[Pw_forum] Geometry optimization generates same coordinates

jbobak jbobak at uvic.ca
Fri Jan 31 17:41:03 CET 2014


Hi,

Thank you so much for the quick response. I believe the coordinates are
exactly the same. My output is copied below. It is long, but I'm still too
new at this to know which parts are most important for you.

Thank you again,
Julia

     Program PWSCF v.5.0.2 (svn rev. 9656) starts on 24Jan2014 at  2:10:51

     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);
          URL http://www.quantum-espresso.org",
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote.php

     Parallel version (MPI), running on    32 processors
     R & G space division:  proc/nbgrp/npool/nimage =      32

     Current dimensions of program PWSCF are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3
     Waiting for input...
     Reading input from standard input
               file C.pbe-rrkjus.UPF: wavefunction(s)  2S 2P renormalized

     Subspace diagonalization in iterative solution of the eigenvalue
problem:
     scalapack distributed-memory algorithm (size of sub-group:  4*  4 procs)


     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min        1136     568    147               262871    92934   12287
     Max        1138     569    148               262884    92991   12291
     Sum       36367   18193   4729              8412137  2975069  393245


     Title:
     TetraceneOnGraphene


     bravais-lattice index     =            0
     lattice parameter (alat)  =      33.1600  a.u.
     unit-cell volume          =   47365.8630 (a.u.)^3
     number of atoms/cell      =          158
     number of atomic types    =            2
     number of electrons       =       596.00
     number of Kohn-Sham states=          298
     kinetic-energy cutoff     =      60.0000  Ry
     charge density cutoff     =     480.0000  Ry
     convergence threshold     =      1.0E-08
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PW   PBX  PBC ( 1 4 3 4 0)
     EXX-fraction              =        0.00
     nstep                     =            1


     celldm(1)=  33.160000  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) = (   0.500000   0.866025   0.000000 )
               a(3) = (   0.000000   0.000000   1.500000 )

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000 -0.577350  0.000000 )
               b(2) = (  0.000000  1.154701  0.000000 )
               b(3) = (  0.000000  0.000000  0.666667 )


     PseudoPot. # 1 for C  read from file:
     /global/software/espresso-5.0.3-intel-ompi/pseudo/C.pbe-rrkjus.UPF
     MD5 check sum: 00fb224312de0c5b6853bd333518df6f
     Pseudo is Ultrasoft, Zval =  4.0
     Generated by new atomic code, or converted to UPF format
     Using radial grid of  627 points,  4 beta functions with:
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with 0 coefficients


     PseudoPot. # 2 for  H read from file:
     /global/software/espresso-5.0.3-intel-ompi/pseudo/H.pbe-kjpaw.UPF
     MD5 check sum: b6732a8c2b51919c45a22ac3ed50cb01
     Pseudo is Projector augmented-wave, Zval =  1.0
     Generated using "atomic" code by A. Dal Corso (espresso distribution)
     Shape of augmentation charge: PSQ
     Using radial grid of  929 points,  2 beta functions with:
                l(1) =   0
                l(2) =   0
     Q(r) pseudized with 0 coefficients


     atomic species   valence    mass     pseudopotential
        C              4.00    12.00000     C ( 1.00)
        H              1.00     1.00000      H( 1.00)

     No symmetry found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           C   tau(   1) = (   0.0827638   0.1316198   0.0000000  )
         2           C   tau(   2) = (   0.2229261   0.2125429   0.0000000  )
         3           C   tau(   3) = (  -0.0573984   0.1316198   0.0000000  )
         4           C   tau(   4) = (  -0.1975607   0.1316198   0.0000000  )
         5           C   tau(   5) = (  -0.3377230   0.1316198   0.0000000  )
         6           C   tau(   6) = (  -0.4778910   0.1316198   0.0000000  )
         7           C   tau(   7) = (  -0.6180533   0.1316198   0.0000000  )
         8           C   tau(   8) = (  -0.7582156   0.1316198   0.0000000  )
         9           C   tau(   9) = (  -0.8983779   0.1316198   0.0000000  )
        10           C   tau(  10) = (   0.0827638   0.2125429   0.0000000  )
        11           C   tau(  11) = (  -0.0573984   0.2125429   0.0000000  )
        12           C   tau(  12) = (  -0.1975607   0.2125429   0.0000000  )
        13           C   tau(  13) = (  -0.3377230   0.2125429   0.0000000  )
        14           C   tau(  14) = (  -0.4778910   0.2125429   0.0000000  )
        15           C   tau(  15) = (  -0.6180533   0.2125429   0.0000000  )
        16           C   tau(  16) = (  -0.7582156   0.2125429   0.0000000  )
        17           C   tau(  17) = (   0.0126799   0.0102351   0.0000000  )
        18           C   tau(  18) = (  -0.0573984  -0.1111496   0.0000000  )
        19           C   tau(  19) = (  -0.1274824  -0.2325343   0.0000000  )
        20           C   tau(  20) = (  -0.1975607  -0.3539190   0.0000000  )
        21           C   tau(  21) = (  -0.2676447  -0.4753037   0.0000000  )
        22           C   tau(  22) = (  -0.3377230  -0.5966884   0.0000000  )
        23           C   tau(  23) = (  -0.4078070  -0.7180731   0.0000000  )
        24           C   tau(  24) = (   0.1528421   0.0911582   0.0000000  )
        25           C   tau(  25) = (   0.0827638  -0.0302265   0.0000000  )
        26           C   tau(  26) = (   0.0126799  -0.1516112   0.0000000  )
        27           C   tau(  27) = (  -0.0573984  -0.2729959   0.0000000  )
        28           C   tau(  28) = (  -0.1274824  -0.3943806   0.0000000  )
        29           C   tau(  29) = (  -0.1975607  -0.5157653   0.0000000  )
        30           C   tau(  30) = (  -0.2676447  -0.6371500   0.0000000  )
        31           C   tau(  31) = (  -0.1274824   0.0102351   0.0000000  )
        32           C   tau(  32) = (  -0.1975607  -0.1111496   0.0000000  )
        33           C   tau(  33) = (  -0.2676447  -0.2325343   0.0000000  )
        34           C   tau(  34) = (  -0.3377230  -0.3539190   0.0000000  )
        35           C   tau(  35) = (  -0.4078070  -0.4753037   0.0000000  )
        36           C   tau(  36) = (  -0.4778910  -0.5966884   0.0000000  )
        37           C   tau(  37) = (  -0.5479693  -0.7180731   0.0000000  )
        38           C   tau(  38) = (  -0.2676447   0.0102351   0.0000000  )
        39           C   tau(  39) = (  -0.3377230  -0.1111496   0.0000000  )
        40           C   tau(  40) = (  -0.4078070  -0.2325343   0.0000000  )
        41           C   tau(  41) = (  -0.4778910  -0.3539190   0.0000000  )
        42           C   tau(  42) = (  -0.5479693  -0.4753037   0.0000000  )
        43           C   tau(  43) = (  -0.6180533  -0.5966884   0.0000000  )
        44           C   tau(  44) = (  -0.6881316  -0.7180731   0.0000000  )
        45           C   tau(  45) = (  -0.4078070   0.0102351   0.0000000  )
        46           C   tau(  46) = (  -0.4778910  -0.1111496   0.0000000  )
        47           C   tau(  47) = (  -0.5479693  -0.2325343   0.0000000  )
        48           C   tau(  48) = (  -0.6180533  -0.3539190   0.0000000  )
        49           C   tau(  49) = (  -0.6881316  -0.4753037   0.0000000  )
        50           C   tau(  50) = (  -0.7582156  -0.5966884   0.0000000  )
        51           C   tau(  51) = (  -0.8282939  -0.7180731   0.0000000  )
        52           C   tau(  52) = (  -0.5479693   0.0102351   0.0000000  )
        53           C   tau(  53) = (  -0.6180533  -0.1111496   0.0000000  )
        54           C   tau(  54) = (  -0.6881316  -0.2325343   0.0000000  )
        55           C   tau(  55) = (  -0.7582156  -0.3539190   0.0000000  )
        56           C   tau(  56) = (  -0.8282939  -0.4753037   0.0000000  )
        57           C   tau(  57) = (  -0.8983779  -0.5966884   0.0000000  )
        58           C   tau(  58) = (  -0.9684618  -0.7180731   0.0000000  )
        59           C   tau(  59) = (  -0.6881316   0.0102351   0.0000000  )
        60           C   tau(  60) = (  -0.7582156  -0.1111496   0.0000000  )
        61           C   tau(  61) = (  -0.8282939  -0.2325343   0.0000000  )
        62           C   tau(  62) = (  -0.8983779  -0.3539190   0.0000000  )
        63           C   tau(  63) = (  -0.9684618  -0.4753037   0.0000000  )
        64           C   tau(  64) = (  -1.0385401  -0.5966884   0.0000000  )
        65           C   tau(  65) = (  -1.1086241  -0.7180731   0.0000000  )
        66           C   tau(  66) = (  -0.8282939   0.0102351   0.0000000  )
        67           C   tau(  67) = (  -0.8983779  -0.1111496   0.0000000  )
        68           C   tau(  68) = (  -0.9684618  -0.2325343   0.0000000  )
        69           C   tau(  69) = (  -1.0385401  -0.3539190   0.0000000  )
        70           C   tau(  70) = (  -1.1086241  -0.4753037   0.0000000  )
        71           C   tau(  71) = (  -1.1787024  -0.5966884   0.0000000  )
        72           C   tau(  72) = (  -1.2487864  -0.7180731   0.0000000  )
        73           C   tau(  73) = (  -0.9684618   0.0102351   0.0000000  )
        74           C   tau(  74) = (  -1.0385401  -0.1111496   0.0000000  )
        75           C   tau(  75) = (  -1.1086241  -0.2325343   0.0000000  )
        76           C   tau(  76) = (  -1.1787024  -0.3539190   0.0000000  )
        77           C   tau(  77) = (  -1.2487864  -0.4753037   0.0000000  )
        78           C   tau(  78) = (  -1.3188647  -0.5966884   0.0000000  )
        79           C   tau(  79) = (  -1.3889487  -0.7180731   0.0000000  )
        80           C   tau(  80) = (   0.0126799   0.0911582   0.0000000  )
        81           C   tau(  81) = (  -0.0573984  -0.0302265   0.0000000  )
        82           C   tau(  82) = (  -0.1274824  -0.1516112   0.0000000  )
        83           C   tau(  83) = (  -0.1975607  -0.2729959   0.0000000  )
        84           C   tau(  84) = (  -0.2676447  -0.3943806   0.0000000  )
        85           C   tau(  85) = (  -0.3377230  -0.5157653   0.0000000  )
        86           C   tau(  86) = (  -0.4078070  -0.6371500   0.0000000  )
        87           C   tau(  87) = (  -0.1274824   0.0911582   0.0000000  )
        88           C   tau(  88) = (  -0.1975607  -0.0302265   0.0000000  )
        89           C   tau(  89) = (  -0.2676447  -0.1516112   0.0000000  )
        90           C   tau(  90) = (  -0.3377230  -0.2729959   0.0000000  )
        91           C   tau(  91) = (  -0.4078070  -0.3943806   0.0000000  )
        92           C   tau(  92) = (  -0.4778910  -0.5157653   0.0000000  )
        93           C   tau(  93) = (  -0.5479693  -0.6371500   0.0000000  )
        94           C   tau(  94) = (  -0.2676447   0.0911582   0.0000000  )
        95           C   tau(  95) = (  -0.3377230  -0.0302265   0.0000000  )
        96           C   tau(  96) = (  -0.4078070  -0.1516112   0.0000000  )
        97           C   tau(  97) = (  -0.4778910  -0.2729959   0.0000000  )
        98           C   tau(  98) = (  -0.5479693  -0.3943806   0.0000000  )
        99           C   tau(  99) = (  -0.6180533  -0.5157653   0.0000000  )
       100           C   tau( 100) = (  -0.6881316  -0.6371500   0.0000000  )
       101           C   tau( 101) = (  -0.4078070   0.0911582   0.0000000  )
       102           C   tau( 102) = (  -0.4778910  -0.0302265   0.0000000  )
       103           C   tau( 103) = (  -0.5479693  -0.1516112   0.0000000  )
       104           C   tau( 104) = (  -0.6180533  -0.2729959   0.0000000  )
       105           C   tau( 105) = (  -0.6881316  -0.3943806   0.0000000  )
       106           C   tau( 106) = (  -0.7582156  -0.5157653   0.0000000  )
       107           C   tau( 107) = (  -0.8282939  -0.6371500   0.0000000  )
       108           C   tau( 108) = (  -0.5479693   0.0911582   0.0000000  )
       109           C   tau( 109) = (  -0.6180533  -0.0302265   0.0000000  )
       110           C   tau( 110) = (  -0.6881316  -0.1516112   0.0000000  )
       111           C   tau( 111) = (  -0.7582156  -0.2729959   0.0000000  )
       112           C   tau( 112) = (  -0.8282939  -0.3943806   0.0000000  )
       113           C   tau( 113) = (  -0.8983779  -0.5157653   0.0000000  )
       114           C   tau( 114) = (  -0.9684618  -0.6371500   0.0000000  )
       115           C   tau( 115) = (  -0.6881316   0.0911582   0.0000000  )
       116           C   tau( 116) = (  -0.7582156  -0.0302265   0.0000000  )
       117           C   tau( 117) = (  -0.8282939  -0.1516112   0.0000000  )
       118           C   tau( 118) = (  -0.8983779  -0.2729959   0.0000000  )
       119           C   tau( 119) = (  -0.9684618  -0.3943806   0.0000000  )
       120           C   tau( 120) = (  -1.0385401  -0.5157653   0.0000000  )
       121           C   tau( 121) = (  -1.1086241  -0.6371500   0.0000000  )
       122           C   tau( 122) = (  -0.8282939   0.0911582   0.0000000  )
       123           C   tau( 123) = (  -0.8983779  -0.0302265   0.0000000  )
       124           C   tau( 124) = (  -0.9684618  -0.1516112   0.0000000  )
       125           C   tau( 125) = (  -1.0385401  -0.2729959   0.0000000  )
       126           C   tau( 126) = (  -1.1086241  -0.3943806   0.0000000  )
       127           C   tau( 127) = (  -1.1787024  -0.5157653   0.0000000  )
       128           C   tau( 128) = (  -1.2487864  -0.6371500   0.0000000  )
       129           C   tau( 129) = (  -0.4626809  -0.2383927   0.0636671  )
       130           C   tau( 130) = (  -0.5123802  -0.3008289   0.0659751  )
       131           C   tau( 131) = (  -0.5924485  -0.2916766   0.0637583  )
       132           C   tau( 132) = (  -0.6239800  -0.2147939   0.0589200  )
       133           C   tau( 133) = (  -0.5733917  -0.1520614   0.0566120  )
       134           C   tau( 134) = (  -0.4941668  -0.1616183   0.0588345  )
       135           C   tau( 135) = (  -0.6430369  -0.3544034   0.0660606  )
       136           C   tau( 136) = (  -0.7040427  -0.2056416   0.0566975  )
       137           C   tau( 137) = (  -0.7537477  -0.2680721   0.0590112  )
       138           C   tau( 138) = (  -0.7222618  -0.3448465   0.0638438  )
       139           C   tau( 139) = (  -0.7739443  -0.4081717   0.0661575  )
       140           H   tau( 140) = (  -0.7501404  -0.4657468   0.0697877  )
       141           C   tau( 141) = (  -0.8515906  -0.3970590   0.0638837  )
       142           C   tau( 142) = (  -0.8825010  -0.3216979   0.0591423  )
       143           C   tau( 143) = (  -0.8350128  -0.2592675   0.0567830  )
       144           H   tau( 144) = (  -0.6193811  -0.4120982   0.0696965  )
       145           H   tau( 145) = (  -0.4887073  -0.3585180   0.0696053  )
       146           H   tau( 146) = (  -0.5970418  -0.0943666   0.0529819  )
       147           H   tau( 147) = (  -0.7277212  -0.1479583   0.0530673  )
       148           H   tau( 148) = (  -0.8902513  -0.4459378   0.0656959  )
       149           H   tau( 149) = (  -0.9443445  -0.3140330   0.0573927  )
       150           H   tau( 150) = (  -0.8584862  -0.2015613   0.0531585  )
       151           C   tau( 151) = (  -0.3814158  -0.2472031   0.0658954  )
       152           H   tau( 152) = (  -0.3579310  -0.3049092   0.0695198  )
       153           C   tau( 153) = (  -0.4424843  -0.0982988   0.0565208  )
       154           C   tau( 154) = (  -0.3648380  -0.1094115   0.0587946  )
       155           H   tau( 155) = (  -0.3261772  -0.0605271   0.0569767  )
       156           C   tau( 156) = (  -0.3339276  -0.1847726   0.0635361  )
       157           H   tau( 157) = (  -0.2720727  -0.1924375   0.0652856  )
       158           H   tau( 158) = (  -0.4662825  -0.0407237   0.0528907  )

