[QE-users] Re9: second scf calculation in relax calculation not converging

Coralie Khabbaz khabbaz.coralie at gmail.com
Sat Jul 11 19:23:47 CEST 2020


Hello Lucas,

Thank you so much for your answer. I am going to try a bond length of 2.5
between the CH4 and the slab.

This is my output file, up to the first scf cycle:

 Message from routine get_command_line:
     unexpected argument # 2     :-i

     Program PWSCF v.6.1 (svn rev. 13369) starts on 10Jul2020 at  0:53:55

     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

     Parallel version (MPI), running on   192 processors
     R & G space division:  proc/nbgrp/npool/nimage =     192
     Waiting for input...
     Reading input from standard input
Warning: card &CELL ignored
Warning: card / ignored

     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
               file N.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s)  2S
renormalized
               file W.pbe-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s)  6S 5P
5D renormalized
               file C.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s)  2S 2P
renormalized
               file H.pbe-kjpaw_psl.1.0.0.UPF: wavefunction(s)  1S
renormalized

     Subspace diagonalization in iterative solution of the eigenvalue
problem:
     one sub-group per band group will be used
     scalapack distributed-memory algorithm (size of sub-group:  9*  9
procs)


     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min          52      22      5                11616     3206     425
     Max          53      23      6                11647     3225     458
     Sum       10093    4291   1147              2233031   617001   86211



     bravais-lattice index     =           12
     lattice parameter (alat)  =      15.7361  a.u.
     unit-cell volume          =   12765.0734 (a.u.)^3
     number of atoms/cell      =           53
     number of atomic types    =            4
     number of electrons       =       464.00
     number of Kohn-Sham states=          480
     kinetic-energy cutoff     =      50.3902  Ry
     charge density cutoff     =     475.2210  Ry
     convergence threshold     =      1.0E-05
     mixing beta               =       0.1000
     number of iterations used =            8  local-TF  mixing
     Exchange-correlation      =  SLA  PW   PBX  PBC ( 1  4  3  4 0 0)
     nstep                     =          300


     celldm(1)=  15.736052  celldm(2)=   1.079226  celldm(3)=   3.035453
     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   1.079226   0.000000 )
               a(3) = (   0.000000   0.000000   3.035453 )

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000 -0.000000  0.000000 )
               b(2) = (  0.000000  0.926590  0.000000 )
               b(3) = (  0.000000  0.000000  0.329440 )


     PseudoPot. # 1 for  N read from file:

 /home/coralee/projects/def-jkopysci/coralee/.pseudopot/N.pbe-n-kjpaw_psl.1.0.0.UPF
     MD5 check sum: e0e4e94a9c4025c5b51bd7d8793849bd
     Pseudo is Projector augmented-wave + core cor, Zval =  5.0
     Generated using "atomic" code by A. Dal Corso  v.5.1.2
     Shape of augmentation charge: PSQ
     Using radial grid of 1085 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  W read from file:

 /home/coralee/projects/def-jkopysci/coralee/.pseudopot/W.pbe-spn-kjpaw_psl.1.0.0.UPF
     MD5 check sum: f3acacb803c85a3663896168a67a7ce2
     Pseudo is Projector augmented-wave + core cor, Zval = 14.0
     Generated using "atomic" code by A. Dal Corso  v.5.1.2
     Shape of augmentation charge: PSQ
     Using radial grid of 1273 points,  6 beta functions with:
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     Q(r) pseudized with 0 coefficients


     PseudoPot. # 3 for  C read from file:

 /home/coralee/projects/def-jkopysci/coralee/.pseudopot/C.pbe-n-kjpaw_psl.1.0.0.UPF
     MD5 check sum: 6fec8efd722f5d988670a8dc528584a2
     Pseudo is Projector augmented-wave + core cor, Zval =  4.0
     Generated using "atomic" code by A. Dal Corso  v.5.1.2
     Shape of augmentation charge: PSQ
     Using radial grid of 1073 points,  4 beta functions with:
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with 0 coefficients


     PseudoPot. # 4 for  H read from file:

 /home/coralee/projects/def-jkopysci/coralee/.pseudopot/H.pbe-kjpaw_psl.1.0.0.UPF
     MD5 check sum: 850d63dcbcc06c5de8b44e0ab9f952da
     Pseudo is Projector augmented-wave, Zval =  1.0
     Generated using "atomic" code by A. Dal Corso  v.5.1.2
     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
        N              5.00    14.00674      N( 1.00)
        W             14.00   183.84000      W( 1.00)
        C              4.00    12.01070      C( 1.00)
        H              1.00     1.00794      H( 1.00)

     Starting magnetic structure
     atomic species   magnetization
        N            0.200
        W            0.200
        C            0.000
        H            0.000

     No symmetry found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           N   tau(   1) = (   0.3853290   0.3313264   1.7745911
 )
         2           N   tau(   2) = (   0.8853308   0.3313322   1.7745905
 )
         3           N   tau(   3) = (   0.3852563  -0.2082919   1.7745922
 )
         4           N   tau(   4) = (   0.8852557  -0.2082834   1.7745865
 )
         5           W   tau(   5) = (   0.3851055   0.5906547   1.7505050
 )
         6           W   tau(   6) = (   0.8850967   0.5906529   1.7504985
 )
         7           W   tau(   7) = (   0.3851744   0.0510331   1.7504907
 )
         8           W   tau(   8) = (   0.8851767   0.0510378   1.7504834
 )
         9           N   tau(   9) = (   0.1351258   0.6289838   1.7589902
 )
        10           N   tau(  10) = (   0.6351317   0.6289873   1.7590073
 )
        11           N   tau(  11) = (   0.1351828   0.0893658   1.7589751
 )
        12           N   tau(  12) = (   0.6351867   0.0893700   1.7589900
 )
        13           W   tau(  13) = (   0.1353589   0.3649823   1.7325517
 )
        14           W   tau(  14) = (   0.6353556   0.3649839   1.7325517
 )
        15           W   tau(  15) = (   0.1352610  -0.1746453   1.7325463
 )
        16           W   tau(  16) = (   0.6352622  -0.1746311   1.7325409
 )
        17           N   tau(  17) = (   0.3852001   0.6232694   1.4987134
 )
        18           N   tau(  18) = (   0.8852013   0.6232792   1.4987039
 )
        19           N   tau(  19) = (   0.3852140   0.0836617   1.4986907
 )
        20           N   tau(  20) = (   0.8852048   0.0836501   1.4986958
 )
        21           W   tau(  21) = (   0.3852182   0.3695154   1.5059005
 )
        22           W   tau(  22) = (   0.8852142   0.3695188   1.5058993
 )
        23           W   tau(  23) = (   0.3852162  -0.1700998   1.5058946
 )
        24           W   tau(  24) = (   0.8852168  -0.1701042   1.5058923
 )
        25           N   tau(  25) = (   0.1352060   0.4286165   1.4855001
 )
        26           N   tau(  26) = (   0.6351984   0.4286272   1.4854993
 )
        27           N   tau(  27) = (   0.1352131  -0.1109893   1.4854958
 )
        28           N   tau(  28) = (   0.6352163  -0.1109963   1.4854754
 )
        29           W   tau(  29) = (   0.1352114   0.6818619   1.4611602
 )
        30           W   tau(  30) = (   0.6352072   0.6818656   1.4611615
 )
        31           W   tau(  31) = (   0.1352091   0.1422535   1.4611637
 )
        32           W   tau(  32) = (   0.6352118   0.1422545   1.4611518
 )
        33           N   tau(  33) = (   0.3852312   0.4211194   1.2516118
 )
        34           N   tau(  34) = (   0.8852312   0.4211194   1.2516118
 )
        35           N   tau(  35) = (   0.3852312  -0.1184936   1.2516118
 )
        36           N   tau(  36) = (   0.8852312  -0.1184936   1.2516118
 )
        37           W   tau(  37) = (   0.3852312   0.6864986   1.2409076
 )
        38           W   tau(  38) = (   0.8852312   0.6864986   1.2409076
 )
        39           W   tau(  39) = (   0.3852312   0.1468856   1.2409076
 )
        40           W   tau(  40) = (   0.8852312   0.1468856   1.2409076
 )
        41           N   tau(  41) = (   0.1352313   0.7444773   1.2072262
 )
        42           N   tau(  42) = (   0.6352312   0.7444773   1.2072262
 )
        43           N   tau(  43) = (   0.1352313   0.2048643   1.2072262
 )
        44           N   tau(  44) = (   0.6352312   0.2048643   1.2072262
 )
        45           W   tau(  45) = (   0.1352313   0.4649739   1.2008896
 )
        46           W   tau(  46) = (   0.6352312   0.4649739   1.2008896
 )
        47           W   tau(  47) = (   0.1352313  -0.0746391   1.2008896
 )
        48           W   tau(  48) = (   0.6352312  -0.0746391   1.2008896
 )
        49           C   tau(  49) = (   0.3851055   0.5906547   1.9546562
 )
        50           H   tau(  50) = (   0.3090892   0.5146384   2.0306725
 )
        51           H   tau(  51) = (   0.4611218   0.5146384   1.8786399
 )
        52           H   tau(  52) = (   0.3090892   0.6666710   1.8786399
 )
        53           H   tau(  53) = (   0.4611218   0.6666710   2.0306725
 )

     number of k points=     4  gaussian smearing, width (Ry)=  0.0200
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.2500000
        k(    2) = (   0.0000000  -0.4632949   0.0000000), wk =   0.2500000
        k(    3) = (  -0.5000000   0.0000000   0.0000000), wk =   0.2500000
        k(    4) = (  -0.5000000  -0.4632949   0.0000000), wk =   0.2500000

     Dense  grid:  2233031 G-vectors     FFT dimensions: ( 120, 120, 360)

     Smooth grid:   617001 G-vectors     FFT dimensions: (  72,  80, 216)

     Estimated max dynamical RAM per process >      76.67MB

     Estimated total allocated dynamical RAM >   14719.69MB
     Generating pointlists ...
     new r_m :   0.0885 (alat units)  1.3922 (a.u.) for type    1
     new r_m :   0.0690 (alat units)  1.0857 (a.u.) for type    2
     new r_m :   0.0543 (alat units)  0.8546 (a.u.) for type    3
     new r_m :   0.0543 (alat units)  0.8546 (a.u.) for type    4

     Initial potential from superposition of free atoms
     Check: negative starting charge=(component1):   -0.001371
     Check: negative starting charge=(component2):   -0.000907

     starting charge  463.98638, renormalised to  464.00000

     negative rho (up, down):  1.371E-03 9.070E-04
     Starting wfc are  416 randomized atomic wfcs +   64 random wfc
     Checking if some PAW data can be deallocated...

