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

Coralie Khabbaz khabbaz.coralie at gmail.com
Fri Jul 10 18:30:50 CEST 2020


Hello,

I am performing a relaxation calculation on my Tungsten nitride (WN) slab
with a methane molecule adsorbed on its surface. My first scf calculations
always converges, but all the other scf calculations keep oscillating a
little bit, like this:

iteration #107     ecut=    50.39 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  3.2

     negative rho (up, down):  1.877E+02 1.832E+02

     total cpu time spent up to now is     6820.6 secs

     total energy              =  -22310.34633946 Ry
     Harris-Foulkes estimate   =  -22286.51427887 Ry
     estimated scf accuracy    <   36291.44935321 Ry

     total magnetization       =     0.88 Bohr mag/cell
     absolute magnetization    =    13.09 Bohr mag/cell

     iteration #108     ecut=    50.39 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  2.0

     negative rho (up, down):  1.828E+02 1.844E+02

     total cpu time spent up to now is     6849.8 secs

     total energy              =  -22482.46538384 Ry
     Harris-Foulkes estimate   =  -22312.40216721 Ry
     estimated scf accuracy    <   36350.61037433 Ry

     total magnetization       =     0.84 Bohr mag/cell
     absolute magnetization    =    11.93 Bohr mag/cell

     iteration #109     ecut=    50.39 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  3.0

     negative rho (up, down):  1.848E+02 1.794E+02

     total cpu time spent up to now is     6888.4 secs

     total energy              =  -22531.89474337 Ry
     Harris-Foulkes estimate   =  -22546.66368909 Ry
     estimated scf accuracy    <   34615.41965371 Ry

     total magnetization       =     0.49 Bohr mag/cell
     absolute magnetization    =     8.33 Bohr mag/cell

     iteration #110     ecut=    50.39 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  3.5

     negative rho (up, down):  1.882E+02 1.776E+02

     total cpu time spent up to now is     6947.2 secs

     total energy              =  -22697.64012878 Ry
     Harris-Foulkes estimate   =  -22561.26019900 Ry
     estimated scf accuracy    <   35110.57986884 Ry

     total magnetization       =     1.02 Bohr mag/cell
     absolute magnetization    =     8.80 Bohr mag/cell

     iteration #111     ecut=    50.39 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  3.0

     negative rho (up, down):  1.953E+02 1.846E+02

     total cpu time spent up to now is     6984.5 secs

     total energy              =  -22595.85493501 Ry
     Harris-Foulkes estimate   =  -22716.54469069 Ry
     estimated scf accuracy    <   35636.87841917 Ry

     total magnetization       =     1.33 Bohr mag/cell
     absolute magnetization    =    11.84 Bohr mag/cell

     iteration #112     ecut=    50.39 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  3.0

     negative rho (up, down):  2.248E+02 1.996E+02

     total cpu time spent up to now is     7023.3 secs

     total energy              =  -22958.24642440 Ry
     Harris-Foulkes estimate   =  -22626.00971729 Ry
     estimated scf accuracy    <   38324.66640261 Ry

     total magnetization       =     1.31 Bohr mag/cell
     absolute magnetization    =    10.12 Bohr mag/cell

     iteration #113     ecut=    50.39 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  3.0

     negative rho (up, down):  2.614E+02 2.124E+02

     total cpu time spent up to now is     7070.7 secs

     total energy              =  -23388.04862201 Ry
     Harris-Foulkes estimate   =  -23409.72136428 Ry
     estimated scf accuracy    <   40154.38739523 Ry

     total magnetization       =     1.90 Bohr mag/cell
     absolute magnetization    =    15.87 Bohr mag/cell

     iteration #114     ecut=    50.39 Ry     beta=0.10
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  3.5

     negative rho (up, down):  2.824E+02 2.176E+02

     total cpu time spent up to now is     7120.5 secs

     total energy              =  -23737.17074269 Ry
     Harris-Foulkes estimate   =  -23665.30705552 Ry
     estimated scf accuracy    <   35266.44456712 Ry

     total magnetization       =     2.56 Bohr mag/cell
     absolute magnetization    =    16.20 Bohr mag/cell

*How can I make my scf calculation converge?*

This is my *input* file:

&CONTROL
    calculation   = "relax"
    forc_conv_thr =  1.00000e-03
    max_seconds   =  4.32000e+05
    nstep         = 300
    pseudo_dir    = "/home/coralee/projects/def-jkopysci/coralee/.pseudopot"
/