     number of k points=    10
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.1250000
        k(    2) = (   0.0000000   0.2886751   0.0000000), wk =   0.2500000
        k(    3) = (   0.0000000  -0.5773503   0.0000000), wk =   0.1250000
        k(    4) = (   0.2500000  -0.7216878   0.0000000), wk =   0.2500000
        k(    5) = (  -0.2500000   0.1443376   0.0000000), wk =   0.2500000
        k(    6) = (   0.2500000   0.1443376   0.0000000), wk =   0.2500000
        k(    7) = (   0.5000000  -0.2886751   0.0000000), wk =   0.1250000
        k(    8) = (  -0.5000000  -0.2886751   0.0000000), wk =   0.1250000
        k(    9) = (  -0.2500000  -0.7216878   0.0000000), wk =   0.2500000
        k(   10) = (  -0.5000000  -0.5773503   0.0000000), wk =   0.2500000

     Dense  grid:  8412137 G-vectors     FFT dimensions: ( 240, 240, 360)

     Smooth grid:  2975069 G-vectors     FFT dimensions: ( 180, 180, 250)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions        53.07 Mb     (  11672,  298)
        NL pseudopotentials           212.30 Mb     (  11672, 1192)
        Each V/rho on FFT grid         10.55 Mb     ( 691200)
        Each G-vector array             2.01 Mb     ( 262884)
        G-vector shells                 0.92 Mb     ( 120571)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions       212.30 Mb     (  11672, 1192)
        Each subspace H/S matrix        1.36 Mb     ( 298, 298)
        Each <psi_i|beta_j> matrix      5.42 Mb     (   1192,  298)
        Arrays for rho mixing          84.38 Mb     ( 691200,   8)
     writing wfc files to a dedicated directory

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.000637

     starting charge  595.99221, renormalised to  596.00000

     negative rho (up, down):  0.637E-03 0.000E+00
     Starting wfc are  596 randomized atomic wfcs
     Checking if some PAW data can be deallocated...

     total cpu time spent up to now is     2135.4 secs

     Self-consistent Calculation

     iteration #  1     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  5.0

     negative rho (up, down):  0.787E-03 0.000E+00

     total cpu time spent up to now is     5499.1 secs

     total energy              =    -656.59753717 Ry
     Harris-Foulkes estimate   =    -878.96518520 Ry
     estimated scf accuracy    <     278.73101783 Ry

     iteration #  2     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  9.0

     negative rho (up, down):  0.209E-02 0.000E+00

     total cpu time spent up to now is     9183.7 secs

     total energy              =    -146.20733491 Ry
     Harris-Foulkes estimate   =   -1228.13300180 Ry
     estimated scf accuracy    <    6349.35450339 Ry

     iteration #  3     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  8.0

     negative rho (up, down):  0.127E-02 0.000E+00

     total cpu time spent up to now is    13534.7 secs

     total energy              =    -588.22128407 Ry
     Harris-Foulkes estimate   =    -945.79968521 Ry
     estimated scf accuracy    <    2391.18358435 Ry

     iteration #  4     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  8.0

     negative rho (up, down):  0.547E-03 0.000E+00

     total cpu time spent up to now is    18607.4 secs

     total energy              =    -704.27610052 Ry
     Harris-Foulkes estimate   =    -847.41845681 Ry
     estimated scf accuracy    <     963.56221168 Ry

     iteration #  5     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  6.0

     negative rho (up, down):  0.620E-03 0.000E+00

     total cpu time spent up to now is    20661.0 secs

     total energy              =    -768.68237964 Ry
     Harris-Foulkes estimate   =    -808.03695808 Ry
     estimated scf accuracy    <     235.50576066 Ry

     iteration #  6     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  5.9

     negative rho (up, down):  0.744E-03 0.000E+00

     total cpu time spent up to now is    22055.5 secs

     total energy              =    -785.36816127 Ry
     Harris-Foulkes estimate   =    -791.17664392 Ry
     estimated scf accuracy    <      22.37477099 Ry

     iteration #  7     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.75E-03,  avg # of iterations =  5.3

     negative rho (up, down):  0.795E-03 0.000E+00

     total cpu time spent up to now is    23294.2 secs

     total energy              =    -786.32509580 Ry
     Harris-Foulkes estimate   =    -788.41725699 Ry
     estimated scf accuracy    <      13.23334987 Ry

     iteration #  8     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.22E-03,  avg # of iterations =  7.4

     negative rho (up, down):  0.837E-03 0.000E+00

     total cpu time spent up to now is    24488.1 secs

     total energy              =    -786.70227363 Ry
     Harris-Foulkes estimate   =    -787.29504644 Ry
     estimated scf accuracy    <       4.70830784 Ry

     iteration #  9     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.90E-04,  avg # of iterations =  8.0

     negative rho (up, down):  0.887E-03 0.000E+00

     total cpu time spent up to now is    25735.8 secs

     total energy              =    -786.55155875 Ry
     Harris-Foulkes estimate   =    -787.10107355 Ry
     estimated scf accuracy    <       4.28695480 Ry

     iteration # 10     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.19E-04,  avg # of iterations =  9.2

     negative rho (up, down):  0.106E-02 0.000E+00

     total cpu time spent up to now is    27021.2 secs

     total energy              =    -786.14358724 Ry
     Harris-Foulkes estimate   =    -786.95118328 Ry
     estimated scf accuracy    <       4.01980893 Ry

     iteration # 11     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.74E-04,  avg # of iterations =  8.2

     negative rho (up, down):  0.137E-02 0.000E+00

     total cpu time spent up to now is    28153.2 secs

     total energy              =    -786.05170069 Ry
     Harris-Foulkes estimate   =    -786.50813637 Ry
     estimated scf accuracy    <       1.53321883 Ry

     iteration # 12     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.57E-04,  avg # of iterations =  9.2

     negative rho (up, down):  0.132E-02 0.000E+00

     total cpu time spent up to now is    29551.8 secs

     total energy              =    -786.08406211 Ry
     Harris-Foulkes estimate   =    -786.41205270 Ry
     estimated scf accuracy    <       1.28760960 Ry

     iteration # 13     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.16E-04,  avg # of iterations =  8.5

     negative rho (up, down):  0.130E-02 0.000E+00

     total cpu time spent up to now is    30947.6 secs

     total energy              =    -786.11888639 Ry
     Harris-Foulkes estimate   =    -786.45384922 Ry
     estimated scf accuracy    <       2.10990649 Ry

     iteration # 14     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.16E-04,  avg # of iterations =  9.0

     negative rho (up, down):  0.129E-02 0.000E+00

     total cpu time spent up to now is    32539.7 secs

     total energy              =    -786.20009006 Ry
     Harris-Foulkes estimate   =    -786.35710265 Ry
     estimated scf accuracy    <       0.59197567 Ry

     iteration # 15     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.93E-05,  avg # of iterations =  7.9

     negative rho (up, down):  0.129E-02 0.000E+00

     total cpu time spent up to now is    35274.5 secs

     total energy              =    -786.16158714 Ry
     Harris-Foulkes estimate   =    -786.42514542 Ry
     estimated scf accuracy    <       1.55075267 Ry

     iteration # 16     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.93E-05,  avg # of iterations = 10.1

     negative rho (up, down):  0.129E-02 0.000E+00

     total cpu time spent up to now is    36759.9 secs

     total energy              =    -786.26311682 Ry
     Harris-Foulkes estimate   =    -786.32503549 Ry
     estimated scf accuracy    <       0.33637091 Ry

     iteration # 17     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.64E-05,  avg # of iterations = 11.0

     negative rho (up, down):  0.131E-02 0.000E+00

     total cpu time spent up to now is    38286.3 secs

     total energy              =    -786.28826751 Ry
     Harris-Foulkes estimate   =    -786.29458484 Ry
     estimated scf accuracy    <       0.02147105 Ry

     iteration # 18     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.60E-06,  avg # of iterations = 10.7

     negative rho (up, down):  0.131E-02 0.000E+00

     total cpu time spent up to now is    40165.7 secs

     total energy              =    -786.28781343 Ry
     Harris-Foulkes estimate   =    -786.29785555 Ry
     estimated scf accuracy    <       0.06395944 Ry

     iteration # 19     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.60E-06,  avg # of iterations = 10.9

     negative rho (up, down):  0.131E-02 0.000E+00

     total cpu time spent up to now is    41879.8 secs

     total energy              =    -786.28264888 Ry
     Harris-Foulkes estimate   =    -786.30179497 Ry
     estimated scf accuracy    <       0.15829656 Ry

     iteration # 20     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.60E-06,  avg # of iterations = 11.2

     negative rho (up, down):  0.131E-02 0.000E+00

     total cpu time spent up to now is    43622.8 secs

     total energy              =    -786.29215707 Ry
     Harris-Foulkes estimate   =    -786.29498096 Ry
     estimated scf accuracy    <       0.02208388 Ry

     iteration # 21     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.60E-06,  avg # of iterations = 11.1