     total cpu time spent up to now is       12.4 secs

     per-process dynamical memory:   134.6 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    50.39 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  6.2

     negative rho (up, down):  3.436E-04 1.547E-04

     total cpu time spent up to now is       84.1 secs

     total energy              =  -18945.71600043 Ry
     Harris-Foulkes estimate   =  -18946.34330744 Ry
     estimated scf accuracy    <      20.74231185 Ry

     total magnetization       =    15.90 Bohr mag/cell
     absolute magnetization    =    19.66 Bohr mag/cell

     iteration #  2     ecut=    50.39 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  4.47E-03,  avg # of iterations =  1.0

     negative rho (up, down):  2.776E-01 3.637E-01

     total cpu time spent up to now is      120.3 secs

     total energy              =  -18942.91162049 Ry
     Harris-Foulkes estimate   =  -18945.79718038 Ry
     estimated scf accuracy    <      15.44959417 Ry

     total magnetization       =    15.64 Bohr mag/cell
     absolute magnetization    =    19.36 Bohr mag/cell

     iteration #  3     ecut=    50.39 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  3.33E-03,  avg # of iterations =  1.0

     negative rho (up, down):  2.088E-01 2.923E-01

     total cpu time spent up to now is      142.3 secs

     total energy              =  -18944.70001768 Ry
     Harris-Foulkes estimate   =  -18944.71206250 Ry
     estimated scf accuracy    <       2.02143940 Ry

     total magnetization       =    11.79 Bohr mag/cell
     absolute magnetization    =    13.49 Bohr mag/cell

     iteration #  4     ecut=    50.39 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  4.36E-04,  avg # of iterations =  6.8

     negative rho (up, down):  3.443E-01 4.477E-01

     total cpu time spent up to now is      213.3 secs

     total energy              =  -18944.79153533 Ry
     Harris-Foulkes estimate   =  -18944.74931282 Ry
     estimated scf accuracy    <       1.57904480 Ry

     total magnetization       =    11.69 Bohr mag/cell
     absolute magnetization    =    13.22 Bohr mag/cell

     iteration #  5     ecut=    50.39 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  3.40E-04,  avg # of iterations =  2.2

     negative rho (up, down):  3.392E-01 4.326E-01

     total cpu time spent up to now is      241.6 secs

     total energy              =  -18944.88754723 Ry
     Harris-Foulkes estimate   =  -18944.87470298 Ry
     estimated scf accuracy    <       0.59106089 Ry

     total magnetization       =     7.82 Bohr mag/cell
     absolute magnetization    =     8.51 Bohr mag/cell

     iteration #  6     ecut=    50.39 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  1.27E-04,  avg # of iterations =  7.4

     negative rho (up, down):  3.991E-01 4.630E-01

     total cpu time spent up to now is      298.2 secs

     total energy              =  -18944.86870088 Ry
     Harris-Foulkes estimate   =  -18944.90138265 Ry
     estimated scf accuracy    <       0.44838333 Ry

     total magnetization       =     7.26 Bohr mag/cell
     absolute magnetization    =     7.84 Bohr mag/cell

     iteration #  7     ecut=    50.39 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  9.66E-05,  avg # of iterations =  7.4

     negative rho (up, down):  3.611E-01 4.192E-01

     total cpu time spent up to now is      352.6 secs

     total energy              =  -18944.90378353 Ry
     Harris-Foulkes estimate   =  -18944.89389757 Ry
     estimated scf accuracy    <       0.21039421 Ry

     total magnetization       =     4.91 Bohr mag/cell
     absolute magnetization    =     5.93 Bohr mag/cell

     iteration #  8     ecut=    50.39 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  4.53E-05,  avg # of iterations =  3.9

     negative rho (up, down):  3.350E-01 3.546E-01

     total cpu time spent up to now is      388.0 secs

     total energy              =  -18944.90174356 Ry
     Harris-Foulkes estimate   =  -18944.90624034 Ry
     estimated scf accuracy    <       0.13396088 Ry

     total magnetization       =     4.77 Bohr mag/cell
     absolute magnetization    =     5.77 Bohr mag/cell

     iteration #  9     ecut=    50.39 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  2.89E-05,  avg # of iterations =  6.4

     negative rho (up, down):  2.999E-01 3.242E-01

     total cpu time spent up to now is      436.5 secs

     total energy              =  -18944.91920470 Ry
     Harris-Foulkes estimate   =  -18944.90663818 Ry
     estimated scf accuracy    <       0.07749894 Ry

     total magnetization       =     3.96 Bohr mag/cell
     absolute magnetization    =     5.28 Bohr mag/cell

     iteration # 10     ecut=    50.39 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  1.67E-05,  avg # of iterations =  1.9

     negative rho (up, down):  2.448E-01 2.434E-01

     total cpu time spent up to now is      462.3 secs

     total energy              =  -18944.92506374 Ry
     Harris-Foulkes estimate   =  -18944.91973241 Ry
     estimated scf accuracy    <       0.06731010 Ry

     total magnetization       =     3.87 Bohr mag/cell
     absolute magnetization    =     5.19 Bohr mag/cell

     iteration # 11     ecut=    50.39 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  1.45E-05,  avg # of iterations =  6.5

     negative rho (up, down):  2.292E-01 2.352E-01

     total cpu time spent up to now is      543.7 secs

     total energy              =  -18944.93434879 Ry
     Harris-Foulkes estimate   =  -18944.92937099 Ry
     estimated scf accuracy    <       0.06652818 Ry

     total magnetization       =     3.16 Bohr mag/cell
     absolute magnetization    =     4.92 Bohr mag/cell

     iteration # 12     ecut=    50.39 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  1.43E-05,  avg # of iterations =  1.0

     negative rho (up, down):  1.353E-01 1.365E-01

     total cpu time spent up to now is      567.8 secs

     total energy              =  -18944.93662431 Ry
     Harris-Foulkes estimate   =  -18944.93483024 Ry
     estimated scf accuracy    <       0.04756853 Ry

     total magnetization       =     3.18 Bohr mag/cell
     absolute magnetization    =     4.95 Bohr mag/cell

     iteration # 13     ecut=    50.39 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  1.03E-05,  avg # of iterations =  6.8

     negative rho (up, down):  1.679E-01 1.667E-01

     total cpu time spent up to now is      640.3 secs

     total energy              =  -18944.94436891 Ry
     Harris-Foulkes estimate   =  -18944.94358089 Ry
     estimated scf accuracy    <       0.03747615 Ry

     total magnetization       =     2.41 Bohr mag/cell
     absolute magnetization    =     5.43 Bohr mag/cell

     iteration # 14     ecut=    50.39 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  8.08E-06,  avg # of iterations =  3.4

     negative rho (up, down):  1.645E-01 1.668E-01

     total cpu time spent up to now is      676.2 secs

     total energy              =  -18944.94842664 Ry
     Harris-Foulkes estimate   =  -18944.94558114 Ry
     estimated scf accuracy    <       0.02893734 Ry

     total magnetization       =     2.57 Bohr mag/cell
     absolute magnetization    =     5.20 Bohr mag/cell

     iteration # 15     ecut=    50.39 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  6.24E-06,  avg # of iterations =  1.0

     negative rho (up, down):  1.654E-01 1.690E-01

     total cpu time spent up to now is      699.3 secs

     total energy              =  -18944.95212426 Ry
     Harris-Foulkes estimate   =  -18944.94857194 Ry
     estimated scf accuracy    <       0.02478189 Ry

     total magnetization       =     2.53 Bohr mag/cell
     absolute magnetization    =     5.31 Bohr mag/cell

     iteration # 16     ecut=    50.39 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  5.34E-06,  avg # of iterations =  1.0

     negative rho (up, down):  1.737E-01 1.762E-01

     total cpu time spent up to now is      736.8 secs

     total energy              =  -18944.95359142 Ry
     Harris-Foulkes estimate   =  -18944.95232822 Ry
     estimated scf accuracy    <       0.02323615 Ry

     total magnetization       =     2.52 Bohr mag/cell
     absolute magnetization    =     5.41 Bohr mag/cell

     iteration # 17     ecut=    50.39 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  5.01E-06,  avg # of iterations =  2.1

     negative rho (up, down):  2.006E-01 2.040E-01

     total cpu time spent up to now is      772.7 secs

     total energy              =  -18944.95364230 Ry
     Harris-Foulkes estimate   =  -18944.95380701 Ry
     estimated scf accuracy    <       0.02158808 Ry

     total magnetization       =     2.38 Bohr mag/cell
     absolute magnetization    =     5.60 Bohr mag/cell

     iteration # 18     ecut=    50.39 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  4.65E-06,  avg # of iterations =  2.6

     negative rho (up, down):  2.478E-01 2.405E-01

     total cpu time spent up to now is      822.4 secs

     total energy              =  -18944.94865064 Ry
     Harris-Foulkes estimate   =  -18944.95392853 Ry
     estimated scf accuracy    <       0.01909644 Ry

     total magnetization       =     2.40 Bohr mag/cell
     absolute magnetization    =     5.68 Bohr mag/cell

     iteration # 19     ecut=    50.39 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  4.12E-06,  avg # of iterations =  7.0

     negative rho (up, down):  2.690E-01 2.588E-01

     total cpu time spent up to now is      897.9 secs

     total energy              =  -18944.95078390 Ry
     Harris-Foulkes estimate   =  -18944.95072904 Ry
     estimated scf accuracy    <       0.01254693 Ry

     total magnetization       =     2.10 Bohr mag/cell
     absolute magnetization    =     6.46 Bohr mag/cell

     iteration # 20     ecut=    50.39 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  2.70E-06,  avg # of iterations =  6.0

     negative rho (up, down):  2.493E-01 2.411E-01

     total cpu time spent up to now is      960.6 secs

     total energy              =  -18944.95530804 Ry
     Harris-Foulkes estimate   =  -18944.95117250 Ry
     estimated scf accuracy    <       0.01043424 Ry

     total magnetization       =     2.03 Bohr mag/cell
     absolute magnetization    =     6.78 Bohr mag/cell

     iteration # 21     ecut=    50.39 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  2.25E-06,  avg # of iterations =  3.0

     negative rho (up, down):  2.644E-01 2.560E-01

     total cpu time spent up to now is      998.3 secs

     total energy              =  -18944.95541195 Ry
     Harris-Foulkes estimate   =  -18944.95546098 Ry
     estimated scf accuracy    <       0.00909018 Ry

     total magnetization       =     2.11 Bohr mag/cell
     absolute magnetization    =     6.84 Bohr mag/cell

     iteration # 22     ecut=    50.39 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  1.96E-06,  avg # of iterations =  6.8

     negative rho (up, down):  2.353E-01 2.325E-01

     total cpu time spent up to now is     1057.7 secs

     total energy              =  -18944.95936230 Ry
     Harris-Foulkes estimate   =  -18944.95580287 Ry
     estimated scf accuracy    <       0.00896021 Ry

     total magnetization       =     2.04 Bohr mag/cell
     absolute magnetization    =     7.20 Bohr mag/cell

     iteration # 23     ecut=    50.39 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  1.93E-06,  avg # of iterations =  6.4

     negative rho (up, down):  2.445E-01 2.413E-01

     total cpu time spent up to now is     1144.8 secs

     total energy              =  -18944.95909704 Ry
     Harris-Foulkes estimate   =  -18944.95971988 Ry
     estimated scf accuracy    <       0.00721223 Ry

     total magnetization       =     2.23 Bohr mag/cell
     absolute magnetization    =     7.01 Bohr mag/cell

     iteration # 24     ecut=    50.39 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  1.55E-06,  avg # of iterations =  7.2

     negative rho (up, down):  2.252E-01 2.255E-01

     total cpu time spent up to now is     1208.1 secs

     total energy              =  -18944.96105350 Ry
     Harris-Foulkes estimate   =  -18944.95973340 Ry
     estimated scf accuracy    <       0.00690977 Ry

     total magnetization       =     2.13 Bohr mag/cell
     absolute magnetization    =     7.42 Bohr mag/cell

     iteration # 25     ecut=    50.39 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  1.49E-06,  avg # of iterations =  4.0

     negative rho (up, down):  2.047E-01 2.077E-01

     total cpu time spent up to now is     1241.2 secs

     total energy              =  -18944.96237543 Ry
     Harris-Foulkes estimate   =  -18944.96135307 Ry
     estimated scf accuracy    <       0.00504028 Ry

     total magnetization       =     2.35 Bohr mag/cell
     absolute magnetization    =     7.27 Bohr mag/cell

     iteration # 26     ecut=    50.39 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  1.09E-06,  avg # of iterations =  6.6

