771.7 secs

     total energy              =   -4295.35264293 Ry
     estimated scf accuracy    <       0.00018786 Ry

     iteration #  7     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.88E-08,  avg # of iterations =  4.0

     total cpu time spent up to now is    14786.9 secs

     total energy              =   -4295.35268170 Ry
     estimated scf accuracy    <       0.00002026 Ry

     iteration #  8     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.03E-09,  avg # of iterations =  4.0

     total cpu time spent up to now is    14803.1 secs

     total energy              =   -4295.35268618 Ry
     estimated scf accuracy    <       0.00000558 Ry

     iteration #  9     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.58E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is    14817.6 secs

     total energy              =   -4295.35268711 Ry
     estimated scf accuracy    <       0.00000021 Ry

     iteration # 10     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.07E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is    14835.0 secs

     total energy              =   -4295.35268718 Ry
     estimated scf accuracy    <       0.00000006 Ry

     iteration # 11     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.56E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is    14850.4 secs

     total energy              =   -4295.35268719 Ry
     estimated scf accuracy    <          5.9E-09 Ry

     iteration # 12     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.95E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is    14867.0 secs

     total energy              =   -4295.35268719 Ry
     estimated scf accuracy    <          7.4E-10 Ry

     iteration # 13     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is    14882.1 secs

     total energy              =   -4295.35268719 Ry
     estimated scf accuracy    <          9.8E-11 Ry

     iteration # 14     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is    14893.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (124544 PWs)   bands (ev):

   -22.3057 -22.2943 -22.2493 -22.2288 -22.1936 -22.0357 -21.9459 -21.8898
   -21.7793 -21.7652 -21.7383 -21.7256 -21.6752 -21.6675 -21.6628 -21.6391
   -21.6350 -21.6145 -21.5871 -21.5787 -21.5620 -21.5253 -21.5207 -21.5039
   -21.4840 -21.4749 -21.4300 -21.4183 -21.4065 -21.4018 -21.3884 -21.3815
   -21.3756 -21.3663 -21.3360 -21.3172 -21.3102 -21.2993 -21.2962 -21.2876
   -21.2795 -21.2703 -21.2401 -21.2207 -21.2137 -21.2013 -21.1928 -21.1807
   -21.1649 -21.1418 -21.1381 -21.1208 -21.1105 -21.0917 -21.0828 -21.0731
   -21.0709 -21.0671 -21.0226 -21.0052 -20.9990 -20.9937 -20.9639 -20.9599
   -20.9496 -20.9277 -20.9092 -20.8878 -20.8707 -20.8459 -20.8406 -20.8198
   -20.8051 -20.8000 -20.7941 -20.7847 -20.7524 -20.7469 -20.7414 -20.7327
   -20.7233 -20.6999 -20.6788 -20.6698 -20.6626 -20.6485 -20.6135 -20.5977
   -20.5923 -20.5776 -20.5734 -20.5490 -20.5289 -20.4996 -20.4953 -20.4824
   -20.4496 -20.4446 -20.4422 -20.4222 -20.4019 -20.3963 -20.3876 -20.3320
   -20.3124 -20.3097 -20.3024 -20.2978 -20.2914 -20.2841 -20.2503 -20.2205
   -20.2069 -20.1744 -20.1429 -20.0378 -19.8001 -19.7475 -19.7154 -19.7004
   -19.6799 -19.6232 -19.6149 -19.5219 -19.4965 -10.4166 -10.2849 -10.2297
   -10.1233  -9.9905  -9.9813  -9.9110  -9.8898  -9.8668  -9.8348  -9.7771
    -9.7707  -9.7089  -9.6819  -9.6210  -9.6190  -9.6021  -9.5616  -9.5516
    -9.5193  -9.4913  -9.4797  -9.4684  -9.4622  -9.4489  -9.4439  -9.4404
    -9.3735  -9.3481  -9.3218  -9.3178  -9.3025  -9.2592  -9.2397  -9.2336
    -9.2261  -9.2115  -9.1920  -9.1791  -9.1582  -9.1490  -9.1394  -9.1238
    -9.1210  -9.1129  -9.1061  -9.0949  -9.0878  -9.0492  -9.0336  -9.0206
    -9.0161  -9.0075  -8.9953  -8.9903  -8.9715  -8.9666  -8.9585  -8.9522
    -8.9479  -8.9341  -8.9142  -8.8962  -8.8875  -8.8778  -8.8682  -8.8483
    -8.8440  -8.8343  -8.8219  -8.8178  -8.8113  -8.8040  -8.7972  -8.7901
    -8.7779  -8.7630  -8.7502  -8.7440  -8.7276  -8.7153  -8.7029  -8.6641
    -8.6189  -8.5935  -8.5819  -8.5750  -8.5505  -8.5303  -8.5230  -8.5143
    -8.5034  -8.4951  -8.4844  -8.4664  -8.4528  -8.4313  -8.4136  -8.4068
    -8.3885  -8.3540  -8.2939  -8.2816  -8.2791  -8.2711  -8.2410  -8.2206
    -8.2114  -8.2017  -8.1705  -8.1608  -8.1286  -8.0424  -8.0396  -8.0072
    -7.9236  -7.8496  -7.8275  -7.8157  -7.7671  -7.6882  -7.6762  -7.6072
    -7.5705  -7.1413  -7.1286  -6.9410  -6.8735  -6.8344  -6.7656  -6.7221
    -6.7188  -6.6261  -6.5960  -6.5486  -6.5299  -6.5243  -6.4930  -6.4269
    -6.4207  -6.3981  -6.3958  -6.3715  -6.2936  -6.2781  -6.2674  -6.2393
    -6.2123  -6.1971  -6.1785  -6.1503  -6.1109  -6.0915  -6.0555  -6.0427
    -6.0172  -5.9881  -5.9816  -5.9471  -5.9461  -5.9133  -5.8982  -5.8787
    -5.8597  -5.8513  -5.8441  -5.8103  -5.7938  -5.7855  -5.7661  -5.7580
    -5.7464  -5.7224  -5.7157  -5.7079  -5.6753  -5.6520  -5.6443  -5.6251
    -5.6010  -5.5870  -5.5595  -5.5513  -5.5254  -5.5215  -5.4904  -5.4503
    -5.4338  -5.4201  -5.3960  -5.3870  -5.3582  -5.3420  -5.3260  -5.3247
    -5.3088  -5.2534  -5.2496  -5.2223  -5.1869  -5.1784  -5.1717  -5.1597
    -5.1329  -5.1316  -5.1161  -5.0974  -5.0777  -5.0714  -5.0338  -5.0257
    -5.0195  -5.0110  -4.9934  -4.9640  -4.9527  -4.9272  -4.9057  -4.8877
    -4.8812  -4.8516  -4.8430  -4.8030  -4.7918  -4.7707  -4.7570  -4.7550
    -4.7418  -4.7302  -4.7233  -4.6750  -4.6619  -4.6315  -4.6062  -4.5677
    -4.5669  -4.5416  -4.5080  -4.4818  -4.4232  -4.4085  -4.3906  -4.3394
    -4.3097  -4.2843  -4.2559  -4.2392  -4.2021  -4.1446  -4.1319  -4.0826
    -4.0585  -4.0427  -4.0192  -4.0001  -3.9567  -3.8981  -3.8774  -3.8678
    -3.8413  -3.8198  -3.8148  -3.7881  -3.7855  -3.7679  -3.7444  -3.7238
    -3.7059  -3.6886  -3.6795  -3.6742  -3.6653  -3.6320  -3.6312  -3.6123
    -3.6033  -3.5941  -3.5875  -3.5766  -3.5721  -3.5672  -3.5651  -3.5556
    -3.5424  -3.5274  -3.5216  -3.5093  -3.5029  -3.4893  -3.4887  -3.4686
    -3.4657  -3.4587  -3.4440  -3.4402  -3.4334  -3.4184  -3.4148  -3.4065
    -3.3863  -3.3841  -3.3666  -3.3561  -3.3515  -3.3392  -3.3314  -3.3232
    -3.3142  -3.2928  -3.2888  -3.2791  -3.2700  -3.2611  -3.2502  -3.2471
    -3.2387  -3.2376  -3.2122  -3.2078  -3.1985  -3.1864  -3.1710  -3.1597
    -3.1501  -3.1493  -3.1336  -3.1182  -3.1100  -3.0859  -3.0825  -3.0730
    -3.0536  -3.0520  -3.0450  -3.0386  -3.0322  -3.0198  -3.0120  -3.0076
    -2.9963  -2.9745  -2.9679  -2.9541  -2.9502  -2.9498  -2.9319  -2.9266
    -2.8980  -2.8421  -2.8261  -2.8139  -2.8014  -2.7887  -2.7524  -2.7278
    -2.7269  -2.7112  -2.7053  -2.6727  -2.6696  -2.6630  -2.6369  -2.5968
    -2.5420  -2.4970  -2.4857  -2.4754  -2.4510  -2.4137  -2.3719  -2.3608
    -2.3156  -2.2837  -2.2719  -2.0458

     highest occupied level (ev):    -2.0458

!    total energy              =   -4295.35268719 Ry
     estimated scf accuracy    <          8.8E-12 Ry

     convergence has been achieved in  14 iterations
     charge density from previous step

     total cpu time spent up to now is    14894.6 secs

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  6.35E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is    14922.2 secs

     total energy              =   -4295.35270707 Ry
     estimated scf accuracy    <       0.00006927 Ry

     iteration #  2     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.93E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is    14938.0 secs

     total energy              =   -4295.35272187 Ry
     estimated scf accuracy    <       0.00000846 Ry

     iteration #  3     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.46E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is    14954.5 secs

     total energy              =   -4295.35272385 Ry
     estimated scf accuracy    <       0.00000121 Ry

     iteration #  4     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.21E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is    14970.0 secs

     total energy              =   -4295.35272407 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  5     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.55E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is    14986.3 secs

     total energy              =   -4295.35272408 Ry
     estimated scf accuracy    <          8.8E-09 Ry

     iteration #  6     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.79E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is    15002.1 secs

     total energy              =   -4295.35272408 Ry
     estimated scf accuracy    <          9.5E-10 Ry

     iteration #  7     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is    15018.3 secs

     total energy              =   -4295.35272408 Ry
     estimated scf accuracy    <          6.5E-11 Ry

     iteration #  8     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is    15030.1 secs

     total energy              =   -4295.35272408 Ry
     estimated scf accuracy    <          1.9E-11 Ry

     iteration #  9     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is    15040.8 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (124544 PWs)   bands (ev):

   -22.3057 -22.2955 -22.2497 -22.2276 -22.1949 -22.0363 -21.9461 -21.8907
   -21.7800 -21.7670 -21.7391 -21.7252 -21.6754 -21.6676 -21.6630 -21.6400
   -21.6351 -21.6147 -21.5872 -21.5791 -21.5622 -21.5256 -21.5210 -21.5029
   -21.4840 -21.4753 -21.4307 -21.4187 -21.4070 -21.4017 -21.3884 -21.3812
   -21.3753 -21.3663 -21.3362 -21.3177 -21.3107 -21.3003 -21.2960 -21.2872
   -21.2792 -21.2703 -21.2401 -21.2202 -21.2137 -21.2013 -21.1924 -21.1804
   -21.1647 -21.1417 -21.1372 -21.1203 -21.1106 -21.0916 -21.0829 -21.0733
   -21.0707 -21.0670 -21.0223 -21.0053 -20.9983 -20.9938 -20.9639 -20.9600
   -20.9495 -20.9276 -20.9093 -20.8880 -20.8708 -20.8464 -20.8407 -20.8205
   -20.8046 -20.8001 -20.7937 -20.7841 -20.7522 -20.7469 -20.7412 -20.7327
   -20.7230 -20.6998 -20.6789 -20.6693 -20.6621 -20.6492 -20.6133 -20.5973
   -20.5914 -20.5773 -20.5729 -20.5493 -20.5282 -20.4995 -20.4950 -20.4832
   -20.4500 -20.4450 -20.4424 -20.4224 -20.4022 -20.3951 -20.3870 -20.3322
   -20.3130 -20.3109 -20.3027 -20.2982 -20.2915 -20.2851 -20.2511 -20.2200
   -20.2062 -20.1728 -20.1446 -20.0378 -19.8007 -19.7485 -19.7166 -19.7003
   -19.6814 -19.6237 -19.6147 -19.5226 -19.4986 -10.4163 -10.2834 -10.2316
   -10.1242  -9.9914  -9.9822  -9.9114  -9.8912  -9.8679  -9.8348  -9.7786
    -9.7709  -9.7092  -9.6820  -9.6216  -9.6192  -9.6009  -9.5614  -9.5515
    -9.5196  -9.4909  -9.4802  -9.4679  -9.4619  -9.4488  -9.4443  -9.4405
    -9.3729  -9.3490  -9.3218  -9.3177  -9.3019  -9.2592  -9.2401  -9.2333
    -9.2261  -9.2106  -9.1919  -9.1792  -9.1583  -9.1491  -9.1400  -9.1240
    -9.1213  -9.1134  -9.1061  -9.0954  -9.0883  -9.0491  -9.0340  -9.0203
    -9.0162  -9.0075  -8.9955  -8.9904  -8.9716  -8.9673  -8.9584  -8.9521
    -8.9481  -8.9342  -8.9146  -8.8969  -8.8880  -8.8780  -8.8686  -8.8486
    -8.8441  -8.8347  -8.8216  -8.8178  -8.8114  -8.8043  -8.7975  -8.7903
    -8.7780  -8.7628  -8.7500  -8.7443  -8.7277  -8.7155  -8.7029  -8.6631
    -8.6182  -8.5934  -8.5821  -8.5750  -8.5501  -8.5305  -8.5221  -8.5144
    -8.5033  -8.4950  -8.4846  -8.4667  -8.4530  -8.4312  -8.4142  -8.4076
    -8.3887  -8.3548  -8.2946  -8.2822  -8.2791  -8.2714  -8.2414  -8.2207
    -8.2113  -8.2017  -8.1701  -8.1601  -8.1298  -8.0428  -8.0402  -8.0076
    -7.9248  -7.8494  -7.8272  -7.8160  -7.7663  -7.6881  -7.6772  -7.6078
    -7.5708  -7.1410  -7.1279  -6.9411  -6.8738  -6.8343  -6.7658  -6.7220
    -6.7186  -6.6259  -6.5958  -6.5485  -6.5301  -6.5245  -6.4930  -6.4268
    -6.4205  -6.3981  -6.3958  -6.3713  -6.2935  -6.2780  -6.2672  -6.2391
    -6.2123  -6.1972  -6.1784  -6.1502  -6.1106  -6.0914  -6.0556  -6.0425
    -6.0172  -5.9880  -5.9815  -5.9472  -5.9459  -5.9134  -5.8982  -5.8787
    -5.8597  -5.8512  -5.8441  -5.8103  -5.7938  -5.7854  -5.7662  -5.7581
    -5.7463  -5.7224  -5.7157  -5.7079  -5.6753  -5.6521  -5.6442  -5.6251
    -5.6008  -5.5870  -5.5594  -5.5511  -5.5253  -5.5212  -5.4905  -5.4503
    -5.4339  -5.4201  -5.3960  -5.3869  -5.3581  -5.3420  -5.3258  -5.3248
    -5.3088  -5.2534  -5.2497  -5.2223  -5.1869  -5.1783  -5.1715  -5.1596
    -5.1327  -5.1316  -5.1161  -5.0974  -5.0775  -5.0712  -5.0335  -5.0257
    -5.0194  -5.0110  -4.9932  -4.9639  -4.9528  -4.9271  -4.9055  -4.8875
    -4.8811  -4.8517  -4.8432  -4.8033  -4.7918  -4.7706  -4.7572  -4.7550
    -4.7422  -4.7302  -4.7236  -4.6751  -4.6618  -4.6314  -4.6064  -4.5676
    -4.5670  -4.5416  -4.5081  -4.4818  -4.4230  -4.4083  -4.3905  -4.3396
    -4.3097  -4.2843  -4.2560  -4.2392  -4.2020  -4.1447  -4.1320  -4.0825
    -4.0589  -4.0430  -4.0192  -4.0000  -3.9567  -3.8980  -3.8771  -3.8678
    -3.8418  -3.8198  -3.8146  -3.7882  -3.7856  -3.7678  -3.7444  -3.7237
    -3.7059  -3.6888  -3.6795  -3.6742  -3.6654  -3.6320  -3.6311  -3.6122
    -3.6033  -3.5939  -3.5875  -3.5767  -3.5722  -3.5672  -3.5650  -3.5557
    -3.5425  -3.5275  -3.5216  -3.5094  -3.5030  -3.4892  -3.4889  -3.4688
    -3.4658  -3.4589  -3.4440  -3.4403  -3.4335  -3.4184  -3.4150  -3.4068
    -3.3863  -3.3841  -3.3663  -3.3560  -3.3516  -3.3393  -3.3316  -3.3233
    -3.3143  -3.2928  -3.2888  -3.2791  -3.2698  -3.2612  -3.2500  -3.2473
    -3.2386  -3.2377  -3.2122  -3.2079  -3.1985  -3.1866  -3.1710  -3.1597
    -3.1501  -3.1492  -3.1336  -3.1184  -3.1101  -3.0859  -3.0826  -3.0732
    -3.0535  -3.0520  -3.0456  -3.0386  -3.0323  -3.0197  -3.0122  -3.0079
    -2.9964  -2.9747  -2.9677  -2.9541  -2.9502  -2.9497  -2.9321  -2.9264
    -2.8976  -2.8426  -2.8262  -2.8135  -2.8009  -2.7884  -2.7523  -2.7273
    -2.7265  -2.7107  -2.7049  -2.6726  -2.6695  -2.6632  -2.6373  -2.5965
    -2.5419  -2.4973  -2.4866  -2.4760  -2.4519  -2.4140  -2.3723  -2.3612
    -2.3157  -2.2834  -2.2722  -2.0455