     negative rho (up, down):  0.132E-02 0.000E+00

     total cpu time spent up to now is    45189.7 secs

     total energy              =    -786.29240463 Ry
     Harris-Foulkes estimate   =    -786.29429819 Ry
     estimated scf accuracy    <       0.01052806 Ry

     iteration # 22     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.77E-06,  avg # of iterations = 10.6

     negative rho (up, down):  0.132E-02 0.000E+00

     total cpu time spent up to now is    46873.1 secs

     total energy              =    -786.29183858 Ry
     Harris-Foulkes estimate   =    -786.29543442 Ry
     estimated scf accuracy    <       0.01976526 Ry

     iteration # 23     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.77E-06,  avg # of iterations = 10.6

     negative rho (up, down):  0.132E-02 0.000E+00

     total cpu time spent up to now is    48500.0 secs

     total energy              =    -786.29332120 Ry
     Harris-Foulkes estimate   =    -786.29393083 Ry
     estimated scf accuracy    <       0.00309577 Ry

     iteration # 24     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.19E-07,  avg # of iterations = 13.7

     negative rho (up, down):  0.133E-02 0.000E+00

     total cpu time spent up to now is    50219.0 secs

     total energy              =    -786.29361017 Ry
     Harris-Foulkes estimate   =    -786.29374630 Ry
     estimated scf accuracy    <       0.00084690 Ry

     iteration # 25     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.42E-07,  avg # of iterations = 11.2

     negative rho (up, down):  0.133E-02 0.000E+00

     total cpu time spent up to now is    51989.5 secs

     total energy              =    -786.29361410 Ry
     Harris-Foulkes estimate   =    -786.29375243 Ry
     estimated scf accuracy    <       0.00064859 Ry

     iteration # 26     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.09E-07,  avg # of iterations = 11.0

     negative rho (up, down):  0.133E-02 0.000E+00

     total cpu time spent up to now is    53687.7 secs

     total energy              =    -786.29366059 Ry
     Harris-Foulkes estimate   =    -786.29371590 Ry
     estimated scf accuracy    <       0.00036601 Ry

     iteration # 27     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.14E-08,  avg # of iterations = 11.8

     negative rho (up, down):  0.133E-02 0.000E+00

     total cpu time spent up to now is    55803.3 secs

     total energy              =    -786.29365638 Ry
     Harris-Foulkes estimate   =    -786.29372966 Ry
     estimated scf accuracy    <       0.00044966 Ry

     iteration # 28     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.14E-08,  avg # of iterations = 11.0

     negative rho (up, down):  0.133E-02 0.000E+00

     total cpu time spent up to now is    57760.7 secs

     total energy              =    -786.29368310 Ry
     Harris-Foulkes estimate   =    -786.29370368 Ry
     estimated scf accuracy    <       0.00012335 Ry

     iteration # 29     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.07E-08,  avg # of iterations = 11.8

     negative rho (up, down):  0.133E-02 0.000E+00

     total cpu time spent up to now is    59651.0 secs

     total energy              =    -786.29369091 Ry
     Harris-Foulkes estimate   =    -786.29369679 Ry
     estimated scf accuracy    <       0.00001580 Ry

     iteration # 30     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.65E-09,  avg # of iterations = 11.2

     negative rho (up, down):  0.133E-02 0.000E+00

     total cpu time spent up to now is    61919.3 secs

     total energy              =    -786.29367681 Ry
     Harris-Foulkes estimate   =    -786.29371068 Ry
     estimated scf accuracy    <       0.00028144 Ry

     iteration # 31     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.65E-09,  avg # of iterations = 11.2

     negative rho (up, down):  0.133E-02 0.000E+00

     total cpu time spent up to now is    63879.4 secs

     total energy              =    -786.29368789 Ry
     Harris-Foulkes estimate   =    -786.29370159 Ry
     estimated scf accuracy    <       0.00011769 Ry

     iteration # 32     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.65E-09,  avg # of iterations = 10.2

     negative rho (up, down):  0.133E-02 0.000E+00

     total cpu time spent up to now is    65865.5 secs

     total energy              =    -786.29369197 Ry
     Harris-Foulkes estimate   =    -786.29369831 Ry
     estimated scf accuracy    <       0.00003962 Ry

     iteration # 33     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.65E-09,  avg # of iterations = 10.6

     negative rho (up, down):  0.133E-02 0.000E+00

     total cpu time spent up to now is    67934.4 secs

     total energy              =    -786.29369484 Ry
     Harris-Foulkes estimate   =    -786.29369525 Ry
     estimated scf accuracy    <       0.00000173 Ry

     iteration # 34     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.91E-10,  avg # of iterations = 11.2

     negative rho (up, down):  0.133E-02 0.000E+00

     total cpu time spent up to now is    70033.9 secs

     total energy              =    -786.29369496 Ry
     Harris-Foulkes estimate   =    -786.29369527 Ry
     estimated scf accuracy    <       0.00000151 Ry

     iteration # 35     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.54E-10,  avg # of iterations = 11.5

     negative rho (up, down):  0.133E-02 0.000E+00

     total cpu time spent up to now is    72022.3 secs

     total energy              =    -786.29369506 Ry
     Harris-Foulkes estimate   =    -786.29369516 Ry
     estimated scf accuracy    <       0.00000030 Ry

     iteration # 36     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.06E-11,  avg # of iterations = 11.2

     negative rho (up, down):  0.133E-02 0.000E+00

     total cpu time spent up to now is    74239.1 secs

     total energy              =    -786.29369506 Ry
     Harris-Foulkes estimate   =    -786.29369517 Ry
     estimated scf accuracy    <       0.00000080 Ry

     iteration # 37     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.06E-11,  avg # of iterations = 11.2

     negative rho (up, down):  0.133E-02 0.000E+00

     total cpu time spent up to now is    76517.1 secs

     total energy              =    -786.29369509 Ry
     Harris-Foulkes estimate   =    -786.29369514 Ry
     estimated scf accuracy    <       0.00000027 Ry

     iteration # 38     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.56E-11,  avg # of iterations = 11.9

     negative rho (up, down):  0.133E-02 0.000E+00

     total cpu time spent up to now is    78705.1 secs

     total energy              =    -786.29369510 Ry
     Harris-Foulkes estimate   =    -786.29369512 Ry
     estimated scf accuracy    <       0.00000008 Ry

     iteration # 39     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.30E-11,  avg # of iterations = 11.6

     negative rho (up, down):  0.133E-02 0.000E+00

     total cpu time spent up to now is    80982.8 secs

     total energy              =    -786.29369510 Ry
     Harris-Foulkes estimate   =    -786.29369512 Ry
     estimated scf accuracy    <       0.00000008 Ry

     iteration # 40     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.27E-11,  avg # of iterations = 12.2

     negative rho (up, down):  0.133E-02 0.000E+00

     total cpu time spent up to now is    83397.5 secs

     total energy              =    -786.29369510 Ry
     Harris-Foulkes estimate   =    -786.29369511 Ry
     estimated scf accuracy    <       0.00000003 Ry

     iteration # 41     ecut=    60.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.47E-12,  avg # of iterations = 10.8

     negative rho (up, down):  0.133E-02 0.000E+00

     total cpu time spent up to now is    85923.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (372069 PWs)   bands (ev):

   -59.8662 -59.8586 -56.5863 -56.5572 -46.5870 -46.2986 -31.6555 -31.6326
   -31.6031 -31.6024 -31.5935 -31.5157 -31.1026 -31.0246 -31.0111 -30.8899
   -30.8559 -30.5057 -30.1590 -29.8497 -29.7866 -29.5374 -29.3706 -29.3082
   -29.2617 -28.9387 -28.6167 -28.5288 -28.4101 -28.3860 -28.1865 -28.0052
   -27.8043 -27.5679 -27.5622 -27.5141 -27.4040 -27.3476 -27.3112 -27.2926
   -27.2585 -27.2115 -27.1933 -27.0495 -26.7690 -26.7561 -26.7370 -26.6948
   -26.5360 -26.2368 -26.1510 -26.1214 -25.3249 -25.1452 -24.8418 -24.7938
   -24.5627 -24.5368 -24.5232 -24.4393 -24.1880 -24.1225 -24.0236 -23.8423
   -23.8056 -23.7033 -23.5424 -23.5320 -23.4784 -23.4520 -23.3979 -23.3664
   -23.3098 -23.2616 -23.2204 -23.2176 -23.1552 -22.7495 -22.7344 -22.6269
   -22.6115 -22.5528 -22.4518 -22.0909 -21.8926 -21.6089 -21.3634 -21.3002
   -21.2560 -21.1794 -21.0258 -20.8438 -20.7882 -20.5995 -20.5364 -20.3917
   -20.3208 -20.2114 -20.1030 -20.0810 -19.9452 -19.7412 -19.6421 -19.5589
   -19.2836 -19.1776 -19.1220 -18.9575 -18.7566 -18.6286 -18.3851 -18.3069
   -18.1784 -18.1289 -18.0467 -17.8720 -17.8256 -17.7571 -17.6958 -17.5740
   -17.4628 -17.3666 -17.2120 -17.1156 -16.9981 -16.9735 -16.7965 -16.4618
   -16.3762 -16.3147 -16.2016 -16.1664 -16.0923 -16.0008 -15.6931 -15.6491
   -15.5765 -15.4156 -15.3271 -15.2284 -15.1299 -15.0162 -14.9724 -14.6889
   -14.5078 -14.2273 -14.1297 -14.0420 -13.8666 -13.7393 -13.6668 -13.4774
   -13.2979 -13.1870 -13.1013 -12.9654 -12.8593 -12.7331 -12.6332 -12.5773
   -12.4893 -12.2871 -12.1694 -12.0792 -12.0408 -11.8302 -11.7898 -11.7028
   -11.6332 -11.5239 -11.4123 -11.3582 -11.2853 -11.2220 -11.1926 -11.1073
   -10.8543 -10.8075 -10.7558 -10.7416 -10.5392 -10.4482 -10.4176 -10.2088
   -10.1938 -10.0695  -9.9340  -9.8446  -9.7577  -9.6518  -9.5773  -9.5249
    -9.5080  -9.3837  -9.3167  -9.2840  -9.1430  -9.0792  -9.0083  -8.9698
    -8.8717  -8.8178  -8.6886  -8.5611  -8.4571  -8.3591  -8.2978  -8.1583
    -8.0476  -7.9004  -7.8727  -7.8303  -7.6967  -7.5775  -7.5375  -7.4427
    -7.3605  -7.3070  -7.1887  -7.0996  -7.0330  -6.9580  -6.9439  -6.9317
    -6.8480  -6.7907  -6.6162  -6.5485  -6.4734  -6.4497  -6.3551  -6.2433
    -6.1244  -5.9568  -5.8519  -5.8178  -5.7669  -5.6510  -5.6187  -5.5963
    -5.5176  -5.4597  -5.4272  -5.2847  -5.2278  -5.1981  -5.0854  -4.9285
    -4.8812  -4.7400  -4.6288  -4.5430  -4.4697  -4.3173  -4.2581  -4.0989
    -3.9781  -3.8944  -3.6605  -3.5425  -3.4956  -3.3585  -3.2445  -3.2000
    -3.1733  -3.1669  -3.0128  -3.0047  -2.9240  -2.8902  -2.8105  -2.7788
    -2.6666  -2.5807  -2.5175  -2.4495  -2.3830  -2.2470  -2.1054  -1.9861
    -1.9434  -1.8235  -1.7356  -1.7081  -1.3954  -1.3780  -1.3406  -1.3184
    -1.1760  -1.0964  -0.9455  -0.8817  -0.6928  -0.6349  -0.4573  -0.2397
    -0.1797  -0.1081

          k = 0.0000 0.2887 0.0000 (371769 PWs)   bands (ev):