     negative rho (up, down):  2.089E-01 2.134E-01

     total cpu time spent up to now is     1302.2 secs

     total energy              =  -18944.96184928 Ry
     Harris-Foulkes estimate   =  -18944.96251549 Ry
     estimated scf accuracy    <       0.00433690 Ry

     total magnetization       =     2.47 Bohr mag/cell
     absolute magnetization    =     7.15 Bohr mag/cell

     iteration # 27     ecut=    50.39 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  9.35E-07,  avg # of iterations =  8.0

     negative rho (up, down):  2.182E-01 2.230E-01

     total cpu time spent up to now is     1400.9 secs

     total energy              =  -18944.96239146 Ry
     Harris-Foulkes estimate   =  -18944.96204909 Ry
     estimated scf accuracy    <       0.00241054 Ry

     total magnetization       =     2.61 Bohr mag/cell
     absolute magnetization    =     7.28 Bohr mag/cell

     iteration # 28     ecut=    50.39 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  5.20E-07,  avg # of iterations =  2.0

     negative rho (up, down):  2.325E-01 2.354E-01

     total cpu time spent up to now is     1425.5 secs

     total energy              =  -18944.96189327 Ry
     Harris-Foulkes estimate   =  -18944.96243708 Ry
     estimated scf accuracy    <       0.00178136 Ry

     total magnetization       =     2.60 Bohr mag/cell
     absolute magnetization    =     7.29 Bohr mag/cell

     iteration # 29     ecut=    50.39 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  3.84E-07,  avg # of iterations =  6.5

     negative rho (up, down):  2.303E-01 2.341E-01

     total cpu time spent up to now is     1489.4 secs

     total energy              =  -18944.96277666 Ry
     Harris-Foulkes estimate   =  -18944.96215048 Ry
     estimated scf accuracy    <       0.00110164 Ry

     total magnetization       =     2.58 Bohr mag/cell
     absolute magnetization    =     7.31 Bohr mag/cell

     iteration # 30     ecut=    50.39 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  2.37E-07,  avg # of iterations =  1.0

     negative rho (up, down):  2.211E-01 2.259E-01

     total cpu time spent up to now is     1513.0 secs

     total energy              =  -18944.96346348 Ry
     Harris-Foulkes estimate   =  -18944.96280004 Ry
     estimated scf accuracy    <       0.00092054 Ry

     total magnetization       =     2.60 Bohr mag/cell
     absolute magnetization    =     7.24 Bohr mag/cell

     iteration # 31     ecut=    50.39 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  1.98E-07,  avg # of iterations =  3.0

     negative rho (up, down):  2.206E-01 2.264E-01

     total cpu time spent up to now is     1549.5 secs

     total energy              =  -18944.96362443 Ry
     Harris-Foulkes estimate   =  -18944.96355383 Ry
     estimated scf accuracy    <       0.00045193 Ry

     total magnetization       =     2.65 Bohr mag/cell
     absolute magnetization    =     7.09 Bohr mag/cell

     iteration # 32     ecut=    50.39 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  9.74E-08,  avg # of iterations =  4.5

     negative rho (up, down):  2.152E-01 2.217E-01

     total cpu time spent up to now is     1593.5 secs

     total energy              =  -18944.96416364 Ry
     Harris-Foulkes estimate   =  -18944.96367501 Ry
     estimated scf accuracy    <       0.00040495 Ry

     total magnetization       =     2.67 Bohr mag/cell
     absolute magnetization    =     6.96 Bohr mag/cell

     iteration # 33     ecut=    50.39 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  8.73E-08,  avg # of iterations =  6.8

     negative rho (up, down):  2.138E-01 2.205E-01

     total cpu time spent up to now is     1648.9 secs

     total energy              =  -18944.96448575 Ry
     Harris-Foulkes estimate   =  -18944.96417624 Ry
     estimated scf accuracy    <       0.00027100 Ry

     total magnetization       =     2.68 Bohr mag/cell
     absolute magnetization    =     6.89 Bohr mag/cell

     iteration # 34     ecut=    50.39 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  5.84E-08,  avg # of iterations =  2.0

     negative rho (up, down):  2.033E-01 2.112E-01

     total cpu time spent up to now is     1696.7 secs

     total energy              =  -18944.96487901 Ry
     Harris-Foulkes estimate   =  -18944.96449292 Ry
     estimated scf accuracy    <       0.00031445 Ry

     total magnetization       =     2.67 Bohr mag/cell
     absolute magnetization    =     6.86 Bohr mag/cell

     iteration # 35     ecut=    50.39 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  5.84E-08,  avg # of iterations =  8.0

     negative rho (up, down):  2.020E-01 2.110E-01

     total cpu time spent up to now is     1774.7 secs

     total energy              =  -18944.96530835 Ry
     Harris-Foulkes estimate   =  -18944.96498255 Ry
     estimated scf accuracy    <       0.00009729 Ry

     total magnetization       =     2.71 Bohr mag/cell
     absolute magnetization    =     6.66 Bohr mag/cell

     iteration # 36     ecut=    50.39 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  2.10E-08,  avg # of iterations =  2.0

     negative rho (up, down):  2.009E-01 2.100E-01

     total cpu time spent up to now is     1805.1 secs

     total energy              =  -18944.96564392 Ry
     Harris-Foulkes estimate   =  -18944.96531810 Ry
     estimated scf accuracy    <       0.00007330 Ry

     total magnetization       =     2.74 Bohr mag/cell
     absolute magnetization    =     6.62 Bohr mag/cell

     iteration # 37     ecut=    50.39 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  1.58E-08,  avg # of iterations =  2.0

     negative rho (up, down):  1.993E-01 2.088E-01

     total cpu time spent up to now is     1834.8 secs

     total energy              =  -18944.96591336 Ry
     Harris-Foulkes estimate   =  -18944.96564525 Ry
     estimated scf accuracy    <       0.00006631 Ry

     total magnetization       =     2.74 Bohr mag/cell
     absolute magnetization    =     6.62 Bohr mag/cell

     iteration # 38     ecut=    50.39 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  1.43E-08,  avg # of iterations =  2.0

     negative rho (up, down):  1.993E-01 2.089E-01

     total cpu time spent up to now is     1866.2 secs

     total energy              =  -18944.96611477 Ry
     Harris-Foulkes estimate   =  -18944.96591595 Ry
     estimated scf accuracy    <       0.00005930 Ry

     total magnetization       =     2.74 Bohr mag/cell
     absolute magnetization    =     6.59 Bohr mag/cell

     iteration # 39     ecut=    50.39 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  1.28E-08,  avg # of iterations =  2.0

     negative rho (up, down):  1.988E-01 2.086E-01

     total cpu time spent up to now is     1896.9 secs

     total energy              =  -18944.96630084 Ry
     Harris-Foulkes estimate   =  -18944.96611831 Ry
     estimated scf accuracy    <       0.00005165 Ry

     total magnetization       =     2.74 Bohr mag/cell
     absolute magnetization    =     6.55 Bohr mag/cell

     iteration # 40     ecut=    50.39 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  1.11E-08,  avg # of iterations =  1.4

     negative rho (up, down):  1.961E-01 2.056E-01

     total cpu time spent up to now is     1921.6 secs

     total energy              =  -18944.96645284 Ry
     Harris-Foulkes estimate   =  -18944.96630157 Ry
     estimated scf accuracy    <       0.00004719 Ry

     total magnetization       =     2.74 Bohr mag/cell
     absolute magnetization    =     6.54 Bohr mag/cell

     iteration # 41     ecut=    50.39 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  1.02E-08,  avg # of iterations =  8.6

     negative rho (up, down):  1.951E-01 2.050E-01

     total cpu time spent up to now is     2030.8 secs

     total energy              =  -18944.96659065 Ry
     Harris-Foulkes estimate   =  -18944.96647302 Ry
     estimated scf accuracy    <       0.00002968 Ry

     total magnetization       =     2.73 Bohr mag/cell
     absolute magnetization    =     6.45 Bohr mag/cell

     iteration # 42     ecut=    50.39 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  6.40E-09,  avg # of iterations =  4.5

     negative rho (up, down):  1.939E-01 2.041E-01

     total cpu time spent up to now is     2076.3 secs

     total energy              =  -18944.96671432 Ry
     Harris-Foulkes estimate   =  -18944.96659151 Ry
     estimated scf accuracy    <       0.00002490 Ry

     total magnetization       =     2.74 Bohr mag/cell
     absolute magnetization    =     6.44 Bohr mag/cell

     iteration # 43     ecut=    50.39 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  5.37E-09,  avg # of iterations =  2.8

     negative rho (up, down):  1.929E-01 2.032E-01

     total cpu time spent up to now is     2109.6 secs

     total energy              =  -18944.96681092 Ry
     Harris-Foulkes estimate   =  -18944.96671761 Ry
     estimated scf accuracy    <       0.00001692 Ry

     total magnetization       =     2.74 Bohr mag/cell
     absolute magnetization    =     6.40 Bohr mag/cell

     iteration # 44     ecut=    50.39 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  3.65E-09,  avg # of iterations =  3.1

     negative rho (up, down):  1.925E-01 2.030E-01

     total cpu time spent up to now is     2144.9 secs

     total energy              =  -18944.96688947 Ry
     Harris-Foulkes estimate   =  -18944.96681150 Ry
     estimated scf accuracy    <       0.00001070 Ry

     total magnetization       =     2.74 Bohr mag/cell
     absolute magnetization    =     6.40 Bohr mag/cell

     iteration # 45     ecut=    50.39 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  2.31E-09,  avg # of iterations =  2.2