     highest occupied level (ev):    -2.0455

!    total energy              =   -4295.35272408 Ry
     estimated scf accuracy    <          1.0E-12 Ry

     convergence has been achieved in   9 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   500.000000000000     
     zero_current :    229.90s CPU    232.51s WALL (      15 calls)
 ZERO CURRENT CALCULATED
     routine_zero :    229.90s CPU    232.51s WALL (      15 calls)
     calcolo_i    :    168.60s CPU    183.23s WALL (      15 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is    15069.2 secs

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  6.34E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is    15096.5 secs

     total energy              =   -4295.35272662 Ry
     estimated scf accuracy    <       0.00006931 Ry

     iteration #  2     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.93E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is    15112.2 secs

     total energy              =   -4295.35274144 Ry
     estimated scf accuracy    <       0.00000849 Ry

     iteration #  3     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.49E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is    15128.8 secs

     total energy              =   -4295.35274343 Ry
     estimated scf accuracy    <       0.00000121 Ry

     iteration #  4     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.21E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is    15144.3 secs

     total energy              =   -4295.35274365 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  5     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.55E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is    15160.4 secs

     total energy              =   -4295.35274366 Ry
     estimated scf accuracy    <          8.8E-09 Ry

     iteration #  6     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.82E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is    15176.3 secs

     total energy              =   -4295.35274366 Ry
     estimated scf accuracy    <          9.6E-10 Ry

     iteration #  7     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is    15192.4 secs

     total energy              =   -4295.35274366 Ry
     estimated scf accuracy    <          6.6E-11 Ry

     iteration #  8     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is    15204.1 secs

     total energy              =   -4295.35274366 Ry
     estimated scf accuracy    <          1.9E-11 Ry

     iteration #  9     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is    15214.8 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (124544 PWs)   bands (ev):

   -22.3057 -22.2967 -22.2500 -22.2264 -22.1963 -22.0368 -21.9463 -21.8916
   -21.7807 -21.7688 -21.7399 -21.7248 -21.6755 -21.6677 -21.6633 -21.6409
   -21.6352 -21.6149 -21.5873 -21.5794 -21.5623 -21.5259 -21.5213 -21.5019
   -21.4839 -21.4756 -21.4314 -21.4191 -21.4074 -21.4016 -21.3883 -21.3808
   -21.3750 -21.3663 -21.3364 -21.3183 -21.3112 -21.3013 -21.2959 -21.2869
   -21.2788 -21.2703 -21.2400 -21.2197 -21.2136 -21.2013 -21.1921 -21.1802
   -21.1644 -21.1417 -21.1361 -21.1199 -21.1107 -21.0914 -21.0829 -21.0734
   -21.0705 -21.0669 -21.0219 -21.0055 -20.9978 -20.9936 -20.9640 -20.9602
   -20.9495 -20.9274 -20.9093 -20.8881 -20.8709 -20.8469 -20.8408 -20.8211
   -20.8041 -20.8003 -20.7931 -20.7835 -20.7522 -20.7469 -20.7409 -20.7325
   -20.7227 -20.6997 -20.6789 -20.6689 -20.6617 -20.6498 -20.6131 -20.5970
   -20.5903 -20.5770 -20.5724 -20.5497 -20.5275 -20.4994 -20.4947 -20.4839
   -20.4504 -20.4453 -20.4426 -20.4226 -20.4026 -20.3940 -20.3863 -20.3325
   -20.3143 -20.3112 -20.3030 -20.2988 -20.2915 -20.2860 -20.2519 -20.2195
   -20.2054 -20.1711 -20.1462 -20.0378 -19.8013 -19.7494 -19.7178 -19.7003
   -19.6828 -19.6243 -19.6144 -19.5233 -19.5006 -10.4160 -10.2820 -10.2334
   -10.1250  -9.9923  -9.9830  -9.9119  -9.8925  -9.8690  -9.8347  -9.7802
    -9.7711  -9.7096  -9.6822  -9.6223  -9.6195  -9.5996  -9.5616  -9.5511
    -9.5200  -9.4904  -9.4806  -9.4672  -9.4616  -9.4487  -9.4447  -9.4407
    -9.3724  -9.3498  -9.3219  -9.3174  -9.3014  -9.2592  -9.2406  -9.2331
    -9.2262  -9.2098  -9.1920  -9.1793  -9.1584  -9.1491  -9.1407  -9.1242
    -9.1216  -9.1139  -9.1061  -9.0959  -9.0888  -9.0490  -9.0343  -9.0200
    -9.0163  -9.0075  -8.9957  -8.9904  -8.9718  -8.9680  -8.9583  -8.9521
    -8.9482  -8.9343  -8.9150  -8.8979  -8.8881  -8.8781  -8.8689  -8.8489
    -8.8441  -8.8350  -8.8214  -8.8177  -8.8114  -8.8047  -8.7977  -8.7905
    -8.7781  -8.7625  -8.7497  -8.7445  -8.7278  -8.7156  -8.7028  -8.6622
    -8.6174  -8.5932  -8.5823  -8.5750  -8.5498  -8.5308  -8.5211  -8.5144
    -8.5032  -8.4948  -8.4848  -8.4671  -8.4532  -8.4310  -8.4149  -8.4082
    -8.3889  -8.3556  -8.2952  -8.2827  -8.2790  -8.2718  -8.2417  -8.2208
    -8.2111  -8.2017  -8.1697  -8.1594  -8.1310  -8.0433  -8.0407  -8.0081
    -7.9259  -7.8493  -7.8268  -7.8164  -7.7654  -7.6881  -7.6781  -7.6084
    -7.5711  -7.1408  -7.1273  -6.9412  -6.8741  -6.8343  -6.7660  -6.7220
    -6.7185  -6.6257  -6.5955  -6.5485  -6.5303  -6.5248  -6.4929  -6.4267
    -6.4203  -6.3982  -6.3958  -6.3710  -6.2935  -6.2778  -6.2669  -6.2389
    -6.2123  -6.1973  -6.1782  -6.1501  -6.1104  -6.0914  -6.0556  -6.0424
    -6.0172  -5.9878  -5.9815  -5.9472  -5.9457  -5.9135  -5.8982  -5.8788
    -5.8598  -5.8512  -5.8442  -5.8103  -5.7938  -5.7854  -5.7663  -5.7581
    -5.7463  -5.7225  -5.7157  -5.7078  -5.6752  -5.6522  -5.6442  -5.6250
    -5.6006  -5.5869  -5.5593  -5.5508  -5.5253  -5.5210  -5.4905  -5.4504
    -5.4339  -5.4202  -5.3960  -5.3867  -5.3581  -5.3421  -5.3256  -5.3248
    -5.3087  -5.2534  -5.2498  -5.2223  -5.1869  -5.1782  -5.1713  -5.1596
    -5.1326  -5.1315  -5.1161  -5.0973  -5.0773  -5.0709  -5.0333  -5.0256
    -5.0194  -5.0109  -4.9930  -4.9638  -4.9528  -4.9270  -4.9053  -4.8873
    -4.8811  -4.8517  -4.8434  -4.8036  -4.7919  -4.7705  -4.7573  -4.7550
    -4.7426  -4.7301  -4.7239  -4.6752  -4.6617  -4.6313  -4.6065  -4.5674
    -4.5671  -4.5417  -4.5082  -4.4818  -4.4227  -4.4082  -4.3904  -4.3397
    -4.3097  -4.2844  -4.2561  -4.2393  -4.2020  -4.1449  -4.1321  -4.0823
    -4.0594  -4.0434  -4.0192  -3.9998  -3.9568  -3.8979  -3.8769  -3.8678
    -3.8423  -3.8198  -3.8144  -3.7884  -3.7858  -3.7678  -3.7443  -3.7237
    -3.7059  -3.6889  -3.6795  -3.6741  -3.6655  -3.6319  -3.6310  -3.6122
    -3.6033  -3.5938  -3.5875  -3.5768  -3.5724  -3.5672  -3.5650  -3.5558
    -3.5426  -3.5277  -3.5217  -3.5095  -3.5031  -3.4892  -3.4889  -3.4691
    -3.4659  -3.4591  -3.4440  -3.4404  -3.4336  -3.4183  -3.4151  -3.4070
    -3.3864  -3.3841  -3.3661  -3.3559  -3.3517  -3.3393  -3.3317  -3.3233
    -3.3143  -3.2928  -3.2889  -3.2791  -3.2697  -3.2613  -3.2498  -3.2475
    -3.2385  -3.2378  -3.2122  -3.2081  -3.1986  -3.1868  -3.1710  -3.1598
    -3.1502  -3.1490  -3.1336  -3.1185  -3.1101  -3.0859  -3.0827  -3.0733
    -3.0535  -3.0521  -3.0461  -3.0387  -3.0325  -3.0196  -3.0125  -3.0082
    -2.9964  -2.9750  -2.9675  -2.9540  -2.9502  -2.9496  -2.9323  -2.9261
    -2.8971  -2.8431  -2.8262  -2.8131  -2.8003  -2.7881  -2.7521  -2.7268
    -2.7261  -2.7101  -2.7044  -2.6725  -2.6694  -2.6635  -2.6376  -2.5962
    -2.5418  -2.4975  -2.4876  -2.4766  -2.4528  -2.4143  -2.3727  -2.3615
    -2.3158  -2.2832  -2.2725  -2.0453

     highest occupied level (ev):    -2.0453

!    total energy              =   -4295.35274366 Ry
     estimated scf accuracy    <          1.0E-12 Ry

     convergence has been achieved in   9 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   500.000000000000     
 check_charge   500.000000000000     
 check_charge   500.000000000000     
     hartree_curr :     83.94s CPU     88.92s WALL (      15 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      0.93s CPU      0.94s WALL (      15 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :   6333.61s CPU   6745.54s WALL (      43 calls)
     kohn-first   :      8.45s CPU      8.50s WALL (      43 calls)
     kohn-second  :      8.42s CPU      8.47s WALL (      43 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :   6482.02s CPU   6905.00s WALL (      44 calls)
     kohn-first   :      8.64s CPU      8.70s WALL (      44 calls)
     kohn-second  :      8.61s CPU      8.67s WALL (      44 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :   6629.00s CPU   7061.02s WALL (      45 calls)
     kohn-first   :      8.84s CPU      8.89s WALL (      45 calls)
     kohn-second  :      8.81s CPU      8.86s WALL (      45 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :   6933.31s CPU   7370.53s WALL (      15 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.141346972318E-01 -0.747033871796E-02 -0.188990165573E-01
center of mass velocity of type   1:   0.833873756503E-19 -0.162991030940E-19 -0.194764580126E-18
center of mass velocity of type   2:  -0.536512143509E-19 -0.477330876323E-19 -0.629649875475E-19
 STEP       953488   92.1123850500000     
     charge density from previous step

     total cpu time spent up to now is    15720.8 secs

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  4.0

     total cpu time spent up to now is    15742.9 secs

     total energy              =   -4292.47405834 Ry
     estimated scf accuracy    <      11.77384024 Ry

     iteration #  2     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.18E-03,  avg # of iterations =  3.0

     total cpu time spent up to now is    15758.9 secs

     total energy              =   -4295.01743421 Ry
     estimated scf accuracy    <       1.27528419 Ry

     iteration #  3     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.28E-04,  avg # of iterations =  3.0

     total cpu time spent up to now is    15775.4 secs

     total energy              =   -4295.31103106 Ry
     estimated scf accuracy    <       0.19341406 Ry

     iteration #  4     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.93E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is    15790.8 secs

     total energy              =   -4295.34907759 Ry
     estimated scf accuracy    <       0.00759979 Ry

     iteration #  5     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.60E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is    15806.9 secs

     total energy              =   -4295.35008509 Ry
     estimated scf accuracy    <       0.00261868 Ry

     iteration #  6     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.62E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is    15822.2 secs

     total energy              =   -4295.35062875 Ry
     estimated scf accuracy    <       0.00029694 Ry

     iteration #  7     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.97E-08,  avg # of iterations =  4.0

     total cpu time spent up to now is    15837.8 secs

     total energy              =   -4295.35069233 Ry
     estimated scf accuracy    <       0.00003233 Ry

     iteration #  8     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.23E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is    15853.7 secs

     total energy              =   -4295.35069858 Ry
     estimated scf accuracy    <       0.00000569 Ry

     iteration #  9     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.69E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is    15869.3 secs

     total energy              =   -4295.35069962 Ry
     estimated scf accuracy    <       0.00000051 Ry

     iteration # 10     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.07E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is    15886.0 secs

     total energy              =   -4295.35069976 Ry
     estimated scf accuracy    <       0.00000009 Ry

     iteration # 11     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.68E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is    15901.9 secs

     total energy              =   -4295.35069977 Ry
     estimated scf accuracy    <          8.9E-09 Ry

     iteration # 12     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.86E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is    15918.6 secs

     total energy              =   -4295.35069977 Ry
     estimated scf accuracy    <          1.4E-09 Ry

     iteration # 13     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.38E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is    15933.8 secs

     total energy              =   -4295.35069977 Ry
     estimated scf accuracy    <          7.4E-11 Ry

     iteration # 14     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is    15944.6 secs

     total energy              =   -4295.35069977 Ry
     estimated scf accuracy    <          1.1E-11 Ry

     iteration # 15     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is    15955.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (124544 PWs)   bands (ev):