   -59.8662 -59.8586 -56.5863 -56.5572 -46.5870 -46.2986 -31.6555 -31.6326
   -31.6031 -31.6024 -31.5935 -31.5157 -31.1026 -31.0247 -31.0110 -30.8898
   -30.8561 -30.5057 -30.1565 -29.8475 -29.7994 -29.5373 -29.3679 -29.3051
   -29.2437 -28.9387 -28.6376 -28.5290 -28.5079 -28.2945 -28.1870 -27.9431
   -27.8041 -27.6250 -27.5676 -27.5141 -27.4040 -27.3607 -27.3471 -27.2585
   -27.2489 -27.1978 -27.1904 -27.0495 -26.7691 -26.7561 -26.7364 -26.6952
   -26.5359 -26.2351 -26.1513 -26.1214 -25.3250 -25.1452 -24.8415 -24.7940
   -24.5627 -24.5345 -24.5249 -24.4409 -24.1791 -24.1324 -24.0159 -23.8436
   -23.8001 -23.7206 -23.5450 -23.5319 -23.4790 -23.4455 -23.3846 -23.3663
   -23.3098 -23.2799 -23.2203 -23.2146 -23.1552 -22.7494 -22.7345 -22.6269
   -22.6115 -22.5600 -22.4472 -22.0686 -21.8657 -21.6547 -21.3961 -21.2750
   -21.2292 -21.1666 -21.0097 -20.8517 -20.7899 -20.6553 -20.5403 -20.4548
   -20.3562 -20.2042 -20.0918 -20.0259 -19.8847 -19.7561 -19.6113 -19.4797
   -19.3800 -19.1971 -19.0127 -18.9693 -18.7843 -18.6369 -18.4768 -18.2912
   -18.1782 -18.1269 -18.0135 -17.9517 -17.8438 -17.7742 -17.6880 -17.5161
   -17.4747 -17.3721 -17.1991 -17.0799 -16.9809 -16.9544 -16.7676 -16.4897
   -16.3996 -16.3355 -16.2093 -16.1344 -16.0821 -16.0032 -15.6947 -15.6406
   -15.5660 -15.4233 -15.3242 -15.2347 -15.1358 -15.0268 -14.9935 -14.6696
   -14.4806 -14.2361 -14.1490 -14.0720 -13.9391 -13.7360 -13.6346 -13.4790
   -13.2312 -13.1612 -13.1250 -12.9521 -12.8593 -12.7109 -12.6175 -12.5625
   -12.4913 -12.2761 -12.2496 -12.1103 -12.0209 -11.8842 -11.7903 -11.6318
   -11.6047 -11.5178 -11.4297 -11.3683 -11.2758 -11.2321 -11.1669 -11.0956
   -10.8902 -10.8263 -10.8029 -10.6957 -10.5647 -10.4519 -10.4103 -10.2267
   -10.1921 -10.0633  -9.9244  -9.8260  -9.7493  -9.6308  -9.5784  -9.5194
    -9.4953  -9.3940  -9.3060  -9.2722  -9.1564  -9.0851  -9.0084  -8.9990
    -8.8979  -8.8122  -8.6975  -8.5414  -8.4704  -8.3184  -8.2853  -8.1593
    -8.0705  -7.9521  -7.8595  -7.8338  -7.6556  -7.5682  -7.5410  -7.4403
    -7.3492  -7.3068  -7.1978  -7.1211  -7.0144  -6.9761  -6.9567  -6.9263
    -6.8396  -6.7978  -6.6176  -6.5441  -6.4684  -6.4339  -6.3279  -6.2495
    -6.1332  -5.9474  -5.9036  -5.8218  -5.7685  -5.6653  -5.6158  -5.5645
    -5.5284  -5.4482  -5.4103  -5.3187  -5.2380  -5.1458  -5.1059  -4.9355
    -4.8710  -4.7561  -4.6296  -4.5407  -4.4686  -4.3359  -4.2560  -4.1070
    -3.9849  -3.8806  -3.6444  -3.5418  -3.4798  -3.3693  -3.2372  -3.1914
    -3.1417  -3.1057  -3.0280  -2.9985  -2.9121  -2.9012  -2.8149  -2.7897
    -2.6668  -2.6110  -2.5487  -2.4634  -2.3541  -2.2526  -2.1413  -1.9884
    -1.9456  -1.9232  -1.7773  -1.6917  -1.3923  -1.3696  -1.3259  -1.2731
    -1.0941  -1.0571  -0.9046  -0.8793  -0.7167  -0.6410  -0.4235  -0.3030
    -0.1962  -0.1261

          k = 0.0000-0.5774 0.0000 (371814 PWs)   bands (ev):

   -59.8662 -59.8586 -56.5863 -56.5572 -46.5870 -46.2986 -31.6555 -31.6326
   -31.6031 -31.6024 -31.5935 -31.5157 -31.1026 -31.0248 -31.0109 -30.8896
   -30.8563 -30.5057 -30.1538 -29.8435 -29.8136 -29.5372 -29.3660 -29.3033
   -29.2224 -28.9387 -28.6695 -28.5395 -28.5286 -28.2632 -28.1875 -27.8279
   -27.7964 -27.7468 -27.5676 -27.5141 -27.4040 -27.3765 -27.3472 -27.2584
   -27.2400 -27.1948 -27.1739 -27.0494 -26.7693 -26.7562 -26.7358 -26.6956
   -26.5359 -26.2333 -26.1515 -26.1214 -25.3251 -25.1452 -24.8412 -24.7943
   -24.5627 -24.5300 -24.5287 -24.4424 -24.1631 -24.1489 -24.0082 -23.8431
   -23.7982 -23.7341 -23.5510 -23.5319 -23.4793 -23.4421 -23.3664 -23.3649
   -23.3095 -23.2893 -23.2239 -23.2198 -23.1553 -22.7493 -22.7346 -22.6269
   -22.6115 -22.5665 -22.4425 -22.0341 -21.8554 -21.6949 -21.4091 -21.2777
   -21.1833 -21.1444 -21.0173 -20.8898 -20.7366 -20.7132 -20.5851 -20.4819
   -20.3766 -20.1966 -20.0993 -19.9804 -19.8449 -19.6985 -19.5898 -19.5472
   -19.3316 -19.1834 -19.0557 -18.8779 -18.7948 -18.6748 -18.5854 -18.2748
   -18.1668 -18.1069 -18.0399 -17.9766 -17.8539 -17.7986 -17.6863 -17.5037
   -17.4650 -17.3677 -17.1861 -17.0531 -16.9754 -16.9156 -16.7291 -16.5300
   -16.4282 -16.3432 -16.2130 -16.1193 -16.0666 -16.0072 -15.6961 -15.6333
   -15.5519 -15.4319 -15.3200 -15.2425 -15.1426 -15.0442 -15.0046 -14.6544
   -14.4380 -14.2513 -14.2019 -14.0911 -13.9669 -13.7389 -13.6227 -13.4800
   -13.2003 -13.1456 -13.0971 -12.9334 -12.8636 -12.6627 -12.6263 -12.5363
   -12.5131 -12.3458 -12.2547 -12.1331 -12.0078 -11.9014 -11.7828 -11.6195
   -11.5683 -11.5121 -11.4452 -11.3479 -11.3001 -11.2304 -11.1457 -11.0756
   -10.9297 -10.8402 -10.8328 -10.6992 -10.5558 -10.4643 -10.3946 -10.2548
   -10.1878 -10.0586  -9.9191  -9.8108  -9.7457  -9.6221  -9.5200  -9.5158
    -9.4937  -9.4351  -9.2839  -9.2380  -9.1909  -9.0906  -9.0348  -9.0082
    -8.9205  -8.8090  -8.7036  -8.5269  -8.4743  -8.2998  -8.2634  -8.1588
    -8.0648  -8.0141  -7.8612  -7.8265  -7.6262  -7.5583  -7.5429  -7.4411
    -7.3330  -7.3064  -7.2117  -7.1365  -6.9976  -6.9936  -6.9690  -6.9195
    -6.8356  -6.8048  -6.6202  -6.5392  -6.4648  -6.4215  -6.2895  -6.2452
    -6.1453  -5.9892  -5.9160  -5.8089  -5.7861  -5.6573  -5.6361  -5.5501
    -5.5157  -5.4503  -5.3925  -5.3163  -5.2622  -5.1394  -5.0894  -4.9556
    -4.8494  -4.7778  -4.6318  -4.5476  -4.4357  -4.3826  -4.2507  -4.1091
    -3.9904  -3.8698  -3.6310  -3.5449  -3.4554  -3.3738  -3.2328  -3.1908
    -3.0872  -3.0761  -3.0222  -2.9990  -2.9090  -2.8850  -2.8252  -2.7988
    -2.6843  -2.6451  -2.5581  -2.4750  -2.3081  -2.2593  -2.2428  -2.0260
    -1.9805  -1.9212  -1.7730  -1.6810  -1.4015  -1.3674  -1.3255  -1.2621
    -1.0249  -0.9917  -0.9004  -0.7956  -0.7424  -0.6123  -0.4646  -0.3814
    -0.1869  -0.1461

          k = 0.2500-0.7217 0.0000 (371763 PWs)   bands (ev):

   -59.8662 -59.8586 -56.5863 -56.5572 -46.5870 -46.2986 -31.6555 -31.6326
   -31.6031 -31.6024 -31.5935 -31.5157 -31.1026 -31.0250 -31.0107 -30.8895
   -30.8565 -30.5057 -30.1502 -29.8545 -29.8137 -29.5371 -29.3584 -29.2983
   -29.2099 -28.9386 -28.6877 -28.5968 -28.5285 -28.1897 -28.1625 -27.8873
   -27.8017 -27.6859 -27.5676 -27.5142 -27.4536 -27.4040 -27.3472 -27.2585
   -27.2324 -27.1943 -27.1429 -27.0489 -26.7694 -26.7559 -26.7358 -26.6958
   -26.5358 -26.2322 -26.1513 -26.1214 -25.3250 -25.1452 -24.8414 -24.7957
   -24.5627 -24.5366 -24.5155 -24.4463 -24.1777 -24.1340 -24.0131 -23.8451
   -23.8172 -23.7147 -23.5480 -23.5319 -23.4793 -23.4339 -23.3665 -23.3629
   -23.3094 -23.2995 -23.2203 -23.2131 -23.1554 -22.7492 -22.7347 -22.6269
   -22.6115 -22.5631 -22.4536 -22.0922 -21.8242 -21.6297 -21.4391 -21.2921
   -21.1962 -21.1530 -21.0559 -20.8595 -20.7848 -20.6306 -20.5091 -20.4648
   -20.3379 -20.1974 -20.1014 -20.0296 -19.9129 -19.7733 -19.5969 -19.5505
   -19.3886 -19.1807 -19.0405 -18.8017 -18.7680 -18.6308 -18.5394 -18.3175
   -18.1907 -18.0868 -18.0573 -17.9779 -17.8361 -17.7529 -17.6747 -17.5435
   -17.4570 -17.4109 -17.1765 -17.0827 -16.9778 -16.9161 -16.7731 -16.5107
   -16.4235 -16.3224 -16.2192 -16.1338 -16.0820 -15.9904 -15.6911 -15.6340
   -15.5356 -15.4310 -15.3105 -15.2343 -15.1463 -15.0392 -15.0033 -14.6877
   -14.4813 -14.2393 -14.1479 -14.0643 -13.9305 -13.7232 -13.6373 -13.4894
   -13.2300 -13.1722 -13.1274 -12.9521 -12.8563 -12.7318 -12.6057 -12.5488
   -12.4990 -12.2701 -12.2420 -12.1259 -12.0024 -11.8808 -11.8044 -11.6165
   -11.5582 -11.5153 -11.4613 -11.3428 -11.2978 -11.2236 -11.1696 -11.0888
   -10.9086 -10.8257 -10.8163 -10.7123 -10.5653 -10.4559 -10.4044 -10.2278
   -10.1972 -10.0605  -9.9299  -9.8495  -9.7508  -9.6117  -9.5889  -9.5190
    -9.4849  -9.3894  -9.3043  -9.2623  -9.1593  -9.1038  -9.0104  -9.0075
    -8.8993  -8.7996  -8.7008  -8.5263  -8.4772  -8.3061  -8.2296  -8.1439
    -8.0742  -7.9988  -7.8725  -7.8508  -7.6169  -7.5724  -7.5185  -7.4461
    -7.3570  -7.3033  -7.2008  -7.1360  -7.0258  -6.9991  -6.9611  -6.9312
    -6.8308  -6.8015  -6.6347  -6.5403  -6.4508  -6.3754  -6.2859  -6.2406
    -6.1422  -6.0346  -5.9034  -5.8131  -5.7790  -5.6907  -5.6249  -5.5721
    -5.5066  -5.4573  -5.4007  -5.3428  -5.2462  -5.0959  -5.0846  -4.9388
    -4.8607  -4.7689  -4.6194  -4.5550  -4.4731  -4.3358  -4.2596  -4.1265
    -3.9808  -3.8763  -3.6540  -3.5339  -3.4791  -3.3625  -3.2398  -3.1922
    -3.1344  -3.0552  -3.0120  -2.9803  -2.8807  -2.8577  -2.8168  -2.8009
    -2.6676  -2.6232  -2.5464  -2.4763  -2.3569  -2.2713  -2.2409  -2.0352
    -2.0027  -1.9360  -1.8378  -1.6822  -1.4007  -1.3639  -1.3214  -1.1634
    -1.0508  -0.9896  -0.8988  -0.8050  -0.7483  -0.6086  -0.4458  -0.3945
    -0.1858  -0.1435

          k =-0.2500 0.1443 0.0000 (371769 PWs)   bands (ev):