     negative rho (up, down):  1.884E-01 1.998E-01

     Magnetic moment per site:
     atom:    1    charge:    3.7101    magn:   -0.0006    constr:    0.0000
     atom:    2    charge:    3.6909    magn:    0.0010    constr:    0.0000
     atom:    3    charge:    3.7010    magn:    0.0004    constr:    0.0000
     atom:    4    charge:    3.6916    magn:    0.0019    constr:    0.0000
     atom:    5    charge:    5.0097    magn:   -0.0022    constr:    0.0000
     atom:    6    charge:    4.9425    magn:   -0.0124    constr:    0.0000
     atom:    7    charge:    4.9434    magn:   -0.0257    constr:    0.0000
     atom:    8    charge:    4.9432    magn:   -0.0268    constr:    0.0000
     atom:    9    charge:    3.7010    magn:    0.0035    constr:    0.0000
     atom:   10    charge:    3.6959    magn:    0.0037    constr:    0.0000
     atom:   11    charge:    3.6814    magn:    0.0086    constr:    0.0000
     atom:   12    charge:    3.6817    magn:    0.0089    constr:    0.0000
     atom:   13    charge:    4.9431    magn:    0.0215    constr:    0.0000
     atom:   14    charge:    4.9439    magn:    0.0212    constr:    0.0000
     atom:   15    charge:    4.9436    magn:    0.0219    constr:    0.0000
     atom:   16    charge:    4.9431    magn:    0.0201    constr:    0.0000
     atom:   17    charge:    3.7865    magn:   -0.0029    constr:    0.0000
     atom:   18    charge:    3.7699    magn:    0.0004    constr:    0.0000
     atom:   19    charge:    3.7689    magn:   -0.0014    constr:    0.0000
     atom:   20    charge:    3.7691    magn:   -0.0003    constr:    0.0000
     atom:   21    charge:    4.9479    magn:    0.0016    constr:    0.0000
     atom:   22    charge:    4.9470    magn:    0.0022    constr:    0.0000
     atom:   23    charge:    4.9471    magn:    0.0036    constr:    0.0000
     atom:   24    charge:    4.9473    magn:    0.0028    constr:    0.0000
     atom:   25    charge:    3.7531    magn:    0.0047    constr:    0.0000
     atom:   26    charge:    3.7522    magn:    0.0023    constr:    0.0000
     atom:   27    charge:    3.7523    magn:    0.0030    constr:    0.0000
     atom:   28    charge:    3.7522    magn:    0.0030    constr:    0.0000
     atom:   29    charge:    4.9462    magn:   -0.0032    constr:    0.0000
     atom:   30    charge:    4.9460    magn:   -0.0028    constr:    0.0000
     atom:   31    charge:    4.9463    magn:   -0.0046    constr:    0.0000
     atom:   32    charge:    4.9463    magn:   -0.0045    constr:    0.0000
     atom:   33    charge:    3.7242    magn:   -0.0004    constr:    0.0000
     atom:   34    charge:    3.7241    magn:    0.0007    constr:    0.0000
     atom:   35    charge:    3.7243    magn:    0.0005    constr:    0.0000
     atom:   36    charge:    3.7237    magn:    0.0027    constr:    0.0000
     atom:   37    charge:    4.9419    magn:   -0.0166    constr:    0.0000
     atom:   38    charge:    4.9433    magn:   -0.0344    constr:    0.0000
     atom:   39    charge:    4.9430    magn:   -0.0421    constr:    0.0000
     atom:   40    charge:    4.9430    magn:   -0.0417    constr:    0.0000
     atom:   41    charge:    3.6959    magn:   -0.0035    constr:    0.0000
     atom:   42    charge:    3.6957    magn:   -0.0035    constr:    0.0000
     atom:   43    charge:    3.6951    magn:   -0.0020    constr:    0.0000
     atom:   44    charge:    3.6952    magn:   -0.0016    constr:    0.0000
     atom:   45    charge:    4.9372    magn:    0.1142    constr:    0.0000
     atom:   46    charge:    4.9374    magn:    0.1134    constr:    0.0000
     atom:   47    charge:    4.9378    magn:    0.1236    constr:    0.0000
     atom:   48    charge:    4.9378    magn:    0.1232    constr:    0.0000
     atom:   49    charge:    0.9395    magn:   -0.0003    constr:    0.0000
     atom:   50    charge:    0.4929    magn:   -0.0002    constr:    0.0000
     atom:   51    charge:    0.6146    magn:   -0.0002    constr:    0.0000
     atom:   52    charge:    0.6069    magn:   -0.0000    constr:    0.0000
     atom:   53    charge:    0.4919    magn:    0.0004    constr:    0.0000

     total cpu time spent up to now is     2175.7 secs

     End of self-consistent calculation

 ------ SPIN UP ------------


          k = 0.0000 0.0000 0.0000 ( 77119 PWs)   bands (ev):

   -72.3493 -72.2767 -72.2709 -72.2673 -72.2571 -72.2194 -72.2032 -72.1893
   -72.1666 -72.1526 -72.1491 -72.1456 -72.1317 -71.9994 -71.9965 -71.9871
   -71.9758 -71.9586 -71.9366 -71.9278 -71.9064 -71.8966 -71.8816 -71.8497
   -37.6200 -37.0122 -36.8678 -36.8361 -36.8145 -36.7589 -36.7502 -36.7347
   -36.7157 -36.7083 -36.6910 -36.6740 -36.6572 -36.6442 -36.6303 -36.6200
   -36.6069 -36.5982 -36.5889 -36.5790 -36.5584 -36.5492 -36.5412 -36.5330
   -36.4891 -36.4762 -36.4684 -36.4604 -36.4476 -36.4392 -36.4231 -36.4154
   -36.4062 -36.4034 -36.3837 -36.3517 -36.3467 -36.3401 -36.3318 -36.3212
   -36.3191 -36.3054 -36.2887 -36.2573 -36.2116 -36.2049 -36.1838 -36.1592
   -36.1565 -36.1520 -36.1367 -36.1316 -36.1206 -36.1195 -36.1132 -36.1025
   -36.1016 -36.0757 -36.0638 -36.0453 -36.0358 -36.0022 -35.9762 -35.9703
   -35.9562 -35.9395 -35.9316 -35.9235 -35.9186 -35.8917 -35.8587 -35.8451
   -15.0020 -14.2460 -13.9597 -13.7428 -13.5964 -13.4909 -13.4298 -13.4110
   -13.3009 -13.1255 -13.0538 -12.9547 -12.8623 -12.8594 -12.7581 -12.6324
   -12.5557 -12.5308 -12.4758 -12.3919 -12.3760 -12.2767 -12.1862 -11.9098
   -11.8725  -8.7048  -6.3784  -6.1968  -5.9954  -5.9812  -5.7737  -5.6759
    -5.4949  -5.3376  -5.1434  -5.0274  -4.9523  -4.8719  -4.7811  -4.7506
    -4.6603  -4.6499  -4.5437  -4.3905  -4.2502  -4.2403  -4.1305  -4.0752
    -3.9839  -3.9561  -3.8820  -3.7344  -3.7231  -3.5935  -3.4510  -3.4326
    -3.3938  -3.3778  -3.3512  -3.2871  -3.2463  -3.2300  -3.2078  -3.1269
    -3.0718  -2.9821  -2.9088  -2.8716  -2.8083  -2.7963  -2.6438  -2.5980
    -2.5720  -2.5368  -2.5169  -2.4975  -2.3538  -2.2329  -2.1561  -2.0882
    -2.0482  -2.0282  -2.0158  -1.8800  -1.8115  -1.7737  -1.7165  -1.7088
    -1.6814  -1.4732  -1.3497  -1.2219  -1.0459  -1.0225  -0.9538  -0.8842
    -0.8006  -0.7488  -0.6024  -0.4180  -0.3880  -0.2363  -0.1719  -0.0952
     0.1323   0.1576   0.1895   0.2554   0.3789   0.5058   1.0313   1.1089
     1.1448   1.2588   1.4949   1.5234   1.7554   1.7839   1.8954   1.9329
     2.0775   2.1251   2.1735   2.2351   2.2530   2.3602   2.5208   2.5579
     2.6369   2.7171   2.8134   2.8675   2.9196   2.9769   3.0060   3.0432
     3.1131   3.1689   3.1866   3.1981   3.3079   3.3202   3.3781   3.4511
     3.4537   3.4723   3.5358   3.6202   3.6409   3.7288   3.8183   3.8653
     4.0383   4.0524   4.0891   4.1309   4.1921   4.2226   4.2760   4.3160
     4.3534   4.4053   4.4967   4.6048   4.6409   4.6588   4.7598   4.7870
     4.7928   4.8851   4.9009   4.9322   4.9706   5.0376   5.0668   5.1491
     5.1674   5.2221   5.2445   5.2695   5.4447   5.4982   5.5185   5.5767
     5.6228   5.6875   5.7401   5.8050   5.8089   5.9621   6.0111   6.0272
     6.0402   6.0989   6.1342   6.2105   6.2520   6.2667   6.3920   6.4298
     6.5059   6.5749   6.5874   6.6342   6.6781   6.7144   6.8969   6.9432
     7.0456   7.1116   7.1461   7.1929   7.2640   7.3502   7.3907   7.3946
     7.5732   7.6118   7.7784   7.8110   7.8345   7.8668   8.0044   8.0237
     8.0658   8.2010   8.2111   8.2904   8.2988   8.3086   8.3971   8.4473
     8.4792   8.5143   8.5764   8.6219   8.6939   8.7504   8.7908   8.8494
     8.9484   8.9855   9.1015   9.1272   9.1471   9.1844   9.2446   9.2725
     9.3117   9.3635   9.3782   9.4652   9.5504   9.5755   9.6667   9.7147
     9.7300   9.8545   9.8963   9.9630  10.0268  10.0852  10.1231  10.2631
    10.3242  10.3863  10.4017  10.4155  10.4778  10.4822  10.5122  10.5311
    10.5649  10.5988  10.6243  10.7597  10.8355  10.8932  10.9073  10.9760
    11.0244  11.0823  11.1498  11.2265  11.3649  11.3825  11.4929  11.5860
    11.6116  11.7178  11.8268  11.8631  11.8833  11.9935  12.0123  12.0365
    12.0757  12.2019  12.2756  12.3596  12.4614  12.5765  12.6230  12.7079
    12.7499  12.8102  12.8493  12.8979  12.9678  13.0083  13.0460  13.0555
    13.0972  13.1586  13.2044  13.3074  13.3695  13.4367  13.4861  13.5791
    13.6150  13.6616  13.7440  13.7630  13.7920  13.8336  13.8445  13.8698
    13.9040  13.9169  13.9969  14.0191  14.0881  14.0968  14.1609  14.2124
    14.2710  14.2943  14.2995  14.4267  14.5312  14.5359  14.5795  14.6625
    14.7093  14.7956  14.8157  14.8625  14.8847  14.9091  14.9794  15.0015
    15.0307  15.0490  15.0574  15.1066  15.1460  15.2050  15.2898  15.3409
    15.3721  15.4245  15.4720  15.5589  15.5862  15.6240  15.6807  15.7689
    15.7969  15.8182  15.8512  15.8751  15.8967  15.9144  15.9296  15.9943
    16.0353  16.0885  16.1043  16.1162  16.1509  16.1913  16.2127  16.2401

          k = 0.0000-0.4633 0.0000 ( 77098 PWs)   bands (ev):