   -22.4693 -22.3547 -22.1499 -22.1272 -21.9829 -21.9289 -21.9094 -21.8094
   -21.8012 -21.7935 -21.7876 -21.7620 -21.7524 -21.7367 -21.7086 -21.6824
   -21.6744 -21.6325 -21.6150 -21.5976 -21.5684 -21.5540 -21.5259 -21.5016
   -21.4914 -21.4756 -21.4392 -21.4290 -21.4255 -21.4130 -21.3915 -21.3873
   -21.3744 -21.3591 -21.3563 -21.3435 -21.3306 -21.3225 -21.3155 -21.2890
   -21.2766 -21.2619 -21.2544 -21.2213 -21.2200 -21.2074 -21.1971 -21.1810
   -21.1672 -21.1623 -21.1343 -21.1295 -21.1155 -21.0870 -21.0723 -21.0576
   -21.0393 -21.0227 -21.0149 -21.0033 -20.9910 -20.9857 -20.9705 -20.9586
   -20.9549 -20.9513 -20.9274 -20.9166 -20.9144 -20.9084 -20.9038 -20.8945
   -20.8621 -20.8407 -20.7918 -20.7873 -20.7818 -20.7710 -20.7589 -20.7550
   -20.7294 -20.7042 -20.7011 -20.6884 -20.6698 -20.6512 -20.6348 -20.6259
   -20.6188 -20.5858 -20.5736 -20.5577 -20.5535 -20.5293 -20.5234 -20.5185
   -20.4593 -20.4503 -20.4151 -20.4057 -20.3811 -20.3772 -20.3683 -20.3204
   -20.3139 -20.2866 -20.2656 -20.2470 -20.2332 -20.2163 -20.1430 -20.1303
   -20.1094 -20.0922 -20.0784 -20.0652 -20.0250 -20.0202 -20.0081 -19.9374
   -19.9313 -19.9243 -19.8545 -19.5935 -19.4578 -10.4147 -10.3919 -10.2796
   -10.0517  -9.8876  -9.8791  -9.8703  -9.7407  -9.7306  -9.7242  -9.7003
    -9.6756  -9.6625  -9.6605  -9.6377  -9.5971  -9.5612  -9.5398  -9.5308
    -9.5114  -9.4870  -9.4648  -9.4533  -9.4475  -9.4265  -9.4200  -9.3800
    -9.3612  -9.3572  -9.3308  -9.3278  -9.3243  -9.3163  -9.2912  -9.2889
    -9.2750  -9.2619  -9.2570  -9.2436  -9.2284  -9.2025  -9.1973  -9.1888
    -9.1782  -9.1656  -9.1579  -9.1380  -9.1166  -9.1105  -9.1010  -9.0846
    -9.0785  -9.0725  -9.0541  -9.0357  -9.0260  -9.0250  -9.0097  -9.0042
    -8.9756  -8.9647  -8.9499  -8.9292  -8.9098  -8.8992  -8.8837  -8.8734
    -8.8599  -8.8446  -8.8342  -8.8295  -8.8210  -8.7773  -8.7464  -8.7374
    -8.7354  -8.7250  -8.7030  -8.6841  -8.6704  -8.6452  -8.6367  -8.6340
    -8.6199  -8.6079  -8.5866  -8.5788  -8.5748  -8.5567  -8.5464  -8.5377
    -8.5254  -8.5189  -8.5080  -8.4918  -8.4762  -8.4750  -8.4249  -8.4181
    -8.4057  -8.3727  -8.3675  -8.3583  -8.3406  -8.3153  -8.3081  -8.2943
    -8.2906  -8.2798  -8.2468  -8.2378  -8.2279  -8.2205  -8.1937  -8.1882
    -8.1777  -8.1317  -8.0534  -7.9618  -7.9319  -7.8837  -7.8023  -7.7950
    -7.6215  -7.2713  -7.0996  -7.0593  -6.9236  -6.8377  -6.8279  -6.7099
    -6.6865  -6.6631  -6.6261  -6.5667  -6.5384  -6.5055  -6.4846  -6.4612
    -6.4454  -6.4330  -6.4062  -6.3353  -6.3060  -6.2845  -6.2200  -6.2115
    -6.1935  -6.1621  -6.1605  -6.1450  -6.1294  -6.0893  -6.0606  -6.0326
    -6.0292  -6.0162  -5.9835  -5.9744  -5.9457  -5.9406  -5.9049  -5.8851
    -5.8751  -5.8445  -5.8183  -5.8124  -5.7790  -5.7642  -5.7207  -5.7140
    -5.7075  -5.7016  -5.6907  -5.6705  -5.6657  -5.6454  -5.6333  -5.6255
    -5.5934  -5.5764  -5.5557  -5.5243  -5.5113  -5.5016  -5.4802  -5.4539
    -5.4192  -5.4163  -5.4129  -5.3842  -5.3721  -5.3627  -5.3155  -5.2991
    -5.2944  -5.2684  -5.2468  -5.2373  -5.2188  -5.2038  -5.1764  -5.1338
    -5.1205  -5.1152  -5.0752  -5.0661  -5.0311  -5.0308  -5.0147  -5.0007
    -4.9858  -4.9719  -4.9370  -4.9168  -4.9117  -4.9081  -4.8913  -4.8692
    -4.8580  -4.8428  -4.8200  -4.8093  -4.7925  -4.7846  -4.7383  -4.7297
    -4.7146  -4.6873  -4.6722  -4.6461  -4.6002  -4.5756  -4.5665  -4.5387
    -4.5241  -4.4668  -4.4577  -4.4443  -4.4131  -4.4075  -4.3672  -4.3345
    -4.3158  -4.2973  -4.2810  -4.2245  -4.2008  -4.1692  -4.1491  -4.0950
    -4.0613  -4.0476  -3.9997  -3.9315  -3.8930  -3.8836  -3.8476  -3.8186
    -3.8074  -3.8002  -3.7778  -3.7729  -3.7636  -3.7581  -3.7428  -3.7378
    -3.7272  -3.7202  -3.7141  -3.6919  -3.6842  -3.6756  -3.6642  -3.6607
    -3.6528  -3.6291  -3.6268  -3.6228  -3.6070  -3.5931  -3.5763  -3.5546
    -3.5384  -3.5353  -3.5205  -3.5174  -3.5049  -3.4947  -3.4873  -3.4795
    -3.4719  -3.4656  -3.4520  -3.4497  -3.4396  -3.4376  -3.4302  -3.4154
    -3.4040  -3.3982  -3.3876  -3.3637  -3.3462  -3.3358  -3.3114  -3.3072
    -3.3014  -3.2954  -3.2848  -3.2717  -3.2648  -3.2505  -3.2426  -3.2385
    -3.2261  -3.2064  -3.2047  -3.1945  -3.1874  -3.1785  -3.1680  -3.1581
    -3.1529  -3.1366  -3.1320  -3.1122  -3.1016  -3.0978  -3.0819  -3.0643
    -3.0549  -3.0481  -3.0399  -3.0218  -3.0014  -2.9820  -2.9695  -2.9585
    -2.9511  -2.9205  -2.9047  -2.9007  -2.8954  -2.8849  -2.8649  -2.8462
    -2.8357  -2.8274  -2.8067  -2.8013  -2.7904  -2.7670  -2.7539  -2.7203
    -2.7120  -2.6985  -2.6861  -2.6675  -2.6498  -2.6432  -2.6175  -2.6041
    -2.5868  -2.5814  -2.5491  -2.5145  -2.4991  -2.4960  -2.4273  -2.4189
    -2.4143  -2.3945  -2.3777  -2.0423

     highest occupied level (ev):    -2.0423

!    total energy              =   -4295.35069977 Ry
     estimated scf accuracy    <          2.2E-12 Ry

     convergence has been achieved in  15 iterations
     charge density from previous step

     total cpu time spent up to now is    15956.0 secs

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  6.31E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is    15983.6 secs

     total energy              =   -4295.35054284 Ry
     estimated scf accuracy    <       0.00006876 Ry

     iteration #  2     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.88E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is    15999.3 secs

     total energy              =   -4295.35055752 Ry
     estimated scf accuracy    <       0.00000799 Ry

     iteration #  3     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.99E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is    16016.0 secs

     total energy              =   -4295.35055938 Ry
     estimated scf accuracy    <       0.00000117 Ry

     iteration #  4     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.17E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is    16031.5 secs

     total energy              =   -4295.35055960 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  5     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.56E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is    16047.6 secs

     total energy              =   -4295.35055960 Ry
     estimated scf accuracy    <          9.0E-09 Ry

     iteration #  6     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.96E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is    16063.7 secs

     total energy              =   -4295.35055960 Ry
     estimated scf accuracy    <          1.1E-09 Ry

     iteration #  7     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.10E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is    16079.4 secs

     total energy              =   -4295.35055960 Ry
     estimated scf accuracy    <          9.6E-11 Ry

     iteration #  8     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is    16091.3 secs

     total energy              =   -4295.35055960 Ry
     estimated scf accuracy    <          2.5E-11 Ry

     iteration #  9     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is    16102.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (124544 PWs)   bands (ev):

   -22.4694 -22.3554 -22.1483 -22.1289 -21.9850 -21.9269 -21.9105 -21.8089
   -21.8006 -21.7940 -21.7879 -21.7611 -21.7501 -21.7364 -21.7091 -21.6820
   -21.6743 -21.6326 -21.6154 -21.5983 -21.5690 -21.5546 -21.5261 -21.5012
   -21.4912 -21.4752 -21.4396 -21.4296 -21.4259 -21.4136 -21.3919 -21.3877
   -21.3749 -21.3594 -21.3564 -21.3437 -21.3310 -21.3226 -21.3154 -21.2888
   -21.2766 -21.2617 -21.2535 -21.2208 -21.2192 -21.2076 -21.1975 -21.1812
   -21.1674 -21.1623 -21.1348 -21.1292 -21.1150 -21.0870 -21.0722 -21.0577
   -21.0397 -21.0228 -21.0151 -21.0033 -20.9904 -20.9857 -20.9704 -20.9587
   -20.9550 -20.9511 -20.9274 -20.9160 -20.9140 -20.9078 -20.9035 -20.8940
   -20.8621 -20.8411 -20.7925 -20.7878 -20.7827 -20.7716 -20.7593 -20.7551
   -20.7300 -20.7043 -20.7015 -20.6891 -20.6709 -20.6515 -20.6350 -20.6257
   -20.6189 -20.5861 -20.5737 -20.5577 -20.5533 -20.5302 -20.5238 -20.5185
   -20.4589 -20.4510 -20.4141 -20.4049 -20.3813 -20.3764 -20.3672 -20.3204
   -20.3134 -20.2866 -20.2658 -20.2469 -20.2317 -20.2156 -20.1428 -20.1305
   -20.1098 -20.0914 -20.0775 -20.0633 -20.0246 -20.0200 -20.0068 -19.9369
   -19.9300 -19.9240 -19.8547 -19.5920 -19.4592 -10.4155 -10.3912 -10.2789
   -10.0495  -9.8866  -9.8779  -9.8694  -9.7402  -9.7316  -9.7250  -9.6999
    -9.6753  -9.6623  -9.6610  -9.6379  -9.5980  -9.5618  -9.5402  -9.5301
    -9.5116  -9.4864  -9.4639  -9.4541  -9.4475  -9.4259  -9.4193  -9.3798
    -9.3605  -9.3572  -9.3311  -9.3285  -9.3250  -9.3169  -9.2918  -9.2887
    -9.2756  -9.2620  -9.2570  -9.2437  -9.2284  -9.2019  -9.1975  -9.1883
    -9.1780  -9.1650  -9.1582  -9.1382  -9.1166  -9.1106  -9.1007  -9.0848
    -9.0789  -9.0728  -9.0547  -9.0362  -9.0263  -9.0254  -9.0097  -9.0045
    -8.9762  -8.9651  -8.9501  -8.9293  -8.9100  -8.8987  -8.8838  -8.8729
    -8.8602  -8.8443  -8.8342  -8.8294  -8.8212  -8.7778  -8.7463  -8.7368
    -8.7354  -8.7246  -8.7028  -8.6835  -8.6698  -8.6456  -8.6367  -8.6347
    -8.6198  -8.6077  -8.5866  -8.5784  -8.5748  -8.5569  -8.5464  -8.5375
    -8.5252  -8.5191  -8.5077  -8.4914  -8.4759  -8.4747  -8.4250  -8.4180
    -8.4056  -8.3732  -8.3679  -8.3586  -8.3400  -8.3153  -8.3079  -8.2949
    -8.2911  -8.2808  -8.2469  -8.2374  -8.2275  -8.2208  -8.1945  -8.1869
    -8.1777  -8.1315  -8.0543  -7.9618  -7.9325  -7.8843  -7.8025  -7.7947
    -7.6218  -7.2719  -7.1000  -7.0599  -6.9231  -6.8383  -6.8282  -6.7096
    -6.6864  -6.6634  -6.6263  -6.5669  -6.5384  -6.5054  -6.4845  -6.4611
    -6.4456  -6.4325  -6.4063  -6.3354  -6.3061  -6.2845  -6.2201  -6.2120
    -6.1937  -6.1619  -6.1607  -6.1450  -6.1293  -6.0894  -6.0608  -6.0328
    -6.0293  -6.0165  -5.9836  -5.9746  -5.9456  -5.9406  -5.9048  -5.8851
    -5.8753  -5.8445  -5.8180  -5.8122  -5.7792  -5.7642  -5.7206  -5.7140
    -5.7075  -5.7013  -5.6909  -5.6706  -5.6653  -5.6454  -5.6332  -5.6254
    -5.5934  -5.5765  -5.5558  -5.5244  -5.5114  -5.5018  -5.4802  -5.4541
    -5.4190  -5.4161  -5.4128  -5.3841  -5.3721  -5.3627  -5.3154  -5.2993
    -5.2944  -5.2683  -5.2470  -5.2373  -5.2187  -5.2038  -5.1763  -5.1338
    -5.1204  -5.1155  -5.0750  -5.0660  -5.0310  -5.0305  -5.0144  -5.0005
    -4.9854  -4.9718  -4.9370  -4.9169  -4.9115  -4.9081  -4.8912  -4.8693
    -4.8581  -4.8427  -4.8199  -4.8093  -4.7925  -4.7844  -4.7387  -4.7295
    -4.7141  -4.6874  -4.6724  -4.6460  -4.6002  -4.5755  -4.5662  -4.5385
    -4.5241  -4.4664  -4.4574  -4.4440  -4.4133  -4.4075  -4.3670  -4.3344
    -4.3161  -4.2972  -4.2806  -4.2244  -4.2005  -4.1691  -4.1491  -4.0947
    -4.0608  -4.0475  -4.0001  -3.9318  -3.8930  -3.8839  -3.8476  -3.8186
    -3.8072  -3.8000  -3.7773  -3.7728  -3.7637  -3.7578  -3.7428  -3.7379
    -3.7274  -3.7205  -3.7142  -3.6920  -3.6844  -3.6757  -3.6641  -3.6608
    -3.6529  -3.6292  -3.6269  -3.6228  -3.6071  -3.5931  -3.5762  -3.5547
    -3.5384  -3.5354  -3.5207  -3.5173  -3.5050  -3.4947  -3.4876  -3.4795
    -3.4720  -3.4656  -3.4520  -3.4497  -3.4397  -3.4376  -3.4300  -3.4155
    -3.4038  -3.3980  -3.3875  -3.3636  -3.3460  -3.3357  -3.3115  -3.3074
    -3.3013  -3.2952  -3.2847  -3.2713  -3.2648  -3.2506  -3.2426  -3.2383
    -3.2260  -3.2061  -3.2046  -3.1944  -3.1872  -3.1782  -3.1681  -3.1578
    -3.1527  -3.1366  -3.1319  -3.1121  -3.1011  -3.0977  -3.0816  -3.0643
    -3.0547  -3.0479  -3.0398  -3.0217  -3.0010  -2.9819  -2.9695  -2.9584
    -2.9511  -2.9204  -2.9047  -2.9011  -2.8954  -2.8845  -2.8649  -2.8459
    -2.8353  -2.8276  -2.8069  -2.8016  -2.7903  -2.7668  -2.7535  -2.7203
    -2.7119  -2.6988  -2.6861  -2.6673  -2.6497  -2.6431  -2.6171  -2.6041
    -2.5870  -2.5814  -2.5493  -2.5141  -2.4993  -2.4961  -2.4273  -2.4190
    -2.4144  -2.3938  -2.3769  -2.0425