   -59.8662 -59.8586 -56.5863 -56.5572 -46.5870 -46.2986 -31.6555 -31.6326
   -31.6031 -31.6024 -31.5935 -31.5157 -31.1026 -31.0247 -31.0109 -30.8898
   -30.8561 -30.5057 -30.1556 -29.8572 -29.7908 -29.5372 -29.3640 -29.2910
   -29.2621 -28.9387 -28.6527 -28.5296 -28.4871 -28.2950 -28.1837 -27.9504
   -27.8042 -27.6338 -27.5676 -27.5141 -27.4040 -27.3499 -27.3433 -27.2585
   -27.2426 -27.2064 -27.1933 -27.0501 -26.7691 -26.7559 -26.7369 -26.6950
   -26.5359 -26.2351 -26.1513 -26.1214 -25.3249 -25.1452 -24.8416 -24.7957
   -24.5627 -24.5341 -24.5197 -24.4445 -24.1789 -24.1297 -24.0180 -23.8424
   -23.7983 -23.7226 -23.5430 -23.5318 -23.4799 -23.4322 -23.4153 -23.3663
   -23.3097 -23.2621 -23.2205 -23.2192 -23.1553 -22.7494 -22.7345 -22.6269
   -22.6115 -22.5598 -22.4557 -22.0378 -21.8800 -21.6707 -21.3665 -21.3150
   -21.2060 -21.1582 -21.0420 -20.8531 -20.7643 -20.6353 -20.5538 -20.4622
   -20.3363 -20.1938 -20.0845 -20.0479 -19.9168 -19.7132 -19.6568 -19.5324
   -19.2940 -19.2305 -19.0909 -18.8900 -18.7742 -18.6207 -18.4297 -18.3021
   -18.2633 -18.1231 -17.9682 -17.9290 -17.8523 -17.7500 -17.7045 -17.5384
   -17.4778 -17.3725 -17.1918 -17.0905 -16.9906 -16.9594 -16.7610 -16.4935
   -16.3897 -16.3153 -16.2142 -16.1756 -16.0877 -16.0006 -15.6878 -15.6465
   -15.5494 -15.4269 -15.3226 -15.2323 -15.1309 -15.0163 -14.9894 -14.6812
   -14.4880 -14.2307 -14.1430 -14.0764 -13.9336 -13.7189 -13.6363 -13.4871
   -13.2250 -13.1693 -13.0961 -12.9651 -12.8668 -12.7242 -12.6114 -12.5859
   -12.4877 -12.2943 -12.2426 -12.1113 -12.0109 -11.8809 -11.8178 -11.6358
   -11.5808 -11.5003 -11.4182 -11.3519 -11.3162 -11.2269 -11.1936 -11.0857
   -10.8799 -10.8073 -10.7780 -10.7187 -10.5527 -10.4540 -10.4046 -10.2323
   -10.2095 -10.0623  -9.9195  -9.8367  -9.7532  -9.6343  -9.5728  -9.5211
    -9.5013  -9.3925  -9.3072  -9.2707  -9.1473  -9.0913  -9.0083  -8.9891
    -8.8955  -8.8105  -8.6945  -8.5743  -8.4612  -8.3286  -8.2895  -8.1499
    -8.0462  -7.9352  -7.8585  -7.8125  -7.6845  -7.5692  -7.5411  -7.4279
    -7.3726  -7.3191  -7.1901  -7.0951  -7.0332  -6.9919  -6.9637  -6.9017
    -6.8425  -6.7949  -6.6265  -6.5445  -6.4718  -6.4197  -6.3396  -6.2444
    -6.1309  -5.9579  -5.8969  -5.8411  -5.7498  -5.6759  -5.5982  -5.5691
    -5.5178  -5.4729  -5.3970  -5.2907  -5.2340  -5.2004  -5.1194  -4.9104
    -4.8696  -4.7571  -4.6301  -4.5213  -4.4706  -4.3440  -4.2625  -4.0973
    -3.9808  -3.8858  -3.6543  -3.5377  -3.4799  -3.3670  -3.2431  -3.2045
    -3.1477  -3.0929  -3.0163  -2.9941  -2.9410  -2.8719  -2.8170  -2.7829
    -2.6667  -2.6127  -2.5519  -2.4799  -2.3526  -2.2459  -2.1282  -2.0134
    -1.9531  -1.8483  -1.8042  -1.6981  -1.3863  -1.3690  -1.3307  -1.3079
    -1.0925  -1.0562  -0.9327  -0.8654  -0.6811  -0.6540  -0.4713  -0.2821
    -0.1731  -0.1052

          k = 0.2500 0.1443 0.0000 (371769 PWs)   bands (ev):

   -59.8662 -59.8586 -56.5863 -56.5572 -46.5870 -46.2986 -31.6555 -31.6326
   -31.6031 -31.6024 -31.5935 -31.5157 -31.1026 -31.0248 -31.0108 -30.8897
   -30.8563 -30.5057 -30.1530 -29.8561 -29.8022 -29.5371 -29.3623 -29.2911
   -29.2398 -28.9387 -28.6310 -28.6052 -28.5283 -28.1915 -28.1616 -27.9936
   -27.8034 -27.5734 -27.5674 -27.5142 -27.4683 -27.4040 -27.3472 -27.2585
   -27.2328 -27.1943 -27.1592 -27.0493 -26.7693 -26.7559 -26.7364 -26.6954
   -26.5359 -26.2339 -26.1511 -26.1214 -25.3249 -25.1452 -24.8417 -24.7954
   -24.5627 -24.5378 -24.5152 -24.4446 -24.1869 -24.1240 -24.0212 -23.8456
   -23.8162 -23.7044 -23.5376 -23.5317 -23.4789 -23.4380 -23.3952 -23.3664
   -23.3096 -23.2804 -23.2202 -23.2040 -23.1553 -22.7493 -22.7346 -22.6269
   -22.6115 -22.5563 -22.4628 -22.1078 -21.8529 -21.5908 -21.4106 -21.2867
   -21.2424 -21.1842 -21.0493 -20.8602 -20.7756 -20.5860 -20.4998 -20.3964
   -20.2840 -20.2182 -20.1325 -20.0952 -19.9148 -19.8164 -19.6208 -19.5743
   -19.3773 -19.1694 -19.0486 -18.8582 -18.7439 -18.6201 -18.4049 -18.3235
   -18.2564 -18.1050 -18.0327 -17.9343 -17.7845 -17.7405 -17.6787 -17.5810
   -17.4654 -17.4160 -17.1851 -17.1186 -16.9812 -16.9455 -16.8030 -16.4955
   -16.3992 -16.2965 -16.2192 -16.1498 -16.0843 -15.9971 -15.6884 -15.6403
   -15.5548 -15.4242 -15.3091 -15.2264 -15.1397 -15.0222 -14.9923 -14.7050
   -14.5064 -14.2327 -14.1230 -14.0335 -13.8635 -13.7367 -13.6581 -13.4883
   -13.2988 -13.1860 -13.1203 -12.9629 -12.8611 -12.7509 -12.5991 -12.5792
   -12.4904 -12.2789 -12.1831 -12.0813 -12.0267 -11.8420 -11.8077 -11.6723
   -11.5881 -11.5178 -11.4288 -11.3489 -11.2847 -11.2302 -11.2107 -11.0933
   -10.8690 -10.8081 -10.7807 -10.7292 -10.5601 -10.4484 -10.4106 -10.2164
   -10.1862 -10.0730  -9.9403  -9.8586  -9.7615  -9.6412  -9.5816  -9.5205
    -9.4995  -9.3841  -9.3237  -9.2740  -9.1371  -9.0977  -9.0082  -8.9793
    -8.8766  -8.8028  -8.6934  -8.5457  -8.4772  -8.3028  -8.2649  -8.1545
    -8.0332  -7.9964  -7.8743  -7.8343  -7.6293  -7.5779  -7.5398  -7.4425
    -7.3701  -7.3085  -7.1864  -7.1150  -7.0273  -7.0017  -6.9622  -6.9190
    -6.8429  -6.7937  -6.6311  -6.5430  -6.4542  -6.3780  -6.3417  -6.2458
    -6.1308  -5.9745  -5.9049  -5.8201  -5.7706  -5.6865  -5.6100  -5.5738
    -5.5302  -5.4570  -5.4235  -5.3310  -5.2274  -5.1287  -5.0736  -4.9219
    -4.8822  -4.7481  -4.6193  -4.5486  -4.4852  -4.3054  -4.2683  -4.1200
    -3.9761  -3.8889  -3.6693  -3.5322  -3.4981  -3.3530  -3.2488  -3.1984
    -3.1634  -3.0893  -3.0175  -2.9845  -2.9184  -2.8674  -2.8156  -2.7739
    -2.6707  -2.5799  -2.5193  -2.4527  -2.4087  -2.2487  -2.0956  -2.0611
    -1.9731  -1.9543  -1.8366  -1.6941  -1.3875  -1.3691  -1.3171  -1.1483
    -1.0976  -1.0667  -0.9490  -0.8682  -0.7104  -0.6339  -0.4594  -0.2911
    -0.1799  -0.1388

          k = 0.5000-0.2887 0.0000 (371814 PWs)   bands (ev):

   -59.8662 -59.8586 -56.5863 -56.5572 -46.5870 -46.2986 -31.6555 -31.6326
   -31.6031 -31.6024 -31.5935 -31.5157 -31.1026 -31.0249 -31.0108 -30.8897
   -30.8563 -30.5057 -30.1521 -29.8653 -29.7940 -29.5370 -29.3600 -29.2681
   -29.2645 -28.9387 -28.6937 -28.5301 -28.5072 -28.2619 -28.1813 -27.8366
   -27.8000 -27.7617 -27.5676 -27.5142 -27.4040 -27.3550 -27.3460 -27.2585
   -27.2299 -27.1958 -27.1903 -27.0503 -26.7692 -26.7557 -26.7368 -26.6952
   -26.5359 -26.2335 -26.1516 -26.1214 -25.3249 -25.1452 -24.8413 -24.7976
   -24.5627 -24.5325 -24.5142 -24.4506 -24.1658 -24.1406 -24.0121 -23.8416
   -23.7921 -23.7392 -23.5531 -23.5319 -23.4816 -23.4460 -23.3666 -23.3635
   -23.3099 -23.2959 -23.2202 -23.2180 -23.1554 -22.7493 -22.7346 -22.6269
   -22.6115 -22.5663 -22.4524 -21.9910 -21.8260 -21.7746 -21.3607 -21.2902
   -21.2242 -21.1296 -21.0051 -20.9205 -20.7100 -20.6859 -20.5919 -20.4877
   -20.3393 -20.1772 -20.0817 -20.0381 -19.8841 -19.6989 -19.6638 -19.5251
   -19.2729 -19.1974 -19.1267 -18.8430 -18.8034 -18.5993 -18.5088 -18.3287
   -18.2297 -18.1028 -18.0095 -17.9538 -17.8095 -17.7845 -17.7155 -17.5601
   -17.4490 -17.3635 -17.1794 -17.0771 -16.9850 -16.9360 -16.7172 -16.5112
   -16.4159 -16.3362 -16.2162 -16.1838 -16.0843 -15.9989 -15.6847 -15.6444
   -15.5007 -15.4541 -15.3273 -15.2341 -15.1308 -15.0214 -14.9954 -14.6775
   -14.4488 -14.2502 -14.2007 -14.0909 -13.9517 -13.6927 -13.6263 -13.4976
   -13.2097 -13.1160 -13.0877 -12.9691 -12.8494 -12.7064 -12.6074 -12.5553
   -12.5101 -12.3510 -12.2944 -12.1290 -11.9881 -11.9031 -11.8310 -11.6038
   -11.5480 -11.4914 -11.4164 -11.3492 -11.3045 -11.2452 -11.1793 -11.0598
   -10.9355 -10.8298 -10.7591 -10.7155 -10.5640 -10.4546 -10.3931 -10.2561
   -10.2214 -10.0529  -9.9071  -9.8492  -9.7411  -9.6367  -9.5208  -9.5128
    -9.4864  -9.4251  -9.3204  -9.2297  -9.1663  -9.0961  -9.0192  -9.0080
    -8.9141  -8.8032  -8.7005  -8.5863  -8.4667  -8.2988  -8.2818  -8.1336
    -8.0415  -7.9722  -7.8634  -7.7802  -7.6768  -7.5643  -7.5388  -7.4133
    -7.3860  -7.3328  -7.1890  -7.0809  -7.0451  -7.0176  -6.9739  -6.8920
    -6.8377  -6.7908  -6.6421  -6.5401  -6.4706  -6.4046  -6.2935  -6.2455
    -6.1433  -5.9875  -5.9222  -5.8504  -5.7384  -5.7003  -5.5942  -5.5346
    -5.5064  -5.4863  -5.3744  -5.2958  -5.2505  -5.1940  -5.1527  -4.8949
    -4.8562  -4.7736  -4.6342  -4.5043  -4.4517  -4.3876  -4.2697  -4.0919
    -3.9822  -3.8740  -3.6567  -3.5357  -3.4523  -3.3710  -3.2445  -3.2142
    -3.1094  -3.0492  -3.0002  -2.9766  -2.9474  -2.8432  -2.8324  -2.8000
    -2.6715  -2.6346  -2.5834  -2.5026  -2.3228  -2.2617  -2.1888  -2.0626
    -1.9608  -1.8536  -1.8011  -1.6824  -1.3932  -1.3731  -1.3322  -1.2964
    -1.0504  -1.0193  -0.9512  -0.7198  -0.6848  -0.6727  -0.4687  -0.4090
    -0.1730  -0.0717

          k =-0.5000-0.2887 0.0000 (371814 PWs)   bands (ev):