   -72.3493 -72.2767 -72.2710 -72.2673 -72.2571 -72.2194 -72.2032 -72.1893
   -72.1666 -72.1527 -72.1491 -72.1455 -72.1317 -71.9994 -71.9965 -71.9871
   -71.9758 -71.9586 -71.9366 -71.9279 -71.9063 -71.8966 -71.8816 -71.8497
   -37.6199 -37.0075 -36.8542 -36.8365 -36.8212 -36.7619 -36.7449 -36.7376
   -36.7102 -36.7044 -36.6996 -36.6889 -36.6579 -36.6368 -36.6236 -36.6148
   -36.6129 -36.6080 -36.5963 -36.5902 -36.5732 -36.5526 -36.5448 -36.5233
   -36.4850 -36.4718 -36.4677 -36.4603 -36.4494 -36.4345 -36.4165 -36.4136
   -36.4098 -36.3992 -36.3926 -36.3591 -36.3435 -36.3331 -36.3284 -36.3221
   -36.3182 -36.2853 -36.2758 -36.2678 -36.2068 -36.2055 -36.1829 -36.1684
   -36.1586 -36.1510 -36.1459 -36.1269 -36.1211 -36.1178 -36.1074 -36.1040
   -36.0987 -36.0813 -36.0629 -36.0428 -36.0333 -35.9911 -35.9775 -35.9672
   -35.9548 -35.9435 -35.9392 -35.9264 -35.9247 -35.8920 -35.8587 -35.8462
   -14.7398 -14.5565 -13.9429 -13.5241 -13.5087 -13.4710 -13.4149 -13.3670
   -13.1776 -13.1762 -13.1625 -13.1555 -13.0201 -12.9258 -12.7115 -12.6015
   -12.5049 -12.4793 -12.4469 -12.3971 -12.3594 -12.2507 -12.1754 -12.1533
   -12.0863  -8.7224  -6.2158  -5.9731  -5.5553  -5.4819  -5.4557  -5.4115
    -5.3922  -5.2760  -5.2522  -5.2177  -4.9011  -4.8141  -4.7621  -4.6044
    -4.5920  -4.5603  -4.5361  -4.4888  -4.4692  -4.3909  -4.2160  -4.1713
    -3.8635  -3.8368  -3.7834  -3.6845  -3.6004  -3.5504  -3.4991  -3.4932
    -3.4555  -3.3463  -3.2515  -3.2359  -3.2097  -3.1697  -3.1584  -3.1493
    -3.0200  -2.9361  -2.8821  -2.8474  -2.8204  -2.8077  -2.7832  -2.7131
    -2.7007  -2.6556  -2.6279  -2.5017  -2.4417  -2.4001  -2.3412  -2.3179
    -2.2551  -2.2484  -1.9478  -1.8691  -1.7814  -1.7278  -1.7177  -1.7045
    -1.7027  -1.6162  -1.5868  -1.5242  -1.3650  -1.2209  -1.2084  -1.1176
    -0.8586  -0.7907  -0.7667  -0.6631  -0.1555  -0.1211  -0.0859  -0.0535
     0.3230   0.4073   0.4207   0.4309   0.4432   0.4675   0.5326   0.5765
     0.6059   0.6891   1.1991   1.2545   1.5430   1.6259   1.9166   1.9306
     2.0425   2.0487   2.0700   2.1411   2.3835   2.3842   2.4979   2.5421
     2.5968   2.6450   2.6737   2.7226   2.8543   2.8716   2.9663   3.0280
     3.1291   3.1783   3.1975   3.2610   3.2865   3.3337   3.3714   3.5183
     3.5387   3.5810   3.6135   3.6832   3.7037   3.8143   3.8551   3.9319
     4.0466   4.0592   4.0828   4.1539   4.1732   4.2232   4.3165   4.3638
     4.4415   4.4896   4.5324   4.6223   4.6281   4.7035   4.8970   4.9207
     5.0803   5.1062   5.1215   5.1349   5.2463   5.2822   5.3086   5.3983
     5.4271   5.4541   5.5504   5.6616   5.7114   5.7575   5.8239   5.8883
     5.9432   6.1151   6.1597   6.1972   6.2190   6.2566   6.2838   6.3024
     6.3495   6.4038   6.5807   6.6084   6.6363   6.6954   6.7356   6.7461
     6.7909   6.8179   6.8264   6.9627   6.9938   7.0051   7.0852   7.1339
     7.1444   7.2117   7.2587   7.2874   7.3000   7.3274   7.3538   7.3905
     7.3972   7.4318   7.4830   7.5038   7.5340   7.6307   7.6642   7.6833
     7.7433   7.7745   7.7752   7.8911   8.0665   8.0869   8.1000   8.1166
     8.1995   8.2666   8.3191   8.4140   8.4833   8.5203   8.5596   8.5755
     8.7060   8.7322   8.9087   9.0395   9.0491   9.0949   9.1384   9.1794
     9.2476   9.3642   9.4315   9.4508   9.4836   9.6126   9.6515   9.7086
     9.7775   9.8306   9.8807   9.8914   9.9623  10.0148  10.0669  10.1381
    10.1899  10.3016  10.3328  10.3545  10.4714  10.5179  10.6025  10.6190
    10.6761  10.7114  10.7357  10.7728  10.9058  10.9614  11.0152  11.0530
    11.1531  11.1678  11.2473  11.2871  11.3551  11.3866  11.4420  11.4683
    11.4799  11.6156  11.6696  11.6840  11.7616  11.8981  11.9321  11.9916
    12.0303  12.1523  12.3376  12.3525  12.3730  12.4227  12.5289  12.5974
    12.6266  12.6615  12.7104  12.7480  12.7595  12.8042  12.8583  12.8750
    12.9190  12.9997  13.0407  13.0928  13.1540  13.2395  13.2740  13.2945
    13.3075  13.3645  13.4370  13.4711  13.5333  13.5511  13.6006  13.6305
    13.6861  13.8143  13.8631  13.9408  13.9834  14.0790  14.1525  14.1741
    14.1888  14.2575  14.3037  14.3301  14.3645  14.3900  14.4069  14.4118
    14.5048  14.5427  14.6029  14.8033  14.8478  14.8655  14.8908  14.9815
    15.0230  15.0387  15.1417  15.1750  15.2294  15.3244  15.3402  15.4062
    15.4316  15.4664  15.5081  15.5216  15.5869  15.6366  15.6705  15.7148
    15.7173  15.7270  15.7576  15.7796  15.8305  15.8518  15.8887  15.8933
    15.9048  15.9343  15.9606  15.9837  15.9984  16.1689  16.1902  16.2685

          k =-0.5000 0.0000 0.0000 ( 77192 PWs)   bands (ev):

   -72.3493 -72.2775 -72.2683 -72.2666 -72.2609 -72.2169 -72.2045 -72.1888
   -72.1676 -72.1510 -72.1508 -72.1451 -72.1318 -71.9993 -71.9944 -71.9898
   -71.9761 -71.9582 -71.9360 -71.9276 -71.9065 -71.8962 -71.8819 -71.8498
   -37.6200 -37.0042 -36.8454 -36.8268 -36.8080 -36.8053 -36.7452 -36.7296
   -36.7146 -36.7045 -36.6900 -36.6684 -36.6651 -36.6494 -36.6418 -36.6336
   -36.6236 -36.5956 -36.5912 -36.5654 -36.5589 -36.5423 -36.5341 -36.5182
   -36.4916 -36.4816 -36.4772 -36.4676 -36.4590 -36.4437 -36.4286 -36.4260
   -36.4211 -36.3972 -36.3730 -36.3594 -36.3404 -36.3310 -36.3259 -36.3171
   -36.3159 -36.2904 -36.2858 -36.2584 -36.2127 -36.1858 -36.1751 -36.1712
   -36.1612 -36.1575 -36.1433 -36.1244 -36.1218 -36.1104 -36.1069 -36.1017
   -36.0836 -36.0685 -36.0481 -36.0390 -36.0345 -36.0207 -35.9977 -35.9937
   -35.9667 -35.9588 -35.9262 -35.9206 -35.9018 -35.8681 -35.8632 -35.8579
   -14.6520 -14.4639 -13.9565 -13.7170 -13.5319 -13.3916 -13.3798 -13.2973
   -13.1426 -13.1004 -13.0965 -13.0916 -12.8743 -12.8336 -12.7904 -12.7357
   -12.6678 -12.5565 -12.5432 -12.4576 -12.4401 -12.3483 -12.2346 -12.0947
   -12.0585  -8.7254  -6.4061  -6.2330  -6.0584  -5.8040  -5.4971  -5.4397
    -5.3951  -5.3287  -5.1562  -5.0518  -4.9466  -4.8706  -4.8410  -4.8207
    -4.6081  -4.5347  -4.3959  -4.3778  -4.3162  -4.2909  -4.2780  -4.0594
    -3.9557  -3.8516  -3.7749  -3.7734  -3.5307  -3.4871  -3.4064  -3.3883
    -3.3662  -3.3031  -3.2449  -3.1531  -2.9833  -2.9481  -2.8968  -2.8334
    -2.8211  -2.8043  -2.6822  -2.6786  -2.6609  -2.6517  -2.6053  -2.5677
    -2.5201  -2.4622  -2.3874  -2.3665  -2.2972  -2.2709  -2.2169  -2.1734
    -2.0448  -2.0203  -1.9832  -1.9549  -1.8926  -1.8328  -1.8125  -1.7618
    -1.7392  -1.6581  -1.5666  -1.4969  -1.3888  -1.3206  -1.2353  -1.1348
    -1.0236  -0.9850  -0.8845  -0.8219  -0.4081  -0.2240   0.2528   0.2621
     0.5469   0.5829   0.6107   0.6849   0.8081   0.8400   0.8515   0.8685
     0.9487   0.9569   1.1028   1.1634   1.3504   1.3647   1.3652   1.4259
     1.6261   1.7671   1.7848   1.8174   2.0319   2.0545   2.1910   2.2096
     2.2376   2.3617   2.3885   2.4689   2.7076   2.7636   2.8136   2.8534
     2.8697   2.9284   2.9654   2.9775   3.0431   3.1999   3.3683   3.4089
     3.4598   3.5868   3.6672   3.6923   3.7870   3.8194   3.8293   3.8591
     3.8909   3.9373   3.9496   3.9977   4.1153   4.1778   4.2297   4.3025
     4.5150   4.5617   4.6385   4.7439   4.7911   4.9276   4.9661   5.0031
     5.0368   5.0810   5.1093   5.1170   5.1705   5.1824   5.2267   5.3426
     5.3556   5.4362   5.5295   5.5333   5.5875   5.6004   5.6394   5.7143
     5.7648   5.8644   5.8695   5.9350   6.0061   6.0623   6.1066   6.1167
     6.1231   6.2691   6.3121   6.3764   6.4111   6.4544   6.5179   6.5329
     6.5436   6.5483   6.6397   6.8305   6.8451   6.8673   6.9066   7.0368
     7.1156   7.1299   7.1478   7.2807   7.3069   7.3318   7.3406   7.3541
     7.3839   7.5062   7.5442   7.6534   7.7380   7.8872   7.8984   7.9819
     8.0690   8.0917   8.1089   8.1342   8.2443   8.3352   8.4439   8.4677
     8.4910   8.5856   8.6112   8.6850   8.7309   8.7896   8.8210   8.8406
     8.8784   8.9499   8.9539   9.0441   9.2013   9.2155   9.2654   9.2914
     9.3607   9.4085   9.4767   9.5209   9.6123   9.7318   9.7781   9.7995
     9.9082   9.9545   9.9712   9.9882  10.0198  10.1259  10.2150  10.2298
    10.3225  10.3356  10.3846  10.4105  10.4775  10.5632  10.7443  10.9884
    11.0069  11.0438  11.0605  11.1211  11.1542  11.1609  11.2040  11.2585
    11.3026  11.3199  11.4147  11.4390  11.4590  11.5966  11.7254  11.8074
    11.8271  11.8794  11.9524  11.9738  12.1467  12.1789  12.1887  12.2225
    12.2835  12.3492  12.3682  12.4706  12.5951  12.6562  12.6759  12.7797
    12.8229  12.8967  12.9880  13.0028  13.0117  13.0550  13.0683  13.1211
    13.1312  13.1719  13.1912  13.2394  13.2800  13.2926  13.3281  13.3862
    13.3905  13.4368  13.4559  13.4927  13.5512  13.6043  13.6106  13.6548
    13.7265  13.7844  13.8698  13.9302  13.9481  14.0090  14.0485  14.0768
    14.0866  14.0980  14.1535  14.1942  14.2878  14.3160  14.3576  14.3971
    14.4278  14.4342  14.4637  14.5111  14.5268  14.5527  14.6253  14.6984
    14.7115  14.7384  14.7952  14.8374  14.8568  14.8937  14.9462  14.9807
    15.0641  15.1325  15.2099  15.2401  15.2943  15.3069  15.3420  15.3922
    15.4567  15.5044  15.5380  15.5570  15.6058  15.6446  15.7627  15.8024
    15.8644  15.8720  15.9082  15.9455  16.0052  16.0316  16.0409  16.0854

          k =-0.5000-0.4633 0.0000 ( 77068 PWs)   bands (ev):