     highest occupied level (ev):    -2.0425

!    total energy              =   -4295.35055960 Ry
     estimated scf accuracy    <          1.4E-12 Ry

     convergence has been achieved in   9 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   500.000000000000     
     zero_current :    245.19s CPU    247.98s WALL (      16 calls)
 ZERO CURRENT CALCULATED
     routine_zero :    245.19s CPU    247.98s WALL (      16 calls)
     calcolo_i    :    179.79s CPU    195.42s WALL (      16 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is    16130.3 secs

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  6.32E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is    16157.8 secs

     total energy              =   -4295.35038524 Ry
     estimated scf accuracy    <       0.00006871 Ry

     iteration #  2     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.87E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is    16173.4 secs

     total energy              =   -4295.35039990 Ry
     estimated scf accuracy    <       0.00000794 Ry

     iteration #  3     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.94E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is    16190.0 secs

     total energy              =   -4295.35040174 Ry
     estimated scf accuracy    <       0.00000117 Ry

     iteration #  4     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.17E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is    16205.6 secs

     total energy              =   -4295.35040196 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  5     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.78E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is    16221.5 secs

     total energy              =   -4295.35040197 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration #  6     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.13E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is    16236.9 secs

     total energy              =   -4295.35040197 Ry
     estimated scf accuracy    <          1.4E-09 Ry

     iteration #  7     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.37E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is    16252.5 secs

     total energy              =   -4295.35040197 Ry
     estimated scf accuracy    <          1.3E-10 Ry

     iteration #  8     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is    16264.3 secs

     total energy              =   -4295.35040197 Ry
     estimated scf accuracy    <          2.6E-11 Ry

     iteration #  9     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is    16274.9 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (124544 PWs)   bands (ev):

   -22.4696 -22.3560 -22.1468 -22.1306 -21.9871 -21.9250 -21.9115 -21.8084
   -21.7999 -21.7944 -21.7882 -21.7602 -21.7478 -21.7361 -21.7096 -21.6816
   -21.6742 -21.6327 -21.6158 -21.5989 -21.5695 -21.5551 -21.5263 -21.5008
   -21.4910 -21.4747 -21.4400 -21.4303 -21.4262 -21.4141 -21.3924 -21.3881
   -21.3754 -21.3598 -21.3566 -21.3438 -21.3314 -21.3227 -21.3154 -21.2887
   -21.2766 -21.2615 -21.2527 -21.2203 -21.2184 -21.2079 -21.1979 -21.1814
   -21.1676 -21.1622 -21.1353 -21.1289 -21.1145 -21.0870 -21.0720 -21.0579
   -21.0402 -21.0228 -21.0154 -21.0033 -20.9897 -20.9857 -20.9703 -20.9588
   -20.9550 -20.9509 -20.9274 -20.9154 -20.9135 -20.9073 -20.9032 -20.8935
   -20.8621 -20.8414 -20.7933 -20.7884 -20.7835 -20.7721 -20.7597 -20.7551
   -20.7307 -20.7045 -20.7017 -20.6898 -20.6720 -20.6519 -20.6351 -20.6255
   -20.6189 -20.5865 -20.5737 -20.5577 -20.5532 -20.5311 -20.5243 -20.5185
   -20.4586 -20.4516 -20.4132 -20.4042 -20.3815 -20.3757 -20.3662 -20.3205
   -20.3130 -20.2866 -20.2659 -20.2468 -20.2303 -20.2149 -20.1427 -20.1307
   -20.1103 -20.0905 -20.0766 -20.0614 -20.0243 -20.0198 -20.0053 -19.9364
   -19.9286 -19.9237 -19.8549 -19.5906 -19.4606 -10.4162 -10.3905 -10.2782
   -10.0473  -9.8856  -9.8767  -9.8686  -9.7398  -9.7325  -9.7259  -9.6994
    -9.6751  -9.6623  -9.6613  -9.6381  -9.5988  -9.5624  -9.5409  -9.5292
    -9.5118  -9.4859  -9.4631  -9.4550  -9.4476  -9.4254  -9.4186  -9.3796
    -9.3598  -9.3572  -9.3315  -9.3292  -9.3258  -9.3174  -9.2924  -9.2884
    -9.2762  -9.2621  -9.2571  -9.2437  -9.2285  -9.2013  -9.1976  -9.1878
    -9.1777  -9.1645  -9.1585  -9.1383  -9.1167  -9.1108  -9.1004  -9.0851
    -9.0792  -9.0731  -9.0553  -9.0368  -9.0269  -9.0255  -9.0098  -9.0047
    -8.9768  -8.9655  -8.9504  -8.9293  -8.9101  -8.8982  -8.8839  -8.8724
    -8.8605  -8.8441  -8.8342  -8.8292  -8.8214  -8.7782  -8.7461  -8.7363
    -8.7352  -8.7243  -8.7026  -8.6829  -8.6692  -8.6459  -8.6369  -8.6354
    -8.6197  -8.6074  -8.5866  -8.5781  -8.5747  -8.5571  -8.5463  -8.5372
    -8.5251  -8.5194  -8.5074  -8.4910  -8.4756  -8.4744  -8.4250  -8.4178
    -8.4056  -8.3738  -8.3683  -8.3589  -8.3395  -8.3153  -8.3076  -8.2955
    -8.2915  -8.2818  -8.2470  -8.2370  -8.2273  -8.2211  -8.1953  -8.1856
    -8.1776  -8.1313  -8.0553  -7.9618  -7.9332  -7.8849  -7.8028  -7.7944
    -7.6221  -7.2726  -7.1003  -7.0605  -6.9226  -6.8390  -6.8285  -6.7094
    -6.6864  -6.6637  -6.6265  -6.5671  -6.5384  -6.5054  -6.4844  -6.4610
    -6.4458  -6.4320  -6.4065  -6.3354  -6.3061  -6.2844  -6.2202  -6.2124
    -6.1939  -6.1618  -6.1609  -6.1449  -6.1292  -6.0894  -6.0610  -6.0329
    -6.0293  -6.0168  -5.9838  -5.9748  -5.9455  -5.9406  -5.9046  -5.8851
    -5.8754  -5.8446  -5.8178  -5.8121  -5.7794  -5.7642  -5.7206  -5.7139
    -5.7075  -5.7011  -5.6910  -5.6707  -5.6650  -5.6454  -5.6331  -5.6253
    -5.5934  -5.5767  -5.5559  -5.5245  -5.5115  -5.5020  -5.4802  -5.4542
    -5.4188  -5.4160  -5.4127  -5.3841  -5.3720  -5.3627  -5.3154  -5.2994
    -5.2944  -5.2683  -5.2472  -5.2372  -5.2186  -5.2037  -5.1761  -5.1338
    -5.1202  -5.1157  -5.0748  -5.0658  -5.0309  -5.0303  -5.0141  -5.0002
    -4.9851  -4.9717  -4.9369  -4.9170  -4.9113  -4.9080  -4.8912  -4.8694
    -4.8583  -4.8427  -4.8198  -4.8092  -4.7925  -4.7843  -4.7391  -4.7294
    -4.7137  -4.6876  -4.6725  -4.6460  -4.6002  -4.5753  -4.5659  -4.5382
    -4.5241  -4.4661  -4.4571  -4.4437  -4.4135  -4.4076  -4.3668  -4.3344
    -4.3163  -4.2971  -4.2803  -4.2243  -4.2003  -4.1690  -4.1491  -4.0945
    -4.0602  -4.0474  -4.0006  -3.9322  -3.8930  -3.8841  -3.8476  -3.8187
    -3.8070  -3.7998  -3.7768  -3.7728  -3.7638  -3.7574  -3.7427  -3.7379
    -3.7275  -3.7208  -3.7144  -3.6922  -3.6846  -3.6759  -3.6641  -3.6608
    -3.6531  -3.6294  -3.6270  -3.6227  -3.6072  -3.5932  -3.5761  -3.5548
    -3.5384  -3.5355  -3.5209  -3.5173  -3.5051  -3.4948  -3.4878  -3.4795
    -3.4721  -3.4656  -3.4519  -3.4498  -3.4398  -3.4377  -3.4299  -3.4156
    -3.4037  -3.3979  -3.3875  -3.3634  -3.3458  -3.3357  -3.3115  -3.3075
    -3.3011  -3.2950  -3.2845  -3.2709  -3.2648  -3.2507  -3.2427  -3.2382
    -3.2259  -3.2058  -3.2045  -3.1943  -3.1869  -3.1780  -3.1682  -3.1575
    -3.1525  -3.1365  -3.1318  -3.1120  -3.1006  -3.0975  -3.0814  -3.0642
    -3.0545  -3.0477  -3.0397  -3.0216  -3.0006  -2.9819  -2.9694  -2.9583
    -2.9510  -2.9204  -2.9046  -2.9014  -2.8953  -2.8842  -2.8649  -2.8456
    -2.8351  -2.8277  -2.8070  -2.8018  -2.7901  -2.7665  -2.7530  -2.7203
    -2.7117  -2.6990  -2.6861  -2.6671  -2.6496  -2.6431  -2.6167  -2.6041
    -2.5872  -2.5813  -2.5496  -2.5138  -2.4996  -2.4962  -2.4273  -2.4191
    -2.4144  -2.3930  -2.3761  -2.0427

     highest occupied level (ev):    -2.0427

!    total energy              =   -4295.35040197 Ry
     estimated scf accuracy    <          1.5E-12 Ry

     convergence has been achieved in   9 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   500.000000000000     
 check_charge   500.000000000000     
 check_charge   500.000000000000     
     hartree_curr :     89.58s CPU     94.91s WALL (      16 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      0.99s CPU      1.00s WALL (      16 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :   6777.04s CPU   7218.08s WALL (      46 calls)
     kohn-first   :      9.03s CPU      9.09s WALL (      46 calls)
     kohn-second  :      9.01s CPU      9.06s WALL (      46 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :   6924.64s CPU   7377.24s WALL (      47 calls)
     kohn-first   :      9.23s CPU      9.29s WALL (      47 calls)
     kohn-second  :      9.20s CPU      9.26s WALL (      47 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :   7075.21s CPU   7538.32s WALL (      48 calls)
     kohn-first   :      9.42s CPU      9.48s WALL (      48 calls)
     kohn-second  :      9.40s CPU      9.45s WALL (      48 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :   7399.65s CPU   7868.36s WALL (      16 calls)
 KOHN CURRENT CALCULATED
total energy current:   0.217091481352E-01 -0.131458499602E-01  0.152289290682E-01
center of mass velocity of type   1:   0.415239055013E-19  0.650023754342E-19  0.787789982875E-19
center of mass velocity of type   2:   0.260009501737E-19  0.807193677034E-19  0.663606340254E-19
 STEP       953520   92.1154812300000     
     charge density from previous step

     total cpu time spent up to now is    16781.9 secs

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  4.0

     total cpu time spent up to now is    16804.2 secs

     total energy              =   -4292.51552392 Ry
     estimated scf accuracy    <      11.38114073 Ry

     iteration #  2     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.14E-03,  avg # of iterations =  2.0

     total cpu time spent up to now is    16819.9 secs

     total energy              =   -4294.95863899 Ry
     estimated scf accuracy    <       1.15194018 Ry

     iteration #  3     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.15E-04,  avg # of iterations =  3.0

     total cpu time spent up to now is    16836.4 secs

     total energy              =   -4295.22396561 Ry
     estimated scf accuracy    <       0.17302060 Ry

     iteration #  4     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.73E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is    16852.0 secs

     total energy              =   -4295.25764318 Ry
     estimated scf accuracy    <       0.00586481 Ry

     iteration #  5     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.86E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is    16868.0 secs

     total energy              =   -4295.25840024 Ry
     estimated scf accuracy    <       0.00119944 Ry

     iteration #  6     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.20E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is    16884.0 secs

     total energy              =   -4295.25862446 Ry
     estimated scf accuracy    <       0.00012162 Ry

     iteration #  7     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.22E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is    16899.6 secs

     total energy              =   -4295.25864914 Ry
     estimated scf accuracy    <       0.00000841 Ry

     iteration #  8     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.41E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is    16916.4 secs

     total energy              =   -4295.25865060 Ry
     estimated scf accuracy    <       0.00000257 Ry

     iteration #  9     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.57E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is    16931.4 secs

     total energy              =   -4295.25865106 Ry
     estimated scf accuracy    <       0.00000013 Ry

     iteration # 10     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.29E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is    16948.6 secs

     total energy              =   -4295.25865110 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration # 11     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.92E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is    16964.1 secs

     total energy              =   -4295.25865110 Ry
     estimated scf accuracy    <          4.6E-09 Ry

     iteration # 12     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.63E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is    16980.0 secs

     total energy              =   -4295.25865110 Ry
     estimated scf accuracy    <          3.2E-10 Ry

     iteration # 13     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is    16993.7 secs

     total energy              =   -4295.25865110 Ry
     estimated scf accuracy    <          7.2E-11 Ry

     iteration # 14     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is    17005.4 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (124544 PWs)   bands (ev):

