[QE-users] relaxation calculation not converging

[Coralie Khabbaz]

Hello,

I am performing a relaxation calculation on a tungsten nitride catalyst
with molecules that are adsorbing on its surface. My system is difficult to
converge, and since I added the adsorbed molecules it has not been
converging (scf calculations converge, it's just the relaxation
calculation). I have tried varying the degauss, the ecutrho and the
ecutwfc, the nbnd, decreasing the conv_thr, changing mixing_beta, but
nothing worked. Can someone help me make it 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                       = 54
    nbnd                      = 510
    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-06
    diagonalization   = "david"
    electron_maxstep  = 250
    mixing_beta       =  6.00000e-02
    mixing_mode       = "local-TF"
    scf_must_converge = .FALSE.
    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-rrkjus_psl.1.0.0.UPF
H       1.00794  H.pbe-rrkjus_psl.1.0.0.UPF

ATOMIC_POSITIONS {angstrom}
N       3.208696   2.759008  14.777304
N       7.372291   2.759056  14.777299
N       3.208091  -1.734480  14.777313
N       7.371666  -1.734409  14.777266
W       3.206835   4.918476  14.576735
W       7.370342   4.918461  14.576681
W       3.207409   0.424961  14.576616
W       7.371008   0.425000  14.576555
N       1.125214   5.237649  14.647393
N       5.288843   5.237678  14.647535
N       1.125689   0.744163  14.647267
N       5.289301   0.744198  14.647391
W       1.127155   3.039266  14.427235
W       5.290708   3.039279  14.427235
W       1.126340  -1.454299  14.427190
W       5.289930  -1.454181  14.427145
N       3.207623   5.190064  12.480026
N       7.371213   5.190146  12.479947
N       3.207739   0.696664  12.479837
N       7.371242   0.696568  12.479880
W       3.207774   3.077014  12.539874
W       7.371320   3.077042  12.539864
W       3.207757  -1.416448  12.539825
W       7.371342  -1.416485  12.539806
N       1.125882   3.569158  12.369997
N       5.289399   3.569247  12.369990
N       1.125941  -0.924226  12.369961
N       5.289548  -0.924284  12.369791
W       1.125927   5.677973  12.167315
W       5.289472   5.678004  12.167326
W       1.125908   1.184568  12.167344
W       5.289510   1.184576  12.167245
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       4.649862   5.094916  16.119430
H       4.905618   4.303189  16.752099
H       4.836000   5.987155  16.769592
C       3.816805   2.863195  16.169239
H       4.072561   1.971468  16.801908
H       4.002943   3.655434  16.819401
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20200724/34f0bb10/attachment.html>