   -72.3493 -72.2774 -72.2685 -72.2665 -72.2609 -72.2169 -72.2045 -72.1887
   -72.1676 -72.1511 -72.1508 -72.1451 -72.1317 -71.9993 -71.9944 -71.9898
   -71.9761 -71.9582 -71.9360 -71.9276 -71.9064 -71.8962 -71.8820 -71.8498
   -37.6199 -37.0053 -36.8422 -36.8409 -36.8141 -36.7924 -36.7418 -36.7290
   -36.7091 -36.7030 -36.6819 -36.6583 -36.6569 -36.6546 -36.6473 -36.6405
   -36.6282 -36.6067 -36.5900 -36.5685 -36.5636 -36.5424 -36.5313 -36.5113
   -36.4960 -36.4873 -36.4751 -36.4653 -36.4560 -36.4401 -36.4353 -36.4281
   -36.4196 -36.4020 -36.3701 -36.3488 -36.3373 -36.3328 -36.3217 -36.3129
   -36.3093 -36.3029 -36.2911 -36.2508 -36.2094 -36.1842 -36.1804 -36.1728
   -36.1537 -36.1449 -36.1422 -36.1321 -36.1270 -36.1214 -36.1176 -36.1083
   -36.0813 -36.0634 -36.0516 -36.0406 -36.0336 -36.0177 -36.0043 -35.9975
   -35.9633 -35.9555 -35.9256 -35.9193 -35.8979 -35.8665 -35.8614 -35.8568
   -14.4908 -14.1530 -14.1293 -14.1277 -13.5205 -13.2289 -13.2201 -13.2068
   -13.1757 -13.0980 -13.0293 -13.0201 -12.8901 -12.8492 -12.8465 -12.8374
   -12.7316 -12.6351 -12.5969 -12.5892 -12.3861 -12.2783 -12.2636 -12.2490
   -12.2035  -8.7419  -6.2117  -5.9399  -5.6717  -5.6643  -5.6128  -5.4682
    -4.9787  -4.9750  -4.9497  -4.8701  -4.7375  -4.6864  -4.6485  -4.6259
    -4.5077  -4.4924  -4.4886  -4.4290  -4.2674  -4.2127  -4.1960  -4.0710
    -3.9375  -3.9121  -3.9046  -3.8338  -3.7089  -3.6853  -3.6474  -3.6292
    -3.5037  -3.4567  -3.4370  -3.3287  -3.1874  -3.1529  -3.1434  -3.0618
    -2.8156  -2.7576  -2.7534  -2.6562  -2.5494  -2.5384  -2.5336  -2.5101
    -2.3818  -2.3691  -2.3616  -2.3232  -2.2576  -2.2040  -2.1863  -2.1692
    -2.1132  -2.0676  -2.0608  -2.0243  -2.0079  -1.9844  -1.8876  -1.7606
    -1.6433  -1.6293  -1.6198  -1.5911  -1.3901  -1.3661  -1.3326  -1.2703
    -1.1100  -1.1011  -1.0633  -0.8912   0.0407   0.0508   0.0722   0.1117
     0.1558   0.2316   0.2452   0.2736   0.6760   0.6850   0.7191   0.7562
     0.8122   0.9209   0.9426   1.0218   1.2164   1.2692   1.2876   1.3555
     1.5422   1.5890   1.6073   1.6195   1.8271   1.9431   1.9671   2.0089
     2.2057   2.2189   2.2481   2.2824   2.5089   2.5457   2.5578   2.6020
     2.9210   2.9393   2.9528   2.9902   3.1247   3.1549   3.2268   3.3247
     3.6606   3.7075   3.7103   3.7329   3.7897   3.8823   3.8976   4.0530
     4.4052   4.4564   4.4809   4.5515   4.6390   4.7038   4.7161   4.7921
     4.8808   4.9548   4.9739   4.9793   5.0196   5.1436   5.1728   5.2110
     5.2414   5.2641   5.2929   5.4087   5.4208   5.4309   5.4603   5.4694
     5.6308   5.6571   5.6621   5.6749   5.7038   5.7141   5.7255   5.8805
     5.9353   5.9775   5.9887   6.1915   6.2060   6.2264   6.2757   6.5060
     6.5509   6.5627   6.5767   6.5909   6.6318   6.6718   6.7241   6.7305
     6.7675   6.7994   6.8163   6.8595   6.9563   6.9877   6.9993   7.0668
     7.0966   7.1137   7.1532   7.2511   7.3586   7.3641   7.3709   7.4155
     7.4421   7.4508   7.4763   7.5553   7.6388   7.6466   7.7110   7.8238
     7.8616   7.8707   7.8905   7.8970   7.9344   7.9393   7.9478   8.0668
     8.1055   8.1116   8.1308   8.2616   8.3206   8.3943   8.3978   8.4425
     8.6959   8.7093   8.7420   8.7489   8.8191   8.8532   8.8946   9.0747
     9.3780   9.4399   9.4776   9.5748   9.5938   9.7639   9.8434   9.8947
    10.0219  10.0603  10.1101  10.1496  10.2040  10.3408  10.3930  10.4513
    10.4664  10.4877  10.5146  10.5383  10.6040  10.6194  10.6807  10.8158
    11.0449  11.0700  11.0811  11.1178  11.1357  11.1659  11.1745  11.3234
    11.4273  11.5266  11.5516  11.5625  11.5884  11.6756  11.6877  11.7068
    11.7415  11.8840  11.9044  11.9163  11.9774  11.9903  12.0337  12.0457
    12.0530  12.0809  12.1536  12.2102  12.2371  12.2690  12.2891  12.3282
    12.4724  12.4955  12.5462  12.5869  12.6039  12.6605  12.7657  12.8203
    12.8252  12.9111  12.9229  12.9493  13.0233  13.0898  13.1478  13.1777
    13.2111  13.2469  13.2950  13.3427  13.3807  13.4199  13.4781  13.5400
    13.6619  13.6964  13.7419  13.8058  13.8627  13.9030  13.9652  13.9917
    14.0221  14.0657  14.1038  14.1162  14.1853  14.2428  14.2748  14.3726
    14.4518  14.5020  14.5158  14.6164  14.6737  14.6997  14.7852  14.8128
    14.8444  14.8988  14.9485  15.0229  15.0628  15.1233  15.2131  15.2545
    15.2570  15.3178  15.3382  15.3691  15.3836  15.3950  15.4207  15.4480
    15.5408  15.6139  15.6617  15.7710  15.7767  15.7968  15.9086  15.9182
    15.9479  15.9987  16.0550  16.0845  16.1125  16.1388  16.1495  16.2046

 ------ SPIN DOWN ----------


          k = 0.0000 0.0000 0.0000 ( 77119 PWs)   bands (ev):

   -72.3797 -72.2959 -72.2786 -72.2248 -72.2142 -72.2097 -72.2052 -72.1993
   -72.1363 -72.1037 -72.0940 -72.0785 -71.9913 -71.9736 -71.9524 -71.9430
   -71.9040 -71.8887 -71.8871 -71.8753 -71.8611 -71.8465 -71.8333 -71.8312
   -37.6274 -37.0069 -36.8668 -36.8286 -36.8104 -36.7587 -36.7535 -36.7295
   -36.7132 -36.6972 -36.6652 -36.6509 -36.6483 -36.6394 -36.6289 -36.6166
   -36.5974 -36.5764 -36.5732 -36.5585 -36.5493 -36.5325 -36.5010 -36.4868
   -36.4690 -36.4583 -36.4479 -36.4338 -36.4209 -36.4060 -36.3978 -36.3878
   -36.3591 -36.3340 -36.3124 -36.2556 -36.2509 -36.2449 -36.2318 -36.2199
   -36.2127 -36.2000 -36.1897 -36.1830 -36.1672 -36.1350 -36.1273 -36.0977
   -36.0875 -36.0711 -36.0517 -36.0402 -36.0330 -36.0203 -36.0181 -36.0143
   -35.9924 -35.9907 -35.9805 -35.9687 -35.9588 -35.9434 -35.9178 -35.9085
   -35.9010 -35.8973 -35.8907 -35.8700 -35.8242 -35.8025 -35.7766 -35.7696
   -14.9990 -14.2458 -13.9579 -13.7444 -13.5954 -13.4843 -13.4143 -13.4029
   -13.3062 -13.1204 -13.0487 -12.9521 -12.8607 -12.8457 -12.7561 -12.6229
   -12.5502 -12.5249 -12.4656 -12.3856 -12.3670 -12.2727 -12.1852 -11.9022
   -11.8646  -8.7077  -6.3769  -6.1926  -5.9919  -5.9633  -5.7734  -5.6750
    -5.4931  -5.3311  -5.1185  -5.0311  -4.9122  -4.8336  -4.7891  -4.7436
    -4.6397  -4.6342  -4.5384  -4.3748  -4.2525  -4.2275  -4.1396  -4.0289
    -3.9780  -3.9159  -3.8651  -3.7326  -3.7073  -3.6051  -3.4349  -3.4076
    -3.3844  -3.3522  -3.3221  -3.2719  -3.2379  -3.2056  -3.1812  -3.1437
    -3.0686  -2.9568  -2.8227  -2.8154  -2.7861  -2.7838  -2.6320  -2.5907
    -2.5616  -2.5279  -2.5042  -2.4682  -2.3458  -2.2287  -2.1185  -2.0499
    -2.0335  -2.0194  -1.9916  -1.8727  -1.7821  -1.7202  -1.6850  -1.6715
    -1.6296  -1.4476  -1.3031  -1.2156  -1.0423  -0.9784  -0.9291  -0.8785
    -0.7874  -0.7368  -0.5868  -0.4266  -0.3953  -0.2354  -0.1392  -0.0905
     0.1282   0.1952   0.2155   0.3679   0.4363   0.5094   1.0772   1.1529
     1.2116   1.2917   1.5443   1.5634   1.7630   1.8016   1.9706   2.0091
     2.1237   2.2689   2.3199   2.3301   2.4318   2.5087   2.6946   2.7913
     2.7992   2.8269   2.8608   2.8937   2.9693   3.0568   3.1671   3.1854
     3.2422   3.3131   3.3494   3.4134   3.4604   3.4843   3.5420   3.5772
     3.6161   3.6820   3.7331   3.8331   3.8851   3.9202   3.9285   3.9546
     4.1650   4.1892   4.1941   4.2885   4.3028   4.3232   4.3462   4.4165
     4.4475   4.5135   4.5653   4.5919   4.6349   4.6932   4.7581   4.7832
     4.8115   4.9120   4.9413   4.9721   5.0180   5.0810   5.0875   5.1691
     5.2375   5.2457   5.3372   5.3548   5.4782   5.5541   5.5897   5.6318
     5.6501   5.6874   5.7493   5.8310   5.8526   5.9752   6.0089   6.0147
     6.0906   6.1330   6.2274   6.2376   6.3144   6.3338   6.4191   6.5066
     6.5842   6.5968   6.6236   6.6839   6.7132   6.7606   6.9474   7.0001
     7.0802   7.1779   7.2244   7.2850   7.3606   7.3806   7.4061   7.4145
     7.5789   7.6452   7.8066   7.8480   7.8858   7.9005   8.0099   8.1411
     8.2405   8.2723   8.2787   8.3056   8.3291   8.3479   8.4187   8.4932
     8.5318   8.5598   8.6043   8.6587   8.7483   8.7680   8.7798   8.8671
     8.9886   9.0112   9.1280   9.1656   9.2020   9.2366   9.2808   9.3099
     9.3604   9.3803   9.4038   9.5466   9.6015   9.7036   9.7172   9.7572
     9.8189   9.8875   9.9988  10.0325  10.0750  10.1169  10.1592  10.2931
    10.3542  10.4042  10.4229  10.4409  10.5060  10.5211  10.5417  10.5739
    10.6151  10.6432  10.6525  10.7961  10.8694  10.9151  10.9668  11.0188
    11.0472  11.1226  11.1963  11.2536  11.3826  11.4764  11.5312  11.5998
    11.6622  11.7477  11.8471  11.8927  11.9693  12.0084  12.0284  12.0637
    12.1178  12.2826  12.3235  12.4479  12.4877  12.6134  12.6418  12.7254
    12.8068  12.8647  12.8880  12.9653  13.0026  13.0791  13.0973  13.1353
    13.1987  13.2334  13.2838  13.3763  13.4399  13.4821  13.5729  13.6255
    13.6584  13.6914  13.7726  13.8179  13.8515  13.8775  13.9041  13.9371
    13.9643  13.9875  14.0365  14.0715  14.1338  14.1491  14.1783  14.2983
    14.3527  14.3701  14.4669  14.5445  14.5675  14.6003  14.7027  14.7145
    14.7722  14.8432  14.8639  14.9006  14.9419  14.9583  15.0267  15.0392
    15.0683  15.0891  15.0969  15.1721  15.2109  15.2351  15.3684  15.3925
    15.4002  15.4397  15.5284  15.5809  15.6156  15.6601  15.7469  15.8133
    15.8508  15.8796  15.9147  15.9188  15.9474  15.9549  15.9664  16.0429
    16.0678  16.1325  16.1414  16.1554  16.1938  16.2315  16.2538  16.2794

          k = 0.0000-0.4633 0.0000 ( 77098 PWs)   bands (ev):