   -22.4391 -22.2525 -22.1551 -22.1460 -22.1331 -22.0952 -21.9703 -21.9423
   -21.9304 -21.9231 -21.8744 -21.8701 -21.7953 -21.7597 -21.7549 -21.7411
   -21.7159 -21.6909 -21.6623 -21.6588 -21.5683 -21.5495 -21.5242 -21.5164
   -21.4976 -21.4710 -21.4479 -21.4393 -21.4289 -21.4069 -21.3850 -21.3632
   -21.3627 -21.3465 -21.3251 -21.3168 -21.3087 -21.2942 -21.2880 -21.2783
   -21.2709 -21.2375 -21.2163 -21.2126 -21.2048 -21.1934 -21.1759 -21.1517
   -21.1417 -21.1143 -21.1089 -21.1022 -21.0913 -21.0670 -21.0542 -21.0480
   -21.0266 -21.0178 -20.9924 -20.9893 -20.9836 -20.9750 -20.9433 -20.9295
   -20.8974 -20.8833 -20.8731 -20.8418 -20.8289 -20.8188 -20.8089 -20.7963
   -20.7932 -20.7633 -20.7537 -20.7224 -20.7141 -20.7045 -20.6849 -20.6613
   -20.6572 -20.6533 -20.6434 -20.6368 -20.6297 -20.6206 -20.6080 -20.6001
   -20.5784 -20.5514 -20.5406 -20.5334 -20.5209 -20.4728 -20.4445 -20.4394
   -20.4225 -20.3903 -20.3808 -20.3633 -20.3452 -20.3156 -20.3069 -20.2918
   -20.2511 -20.2269 -20.1960 -20.1639 -20.1574 -20.1553 -20.1396 -20.1329
   -20.0643 -20.0449 -19.9565 -19.9436 -19.9236 -19.9093 -19.8975 -19.8573
   -19.8088 -19.6415 -19.6367 -19.5860 -19.3857 -10.2419 -10.2119 -10.1119
   -10.0382 -10.0161  -9.9050  -9.8410  -9.8385  -9.7849  -9.7696  -9.7637
    -9.7392  -9.7321  -9.6520  -9.6358  -9.6264  -9.5988  -9.5734  -9.5533
    -9.5482  -9.5080  -9.4920  -9.4874  -9.4764  -9.4733  -9.4620  -9.4380
    -9.4251  -9.4236  -9.4050  -9.3850  -9.3804  -9.3653  -9.3497  -9.3458
    -9.3235  -9.3083  -9.3064  -9.2908  -9.2867  -9.2734  -9.2424  -9.2172
    -9.1856  -9.1636  -9.1480  -9.1405  -9.1175  -9.0995  -9.0929  -9.0784
    -9.0564  -9.0372  -9.0262  -9.0075  -9.0012  -8.9811  -8.9617  -8.9560
    -8.9472  -8.9399  -8.9306  -8.9262  -8.9190  -8.9048  -8.8991  -8.8692
    -8.8597  -8.8542  -8.8139  -8.8053  -8.7776  -8.7626  -8.7540  -8.7387
    -8.7182  -8.7053  -8.6687  -8.6336  -8.6261  -8.5847  -8.5725  -8.5710
    -8.5620  -8.5534  -8.5354  -8.5293  -8.4970  -8.4858  -8.4776  -8.4701
    -8.4560  -8.4372  -8.4297  -8.3872  -8.3664  -8.3429  -8.3284  -8.3240
    -8.3017  -8.2975  -8.2666  -8.2498  -8.2386  -8.2325  -8.2094  -8.1902
    -8.1548  -8.1326  -8.1187  -8.1117  -8.0735  -8.0678  -8.0561  -8.0414
    -8.0313  -8.0201  -8.0053  -7.9533  -7.9438  -7.9295  -7.8927  -7.8581
    -7.6910  -7.4810  -7.4089  -7.0015  -6.9117  -6.8727  -6.8378  -6.8272
    -6.7425  -6.6790  -6.6352  -6.6156  -6.5975  -6.4884  -6.4689  -6.4598
    -6.4531  -6.4214  -6.3850  -6.3644  -6.3341  -6.3143  -6.3097  -6.2689
    -6.2521  -6.2330  -6.2120  -6.1784  -6.1539  -6.1514  -6.1170  -6.1059
    -6.0782  -6.0520  -6.0235  -5.9931  -5.9792  -5.9118  -5.9055  -5.8951
    -5.8873  -5.8566  -5.8265  -5.8211  -5.7913  -5.7741  -5.7583  -5.7422
    -5.7288  -5.6856  -5.6539  -5.6305  -5.6239  -5.6177  -5.5986  -5.5840
    -5.5804  -5.5249  -5.5225  -5.5091  -5.5015  -5.4892  -5.4594  -5.4520
    -5.4241  -5.3716  -5.3643  -5.3474  -5.3310  -5.3096  -5.3030  -5.2847
    -5.2830  -5.2653  -5.2549  -5.2176  -5.1727  -5.1645  -5.1480  -5.1322
    -5.1012  -5.0610  -5.0370  -5.0257  -5.0142  -4.9869  -4.9808  -4.9639
    -4.9458  -4.9355  -4.9076  -4.8982  -4.8847  -4.8732  -4.8605  -4.8583
    -4.8424  -4.8296  -4.8114  -4.8043  -4.7934  -4.7776  -4.7483  -4.7424
    -4.7275  -4.7095  -4.6708  -4.6341  -4.6202  -4.5751  -4.5565  -4.5333
    -4.5062  -4.4901  -4.4763  -4.4266  -4.4146  -4.3763  -4.3561  -4.3413
    -4.3164  -4.3036  -4.2649  -4.2498  -4.1955  -4.1537  -4.1292  -4.1012
    -4.0563  -4.0380  -4.0206  -3.9647  -3.9265  -3.9178  -3.8984  -3.8911
    -3.8812  -3.8548  -3.8410  -3.8298  -3.8155  -3.8053  -3.7890  -3.7797
    -3.7755  -3.7401  -3.7204  -3.6907  -3.6851  -3.6753  -3.6653  -3.6510
    -3.6407  -3.6274  -3.6089  -3.5982  -3.5825  -3.5654  -3.5523  -3.5486
    -3.5233  -3.5183  -3.5086  -3.5004  -3.4940  -3.4785  -3.4679  -3.4575
    -3.4449  -3.4417  -3.4333  -3.4301  -3.4175  -3.3984  -3.3921  -3.3832
    -3.3805  -3.3679  -3.3565  -3.3409  -3.3360  -3.3319  -3.3288  -3.3088
    -3.2931  -3.2780  -3.2703  -3.2643  -3.2593  -3.2500  -3.2427  -3.2214
    -3.2191  -3.2086  -3.1978  -3.1759  -3.1600  -3.1494  -3.1286  -3.1204
    -3.1153  -3.0995  -3.0812  -3.0705  -3.0612  -3.0467  -3.0365  -3.0059
    -2.9961  -2.9875  -2.9759  -2.9587  -2.9428  -2.9394  -2.9355  -2.9295
    -2.9194  -2.9181  -2.9080  -2.8959  -2.8865  -2.8797  -2.8507  -2.8468
    -2.8363  -2.8053  -2.7915  -2.7785  -2.7743  -2.7610  -2.7589  -2.7461
    -2.7370  -2.7216  -2.6936  -2.6903  -2.6780  -2.6645  -2.6214  -2.6012
    -2.5234  -2.4825  -2.4696  -2.4289  -2.3807  -2.3758  -2.3519  -2.2945
    -2.2426  -2.1515  -2.1147  -2.0876

     highest occupied level (ev):    -2.0876

!    total energy              =   -4295.25865110 Ry
     estimated scf accuracy    <          4.9E-12 Ry

     convergence has been achieved in  14 iterations
     charge density from previous step

     total cpu time spent up to now is    17006.1 secs

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  5.97E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is    17033.6 secs

     total energy              =   -4295.25825983 Ry
     estimated scf accuracy    <       0.00006527 Ry

     iteration #  2     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.53E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is    17049.4 secs

     total energy              =   -4295.25827356 Ry
     estimated scf accuracy    <       0.00000830 Ry

     iteration #  3     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.30E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is    17065.8 secs

     total energy              =   -4295.25827554 Ry
     estimated scf accuracy    <       0.00000122 Ry

     iteration #  4     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.22E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is    17081.3 secs

     total energy              =   -4295.25827577 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  5     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.73E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is    17098.1 secs

     total energy              =   -4295.25827577 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  6     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.67E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is    17113.3 secs

     total energy              =   -4295.25827578 Ry
     estimated scf accuracy    <          1.8E-09 Ry

     iteration #  7     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.77E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is    17129.6 secs

     total energy              =   -4295.25827578 Ry
     estimated scf accuracy    <          1.8E-10 Ry

     iteration #  8     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is    17141.5 secs

     total energy              =   -4295.25827578 Ry
     estimated scf accuracy    <          3.4E-11 Ry

     iteration #  9     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is    17152.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (124544 PWs)   bands (ev):

   -22.4389 -22.2535 -22.1545 -22.1445 -22.1342 -22.0945 -21.9711 -21.9429
   -21.9297 -21.9225 -21.8744 -21.8699 -21.7953 -21.7595 -21.7540 -21.7405
   -21.7135 -21.6897 -21.6629 -21.6596 -21.5681 -21.5497 -21.5245 -21.5174
   -21.4989 -21.4701 -21.4480 -21.4389 -21.4288 -21.4064 -21.3851 -21.3642
   -21.3636 -21.3469 -21.3252 -21.3169 -21.3086 -21.2942 -21.2879 -21.2780
   -21.2708 -21.2381 -21.2165 -21.2132 -21.2050 -21.1941 -21.1761 -21.1518
   -21.1420 -21.1139 -21.1089 -21.1020 -21.0911 -21.0668 -21.0541 -21.0480
   -21.0274 -21.0179 -20.9911 -20.9887 -20.9840 -20.9756 -20.9436 -20.9293
   -20.8980 -20.8832 -20.8729 -20.8421 -20.8292 -20.8185 -20.8074 -20.7962
   -20.7912 -20.7636 -20.7537 -20.7216 -20.7139 -20.7040 -20.6847 -20.6611
   -20.6569 -20.6527 -20.6429 -20.6367 -20.6296 -20.6197 -20.6082 -20.6001
   -20.5781 -20.5518 -20.5405 -20.5337 -20.5218 -20.4732 -20.4451 -20.4398
   -20.4223 -20.3904 -20.3814 -20.3639 -20.3438 -20.3160 -20.3071 -20.2918
   -20.2504 -20.2269 -20.1955 -20.1648 -20.1600 -20.1557 -20.1394 -20.1329
   -20.0654 -20.0453 -19.9572 -19.9435 -19.9218 -19.9091 -19.8973 -19.8585
   -19.8069 -19.6426 -19.6381 -19.5853 -19.3827 -10.2409 -10.2129 -10.1131
   -10.0389 -10.0147  -9.9041  -9.8411  -9.8377  -9.7857  -9.7686  -9.7641
    -9.7414  -9.7328  -9.6523  -9.6366  -9.6273  -9.6004  -9.5744  -9.5530
    -9.5482  -9.5082  -9.4916  -9.4876  -9.4760  -9.4733  -9.4622  -9.4380
    -9.4246  -9.4236  -9.4050  -9.3848  -9.3802  -9.3655  -9.3493  -9.3458
    -9.3235  -9.3074  -9.3059  -9.2910  -9.2863  -9.2736  -9.2431  -9.2166
    -9.1850  -9.1637  -9.1478  -9.1408  -9.1175  -9.1000  -9.0933  -9.0790
    -9.0562  -9.0373  -9.0262  -9.0073  -9.0010  -8.9808  -8.9612  -8.9557
    -8.9473  -8.9399  -8.9303  -8.9261  -8.9190  -8.9043  -8.8991  -8.8689
    -8.8597  -8.8544  -8.8137  -8.8054  -8.7787  -8.7627  -8.7540  -8.7392
    -8.7182  -8.7057  -8.6687  -8.6332  -8.6258  -8.5848  -8.5725  -8.5701
    -8.5621  -8.5527  -8.5356  -8.5294  -8.4966  -8.4855  -8.4777  -8.4695
    -8.4553  -8.4369  -8.4295  -8.3868  -8.3665  -8.3427  -8.3280  -8.3235
    -8.3015  -8.2985  -8.2671  -8.2493  -8.2386  -8.2337  -8.2092  -8.1898
    -8.1541  -8.1327  -8.1179  -8.1110  -8.0737  -8.0679  -8.0553  -8.0414
    -8.0305  -8.0190  -8.0041  -7.9526  -7.9432  -7.9290  -7.8937  -7.8585
    -7.6904  -7.4815  -7.4092  -7.0015  -6.9123  -6.8728  -6.8379  -6.8268
    -6.7432  -6.6790  -6.6354  -6.6154  -6.5973  -6.4886  -6.4688  -6.4599
    -6.4532  -6.4215  -6.3850  -6.3642  -6.3339  -6.3147  -6.3093  -6.2689
    -6.2522  -6.2330  -6.2122  -6.1785  -6.1539  -6.1512  -6.1169  -6.1060
    -6.0781  -6.0522  -6.0234  -5.9931  -5.9790  -5.9119  -5.9054  -5.8953
    -5.8874  -5.8567  -5.8266  -5.8213  -5.7914  -5.7741  -5.7583  -5.7422
    -5.7289  -5.6854  -5.6538  -5.6305  -5.6238  -5.6175  -5.5985  -5.5841
    -5.5803  -5.5247  -5.5225  -5.5088  -5.5010  -5.4892  -5.4596  -5.4521
    -5.4243  -5.3717  -5.3645  -5.3476  -5.3311  -5.3094  -5.3030  -5.2847
    -5.2830  -5.2654  -5.2548  -5.2175  -5.1727  -5.1643  -5.1478  -5.1320
    -5.1011  -5.0610  -5.0370  -5.0255  -5.0142  -4.9867  -4.9806  -4.9639
    -4.9459  -4.9357  -4.9075  -4.8982  -4.8848  -4.8734  -4.8606  -4.8581
    -4.8424  -4.8297  -4.8116  -4.8046  -4.7934  -4.7777  -4.7488  -4.7426
    -4.7273  -4.7093  -4.6707  -4.6342  -4.6203  -4.5749  -4.5571  -4.5336
    -4.5063  -4.4899  -4.4760  -4.4266  -4.4146  -4.3762  -4.3560  -4.3412
    -4.3166  -4.3037  -4.2649  -4.2501  -4.1954  -4.1537  -4.1296  -4.1012
    -4.0561  -4.0382  -4.0203  -3.9647  -3.9265  -3.9178  -3.8985  -3.8912
    -3.8815  -3.8553  -3.8410  -3.8298  -3.8156  -3.8053  -3.7892  -3.7798
    -3.7757  -3.7402  -3.7201  -3.6905  -3.6851  -3.6752  -3.6652  -3.6508
    -3.6405  -3.6274  -3.6089  -3.5983  -3.5824  -3.5652  -3.5522  -3.5486
    -3.5235  -3.5182  -3.5086  -3.5003  -3.4941  -3.4786  -3.4683  -3.4573
    -3.4448  -3.4415  -3.4337  -3.4300  -3.4176  -3.3984  -3.3922  -3.3832
    -3.3806  -3.3680  -3.3564  -3.3409  -3.3363  -3.3322  -3.3287  -3.3087
    -3.2933  -3.2780  -3.2705  -3.2642  -3.2592  -3.2499  -3.2427  -3.2216
    -3.2192  -3.2088  -3.1981  -3.1760  -3.1599  -3.1492  -3.1283  -3.1205
    -3.1155  -3.0995  -3.0813  -3.0705  -3.0612  -3.0462  -3.0368  -3.0060
    -2.9960  -2.9876  -2.9759  -2.9588  -2.9429  -2.9395  -2.9356  -2.9294
    -2.9194  -2.9180  -2.9080  -2.8958  -2.8862  -2.8796  -2.8507  -2.8468
    -2.8364  -2.8056  -2.7917  -2.7789  -2.7745  -2.7606  -2.7589  -2.7461
    -2.7368  -2.7221  -2.6939  -2.6905  -2.6783  -2.6647  -2.6217  -2.6013
    -2.5230  -2.4823  -2.4693  -2.4281  -2.3807  -2.3758  -2.3515  -2.2943
    -2.2431  -2.1504  -2.1147  -2.0863

     highest occupied level (ev):    -2.0863

!    total energy              =   -4295.25827578 Ry
     estimated scf accuracy    <          2.0E-12 Ry

     convergence has been achieved in   9 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   500.000000000000     
     zero_current :    260.52s CPU    263.48s WALL (      17 calls)
 ZERO CURRENT CALCULATED
     routine_zero :    260.52s CPU    263.48s WALL (      17 calls)
     calcolo_i    :    191.08s CPU    207.63s WALL (      17 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is    17180.6 secs