   -59.8662 -59.8586 -56.5863 -56.5572 -46.5870 -46.2986 -31.6555 -31.6326
   -31.6031 -31.6024 -31.5935 -31.5157 -31.1027 -31.0251 -31.0105 -30.8894
   -30.8567 -30.5057 -30.1465 -29.8653 -29.8138 -29.5369 -29.3528 -29.2935
   -29.1930 -28.9386 -28.7220 -28.6225 -28.5283 -28.1878 -28.0364 -27.9821
   -27.8022 -27.5858 -27.5747 -27.5675 -27.5141 -27.4040 -27.3471 -27.2585
   -27.2297 -27.1942 -27.1184 -27.0490 -26.7695 -26.7557 -26.7357 -26.6960
   -26.5358 -26.2311 -26.1511 -26.1214 -25.3249 -25.1452 -24.8416 -24.7970
   -24.5627 -24.5385 -24.5062 -24.4511 -24.1860 -24.1255 -24.0181 -23.8524
   -23.8230 -23.7047 -23.5347 -23.5313 -23.4796 -23.4224 -23.3934 -23.3664
   -23.3093 -23.2948 -23.2203 -23.1949 -23.1555 -22.7492 -22.7347 -22.6270
   -22.6115 -22.5603 -22.4728 -22.1218 -21.8126 -21.5692 -21.4515 -21.3028
   -21.2302 -21.1581 -21.0827 -20.8778 -20.7628 -20.5741 -20.4659 -20.3841
   -20.2514 -20.2350 -20.1491 -20.1010 -19.9320 -19.8658 -19.6242 -19.5762
   -19.3633 -19.2237 -19.0281 -18.7919 -18.6481 -18.5880 -18.4716 -18.3582
   -18.3082 -18.0835 -18.0143 -17.9914 -17.7707 -17.7093 -17.6603 -17.5932
   -17.4931 -17.4432 -17.1650 -17.1091 -16.9811 -16.9301 -16.7918 -16.4999
   -16.4335 -16.2796 -16.2337 -16.1603 -16.0849 -15.9780 -15.6842 -15.6350
   -15.5216 -15.4283 -15.2979 -15.2268 -15.1524 -15.0336 -15.0069 -14.7189
   -14.5051 -14.2375 -14.1175 -14.0248 -13.8605 -13.7374 -13.6454 -13.5014
   -13.2977 -13.1856 -13.1333 -12.9611 -12.8667 -12.7635 -12.6009 -12.5566
   -12.4902 -12.2677 -12.1928 -12.0835 -12.0139 -11.8465 -11.8291 -11.6402
   -11.5375 -11.5067 -11.4575 -11.3406 -11.2943 -11.2519 -11.2037 -11.0854
   -10.8857 -10.8109 -10.7904 -10.7303 -10.5749 -10.4427 -10.4130 -10.2257
   -10.1745 -10.0815  -9.9462  -9.8665  -9.7657  -9.6386  -9.5886  -9.5186
    -9.4867  -9.3829  -9.3185  -9.2671  -9.1336  -9.1189  -9.0082  -8.9877
    -8.8787  -8.7915  -8.6985  -8.5249  -8.4817  -8.3015  -8.2030  -8.1448
    -8.0582  -7.9824  -7.9134  -7.8575  -7.6037  -7.5858  -7.4977  -7.4502
    -7.3782  -7.3029  -7.1920  -7.1334  -7.0440  -7.0092  -6.9749  -6.9323
    -6.8271  -6.7945  -6.6464  -6.5386  -6.4379  -6.3354  -6.2710  -6.2255
    -6.1388  -6.1032  -5.8876  -5.8161  -5.7706  -5.7177  -5.6216  -5.5822
    -5.5069  -5.4648  -5.4240  -5.3487  -5.2274  -5.0796  -5.0594  -4.9202
    -4.8829  -4.7570  -4.6121  -4.5513  -4.4985  -4.2962  -4.2796  -4.1369
    -3.9727  -3.8863  -3.6773  -3.5226  -3.5009  -3.3477  -3.2505  -3.2040
    -3.1541  -3.0449  -3.0092  -2.9574  -2.8573  -2.8314  -2.8272  -2.7674
    -2.6693  -2.5841  -2.5220  -2.4645  -2.4261  -2.3134  -2.2475  -2.0677
    -1.9912  -1.9629  -1.8579  -1.6788  -1.3955  -1.3648  -1.3240  -1.1067
    -1.0614  -0.9992  -0.8939  -0.8146  -0.7361  -0.6079  -0.4422  -0.3687
    -0.2174  -0.1237

          k =-0.2500-0.7217 0.0000 (371763 PWs)   bands (ev):

   -59.8662 -59.8586 -56.5863 -56.5572 -46.5870 -46.2986 -31.6555 -31.6326
   -31.6031 -31.6024 -31.5935 -31.5157 -31.1026 -31.0248 -31.0108 -30.8897
   -30.8563 -30.5057 -30.1530 -29.8562 -29.8021 -29.5371 -29.3592 -29.3005
   -29.2324 -28.9387 -28.6799 -28.5328 -28.5246 -28.2575 -28.1836 -27.8441
   -27.8058 -27.7355 -27.5676 -27.5141 -27.4040 -27.3690 -27.3470 -27.2585
   -27.2356 -27.1948 -27.1803 -27.0498 -26.7692 -26.7559 -26.7363 -26.6954
   -26.5359 -26.2334 -26.1516 -26.1214 -25.3250 -25.1452 -24.8413 -24.7960
   -24.5627 -24.5323 -24.5206 -24.4462 -24.1646 -24.1449 -24.0097 -23.8428
   -23.7963 -23.7345 -23.5565 -23.5319 -23.4799 -23.4329 -23.3756 -23.3662
   -23.3097 -23.2899 -23.2211 -23.2195 -23.1554 -22.7493 -22.7346 -22.6269
   -22.6115 -22.5664 -22.4476 -22.0162 -21.8331 -21.7416 -21.3843 -21.2829
   -21.2030 -21.1350 -21.0142 -20.9061 -20.7185 -20.6936 -20.5964 -20.4863
   -20.3592 -20.1851 -20.0932 -19.9925 -19.9006 -19.6974 -19.6082 -19.4899
   -19.3643 -19.1773 -19.0961 -18.8620 -18.7866 -18.6350 -18.5560 -18.2978
   -18.1954 -18.1045 -18.0210 -17.9609 -17.8520 -17.7826 -17.6984 -17.5395
   -17.4491 -17.3661 -17.1834 -17.0620 -16.9832 -16.9346 -16.7081 -16.5229
   -16.4205 -16.3426 -16.2142 -16.1537 -16.0852 -15.9939 -15.6911 -15.6391
   -15.5285 -15.4380 -15.3255 -15.2393 -15.1355 -15.0326 -15.0001 -14.6663
   -14.4425 -14.2512 -14.2011 -14.0907 -13.9597 -13.7167 -13.6248 -13.4882
   -13.2041 -13.1317 -13.0925 -12.9507 -12.8580 -12.6856 -12.6155 -12.5427
   -12.5133 -12.3486 -12.2763 -12.1282 -11.9999 -11.9024 -11.8058 -11.6028
   -11.5747 -11.5010 -11.4204 -11.3481 -11.3155 -11.2275 -11.1621 -11.0681
   -10.9333 -10.8365 -10.8039 -10.6973 -10.5589 -10.4595 -10.3958 -10.2548
   -10.2046 -10.0563  -9.9131  -9.8341  -9.7384  -9.6328  -9.5203  -9.5143
    -9.4881  -9.4317  -9.2984  -9.2337  -9.1776  -9.0956  -9.0275  -9.0081
    -8.9193  -8.8058  -8.6991  -8.5567  -8.4657  -8.3228  -8.2583  -8.1416
    -8.0852  -7.9363  -7.8592  -7.8339  -7.6622  -7.5612  -7.5331  -7.4251
    -7.3616  -7.3135  -7.1975  -7.1194  -7.0332  -6.9935  -6.9593  -6.9167
    -6.8269  -6.8037  -6.6302  -6.5401  -6.4688  -6.4003  -6.3063  -6.2517
    -6.1327  -5.9888  -5.9215  -5.8369  -5.7459  -5.6873  -5.6202  -5.5477
    -5.5105  -5.4505  -5.3938  -5.3063  -5.2542  -5.1551  -5.1373  -4.9206
    -4.8516  -4.7760  -4.6327  -4.5277  -4.4422  -4.3856  -4.2595  -4.1007
    -3.9861  -3.8719  -3.6440  -3.5398  -3.4535  -3.3732  -3.2372  -3.2052
    -3.1025  -3.0566  -3.0175  -2.9858  -2.9240  -2.8663  -2.8259  -2.7995
    -2.6710  -2.6469  -2.5726  -2.4953  -2.3129  -2.2596  -2.2193  -2.0142
    -1.9473  -1.9117  -1.8263  -1.6806  -1.3977  -1.3679  -1.3360  -1.2368
    -1.0491  -1.0056  -0.9198  -0.7773  -0.7416  -0.6254  -0.4536  -0.3937
    -0.1757  -0.1127

          k =-0.5000-0.5774 0.0000 (371763 PWs)   bands (ev):

   -59.8662 -59.8586 -56.5863 -56.5572 -46.5870 -46.2986 -31.6555 -31.6326
   -31.6031 -31.6024 -31.5935 -31.5157 -31.1026 -31.0250 -31.0106 -30.8896
   -30.8565 -30.5057 -30.1493 -29.8653 -29.8041 -29.5370 -29.3560 -29.2878
   -29.2232 -28.9387 -28.7030 -28.5799 -28.5281 -28.1938 -28.1506 -27.8960
   -27.8020 -27.6964 -27.5676 -27.5142 -27.4412 -27.4040 -27.3471 -27.2585
   -27.2298 -27.1942 -27.1469 -27.0497 -26.7693 -26.7557 -26.7363 -26.6956
   -26.5358 -26.2323 -26.1514 -26.1214 -25.3249 -25.1452 -24.8415 -24.7973
   -24.5627 -24.5360 -24.5097 -24.4509 -24.1777 -24.1311 -24.0153 -23.8437
   -23.8159 -23.7166 -23.5434 -23.5318 -23.4805 -23.4374 -23.3831 -23.3663
   -23.3094 -23.2794 -23.2203 -23.2163 -23.1555 -22.7492 -22.7346 -22.6269
   -22.6115 -22.5630 -22.4616 -22.0692 -21.8286 -21.6526 -21.4127 -21.3137
   -21.1829 -21.1343 -21.0956 -20.8613 -20.7633 -20.6089 -20.5314 -20.4602
   -20.3178 -20.1873 -20.0992 -20.0655 -19.9163 -19.7477 -19.6553 -19.5768
   -19.3208 -19.2183 -19.0569 -18.8145 -18.7134 -18.6127 -18.4885 -18.3559
   -18.2575 -18.0937 -18.0082 -17.9506 -17.8317 -17.7348 -17.6907 -17.5691
   -17.4669 -17.4039 -17.1714 -17.0899 -16.9829 -16.9288 -16.7681 -16.5016
   -16.4235 -16.3025 -16.2287 -16.1722 -16.0844 -15.9881 -15.6846 -15.6393
   -15.5163 -15.4373 -15.3136 -15.2303 -15.1391 -15.0279 -15.0004 -14.6983
   -14.4885 -14.2339 -14.1425 -14.0697 -13.9250 -13.7078 -13.6346 -13.4989
   -13.2247 -13.1751 -13.1075 -12.9613 -12.8621 -12.7433 -12.6067 -12.5732
   -12.4897 -12.2880 -12.2379 -12.1249 -11.9923 -11.8767 -11.8321 -11.6095
   -11.5533 -11.4999 -11.4367 -11.3531 -11.2884 -11.2477 -11.1941 -11.0798
   -10.8940 -10.8193 -10.7842 -10.7319 -10.5549 -10.4583 -10.3974 -10.2341
   -10.2190 -10.0551  -9.9256  -9.8592  -9.7542  -9.6225  -9.5741  -9.5193
    -9.4896  -9.3901  -9.3063  -9.2694  -9.1460  -9.1099  -9.0085  -9.0010
    -8.8948  -8.7966  -8.6974  -8.5607  -8.4737  -8.3049  -8.2341  -8.1452
    -8.0529  -7.9752  -7.8754  -7.8280  -7.6434  -7.5666  -7.5291  -7.4248
    -7.3842  -7.3171  -7.1879  -7.1110  -7.0436  -7.0100  -6.9763  -6.9127
    -6.8283  -6.7961  -6.6449  -6.5394  -6.4538  -6.3652  -6.2869  -6.2481
    -6.1367  -6.0344  -5.9080  -5.8376  -5.7479  -5.7112  -5.6123  -5.5550
    -5.5096  -5.4694  -5.4042  -5.3266  -5.2407  -5.1347  -5.1043  -4.9064
    -4.8595  -4.7709  -4.6233  -4.5314  -4.4765  -4.3432  -4.2656  -4.1193
    -3.9753  -3.8808  -3.6633  -3.5304  -3.4793  -3.3597  -3.2468  -3.2010
    -3.1365  -3.0580  -3.0031  -2.9620  -2.9009  -2.8399  -2.8271  -2.7868
    -2.6704  -2.6163  -2.5526  -2.4956  -2.3634  -2.2564  -2.2258  -2.0642
    -1.9730  -1.9306  -1.8407  -1.6759  -1.3912  -1.3724  -1.3313  -1.1823
    -1.0506  -1.0078  -0.9416  -0.7560  -0.7207  -0.6260  -0.4581  -0.3968
    -0.1972  -0.1014