   -72.3797 -72.2959 -72.2786 -72.2248 -72.2142 -72.2097 -72.2052 -72.1992
   -72.1363 -72.1037 -72.0940 -72.0785 -71.9913 -71.9736 -71.9524 -71.9430
   -71.9040 -71.8887 -71.8871 -71.8753 -71.8611 -71.8465 -71.8333 -71.8312
   -37.6274 -37.0021 -36.8570 -36.8291 -36.8130 -36.7599 -36.7446 -36.7350
   -36.7136 -36.6940 -36.6913 -36.6643 -36.6486 -36.6378 -36.6227 -36.6194
   -36.5867 -36.5848 -36.5731 -36.5703 -36.5407 -36.5310 -36.4949 -36.4845
   -36.4725 -36.4553 -36.4463 -36.4336 -36.4262 -36.4018 -36.3865 -36.3747
   -36.3641 -36.3493 -36.3198 -36.2550 -36.2461 -36.2426 -36.2269 -36.2198
   -36.2173 -36.2025 -36.1965 -36.1832 -36.1697 -36.1433 -36.1056 -36.1042
   -36.0689 -36.0568 -36.0502 -36.0403 -36.0357 -36.0281 -36.0157 -36.0126
   -35.9964 -35.9917 -35.9762 -35.9639 -35.9584 -35.9358 -35.9192 -35.9185
   -35.9147 -35.8993 -35.8916 -35.8730 -35.8240 -35.8020 -35.7768 -35.7693
   -14.7373 -14.5541 -13.9410 -13.5215 -13.5077 -13.4804 -13.4140 -13.3610
   -13.1701 -13.1617 -13.1508 -13.1468 -13.0162 -12.9175 -12.7103 -12.6002
   -12.4966 -12.4708 -12.4396 -12.3931 -12.3558 -12.2450 -12.1676 -12.1402
   -12.0823  -8.7254  -6.2163  -5.9698  -5.5451  -5.4583  -5.4496  -5.4073
    -5.3785  -5.2721  -5.2501  -5.2115  -4.9116  -4.8010  -4.7557  -4.6043
    -4.5847  -4.5313  -4.5020  -4.4752  -4.4502  -4.3704  -4.1842  -4.1511
    -3.8457  -3.8222  -3.8049  -3.6822  -3.5641  -3.5155  -3.4900  -3.4828
    -3.4587  -3.3497  -3.2283  -3.2099  -3.2040  -3.1563  -3.1303  -3.1224
    -2.9977  -2.9065  -2.8711  -2.8382  -2.8084  -2.7939  -2.7616  -2.7028
    -2.6981  -2.5947  -2.5676  -2.4709  -2.4115  -2.3935  -2.3270  -2.3022
    -2.2403  -2.2283  -1.9460  -1.8525  -1.7255  -1.6949  -1.6785  -1.6707
    -1.6589  -1.5880  -1.5631  -1.4949  -1.3495  -1.2028  -1.1878  -1.0932
    -0.8589  -0.7722  -0.7433  -0.6370  -0.1614  -0.1408  -0.0771  -0.0383
     0.3465   0.4316   0.4445   0.4758   0.5050   0.5153   0.5612   0.6251
     0.6264   0.7120   1.2353   1.2858   1.6650   1.7593   2.0161   2.0320
     2.0752   2.1133   2.1439   2.2183   2.5001   2.5102   2.5690   2.6552
     2.8107   2.8263   2.8295   2.8334   2.8677   3.0700   3.1398   3.1909
     3.2766   3.3301   3.3979   3.4305   3.4737   3.5873   3.6179   3.6602
     3.6961   3.7504   3.8330   3.8556   3.8793   3.9280   3.9477   4.0317
     4.0714   4.1725   4.1866   4.2323   4.2490   4.2984   4.4101   4.4485
     4.4974   4.5347   4.6502   4.6527   4.7072   4.7569   4.9166   4.9698
     5.1582   5.1830   5.1896   5.2100   5.2323   5.3452   5.3819   5.4900
     5.5464   5.5612   5.5726   5.6471   5.6948   5.7477   5.8458   5.9077
     5.9681   6.1396   6.1648   6.2057   6.2579   6.2625   6.3214   6.3540
     6.3828   6.4415   6.6310   6.6580   6.6910   6.7126   6.7333   6.8059
     6.8473   6.8536   6.8615   6.9972   7.0195   7.0376   7.1603   7.1766
     7.2044   7.2468   7.2686   7.2915   7.3101   7.3570   7.3894   7.4096
     7.4596   7.4833   7.4899   7.5337   7.5402   7.6632   7.6786   7.6936
     7.8060   7.8904   7.9089   7.9476   8.0800   8.1390   8.1981   8.2875
     8.3034   8.3434   8.3737   8.4621   8.4846   8.5219   8.6002   8.6157
     8.7448   8.7782   8.9178   9.0724   9.0861   9.1075   9.1463   9.2451
     9.3301   9.4091   9.5053   9.5184   9.5417   9.6387   9.7344   9.7692
     9.7952   9.8644   9.9343   9.9483   9.9870  10.0638  10.0928  10.2400
    10.2983  10.3040  10.3389  10.3739  10.5396  10.5564  10.6318  10.6487
    10.7121  10.7584  10.7838  10.8146  10.9701  11.0412  11.0812  11.1685
    11.1979  11.2375  11.2586  11.2920  11.3792  11.4140  11.4648  11.5122
    11.5316  11.6514  11.7117  11.7338  11.7950  11.9302  11.9606  12.0131
    12.0779  12.1459  12.3657  12.3818  12.4360  12.4550  12.5553  12.6419
    12.6807  12.7077  12.7304  12.7714  12.8290  12.8462  12.8752  12.9382
    12.9648  13.0554  13.1064  13.1412  13.2253  13.3030  13.3183  13.3619
    13.4028  13.4529  13.5232  13.5666  13.6005  13.6333  13.6468  13.6921
    13.7464  13.8356  13.9186  13.9681  14.0376  14.1166  14.1958  14.2251
    14.2519  14.3082  14.3419  14.3618  14.3832  14.4200  14.4532  14.4761
    14.5267  14.5811  14.6292  14.8851  14.9430  14.9739  14.9862  15.0315
    15.0821  15.1019  15.1937  15.2215  15.2625  15.3506  15.3698  15.4387
    15.4526  15.4888  15.5444  15.5573  15.6134  15.6812  15.7166  15.7452
    15.7528  15.7748  15.8204  15.8311  15.8706  15.9149  15.9354  15.9483
    15.9610  15.9748  15.9961  16.0355  16.0653  16.2135  16.2251  16.3098

          k =-0.5000 0.0000 0.0000 ( 77192 PWs)   bands (ev):

   -72.3797 -72.2954 -72.2794 -72.2251 -72.2139 -72.2097 -72.2039 -72.2004
   -72.1363 -72.1024 -72.0955 -72.0787 -71.9912 -71.9735 -71.9524 -71.9429
   -71.9039 -71.8889 -71.8866 -71.8757 -71.8611 -71.8467 -71.8329 -71.8316
   -37.6275 -36.9992 -36.8414 -36.8206 -36.8066 -36.8043 -36.7502 -36.7320
   -36.7133 -36.6964 -36.6702 -36.6572 -36.6531 -36.6324 -36.6142 -36.6119
   -36.5951 -36.5812 -36.5772 -36.5622 -36.5462 -36.5251 -36.5042 -36.4910
   -36.4854 -36.4665 -36.4647 -36.4524 -36.4323 -36.3953 -36.3849 -36.3641
   -36.3570 -36.3324 -36.3287 -36.2641 -36.2572 -36.2462 -36.2378 -36.2181
   -36.2078 -36.1860 -36.1709 -36.1471 -36.1399 -36.1314 -36.1130 -36.1071
   -36.0765 -36.0717 -36.0610 -36.0585 -36.0356 -36.0334 -36.0214 -36.0181
   -36.0105 -36.0045 -35.9711 -35.9707 -35.9535 -35.9375 -35.9136 -35.9120
   -35.9051 -35.8933 -35.8865 -35.8802 -35.8228 -35.8029 -35.7752 -35.7704
   -14.6512 -14.4614 -13.9561 -13.7164 -13.5256 -13.3889 -13.3788 -13.2914
   -13.1350 -13.0932 -13.0889 -13.0841 -12.8701 -12.8291 -12.7832 -12.7284
   -12.6617 -12.5564 -12.5447 -12.4504 -12.4326 -12.3398 -12.2257 -12.0845
   -12.0527  -8.7284  -6.4027  -6.2246  -6.0539  -5.7985  -5.5001  -5.4316
    -5.3800  -5.3160  -5.1489  -5.0483  -4.9323  -4.8615  -4.8250  -4.8027
    -4.5939  -4.5244  -4.3803  -4.3357  -4.2904  -4.2714  -4.2607  -4.0285
    -3.9146  -3.8277  -3.7709  -3.7675  -3.5064  -3.4605  -3.3925  -3.3684
    -3.3556  -3.2857  -3.2466  -3.1498  -2.9501  -2.9162  -2.8801  -2.8169
    -2.8092  -2.7921  -2.6673  -2.6666  -2.6485  -2.6429  -2.6016  -2.5467
    -2.4859  -2.4401  -2.3785  -2.3435  -2.2714  -2.2445  -2.1969  -2.1449
    -2.0275  -2.0047  -1.9757  -1.9479  -1.8795  -1.8220  -1.7999  -1.7452
    -1.7293  -1.6497  -1.5591  -1.4937  -1.3679  -1.3049  -1.2127  -1.1128
    -0.9911  -0.9521  -0.8551  -0.7807  -0.4044  -0.2139   0.2570   0.2660
     0.6126   0.6456   0.6627   0.7031   0.8300   0.8720   0.8785   0.8952
     0.9697   0.9981   1.1156   1.1805   1.3796   1.4033   1.4432   1.4817
     1.6656   1.8107   1.8923   1.9510   2.0675   2.1004   2.3294   2.3668
     2.3993   2.4866   2.5014   2.6835   2.7747   2.8619   2.9156   3.0154
     3.0366   3.0654   3.2770   3.3509   3.4284   3.4943   3.5548   3.5655
     3.6063   3.6853   3.7526   3.8262   3.8729   3.8983   3.9276   3.9519
     4.0358   4.0582   4.2198   4.2479   4.2545   4.2732   4.2980   4.4720
     4.5790   4.6080   4.7393   4.7977   4.8237   4.9461   5.0389   5.0858
     5.1075   5.1346   5.1457   5.1517   5.1992   5.2110   5.2856   5.3750
     5.4085   5.4332   5.5660   5.5871   5.6062   5.6388   5.6605   5.6947
     5.7510   5.9008   5.9124   5.9468   6.0441   6.0707   6.1121   6.1246
     6.1459   6.2666   6.3055   6.4024   6.4534   6.4814   6.5705   6.5848
     6.6223   6.6541   6.6672   6.8890   6.8984   6.9513   6.9835   7.0614
     7.1239   7.2428   7.2614   7.3115   7.3369   7.3571   7.3632   7.3821
     7.3960   7.5222   7.5666   7.7022   7.7951   7.9223   7.9323   7.9883
     8.0887   8.0977   8.1408   8.1512   8.2968   8.3900   8.4925   8.5224
     8.5443   8.6357   8.6476   8.7436   8.7671   8.8175   8.8472   8.8728
     8.8980   8.9998   9.0082   9.0683   9.2495   9.2721   9.2809   9.3114
     9.3928   9.4303   9.5433   9.5929   9.6639   9.7796   9.8143   9.8576
     9.9394   9.9916  10.0357  10.0894  10.1136  10.1797  10.2584  10.2707
    10.3966  10.4248  10.4719  10.5013  10.5526  10.6493  10.7841  11.0350
    11.0383  11.1004  11.1045  11.1287  11.1927  11.1947  11.2722  11.2816
    11.3428  11.4172  11.4275  11.4934  11.4988  11.6150  11.7775  11.8575
    11.8774  11.9967  12.0306  12.0690  12.1793  12.2015  12.2324  12.2745
    12.3209  12.3856  12.4103  12.5096  12.6609  12.7014  12.7502  12.8626
    12.8787  12.9230  13.0047  13.0316  13.0410  13.0856  13.1044  13.1549
    13.1883  13.2348  13.2493  13.2759  13.3268  13.3512  13.3715  13.4294
    13.4441  13.4782  13.4894  13.5396  13.5999  13.6254  13.6417  13.6748
    13.7820  13.8243  13.9219  13.9671  13.9893  14.0525  14.0927  14.1158
    14.1333  14.1465  14.2002  14.2400  14.3343  14.3706  14.4023  14.4351
    14.4619  14.4809  14.5147  14.5548  14.5602  14.5890  14.6561  14.7326
    14.7379  14.7936  14.8335  14.8846  14.9068  14.9366  14.9910  15.0289
    15.1136  15.1728  15.2519  15.2846  15.3455  15.3590  15.3796  15.4293
    15.4942  15.5491  15.5925  15.6103  15.6508  15.7068  15.8251  15.8350
    15.9067  15.9540  15.9796  16.0322  16.0364  16.1031  16.1261  16.2008