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  5.97E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is    17208.2 secs

     total energy              =   -4295.25786747 Ry
     estimated scf accuracy    <       0.00006530 Ry

     iteration #  2     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.53E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is    17224.0 secs

     total energy              =   -4295.25788120 Ry
     estimated scf accuracy    <       0.00000833 Ry

     iteration #  3     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.33E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is    17240.4 secs

     total energy              =   -4295.25788319 Ry
     estimated scf accuracy    <       0.00000122 Ry

     iteration #  4     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.22E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is    17255.7 secs

     total energy              =   -4295.25788342 Ry
     estimated scf accuracy    <       0.00000004 Ry

     iteration #  5     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.73E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is    17272.6 secs

     total energy              =   -4295.25788343 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  6     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.67E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is    17287.7 secs

     total energy              =   -4295.25788343 Ry
     estimated scf accuracy    <          1.8E-09 Ry

     iteration #  7     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.77E-13,  avg # of iterations =  4.0

     total cpu time spent up to now is    17304.1 secs

     total energy              =   -4295.25788343 Ry
     estimated scf accuracy    <          1.8E-10 Ry

     iteration #  8     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is    17316.0 secs

     total energy              =   -4295.25788343 Ry
     estimated scf accuracy    <          3.4E-11 Ry

     iteration #  9     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is    17326.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (124544 PWs)   bands (ev):

   -22.4388 -22.2544 -22.1538 -22.1430 -22.1353 -22.0938 -21.9720 -21.9437
   -21.9290 -21.9219 -21.8747 -21.8694 -21.7953 -21.7594 -21.7530 -21.7399
   -21.7110 -21.6885 -21.6636 -21.6603 -21.5679 -21.5500 -21.5248 -21.5185
   -21.5003 -21.4693 -21.4480 -21.4384 -21.4287 -21.4059 -21.3853 -21.3653
   -21.3645 -21.3472 -21.3253 -21.3170 -21.3085 -21.2941 -21.2879 -21.2776
   -21.2707 -21.2387 -21.2168 -21.2138 -21.2051 -21.1948 -21.1763 -21.1520
   -21.1421 -21.1135 -21.1089 -21.1019 -21.0909 -21.0667 -21.0541 -21.0480
   -21.0282 -21.0181 -20.9905 -20.9874 -20.9842 -20.9761 -20.9438 -20.9291
   -20.8986 -20.8832 -20.8726 -20.8423 -20.8295 -20.8183 -20.8059 -20.7960
   -20.7893 -20.7639 -20.7536 -20.7208 -20.7137 -20.7034 -20.6846 -20.6610
   -20.6567 -20.6521 -20.6424 -20.6365 -20.6294 -20.6187 -20.6083 -20.6000
   -20.5777 -20.5521 -20.5403 -20.5339 -20.5226 -20.4735 -20.4457 -20.4403
   -20.4221 -20.3905 -20.3820 -20.3645 -20.3424 -20.3164 -20.3072 -20.2918
   -20.2496 -20.2270 -20.1949 -20.1658 -20.1628 -20.1557 -20.1391 -20.1329
   -20.0667 -20.0455 -19.9580 -19.9435 -19.9201 -19.9087 -19.8971 -19.8598
   -19.8049 -19.6438 -19.6395 -19.5846 -19.3798 -10.2399 -10.2139 -10.1143
   -10.0396 -10.0132  -9.9032  -9.8411  -9.8369  -9.7865  -9.7676  -9.7644
    -9.7436  -9.7335  -9.6526  -9.6373  -9.6281  -9.6021  -9.5754  -9.5527
    -9.5482  -9.5084  -9.4912  -9.4879  -9.4756  -9.4732  -9.4624  -9.4379
    -9.4242  -9.4235  -9.4050  -9.3847  -9.3800  -9.3658  -9.3489  -9.3458
    -9.3234  -9.3066  -9.3053  -9.2912  -9.2858  -9.2739  -9.2438  -9.2159
    -9.1844  -9.1637  -9.1477  -9.1411  -9.1175  -9.1006  -9.0939  -9.0794
    -9.0560  -9.0373  -9.0262  -9.0072  -9.0008  -8.9805  -8.9607  -8.9554
    -8.9474  -8.9399  -8.9299  -8.9260  -8.9189  -8.9038  -8.8990  -8.8686
    -8.8597  -8.8544  -8.8135  -8.8054  -8.7797  -8.7627  -8.7541  -8.7397
    -8.7182  -8.7061  -8.6688  -8.6329  -8.6255  -8.5850  -8.5725  -8.5693
    -8.5622  -8.5521  -8.5358  -8.5294  -8.4963  -8.4852  -8.4777  -8.4689
    -8.4545  -8.4365  -8.4293  -8.3864  -8.3665  -8.3426  -8.3276  -8.3229
    -8.3014  -8.2996  -8.2676  -8.2488  -8.2387  -8.2349  -8.2089  -8.1894
    -8.1534  -8.1327  -8.1172  -8.1104  -8.0739  -8.0680  -8.0546  -8.0413
    -8.0298  -8.0179  -8.0029  -7.9520  -7.9425  -7.9285  -7.8946  -7.8588
    -7.6899  -7.4819  -7.4096  -7.0015  -6.9129  -6.8729  -6.8380  -6.8265
    -6.7439  -6.6790  -6.6357  -6.6152  -6.5971  -6.4889  -6.4687  -6.4599
    -6.4532  -6.4215  -6.3850  -6.3639  -6.3337  -6.3150  -6.3090  -6.2689
    -6.2524  -6.2330  -6.2124  -6.1785  -6.1540  -6.1510  -6.1168  -6.1061
    -6.0780  -6.0524  -6.0233  -5.9930  -5.9789  -5.9120  -5.9053  -5.8955
    -5.8875  -5.8568  -5.8267  -5.8214  -5.7915  -5.7741  -5.7582  -5.7423
    -5.7289  -5.6853  -5.6537  -5.6304  -5.6237  -5.6173  -5.5984  -5.5842
    -5.5803  -5.5246  -5.5224  -5.5085  -5.5005  -5.4892  -5.4598  -5.4521
    -5.4245  -5.3717  -5.3647  -5.3478  -5.3311  -5.3092  -5.3030  -5.2848
    -5.2830  -5.2655  -5.2548  -5.2173  -5.1726  -5.1641  -5.1477  -5.1318
    -5.1010  -5.0610  -5.0369  -5.0254  -5.0143  -4.9865  -4.9804  -4.9639
    -4.9460  -4.9359  -4.9075  -4.8982  -4.8848  -4.8737  -4.8606  -4.8580
    -4.8425  -4.8298  -4.8117  -4.8048  -4.7933  -4.7779  -4.7493  -4.7428
    -4.7271  -4.7092  -4.6705  -4.6343  -4.6204  -4.5746  -4.5577  -4.5338
    -4.5064  -4.4897  -4.4758  -4.4266  -4.4146  -4.3761  -4.3560  -4.3412
    -4.3167  -4.3037  -4.2650  -4.2504  -4.1952  -4.1538  -4.1300  -4.1012
    -4.0559  -4.0384  -4.0199  -3.9647  -3.9266  -3.9177  -3.8987  -3.8914
    -3.8819  -3.8559  -3.8409  -3.8299  -3.8156  -3.8052  -3.7893  -3.7798
    -3.7758  -3.7403  -3.7197  -3.6904  -3.6851  -3.6751  -3.6651  -3.6505
    -3.6403  -3.6273  -3.6089  -3.5983  -3.5823  -3.5650  -3.5522  -3.5487
    -3.5237  -3.5181  -3.5086  -3.5002  -3.4941  -3.4787  -3.4686  -3.4571
    -3.4448  -3.4413  -3.4341  -3.4300  -3.4178  -3.3985  -3.3923  -3.3831
    -3.3807  -3.3681  -3.3562  -3.3410  -3.3366  -3.3325  -3.3287  -3.3087
    -3.2935  -3.2780  -3.2707  -3.2641  -3.2591  -3.2498  -3.2428  -3.2217
    -3.2194  -3.2090  -3.1983  -3.1762  -3.1598  -3.1490  -3.1281  -3.1206
    -3.1157  -3.0996  -3.0814  -3.0705  -3.0611  -3.0456  -3.0372  -3.0061
    -2.9960  -2.9877  -2.9759  -2.9588  -2.9430  -2.9397  -2.9358  -2.9292
    -2.9195  -2.9179  -2.9081  -2.8957  -2.8858  -2.8794  -2.8506  -2.8468
    -2.8365  -2.8058  -2.7918  -2.7793  -2.7746  -2.7603  -2.7589  -2.7460
    -2.7367  -2.7225  -2.6942  -2.6908  -2.6785  -2.6649  -2.6221  -2.6014
    -2.5226  -2.4822  -2.4690  -2.4274  -2.3806  -2.3758  -2.3511  -2.2940
    -2.2436  -2.1493  -2.1147  -2.0850

     highest occupied level (ev):    -2.0850

!    total energy              =   -4295.25788343 Ry
     estimated scf accuracy    <          1.9E-12 Ry

     convergence has been achieved in   9 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   500.000000000000     
 check_charge   500.000000000001     
 check_charge   500.000000000000     
     hartree_curr :     95.20s CPU    100.86s WALL (      17 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      1.06s CPU      1.07s WALL (      17 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :   7220.43s CPU   7693.57s WALL (      49 calls)
     kohn-first   :      9.62s CPU      9.68s WALL (      49 calls)
     kohn-second  :      9.59s CPU      9.65s WALL (      49 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :   7367.43s CPU   7851.55s WALL (      50 calls)
     kohn-first   :      9.82s CPU      9.88s WALL (      50 calls)
     kohn-second  :      9.79s CPU      9.85s WALL (      50 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :   7514.64s CPU   8009.41s WALL (      51 calls)
     kohn-first   :     10.01s CPU     10.07s WALL (      51 calls)
     kohn-second  :      9.98s CPU     10.04s WALL (      51 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :   7859.48s CPU   8360.20s WALL (      17 calls)
 KOHN CURRENT CALCULATED
total energy current:   0.761844483779E-02  0.410494544604E-03 -0.264178502264E-02
center of mass velocity of type   1:   0.702413728573E-19  0.477330876323E-19 -0.106332243994E-18
center of mass velocity of type   2:   0.624798951935E-19  0.620918213103E-20  0.100899209629E-19
 STEP       953552   92.1185774000000     
     charge density from previous step

     total cpu time spent up to now is    17828.0 secs

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-03,  avg # of iterations =  4.0

     total cpu time spent up to now is    17849.8 secs

     total energy              =   -4292.72441023 Ry
     estimated scf accuracy    <      10.72028281 Ry

     iteration #  2     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.07E-03,  avg # of iterations =  3.0

     total cpu time spent up to now is    17866.2 secs

     total energy              =   -4295.00443531 Ry
     estimated scf accuracy    <       1.14582089 Ry

     iteration #  3     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.15E-04,  avg # of iterations =  3.0

     total cpu time spent up to now is    17882.7 secs

     total energy              =   -4295.27032418 Ry
     estimated scf accuracy    <       0.19043995 Ry

     iteration #  4     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.90E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is    17898.5 secs

     total energy              =   -4295.30780969 Ry
     estimated scf accuracy    <       0.00883515 Ry

     iteration #  5     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.84E-07,  avg # of iterations =  4.0

     total cpu time spent up to now is    17915.4 secs

     total energy              =   -4295.30930985 Ry
     estimated scf accuracy    <       0.00403909 Ry

     iteration #  6     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.04E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is    17930.0 secs

     total energy              =   -4295.31012879 Ry
     estimated scf accuracy    <       0.00025965 Ry

     iteration #  7     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.60E-08,  avg # of iterations =  4.0

     total cpu time spent up to now is    17946.9 secs

     total energy              =   -4295.31019107 Ry
     estimated scf accuracy    <       0.00003924 Ry

     iteration #  8     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.92E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is    17962.1 secs

     total energy              =   -4295.31019761 Ry
     estimated scf accuracy    <       0.00000593 Ry

     iteration #  9     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.93E-10,  avg # of iterations =  4.0

     total cpu time spent up to now is    17978.5 secs

     total energy              =   -4295.31019878 Ry
     estimated scf accuracy    <       0.00000057 Ry

     iteration # 10     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.65E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is    17994.9 secs

     total energy              =   -4295.31019891 Ry
     estimated scf accuracy    <       0.00000010 Ry

     iteration # 11     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.61E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is    18010.6 secs

     total energy              =   -4295.31019892 Ry
     estimated scf accuracy    <          6.3E-09 Ry

     iteration # 12     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.28E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is    18027.6 secs

     total energy              =   -4295.31019893 Ry
     estimated scf accuracy    <          1.6E-09 Ry

     iteration # 13     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.55E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is    18042.3 secs

     total energy              =   -4295.31019893 Ry
     estimated scf accuracy    <          1.2E-10 Ry

     iteration # 14     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is    18054.1 secs

     total energy              =   -4295.31019893 Ry
     estimated scf accuracy    <          1.8E-11 Ry

     iteration # 15     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is    18064.8 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (124544 PWs)   bands (ev):