!    total energy              =    -786.29369509 Ry
     Harris-Foulkes estimate   =    -786.29369511 Ry
     estimated scf accuracy    <          7.8E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =  -34082.40333531 Ry
     hartree contribution      =   17096.62462868 Ry
     xc contribution           =    -602.78833308 Ry
     ewald contribution        =   16802.27493964 Ry
     one-center paw contrib.   =      -0.00159503 Ry

     convergence has been achieved in  41 iterations

     Forces acting on atoms (Ry/au):

     atom    1 type  1   force =  -125.82192014  -72.64160402   -0.00085931
     atom    2 type  1   force =  -125.84052940  -72.65351871   -0.00081832
     atom    3 type  1   force =   -35.99345455  -62.60478207   -0.00668247
     atom    4 type  1   force =   -35.95416245  -62.55377637    0.00597555
     atom    5 type  1   force =   -35.91177702  -62.51466072   -0.00217197
     atom    6 type  1   force =   -35.93641961  -62.50049194   -0.00524499
     atom    7 type  1   force =   -35.83293644  -62.41600212    0.00331773
     atom    8 type  1   force =   -35.24571943  -62.56240474   -0.00241044
     atom    9 type  1   force =    74.52994899 -130.34083038    0.00011418
     atom   10 type  1   force =   -36.09914981  -60.53927169   -0.00044680
     atom   11 type  1   force =   -36.03896722  -60.95516183    0.00355256
     atom   12 type  1   force =   -35.99893965  -60.96941390   -0.00354017
     atom   13 type  1   force =   -36.00122979  -60.98011496    0.00805522
     atom   14 type  1   force =   -35.98452906  -60.99438155    0.00341560
     atom   15 type  1   force =   -36.03963114  -61.11541570    0.00463681
     atom   16 type  1   force =    75.62153699 -129.70955225    0.00087510
     atom   17 type  1   force =   -72.22600871    0.13243895   -0.00372120
     atom   18 type  1   force =   -72.13945721    0.15418818    0.00147901
     atom   19 type  1   force =   -72.12300573    0.15931570   -0.00329229
     atom   20 type  1   force =   -72.09192243    0.15008918    0.00681929
     atom   21 type  1   force =   -71.98431587    0.17111195   -0.00429730
     atom   22 type  1   force =   -71.80981276    0.75722260   -0.00077639
     atom   23 type  1   force =   -75.61870001  129.71137288    0.00027261
     atom   24 type  1   force =   -70.43507548   -0.99348259   -0.00100954
     atom   25 type  1   force =   -70.78495205   -0.71780397   -0.01237031
     atom   26 type  1   force =   -70.79344419   -0.69504537   -0.01207194
     atom   27 type  1   force =   -70.78879797   -0.69735931   -0.02254356
     atom   28 type  1   force =   -70.82303893   -0.67576527   -0.00470804
     atom   29 type  1   force =   -70.95631244   -0.65016130   -0.00315279
     atom   30 type  1   force =   -74.52915711  130.34311583    0.00030855
     atom   31 type  1   force =    -0.05066939   -0.02765737    0.00549204
     atom   32 type  1   force =    -0.07820162   -0.04906844   -0.00690618
     atom   33 type  1   force =     0.00872358   -0.15872525   -0.23928350
     atom   34 type  1   force =    -0.02277052   -0.12042315   -0.08663954
     atom   35 type  1   force =    -0.06648978   -0.04815869    0.00477102
     atom   36 type  1   force =     0.04508554    0.49071813    0.00229827
     atom   37 type  1   force =    36.03488592   61.11722619    0.00257154
     atom   38 type  1   force =    -0.00376779    0.00072725   -0.04690226
     atom   39 type  1   force =     0.37840750    0.02523252   -1.12809295
     atom   40 type  1   force =    -0.01112871    0.04907562   -0.68500688
     atom   41 type  1   force =     0.01451286   -0.18566477   -0.23253539
     atom   42 type  1   force =    -0.01463209    0.01636700   -0.00698752
     atom   43 type  1   force =    -0.00544314    0.49929889    0.00167026
     atom   44 type  1   force =    35.98729206   61.00337830    0.00050775
     atom   45 type  1   force =     0.04007368    0.05874906   -0.10326007
     atom   46 type  1   force =    -0.15985488    0.02290666   -0.96682822
     atom   47 type  1   force =     0.01672418   -0.02142013   -0.59773358
     atom   48 type  1   force =     0.16119279   -0.17250735   -0.71940483
     atom   49 type  1   force =     0.04890224   -0.08190714   -0.07166484
     atom   50 type  1   force =    -0.03595857    0.44306381   -0.00147733
     atom   51 type  1   force =    36.00917362   60.97802029   -0.01235394
     atom   52 type  1   force =    -0.04307160   -0.01297518   -0.04230844
     atom   53 type  1   force =    -0.21680906    0.16578975   -0.41655110
     atom   54 type  1   force =     0.25764380   -0.30719081   -1.19582970
     atom   55 type  1   force =     0.03182028   -0.06187071   -0.62076516
     atom   56 type  1   force =    -0.00406721   -0.32618436   -0.27931128
     atom   57 type  1   force =    -0.03834487    0.46120231    0.00426557
     atom   58 type  1   force =    35.99064105   60.94191123   -0.00076819
     atom   59 type  1   force =    -0.04335489   -0.03349407    0.00841139
     atom   60 type  1   force =    -0.19163425    0.18072810   -0.15726896
     atom   61 type  1   force =     0.11248678    0.44510169   -1.41603200
     atom   62 type  1   force =    -0.24649842   -0.21208587   -0.82418519
     atom   63 type  1   force =    -0.03015754   -0.01227527   -0.00348848
     atom   64 type  1   force =    -0.06190678    0.43876037   -0.00376977
     atom   65 type  1   force =    36.04116704   60.95184380   -0.00518952
     atom   66 type  1   force =     0.43625659   -0.20589114    0.00126374
     atom   67 type  1   force =     0.41541551   -0.24656251   -0.00116385
     atom   68 type  1   force =     0.39610547   -0.24695661   -0.01097241
     atom   69 type  1   force =     0.37805182   -0.24098269   -0.00513791
     atom   70 type  1   force =     0.35395801   -0.26983602    0.00429345
     atom   71 type  1   force =     0.06632273    0.03987568   -0.00072517
     atom   72 type  1   force =    36.09495189   60.54020070    0.00207979
     atom   73 type  1   force =    70.94408201    0.65248653    0.00591904
     atom   74 type  1   force =    70.80214952    0.67319993    0.01814792
     atom   75 type  1   force =    70.83445009    0.70529139    0.00158116
     atom   76 type  1   force =    70.78623694    0.67928448   -0.00783316
     atom   77 type  1   force =    70.80990232    0.73090707    0.00533249
     atom   78 type  1   force =    70.48393509    0.99462182    0.00073646
     atom   79 type  1   force =   125.83637432   72.65126665    0.00071744
     atom   80 type  1   force =    -0.06146660   -0.03654501    0.00057020
     atom   81 type  1   force =    -0.34093785    0.27419172   -0.00782807
     atom   82 type  1   force =    -0.36198229    0.24640453   -0.00099733
     atom   83 type  1   force =    -0.40079190    0.25985954    0.02159200
     atom   84 type  1   force =    -0.41738180    0.25029640    0.00090942
     atom   85 type  1   force =    -0.45365539    0.21114726    0.00008207
     atom   86 type  1   force =    35.24427044   62.56175768   -0.00005517
     atom   87 type  1   force =     0.06604013   -0.43648856    0.00109573
     atom   88 type  1   force =     0.01794909    0.03594920    0.00090046
     atom   89 type  1   force =     0.22338816    0.11743057   -0.27748969
     atom   90 type  1   force =     0.19966047   -0.10544381   -0.34185724
     atom   91 type  1   force =     0.06131074    0.00081802   -0.01839131
     atom   92 type  1   force =     0.07009479    0.03120150    0.00541853
     atom   93 type  1   force =    35.84047298   62.41762522   -0.00583589
     atom   94 type  1   force =     0.03481574   -0.46124809    0.01180708
     atom   95 type  1   force =     0.06629509    0.32766536   -0.25450475
     atom   96 type  1   force =     0.06144926   -0.09948553   -0.50283614
     atom   97 type  1   force =    -0.11120506   -0.13254914   -0.61420382
     atom   98 type  1   force =     0.05299100   -0.14728263   -0.22649139
     atom   99 type  1   force =     0.00994892    0.02472333   -0.00799671
     atom  100 type  1   force =    35.94633393   62.51707447    0.00031715
     atom  101 type  1   force =     0.02526986   -0.47897056    0.00931436
     atom  102 type  1   force =    -0.20508723    0.33524194   -0.45118077
     atom  103 type  1   force =     0.44213321   -0.06751542   -1.46481270
     atom  104 type  1   force =     0.02923592    0.09252934   -0.72943943
     atom  105 type  1   force =     0.03573198   -0.19649328   -0.43023405
     atom  106 type  1   force =     0.02192662   -0.04532592   -0.09006792
     atom  107 type  1   force =    35.92128711   62.52185701   -0.00548196
     atom  108 type  1   force =     0.00638861   -0.49326448    0.01180650
     atom  109 type  1   force =    -0.01484502    0.13347801   -0.07407476
     atom  110 type  1   force =     0.01831850    0.16960999   -0.36030364
     atom  111 type  1   force =    -0.14374240   -0.12028122   -2.11402477
     atom  112 type  1   force =     0.19244111   -0.21573299   -0.82269533
     atom  113 type  1   force =     0.05483015   -0.00411780   -0.05613753
     atom  114 type  1   force =    35.94513236   62.55707932   -0.00127007
     atom  115 type  1   force =    -0.04651236   -0.50314807    0.00257564
     atom  116 type  1   force =     0.05191173    0.02798303   -0.00822339
     atom  117 type  1   force =     0.06994900    0.17704561   -0.12102925
     atom  118 type  1   force =    -0.19553462    0.21307339   -0.51680459
     atom  119 type  1   force =    -0.02418663   -0.02935391   -0.08031863
     atom  120 type  1   force =     0.03146667    0.02108813    0.00449783
     atom  121 type  1   force =    35.98540501   62.61089887   -0.00089702
     atom  122 type  1   force =    71.75896037   -0.75835373    0.00090057
     atom  123 type  1   force =    71.97558462   -0.17714710    0.00289060
     atom  124 type  1   force =    72.07701282   -0.13403924    0.00395464
     atom  125 type  1   force =    72.05100287   -0.15099749   -0.00129451
     atom  126 type  1   force =    72.14370356   -0.15442195   -0.00047673
     atom  127 type  1   force =    72.22227078   -0.13409847   -0.00267157
     atom  128 type  1   force =   125.82151422   72.63898616    0.00090181
     atom  129 type  1   force =    -0.01941226    0.22252886    0.64662583
     atom  130 type  1   force =    -0.06047909   -0.07336036    0.47765923
     atom  131 type  1   force =     0.13979395    0.07716693    0.71005335
     atom  132 type  1   force =     0.13762687    0.01465520    0.60799729
     atom  133 type  1   force =    -0.57552464   -0.02095207    1.49928179
     atom  134 type  1   force =     0.13403038   -0.10585489    0.61074950
     atom  135 type  1   force =    -0.11857356   -0.27614195    0.69905501
     atom  136 type  1   force =    -0.01989812    0.24082050    1.22345430
     atom  137 type  1   force =     0.02090158    0.10866189    2.08396943
     atom  138 type  1   force =    -0.00166018    0.02384394    0.65599291
     atom  139 type  1   force =     0.04057588    0.04687038    0.53730208
     atom  140 type  2   force =     0.00500660    0.02626122    0.08233383
     atom  141 type  1   force =    -0.24525108   -0.06572354    0.96599198
     atom  142 type  1   force =    -0.06226492    0.15765451    0.91584322
     atom  143 type  1   force =    -0.13960846   -0.37790436    1.43585342
     atom  144 type  2   force =    -0.00328433   -0.02661780    0.19634626
     atom  145 type  2   force =     0.03461495   -0.02438772    0.21272464
     atom  146 type  2   force =     0.00734123    0.17697411    0.36999094
     atom  147 type  2   force =    -0.10161322    0.09262418    0.21006166
     atom  148 type  2   force =    -0.01936546    0.06126142    0.12767911
     atom  149 type  2   force =    -0.08576877    0.01143478    0.27110354
     atom  150 type  2   force =    -0.08936222    0.10928166    0.32471828
     atom  151 type  1   force =     0.11214536   -0.07469867    0.66969037
     atom  152 type  2   force =    -0.04044197   -0.05545333    0.16850504
     atom  153 type  1   force =     0.23816420   -0.13244757    0.92101160
     atom  154 type  1   force =    -0.30098451   -0.19689470    1.14830675
     atom  155 type  2   force =     0.09626573    0.17445988    0.29253683
     atom  156 type  1   force =     0.09979189    0.00676031    0.59588174
     atom  157 type  2   force =    -0.00205060    0.00657962    0.26236163
     atom  158 type  2   force =    -0.02016738    0.16663416    0.46492354

     Total force =   647.681262     Total SCF correction =     0.000272


     entering subroutine stress ...

          total   stress  (Ry/bohr**3)                   (kbar)     P=
1879.85
   0.02208952   0.00579788  -0.00003345       3249.48    852.90     -4.92
   0.00579788   0.01543249   0.00000885        852.90   2270.20      1.30
  -0.00003345   0.00000885   0.00081498         -4.92      1.30    119.89


     BFGS Geometry Optimization

     The maximum number of steps has been reached.