          k =-0.5000-0.4633 0.0000 ( 77068 PWs)   bands (ev):

   -72.3797 -72.2954 -72.2794 -72.2251 -72.2139 -72.2097 -72.2039 -72.2004
   -72.1363 -72.1023 -72.0954 -72.0787 -71.9912 -71.9735 -71.9525 -71.9429
   -71.9038 -71.8888 -71.8866 -71.8757 -71.8611 -71.8467 -71.8329 -71.8316
   -37.6274 -37.0003 -36.8375 -36.8347 -36.8149 -36.7912 -36.7491 -36.7307
   -36.7010 -36.6785 -36.6757 -36.6593 -36.6465 -36.6385 -36.6242 -36.6124
   -36.5972 -36.5897 -36.5847 -36.5672 -36.5377 -36.5118 -36.5084 -36.5013
   -36.4807 -36.4663 -36.4619 -36.4448 -36.4359 -36.4073 -36.4019 -36.3630
   -36.3428 -36.3316 -36.3154 -36.2626 -36.2565 -36.2475 -36.2403 -36.2103
   -36.2044 -36.1757 -36.1645 -36.1464 -36.1409 -36.1314 -36.1177 -36.1097
   -36.0845 -36.0788 -36.0697 -36.0655 -36.0440 -36.0371 -36.0257 -36.0221
   -36.0046 -35.9950 -35.9767 -35.9739 -35.9504 -35.9296 -35.9222 -35.9145
   -35.8971 -35.8881 -35.8823 -35.8758 -35.8223 -35.8026 -35.7752 -35.7704
   -14.4905 -14.1503 -14.1286 -14.1265 -13.5113 -13.2240 -13.2163 -13.2028
   -13.1764 -13.0924 -13.0233 -13.0144 -12.8830 -12.8446 -12.8428 -12.8334
   -12.7291 -12.6287 -12.5868 -12.5791 -12.3816 -12.2700 -12.2555 -12.2397
   -12.1984  -8.7449  -6.2125  -5.9360  -5.6632  -5.6570  -5.6013  -5.4545
    -4.9691  -4.9642  -4.9360  -4.8458  -4.7301  -4.6750  -4.6362  -4.6209
    -4.5036  -4.4852  -4.4798  -4.4134  -4.2493  -4.2020  -4.1859  -4.0508
    -3.9152  -3.8938  -3.8790  -3.8158  -3.6746  -3.6531  -3.6150  -3.6018
    -3.4931  -3.4490  -3.4274  -3.3145  -3.1626  -3.1289  -3.1235  -3.0410
    -2.8079  -2.7507  -2.7448  -2.6459  -2.5159  -2.5051  -2.4952  -2.4705
    -2.3727  -2.3598  -2.3515  -2.3181  -2.2409  -2.1904  -2.1725  -2.1564
    -2.0977  -2.0592  -2.0484  -2.0096  -1.9958  -1.9737  -1.8687  -1.7399
    -1.6302  -1.6151  -1.6084  -1.5759  -1.3744  -1.3545  -1.3205  -1.2510
    -1.0783  -1.0699  -1.0325  -0.8620   0.0570   0.0702   0.0960   0.1300
     0.1757   0.2482   0.2671   0.2992   0.6949   0.7082   0.7491   0.7787
     0.8535   0.9688   0.9899   1.0618   1.2620   1.3129   1.3298   1.4093
     1.5925   1.6500   1.6616   1.6875   1.9086   2.0081   2.0346   2.0872
     2.3104   2.3235   2.3508   2.4029   2.6494   2.6954   2.7049   3.0158
     3.1499   3.2611   3.2838   3.3812   3.4118   3.4625   3.4678   3.6082
     3.6892   3.7574   3.7877   3.9198   3.9617   4.0185   4.0298   4.2001
     4.5581   4.5724   4.5759   4.6703   4.7242   4.7858   4.8059   4.9240
     4.9805   5.0271   5.0379   5.0534   5.1123   5.1821   5.1878   5.2273
     5.2612   5.2744   5.3130   5.4373   5.4655   5.4771   5.4979   5.5106
     5.6600   5.6698   5.6890   5.7526   5.7680   5.7793   5.7894   5.8882
     5.9406   5.9755   5.9858   6.1973   6.2052   6.2249   6.2801   6.5297
     6.5670   6.5758   6.5899   6.6103   6.6561   6.6966   6.7378   6.7477
     6.8235   6.8673   6.8890   6.9281   6.9648   6.9929   7.0024   7.1241
     7.1546   7.1759   7.2134   7.2799   7.3813   7.3865   7.4030   7.4419
     7.4934   7.4971   7.5262   7.6062   7.6690   7.6737   7.7372   7.8514
     7.8890   7.8970   7.9068   7.9533   7.9813   7.9925   8.0040   8.0959
     8.1348   8.1479   8.1603   8.2898   8.3704   8.4308   8.4363   8.4798
     8.7488   8.7655   8.8014   8.8170   8.8695   8.9136   8.9434   9.1244
     9.4321   9.4622   9.5472   9.6393   9.6897   9.8191   9.9026   9.9612
    10.0860  10.1132  10.1919  10.2288  10.2465  10.3837  10.4231  10.4859
    10.5336  10.5740  10.5866  10.6703  10.6907  10.7295  10.7607  10.8676
    11.0648  11.0924  11.1003  11.1506  11.1792  11.2019  11.2261  11.3549
    11.4568  11.5434  11.5817  11.5886  11.6202  11.6907  11.7074  11.7285
    11.7716  11.9217  11.9446  11.9613  12.0203  12.0243  12.0828  12.0923
    12.1014  12.1231  12.2011  12.2479  12.2828  12.3098  12.3259  12.3617
    12.5076  12.5318  12.5877  12.6321  12.6488  12.7079  12.8046  12.8962
    12.9035  12.9612  12.9741  13.0005  13.0756  13.1565  13.2062  13.2544
    13.2595  13.3046  13.3444  13.3931  13.4264  13.4765  13.5337  13.5834
    13.7083  13.7586  13.8121  13.8573  13.9279  13.9481  14.0224  14.0452
    14.0635  14.1069  14.1274  14.1691  14.2364  14.2890  14.3184  14.4172
    14.5142  14.5609  14.5777  14.6512  14.7241  14.7546  14.8290  14.8450
    14.8807  14.9280  14.9887  15.0563  15.1028  15.1484  15.2349  15.2710
    15.3070  15.3717  15.4010  15.4212  15.4400  15.4533  15.4837  15.5008
    15.5766  15.6521  15.7052  15.7977  15.8098  15.8338  15.9469  15.9714
    16.0013  16.0548  16.0948  16.1375  16.1678  16.1925  16.1998  16.2392

     the Fermi energy is     3.0344 ev

!    total energy              =  -18944.96726052 Ry
     Harris-Foulkes estimate   =  -18944.96688977 Ry
     estimated scf accuracy    <       0.00000965 Ry

     total all-electron energy =   -777568.694622 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =  -44485.07279595 Ry
     hartree contribution      =   22287.66818363 Ry
     xc contribution           =   -1105.86217234 Ry
     ewald contribution        =   19089.49399096 Ry
     one-center paw contrib.   =  -14731.11479549 Ry
     smearing contrib. (-TS)   =      -0.07967135 Ry

     total magnetization       =     2.74 Bohr mag/cell
     absolute magnetization    =     6.39 Bohr mag/cell

     convergence has been achieved in  45 iterations

     negative rho (up, down):  1.884E-01 1.998E-01

     Forces acting on atoms (cartesian axes, Ry/au):

     atom    1 type  1   force =    -0.02002002   -0.04651037   -0.02488783
     atom    2 type  1   force =     0.00178211    0.00062555   -0.00339257
     atom    3 type  1   force =     0.00221009    0.01324593   -0.01242540
     atom    4 type  1   force =    -0.00072117    0.00048877    0.00034931
     atom    5 type  2   force =     0.03217834    0.01419134   -1.06047155
     atom    6 type  2   force =    -0.00378886   -0.01654892    0.01567035
     atom    7 type  2   force =    -0.00043382    0.00311128   -0.00144684
     atom    8 type  2   force =     0.00002492   -0.00068557   -0.00046514
     atom    9 type  1   force =    -0.04822482    0.00812858   -0.04134106
     atom   10 type  1   force =     0.04656160    0.03497557   -0.04192202
     atom   11 type  1   force =     0.00108867    0.00181726    0.00030127
     atom   12 type  1   force =    -0.00034478    0.00453687    0.00021963
     atom   13 type  2   force =    -0.01891551   -0.02495865   -0.00626170
     atom   14 type  2   force =     0.01868301   -0.02209788
-0.00464286</
...

On Sat, 11 Jul 2020 at 09:39, Lucas Nicolás Lodeiro Moraga <
lucas.lodeiro at ug.uchile.cl> wrote:

> Hi Coralie,
> Could you attach the output file? To see the forces and the geometry after
> the first move. Also, the pseudopotential could be useful to someone can
> run your input.
>
> Your parameters are good, for paw pseudopotentials 50 Ry is an standart.
> One thing you could change is the beta factor and the mixing mode,
> sometimes those are the key, an afternoon playing with it could solve the
> problem.
> Another thing is the initial geometry, the methane molecule is very close
> to the slab... 1.6A is like an hydrogen bond, for methane I expect longer
> distance for a physisorption. If this is the problem, your forces in the
> first SCF step should be very big for methane and near slab atoms...
>
> I do not have so much experience with magnetic systems, but I see in your
> output, the magnetization changes... maybe the initial magnetization is bad
> behaved and converges to weird density.
>
> Regards
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
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