   -22.3771 -22.3135 -22.0825 -22.0050 -21.9888 -21.9247 -21.8955 -21.8758
   -21.8136 -21.7812 -21.7494 -21.7434 -21.7228 -21.6756 -21.6492 -21.6178
   -21.6059 -21.5786 -21.5738 -21.5653 -21.5243 -21.5130 -21.4928 -21.4918
   -21.4843 -21.4768 -21.4556 -21.4476 -21.4104 -21.3825 -21.3815 -21.3746
   -21.3579 -21.3392 -21.3358 -21.3225 -21.3193 -21.2944 -21.2744 -21.2543
   -21.2350 -21.2185 -21.1993 -21.1934 -21.1813 -21.1643 -21.1532 -21.1464
   -21.1360 -21.1294 -21.1199 -21.0799 -21.0770 -21.0606 -21.0521 -21.0447
   -21.0297 -21.0093 -21.0043 -20.9966 -20.9927 -20.9858 -20.9710 -20.9505
   -20.9416 -20.9247 -20.9100 -20.9001 -20.8888 -20.8797 -20.8728 -20.8598
   -20.8029 -20.8007 -20.7883 -20.7863 -20.7813 -20.7767 -20.7574 -20.7502
   -20.7458 -20.7346 -20.7293 -20.6999 -20.6814 -20.6659 -20.6546 -20.6117
   -20.6002 -20.5963 -20.5869 -20.5763 -20.5634 -20.5404 -20.5304 -20.5115
   -20.5004 -20.4943 -20.4731 -20.4600 -20.3991 -20.3617 -20.3607 -20.3332
   -20.3181 -20.3043 -20.2880 -20.2722 -20.2590 -20.2158 -20.1778 -20.1451
   -20.1379 -20.0691 -20.0138 -19.9764 -19.8210 -19.8069 -19.7962 -19.7483
   -19.5300 -19.4131 -19.3939 -19.1915 -19.0449 -10.3525 -10.2256 -10.0343
   -10.0282 -10.0204  -9.9598  -9.9420  -9.8786  -9.8684  -9.8067  -9.8000
    -9.7835  -9.7491  -9.6911  -9.6849  -9.6741  -9.5500  -9.5377  -9.5261
    -9.5235  -9.4925  -9.4800  -9.4636  -9.4321  -9.4105  -9.4088  -9.4006
    -9.3919  -9.3721  -9.3529  -9.3364  -9.3246  -9.2968  -9.2895  -9.2669
    -9.2523  -9.2436  -9.2283  -9.1933  -9.1915  -9.1456  -9.1294  -9.1103
    -9.0956  -9.0899  -9.0637  -9.0570  -9.0447  -9.0437  -9.0333  -9.0259
    -9.0118  -9.0014  -8.9948  -8.9805  -8.9527  -8.9473  -8.9360  -8.9062
    -8.9022  -8.8900  -8.8877  -8.8727  -8.8625  -8.8480  -8.8289  -8.8189
    -8.8084  -8.8015  -8.7977  -8.7729  -8.7563  -8.7416  -8.7125  -8.7015
    -8.6978  -8.6779  -8.6758  -8.6662  -8.6342  -8.6283  -8.6201  -8.5932
    -8.5763  -8.5623  -8.5569  -8.5558  -8.5392  -8.5220  -8.4828  -8.4701
    -8.4568  -8.4436  -8.4212  -8.4152  -8.3927  -8.3890  -8.3627  -8.3611
    -8.3498  -8.3314  -8.3247  -8.3228  -8.3202  -8.2868  -8.2451  -8.2117
    -8.2026  -8.1934  -8.1353  -8.1306  -8.0756  -8.0623  -7.9947  -7.9768
    -7.9655  -7.8848  -7.8763  -7.8534  -7.8016  -7.7769  -7.7664  -7.7263
    -7.6505  -7.6144  -7.3166  -7.1650  -7.0422  -6.9120  -6.8152  -6.7648
    -6.6898  -6.6809  -6.6586  -6.6402  -6.5773  -6.5378  -6.5252  -6.4648
    -6.4336  -6.4318  -6.4270  -6.3831  -6.3728  -6.3133  -6.2782  -6.2617
    -6.2472  -6.2138  -6.1707  -6.1538  -6.1267  -6.1198  -6.1053  -6.0820
    -6.0659  -6.0482  -6.0293  -6.0020  -5.9885  -5.9744  -5.9597  -5.9271
    -5.9009  -5.8711  -5.8591  -5.8309  -5.8118  -5.7973  -5.7716  -5.7416
    -5.7221  -5.7103  -5.6968  -5.6744  -5.6557  -5.6373  -5.6304  -5.6012
    -5.5967  -5.5773  -5.5556  -5.5071  -5.5032  -5.4876  -5.4687  -5.4497
    -5.4368  -5.4268  -5.4121  -5.3864  -5.3629  -5.3525  -5.3425  -5.3192
    -5.2976  -5.2775  -5.2630  -5.2506  -5.2434  -5.1837  -5.1646  -5.1541
    -5.1198  -5.1113  -5.0916  -5.0782  -5.0533  -5.0425  -5.0203  -5.0024
    -4.9779  -4.9628  -4.9474  -4.9424  -4.9071  -4.8799  -4.8621  -4.8439
    -4.8364  -4.8326  -4.8166  -4.7854  -4.7770  -4.7480  -4.7276  -4.7200
    -4.7034  -4.6743  -4.6407  -4.6179  -4.6103  -4.5791  -4.5717  -4.5417
    -4.5359  -4.4795  -4.4501  -4.4124  -4.4052  -4.3715  -4.3651  -4.3225
    -4.3093  -4.2716  -4.2339  -4.2095  -4.1778  -4.1083  -4.0796  -4.0480
    -4.0453  -4.0238  -3.9950  -3.9639  -3.9521  -3.9414  -3.9168  -3.8953
    -3.8437  -3.8232  -3.8211  -3.8108  -3.7857  -3.7781  -3.7608  -3.7552
    -3.7501  -3.7234  -3.7121  -3.6987  -3.6815  -3.6793  -3.6755  -3.6701
    -3.6496  -3.6420  -3.6325  -3.6074  -3.5959  -3.5945  -3.5803  -3.5752
    -3.5523  -3.5386  -3.5167  -3.5125  -3.4942  -3.4859  -3.4784  -3.4672
    -3.4594  -3.4321  -3.4296  -3.4124  -3.4029  -3.3998  -3.3858  -3.3760
    -3.3702  -3.3571  -3.3527  -3.3478  -3.3354  -3.3280  -3.3142  -3.3042
    -3.3007  -3.2942  -3.2764  -3.2695  -3.2622  -3.2462  -3.2316  -3.2302
    -3.2232  -3.2208  -3.2051  -3.1960  -3.1764  -3.1743  -3.1657  -3.1504
    -3.1372  -3.1314  -3.1256  -3.1151  -3.1086  -3.0875  -3.0798  -3.0767
    -3.0629  -3.0537  -3.0347  -3.0117  -3.0041  -2.9993  -2.9846  -2.9776
    -2.9688  -2.9521  -2.9495  -2.9122  -2.9011  -2.8902  -2.8708  -2.8581
    -2.8510  -2.8475  -2.8237  -2.7824  -2.7533  -2.7361  -2.7270  -2.7139
    -2.6973  -2.6823  -2.6740  -2.6672  -2.6460  -2.6261  -2.5987  -2.5765
    -2.5304  -2.5179  -2.4982  -2.3998  -2.3680  -2.3251  -2.3164  -2.2536
    -2.2108  -2.1048  -2.0054  -1.8973

     highest occupied level (ev):    -1.8973

!    total energy              =   -4295.31019893 Ry
     estimated scf accuracy    <          1.9E-12 Ry

     convergence has been achieved in  15 iterations
     charge density from previous step

     total cpu time spent up to now is    18065.5 secs

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  6.01E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is    18093.0 secs

     total energy              =   -4295.31035497 Ry
     estimated scf accuracy    <       0.00006598 Ry

     iteration #  2     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.60E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is    18108.7 secs

     total energy              =   -4295.31036884 Ry
     estimated scf accuracy    <       0.00000827 Ry

     iteration #  3     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.27E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is    18125.4 secs

     total energy              =   -4295.31037080 Ry
     estimated scf accuracy    <       0.00000120 Ry

     iteration #  4     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.20E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is    18140.8 secs

     total energy              =   -4295.31037102 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  5     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.35E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is    18157.3 secs

     total energy              =   -4295.31037103 Ry
     estimated scf accuracy    <          9.0E-09 Ry

     iteration #  6     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.97E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is    18173.2 secs

     total energy              =   -4295.31037103 Ry
     estimated scf accuracy    <          9.1E-10 Ry

     iteration #  7     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is    18189.2 secs

     total energy              =   -4295.31037103 Ry
     estimated scf accuracy    <          5.4E-11 Ry

     iteration #  8     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is    18200.9 secs

     total energy              =   -4295.31037103 Ry
     estimated scf accuracy    <          1.4E-11 Ry

     iteration #  9     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is    18211.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (124544 PWs)   bands (ev):

   -22.3769 -22.3136 -22.0834 -22.0033 -21.9905 -21.9247 -21.8967 -21.8777
   -21.8146 -21.7813 -21.7508 -21.7447 -21.7229 -21.6764 -21.6488 -21.6179
   -21.6050 -21.5793 -21.5753 -21.5658 -21.5237 -21.5128 -21.4941 -21.4916
   -21.4846 -21.4771 -21.4553 -21.4471 -21.4098 -21.3831 -21.3811 -21.3739
   -21.3579 -21.3388 -21.3350 -21.3226 -21.3194 -21.2945 -21.2744 -21.2546
   -21.2351 -21.2185 -21.1991 -21.1939 -21.1812 -21.1642 -21.1531 -21.1466
   -21.1358 -21.1294 -21.1197 -21.0798 -21.0767 -21.0603 -21.0516 -21.0441
   -21.0293 -21.0092 -21.0043 -20.9966 -20.9921 -20.9858 -20.9703 -20.9494
   -20.9413 -20.9243 -20.9099 -20.9006 -20.8892 -20.8799 -20.8732 -20.8602
   -20.8030 -20.8005 -20.7883 -20.7866 -20.7813 -20.7765 -20.7575 -20.7505
   -20.7456 -20.7339 -20.7293 -20.6999 -20.6821 -20.6660 -20.6541 -20.6116
   -20.5998 -20.5962 -20.5863 -20.5758 -20.5631 -20.5402 -20.5301 -20.5110
   -20.4998 -20.4931 -20.4726 -20.4585 -20.3990 -20.3616 -20.3605 -20.3335
   -20.3179 -20.3057 -20.2884 -20.2724 -20.2593 -20.2169 -20.1768 -20.1465
   -20.1387 -20.0698 -20.0141 -19.9765 -19.8216 -19.8074 -19.7971 -19.7487
   -19.5295 -19.4123 -19.3932 -19.1919 -19.0469 -10.3516 -10.2255 -10.0356
   -10.0296 -10.0219  -9.9607  -9.9411  -9.8794  -9.8683  -9.8073  -9.8004
    -9.7836  -9.7483  -9.6906  -9.6828  -9.6734  -9.5497  -9.5375  -9.5264
    -9.5226  -9.4925  -9.4795  -9.4638  -9.4322  -9.4104  -9.4085  -9.4009
    -9.3919  -9.3721  -9.3533  -9.3369  -9.3246  -9.2974  -9.2889  -9.2665
    -9.2521  -9.2432  -9.2275  -9.1930  -9.1916  -9.1462  -9.1292  -9.1091
    -9.0955  -9.0901  -9.0632  -9.0571  -9.0440  -9.0430  -9.0337  -9.0249
    -9.0117  -9.0016  -8.9945  -8.9803  -8.9525  -8.9479  -8.9353  -8.9059
    -8.9019  -8.8900  -8.8873  -8.8723  -8.8629  -8.8481  -8.8289  -8.8187
    -8.8059  -8.8008  -8.7975  -8.7727  -8.7561  -8.7417  -8.7122  -8.7011
    -8.6976  -8.6779  -8.6755  -8.6665  -8.6341  -8.6287  -8.6203  -8.5932
    -8.5767  -8.5626  -8.5568  -8.5556  -8.5392  -8.5217  -8.4829  -8.4704
    -8.4574  -8.4436  -8.4215  -8.4156  -8.3927  -8.3893  -8.3633  -8.3611
    -8.3497  -8.3321  -8.3245  -8.3228  -8.3203  -8.2872  -8.2461  -8.2126
    -8.2027  -8.1941  -8.1359  -8.1313  -8.0758  -8.0628  -7.9951  -7.9773
    -7.9659  -7.8843  -7.8770  -7.8534  -7.8019  -7.7768  -7.7664  -7.7273
    -7.6513  -7.6144  -7.3162  -7.1653  -7.0429  -6.9114  -6.8153  -6.7648
    -6.6896  -6.6807  -6.6591  -6.6400  -6.5774  -6.5382  -6.5255  -6.4646
    -6.4335  -6.4318  -6.4270  -6.3830  -6.3723  -6.3132  -6.2783  -6.2618
    -6.2476  -6.2138  -6.1709  -6.1537  -6.1271  -6.1201  -6.1054  -6.0824
    -6.0658  -6.0482  -6.0293  -6.0020  -5.9887  -5.9745  -5.9597  -5.9272
    -5.9011  -5.8713  -5.8595  -5.8309  -5.8117  -5.7974  -5.7717  -5.7416
    -5.7222  -5.7104  -5.6968  -5.6745  -5.6559  -5.6377  -5.6306  -5.6015
    -5.5966  -5.5778  -5.5557  -5.5070  -5.5033  -5.4881  -5.4685  -5.4495
    -5.4370  -5.4267  -5.4119  -5.3863  -5.3626  -5.3526  -5.3425  -5.3192
    -5.2977  -5.2776  -5.2631  -5.2506  -5.2435  -5.1839  -5.1647  -5.1544
    -5.1199  -5.1113  -5.0913  -5.0782  -5.0534  -5.0425  -5.0204  -5.0024
    -4.9780  -4.9627  -4.9472  -4.9423  -4.9071  -4.8800  -4.8621  -4.8441
    -4.8362  -4.8326  -4.8168  -4.7852  -4.7771  -4.7478  -4.7274  -4.7199
    -4.7034  -4.6740  -4.6407  -4.6178  -4.6104  -4.5792  -4.5715  -4.5416
    -4.5360  -4.4797  -4.4504  -4.4123  -4.4052  -4.3711  -4.3649  -4.3223
    -4.3093  -4.2713  -4.2340  -4.2101  -4.1781  -4.1077  -4.0796  -4.0484
    -4.0455  -4.0234  -3.9945  -3.9641  -3.9523  -3.9417  -3.9169  -3.8959
    -3.8435  -3.8233  -3.8211  -3.8103  -3.7858  -3.7785  -3.7608  -3.7553
    -3.7500  -3.7236  -3.7122  -3.6987  -3.6810  -3.6793  -3.6759  -3.6703
    -3.6497  -3.6420  -3.6327  -3.6074  -3.5959  -3.5946  -3.5799  -3.5754
    -3.5524  -3.5386  -3.5167  -3.5125  -3.4943  -3.4859  -3.4784  -3.4671
    -3.4592  -3.4318  -3.4296  -3.4122  -3.4031  -3.4000  -3.3862  -3.3759
    -3.3705  -3.3573  -3.3526  -3.3478  -3.3355  -3.3281  -3.3142  -3.3043
    -3.3008  -3.2942  -3.2763  -3.2695  -3.2621  -3.2461  -3.2315  -3.2303
    -3.2233  -3.2209  -3.2051  -3.1958  -3.1764  -3.1742  -3.1656  -3.1501
    -3.1372  -3.1311  -3.1252  -3.1150  -3.1084  -3.0870  -3.0796  -3.0765
    -3.0626  -3.0536  -3.0344  -3.0116  -3.0039  -2.9989  -2.9843  -2.9775
    -2.9688  -2.9520  -2.9493  -2.9119  -2.9011  -2.8902  -2.8707  -2.8583
    -2.8509  -2.8475  -2.8237  -2.7823  -2.7534  -2.7360  -2.7270  -2.7137
    -2.6971  -2.6822  -2.6740  -2.6672  -2.6462  -2.6266  -2.5989  -2.5769
    -2.5303  -2.5183  -2.4984  -2.4005  -2.3679  -2.3249  -2.3171  -2.2531
    -2.2112  -2.1048  -2.0065  -1.8976

     highest occupied level (ev):    -1.8976

!    total energy              =   -4295.31037103 Ry
     estimated scf accuracy    <          9.3E-13 Ry

     convergence has been achieved in   9 iterations
 ROUTINE_ZERO BEGINNING
 check_charge   500.000000000000     
     zero_current :    275.80s CPU    278.94s WALL (      18 calls)
 ZERO CURRENT CALCULATED
     routine_zero :    275.80s CPU    278.94s WALL (      18 calls)
     calcolo_i    :    202.38s CPU    219.82s WALL (      18 calls)
 IONIC CURRENT CALCULATED
     charge density from previous step

     total cpu time spent up to now is    18240.0 secs

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-07,  avg # of iterations =  2.0