&SYSTEM
    a                         =  8.32716e+00
    angle1(1)                 =  0.00000e+00
    angle1(2)                 =  0.00000e+00
    angle2(1)                 =  0.00000e+00
    angle2(2)                 =  0.00000e+00
    b                         =  8.98689e+00
    c                         =  2.52767e+01
    cosab                     =  6.12323e-17
    cosac                     =  6.12323e-17
    cosbc                     = -1.85547e-01
    degauss                   =  2.00000e-02
    ecutrho                   =  4.75221e+02
    ecutwfc                   =  5.03902e+01
    ibrav                     = 12
    nat                       = 53
    nbnd                      = 480
    nspin                     = 2
    ntyp                      = 4
    occupations               = "smearing"
    smearing                  = "gaussian"
    starting_magnetization(1) =  2.00000e-01
    starting_magnetization(2) =  2.00000e-01
/

&ELECTRONS
    conv_thr          =  1.00000e-05
    diagonalization   = "david"
    electron_maxstep  = 500
    mixing_beta       =  1.00000e-01
    mixing_mode       = "local-TF"
    startingpot       = "atomic"
    startingwfc       = "atomic+random"
/

&IONS
    ion_dynamics = "bfgs"
/

&CELL
/

K_POINTS {automatic}
 2  2  1  0 0 0

ATOMIC_SPECIES
N      14.00674  N.pbe-n-kjpaw_psl.1.0.0.UPF
W     183.84000  W.pbe-spn-kjpaw_psl.1.0.0.UPF
C      12.01070  C.pbe-n-kjpaw_psl.1.0.0.UPF
H       1.00794  H.pbe-kjpaw_psl.1.0.0.UPF

ATOMIC_POSITIONS {angstrom}
N       3.203704   2.747410  14.771098
N       7.372735   2.759212  14.776453
N       3.208642  -1.731177  14.774215
N       7.371486  -1.734287  14.777353
W       3.214859   4.922015  14.312292
W       7.369397   4.914334  14.580589
W       3.207301   0.425737  14.576255
W       7.371014   0.424829  14.576439
N       1.113188   5.239676  14.637084
N       5.300454   5.246400  14.637081
N       1.125960   0.744616  14.647342
N       5.289215   0.745329  14.647446
W       1.122438   3.033042  14.425674
W       5.295367   3.033769  14.426077
W       1.124035  -1.452510  14.426388
W       5.289229  -1.455341  14.427007
N       3.210511   5.196004  12.452975
N       7.370831   5.189844  12.478804
N       3.207641   0.696907  12.479359
N       7.371300   0.696480  12.479853
W       3.206497   3.070844  12.536437
W       7.370775   3.078954  12.541331
W       3.207829  -1.415777  12.539146
W       7.371280  -1.416331  12.539239
N       1.125925   3.569153  12.369437
N       5.289946   3.569319  12.367599
N       1.125855  -0.924614  12.368587
N       5.289457  -0.924540  12.368612
W       1.125854   5.677831  12.169785
W       5.290755   5.676885  12.165625
W       1.126115   1.184835  12.168057
W       5.289247   1.185090  12.168067
N       3.207882   3.506729  10.422372  0 0 0
N       7.371462   3.506729  10.422372  0 0 0
N       3.207882  -0.986715  10.422372  0 0 0
N       7.371462  -0.986715  10.422372  0 0 0
W       3.207882   5.716584  10.333236  0 0 0
W       7.371462   5.716584  10.333236  0 0 0
W       3.207882   1.223140  10.333236  0 0 0
W       7.371462   1.223140  10.333236  0 0 0
N       1.126093   6.199382  10.052766  0 0 0
N       5.289672   6.199382  10.052766  0 0 0
N       1.126093   1.705938  10.052766  0 0 0
N       5.289672   1.705938  10.052766  0 0 0
W       1.126093   3.871912  10.000000  0 0 0
W       5.289672   3.871912  10.000000  0 0 0
W       1.126093  -0.621532  10.000000  0 0 0
W       5.289672  -0.621532  10.000000  0 0 0
C       3.206835   4.918476  16.276735  0 0 0
H       2.573835   4.285476  16.909735  0 0 0
H       3.839835   4.285476  15.643735  0 0 0
H       2.573835   5.551476  15.643735  0 0 0
H       3.839835   5.551476  16.909735  0 0 0
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