     End of BFGS Geometry Optimization
Begin final coordinates

ATOMIC_POSITIONS (angstrom)
C        1.452300000   2.309600000   0.000000000
C        3.911800000   3.729600000   0.000000000
C       -1.007200000   2.309600000   0.000000000
C       -3.466700000   2.309600000   0.000000000
C       -5.926200000   2.309600000   0.000000000
C       -8.385800000   2.309600000   0.000000000
C      -10.845300000   2.309600000   0.000000000
C      -13.304800000   2.309600000   0.000000000
C      -15.764300000   2.309600000   0.000000000
C        1.452300000   3.729600000   0.000000000
C       -1.007200000   3.729600000   0.000000000
C       -3.466700000   3.729600000   0.000000000
C       -5.926200000   3.729600000   0.000000000
C       -8.385800000   3.729600000   0.000000000
C      -10.845300000   3.729600000   0.000000000
C      -13.304800000   3.729600000   0.000000000
C        0.222500000   0.179600000   0.000000000
C       -1.007200000  -1.950400000   0.000000000
C       -2.237000000  -4.080400000   0.000000000
C       -3.466700000  -6.210400000   0.000000000
C       -4.696500000  -8.340400000   0.000000000
C       -5.926200000 -10.470400000   0.000000000
C       -7.156000000 -12.600400000   0.000000000
C        2.682000000   1.599600000   0.000000000
C        1.452300000  -0.530400000   0.000000000
C        0.222500000  -2.660400000   0.000000000
C       -1.007200000  -4.790400000   0.000000000
C       -2.237000000  -6.920400000   0.000000000
C       -3.466700000  -9.050400000   0.000000000
C       -4.696500000 -11.180400000   0.000000000
C       -2.237000000   0.179600000   0.000000000
C       -3.466700000  -1.950400000   0.000000000
C       -4.696500000  -4.080400000   0.000000000
C       -5.926200000  -6.210400000   0.000000000
C       -7.156000000  -8.340400000   0.000000000
C       -8.385800000 -10.470400000   0.000000000
C       -9.615500000 -12.600400000   0.000000000
C       -4.696500000   0.179600000   0.000000000
C       -5.926200000  -1.950400000   0.000000000
C       -7.156000000  -4.080400000   0.000000000
C       -8.385800000  -6.210400000   0.000000000
C       -9.615500000  -8.340400000   0.000000000
C      -10.845300000 -10.470400000   0.000000000
C      -12.075000000 -12.600400000   0.000000000
C       -7.156000000   0.179600000   0.000000000
C       -8.385800000  -1.950400000   0.000000000
C       -9.615500000  -4.080400000   0.000000000
C      -10.845300000  -6.210400000   0.000000000
C      -12.075000000  -8.340400000   0.000000000
C      -13.304800000 -10.470400000   0.000000000
C      -14.534500000 -12.600400000   0.000000000
C       -9.615500000   0.179600000   0.000000000
C      -10.845300000  -1.950400000   0.000000000
C      -12.075000000  -4.080400000   0.000000000
C      -13.304800000  -6.210400000   0.000000000
C      -14.534500000  -8.340400000   0.000000000
C      -15.764300000 -10.470400000   0.000000000
C      -16.994100000 -12.600400000   0.000000000
C      -12.075000000   0.179600000   0.000000000
C      -13.304800000  -1.950400000   0.000000000
C      -14.534500000  -4.080400000   0.000000000
C      -15.764300000  -6.210400000   0.000000000
C      -16.994100000  -8.340400000   0.000000000
C      -18.223800000 -10.470400000   0.000000000
C      -19.453600000 -12.600400000   0.000000000
C      -14.534500000   0.179600000   0.000000000
C      -15.764300000  -1.950400000   0.000000000
C      -16.994100000  -4.080400000   0.000000000
C      -18.223800000  -6.210400000   0.000000000
C      -19.453600000  -8.340400000   0.000000000
C      -20.683300000 -10.470400000   0.000000000
C      -21.913100000 -12.600400000   0.000000000
C      -16.994100000   0.179600000   0.000000000
C      -18.223800000  -1.950400000   0.000000000
C      -19.453600000  -4.080400000   0.000000000
C      -20.683300000  -6.210400000   0.000000000
C      -21.913100000  -8.340400000   0.000000000
C      -23.142800000 -10.470400000   0.000000000
C      -24.372600000 -12.600400000   0.000000000
C        0.222500000   1.599600000   0.000000000
C       -1.007200000  -0.530400000   0.000000000
C       -2.237000000  -2.660400000   0.000000000
C       -3.466700000  -4.790400000   0.000000000
C       -4.696500000  -6.920400000   0.000000000
C       -5.926200000  -9.050400000   0.000000000
C       -7.156000000 -11.180400000   0.000000000
C       -2.237000000   1.599600000   0.000000000
C       -3.466700000  -0.530400000   0.000000000
C       -4.696500000  -2.660400000   0.000000000
C       -5.926200000  -4.790400000   0.000000000
C       -7.156000000  -6.920400000   0.000000000
C       -8.385800000  -9.050400000   0.000000000
C       -9.615500000 -11.180400000   0.000000000
C       -4.696500000   1.599600000   0.000000000
C       -5.926200000  -0.530400000   0.000000000
C       -7.156000000  -2.660400000   0.000000000
C       -8.385800000  -4.790400000   0.000000000
C       -9.615500000  -6.920400000   0.000000000
C      -10.845300000  -9.050400000   0.000000000
C      -12.075000000 -11.180400000   0.000000000
C       -7.156000000   1.599600000   0.000000000
C       -8.385800000  -0.530400000   0.000000000
C       -9.615500000  -2.660400000   0.000000000
C      -10.845300000  -4.790400000   0.000000000
C      -12.075000000  -6.920400000   0.000000000
C      -13.304800000  -9.050400000   0.000000000
C      -14.534500000 -11.180400000   0.000000000
C       -9.615500000   1.599600000   0.000000000
C      -10.845300000  -0.530400000   0.000000000
C      -12.075000000  -2.660400000   0.000000000
C      -13.304800000  -4.790400000   0.000000000
C      -14.534500000  -6.920400000   0.000000000
C      -15.764300000  -9.050400000   0.000000000
C      -16.994100000 -11.180400000   0.000000000
C      -12.075000000   1.599600000   0.000000000
C      -13.304800000  -0.530400000   0.000000000
C      -14.534500000  -2.660400000   0.000000000
C      -15.764300000  -4.790400000   0.000000000
C      -16.994100000  -6.920400000   0.000000000
C      -18.223800000  -9.050400000   0.000000000
C      -19.453600000 -11.180400000   0.000000000
C      -14.534500000   1.599600000   0.000000000
C      -15.764300000  -0.530400000   0.000000000
C      -16.994100000  -2.660400000   0.000000000
C      -18.223800000  -4.790400000   0.000000000
C      -19.453600000  -6.920400000   0.000000000
C      -20.683300000  -9.050400000   0.000000000
C      -21.913100000 -11.180400000   0.000000000
C       -8.118900000  -4.183200000   1.117200000
C       -8.991000000  -5.278800000   1.157700000
C      -10.396000000  -5.118200000   1.118800000
C      -10.949300000  -3.769100000   1.033900000
C      -10.061600000  -2.668300000   0.993400000
C       -8.671400000  -2.836000000   1.032400000
C      -11.283700000  -6.218900000   1.159200000
C      -12.354200000  -3.608500000   0.994900000
C      -13.226400000  -4.704000000   1.035500000
C      -12.673900000  -6.051200000   1.120300000
C      -13.580800000  -7.162400000   1.160900000
H      -13.163100000  -8.172700000   1.224600000
C      -14.943300000  -6.967400000   1.121000000
C      -15.485700000  -5.645000000   1.037800000
C      -14.652400000  -4.549500000   0.996400000
H      -10.868600000  -7.231300000   1.223000000
H       -8.575600000  -6.291100000   1.221400000
H      -10.476600000  -1.655900000   0.929700000
H      -12.769700000  -2.596300000   0.931200000
H      -15.621700000  -7.825100000   1.152800000
H      -16.570900000  -5.510500000   1.007100000
H      -15.064300000  -3.536900000   0.932800000
C       -6.692900000  -4.337800000   1.156300000
H       -6.280800000  -5.350400000   1.219900000
C       -7.764500000  -1.724900000   0.991800000
C       -6.402000000  -1.919900000   1.031700000
H       -5.723600000  -1.062100000   0.999800000
C       -5.859600000  -3.242300000   1.114900000
H       -4.774200000  -3.376800000   1.145600000
H       -8.182100000  -0.714600000   0.928100000
End final coordinates



     Writing output data file Tetracene.save

     init_run     :   1877.19s CPU   2132.74s WALL (       1 calls)
     electrons    :  56955.10s CPU  83787.67s WALL (       1 calls)
     forces       :    186.46s CPU    187.73s WALL (       1 calls)
     stress       :    802.00s CPU    805.92s WALL (       1 calls)

     Called by init_run:
     wfcinit      :   1733.29s CPU   1987.08s WALL (       1 calls)
     potinit      :      5.74s CPU      6.48s WALL (       1 calls)

     Called by electrons:
     c_bands      :  49049.95s CPU  74475.37s WALL (      41 calls)
     sum_band     :   5825.81s CPU   6701.46s WALL (      41 calls)
     v_of_rho     :     30.29s CPU     35.60s WALL (      42 calls)
     newd         :    840.03s CPU    847.43s WALL (      42 calls)
     mix_rho      :      7.26s CPU      8.23s WALL (      41 calls)

     Called by c_bands:
     init_us_2    :     44.74s CPU     45.84s WALL (     850 calls)
     cegterg      :  48787.87s CPU  53107.95s WALL (     410 calls)

     Called by *egterg:
     h_psi        :  36091.90s CPU  40194.30s WALL (    4481 calls)
     s_psi        :   3629.01s CPU   3643.02s WALL (    4481 calls)
     g_psi        :     52.81s CPU     52.94s WALL (    4061 calls)
     cdiaghg      :   2116.59s CPU   2190.12s WALL (    4471 calls)

     Called by h_psi:
     add_vuspsi   :   3633.83s CPU   3647.85s WALL (    4481 calls)

     General routines
     calbec       :   6034.70s CPU   6055.75s WALL (    4911 calls)
     fft          :    224.44s CPU    232.56s WALL (     676 calls)
     ffts         :      1.68s CPU      2.21s WALL (      83 calls)
     fftw         :  30852.38s CPU  35682.44s WALL (  814750 calls)
     interpolate  :      5.60s CPU      7.44s WALL (      83 calls)
     davcio       :     33.10s CPU  21482.66s WALL (    1270 calls)

     Parallel routines
     fft_scatter  :  24847.42s CPU  27652.86s WALL (  815509 calls)

     PAW routines
     PAW_pot      :      0.55s CPU      0.55s WALL (      42 calls)
     PAW_ddot     :      0.64s CPU      0.66s WALL (    1561 calls)

     PWSCF        :     0d   16h42m CPU        1d    1h40m WALL


   This run was terminated on:   3:50:57  25Jan2014

=------------------------------------------------------------------------------=
   JOB DONE.
=------------------------------------------------------------------------------=



> On Thu, 2014-01-30 at 14:55 -0800, jbobak wrote:
>
>> I am trying to do a geometry optimization of a molecule
>> sitting on the surface of graphene using Espresso 5.0.3.
>> The optimization seems to run correctly, it converges and
>> I get no errors, but the Final Coordinates it generates
>> are always the same as the input coordinates.
>
> "exactly the same", or "almost the same"? the latter is
> likely the correct result. It would be useful to see your
> output
>
> P.
> --
>  Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
>  Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>  Phone +39-0432-558216, fax +39-0432-558222
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>





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