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  5.99E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is    18267.3 secs

     total energy              =   -4295.31050876 Ry
     estimated scf accuracy    <       0.00006600 Ry

     iteration #  2     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.60E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is    18283.1 secs

     total energy              =   -4295.31052264 Ry
     estimated scf accuracy    <       0.00000828 Ry

     iteration #  3     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.28E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is    18299.6 secs

     total energy              =   -4295.31052461 Ry
     estimated scf accuracy    <       0.00000120 Ry

     iteration #  4     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.20E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is    18315.0 secs

     total energy              =   -4295.31052483 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration #  5     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.35E-12,  avg # of iterations =  3.0

     total cpu time spent up to now is    18331.4 secs

     total energy              =   -4295.31052483 Ry
     estimated scf accuracy    <          9.0E-09 Ry

     iteration #  6     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.97E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is    18347.2 secs

     total energy              =   -4295.31052483 Ry
     estimated scf accuracy    <          9.1E-10 Ry

     iteration #  7     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is    18363.0 secs

     total energy              =   -4295.31052483 Ry
     estimated scf accuracy    <          5.4E-11 Ry

     iteration #  8     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  2.0

     total cpu time spent up to now is    18374.6 secs

     total energy              =   -4295.31052483 Ry
     estimated scf accuracy    <          1.4E-11 Ry

     iteration #  9     ecut=    70.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-13,  avg # of iterations =  1.0

     total cpu time spent up to now is    18385.2 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (124544 PWs)   bands (ev):

   -22.3767 -22.3137 -22.0842 -22.0015 -21.9922 -21.9250 -21.8976 -21.8796
   -21.8155 -21.7815 -21.7522 -21.7460 -21.7230 -21.6772 -21.6484 -21.6180
   -21.6042 -21.5801 -21.5768 -21.5663 -21.5232 -21.5126 -21.4956 -21.4912
   -21.4850 -21.4775 -21.4549 -21.4466 -21.4093 -21.3837 -21.3806 -21.3732
   -21.3579 -21.3384 -21.3343 -21.3228 -21.3194 -21.2945 -21.2743 -21.2550
   -21.2351 -21.2185 -21.1989 -21.1943 -21.1810 -21.1641 -21.1530 -21.1467
   -21.1357 -21.1293 -21.1195 -21.0798 -21.0764 -21.0600 -21.0512 -21.0436
   -21.0289 -21.0092 -21.0043 -20.9965 -20.9915 -20.9859 -20.9697 -20.9483
   -20.9411 -20.9240 -20.9099 -20.9012 -20.8896 -20.8800 -20.8737 -20.8605
   -20.8030 -20.8003 -20.7884 -20.7868 -20.7812 -20.7762 -20.7576 -20.7507
   -20.7454 -20.7332 -20.7292 -20.7000 -20.6829 -20.6662 -20.6534 -20.6114
   -20.5994 -20.5962 -20.5857 -20.5752 -20.5628 -20.5400 -20.5298 -20.5105
   -20.4992 -20.4918 -20.4722 -20.4571 -20.3989 -20.3616 -20.3601 -20.3339
   -20.3178 -20.3071 -20.2887 -20.2726 -20.2596 -20.2180 -20.1759 -20.1480
   -20.1393 -20.0704 -20.0143 -19.9765 -19.8222 -19.8078 -19.7979 -19.7490
   -19.5289 -19.4116 -19.3924 -19.1922 -19.0489 -10.3507 -10.2254 -10.0369
   -10.0310 -10.0233  -9.9617  -9.9402  -9.8803  -9.8681  -9.8080  -9.8009
    -9.7837  -9.7474  -9.6902  -9.6806  -9.6727  -9.5494  -9.5373  -9.5267
    -9.5218  -9.4924  -9.4791  -9.4640  -9.4324  -9.4103  -9.4081  -9.4012
    -9.3919  -9.3721  -9.3536  -9.3374  -9.3245  -9.2979  -9.2883  -9.2662
    -9.2518  -9.2428  -9.2267  -9.1927  -9.1917  -9.1468  -9.1290  -9.1079
    -9.0953  -9.0903  -9.0628  -9.0571  -9.0434  -9.0421  -9.0341  -9.0239
    -9.0116  -9.0019  -8.9940  -8.9800  -8.9523  -8.9484  -8.9346  -8.9055
    -8.9016  -8.8901  -8.8869  -8.8719  -8.8634  -8.8481  -8.8290  -8.8184
    -8.8034  -8.8001  -8.7972  -8.7725  -8.7558  -8.7418  -8.7118  -8.7008
    -8.6974  -8.6781  -8.6751  -8.6668  -8.6341  -8.6290  -8.6204  -8.5933
    -8.5771  -8.5629  -8.5566  -8.5555  -8.5392  -8.5215  -8.4831  -8.4708
    -8.4579  -8.4437  -8.4217  -8.4160  -8.3927  -8.3897  -8.3638  -8.3611
    -8.3496  -8.3329  -8.3245  -8.3225  -8.3202  -8.2875  -8.2472  -8.2135
    -8.2028  -8.1947  -8.1365  -8.1319  -8.0760  -8.0632  -7.9955  -7.9778
    -7.9663  -7.8839  -7.8777  -7.8533  -7.8021  -7.7766  -7.7664  -7.7284
    -7.6521  -7.6143  -7.3157  -7.1656  -7.0435  -6.9107  -6.8154  -6.7648
    -6.6894  -6.6806  -6.6596  -6.6399  -6.5774  -6.5386  -6.5258  -6.4644
    -6.4335  -6.4319  -6.4270  -6.3829  -6.3718  -6.3132  -6.2785  -6.2620
    -6.2480  -6.2138  -6.1712  -6.1536  -6.1275  -6.1204  -6.1054  -6.0828
    -6.0658  -6.0483  -6.0293  -6.0020  -5.9888  -5.9747  -5.9597  -5.9272
    -5.9014  -5.8714  -5.8598  -5.8309  -5.8117  -5.7974  -5.7719  -5.7415
    -5.7222  -5.7105  -5.6967  -5.6746  -5.6562  -5.6381  -5.6309  -5.6017
    -5.5964  -5.5782  -5.5558  -5.5068  -5.5034  -5.4887  -5.4683  -5.4493
    -5.4371  -5.4266  -5.4117  -5.3863  -5.3624  -5.3527  -5.3424  -5.3192
    -5.2978  -5.2777  -5.2631  -5.2506  -5.2436  -5.1841  -5.1648  -5.1546
    -5.1201  -5.1114  -5.0911  -5.0782  -5.0535  -5.0425  -5.0205  -5.0024
    -4.9781  -4.9626  -4.9471  -4.9423  -4.9070  -4.8801  -4.8621  -4.8444
    -4.8361  -4.8325  -4.8170  -4.7850  -4.7773  -4.7475  -4.7273  -4.7197
    -4.7035  -4.6736  -4.6406  -4.6176  -4.6105  -4.5792  -4.5713  -4.5415
    -4.5360  -4.4798  -4.4506  -4.4121  -4.4052  -4.3707  -4.3647  -4.3221
    -4.3094  -4.2711  -4.2342  -4.2106  -4.1784  -4.1072  -4.0797  -4.0490
    -4.0455  -4.0230  -3.9940  -3.9643  -3.9524  -3.9419  -3.9170  -3.8966
    -3.8433  -3.8234  -3.8210  -3.8098  -3.7858  -3.7789  -3.7608  -3.7553
    -3.7499  -3.7238  -3.7122  -3.6988  -3.6806  -3.6793  -3.6764  -3.6705
    -3.6498  -3.6420  -3.6329  -3.6073  -3.5958  -3.5948  -3.5796  -3.5756
    -3.5524  -3.5387  -3.5168  -3.5125  -3.4944  -3.4859  -3.4784  -3.4670
    -3.4591  -3.4316  -3.4297  -3.4120  -3.4033  -3.4001  -3.3865  -3.3757
    -3.3709  -3.3576  -3.3524  -3.3477  -3.3357  -3.3282  -3.3141  -3.3044
    -3.3010  -3.2941  -3.2762  -3.2695  -3.2621  -3.2461  -3.2314  -3.2303
    -3.2233  -3.2209  -3.2051  -3.1955  -3.1764  -3.1741  -3.1654  -3.1498
    -3.1372  -3.1308  -3.1249  -3.1149  -3.1083  -3.0865  -3.0795  -3.0764
    -3.0623  -3.0534  -3.0342  -3.0115  -3.0038  -2.9985  -2.9841  -2.9773
    -2.9687  -2.9520  -2.9491  -2.9116  -2.9011  -2.8902  -2.8706  -2.8584
    -2.8509  -2.8475  -2.8238  -2.7823  -2.7534  -2.7359  -2.7269  -2.7135
    -2.6969  -2.6822  -2.6740  -2.6672  -2.6464  -2.6271  -2.5991  -2.5774
    -2.5301  -2.5187  -2.4986  -2.4012  -2.3678  -2.3247  -2.3176  -2.2527
    -2.2115  -2.1048  -2.0075  -1.8979

     highest occupied level (ev):    -1.8979

!    total energy              =   -4295.31052483 Ry
     estimated scf accuracy    <          9.3E-13 Ry

     convergence has been achieved in   9 iterations
     charge density from previous step
 BEGIN: HARTREE & KOHN
 check_charge   499.999999999999     
 check_charge   500.000000000000     
 check_charge   500.000000000000     
     hartree_curr :    100.77s CPU    106.84s WALL (      18 calls)
 HARTREE CURRENT CALCULATED
     xc_current   :      1.12s CPU      1.13s WALL (      18 calls)
 X-C CURRENT CALCULATED
     charge density from previous step
     project      :   7662.28s CPU   8165.97s WALL (      52 calls)
     kohn-first   :     10.20s CPU     10.27s WALL (      52 calls)
     kohn-second  :     10.18s CPU     10.24s WALL (      52 calls)
  KOHN POLARIZATION   1 COMPLETED
     project      :   7810.75s CPU   8325.44s WALL (      53 calls)
     kohn-first   :     10.40s CPU     10.47s WALL (      53 calls)
     kohn-second  :     10.37s CPU     10.43s WALL (      53 calls)
  KOHN POLARIZATION   2 COMPLETED
     project      :   7956.46s CPU   8482.39s WALL (      54 calls)
     kohn-first   :     10.60s CPU     10.66s WALL (      54 calls)
     kohn-second  :     10.57s CPU     10.63s WALL (      54 calls)
  KOHN POLARIZATION   3 COMPLETED
     kohn_current :   8321.49s CPU   8853.73s WALL (      18 calls)
 KOHN CURRENT CALCULATED
total energy current:  -0.104273052396E-01  0.216559127491E-02 -0.221283680854E-01
center of mass velocity of type   1:  -0.232844329914E-20  0.752863333388E-19  0.156781848809E-18
center of mass velocity of type   2:   0.455986812748E-19 -0.776147766379E-20  0.710175206237E-19
 Finished reading trajectory traj at step       953552
 
     init_run     :      7.28s CPU      7.66s WALL (       1 calls)
     electrons    :   8976.20s CPU   9343.50s WALL (      54 calls)
     update_pot   :     47.63s CPU     49.56s WALL (      90 calls)

     Called by init_run:
     wfcinit      :      6.27s CPU      6.60s WALL (       1 calls)
     potinit      :      0.31s CPU      0.34s WALL (       1 calls)
     hinit0       :      0.42s CPU      0.43s WALL (       1 calls)

     Called by electrons:
     c_bands      :   7770.90s CPU   8088.31s WALL (     618 calls)
     sum_band     :   1125.98s CPU   1167.70s WALL (     654 calls)
     v_of_rho     :    135.11s CPU    140.92s WALL (     673 calls)
     mix_rho      :     19.08s CPU     19.79s WALL (     618 calls)

     Called by c_bands:
     init_us_2    :     32.87s CPU     33.00s WALL (    1327 calls)
     regterg      :   7748.01s CPU   8064.99s WALL (     618 calls)

     Called by *egterg:
     rdiaghg      :    831.33s CPU    833.48s WALL (    2242 calls)
     h_psi        :  11069.90s CPU  11764.51s WALL (    4929 calls)
     g_psi        :     19.25s CPU     19.29s WALL (    1713 calls)

     Called by h_psi:
     h_psi:calbec :    221.49s CPU    222.29s WALL (    4929 calls)
     vloc_psi     :  10559.93s CPU  11252.90s WALL (    4929 calls)
     add_vuspsi   :    215.71s CPU    216.27s WALL (    4929 calls)

     General routines
     calbec       :    375.34s CPU    376.89s WALL (    7922 calls)
     fft          :     65.37s CPU     71.34s WALL (    5402 calls)
     ffts         :      8.27s CPU      9.21s WALL (     780 calls)
     fftw         :  10008.63s CPU  10741.03s WALL ( 2134448 calls)
 
     Parallel routines
     fft_scatt_xy :   2446.41s CPU   2457.47s WALL ( 2140630 calls)
     fft_scatt_yz :   1815.90s CPU   2516.39s WALL ( 2140630 calls)
 
     PWSCF        :      4h59m CPU      5h14m WALL

 
   This run was terminated on:  19:47:36  13Jan2021            

=------------------------------------------------------------------------------=
   JOB DONE.
=------------------------------------------------------------------------------=
