[QE-users] SCF calculations on WN supercell not converging

Coralie Khabbaz khabbaz.coralie at gmail.com
Wed Jun 17 23:31:59 CEST 2020


Hello,

I am doing an scf calculation on a tungsten nitride (WN) slab (catalyst),
with a methane molecule 5 Angstrom away from the surface. The energy values
are not converging, even after 533 iterations. The energy values are very
negative, and then they increase to a positive value then decrease a lot
again. Before building the supercell, I had a WN unit cell with 433
K-points. Then, I built the super cell by using a scaling of 333 and miller
indices of 100. I tried using K points of 111 and 222 for my super cell,
but the calculations didn't converge for both.

This is the input file I am using:

&CONTROL
    calculation  = "scf"
    max_seconds  =  1.72800e+05
    pseudo_dir   = "/home/coralee/projects/def-jkopysci/coralee/.pseudopot"
    restart_mode = "from_scratch"
/

&SYSTEM
    a                         =  1.24907e+01
    angle1(1)                 =  0.00000e+00
    angle1(2)                 =  0.00000e+00
    angle2(1)                 =  0.00000e+00
    angle2(2)                 =  0.00000e+00
    b                         =  1.34803e+01
    c                         =  2.52767e+01
    cosab                     =  6.12323e-17
    cosac                     =  6.12323e-17
    cosbc                     = -1.85547e-01
    degauss                   =  1.00000e-02
    ecutrho                   =  4.50000e+02
    ecutwfc                   =  5.00000e+01
    ibrav                     = 14
    nat                       = 113
    nspin                     = 2
    ntyp                      = 4
    occupations               = "smearing"
    smearing                  = "gaussian"
    starting_magnetization(1) =  2.00000e-01
    starting_magnetization(2) =  6.00000e-01
    starting_magnetization(3) =  0.00000e+00
    starting_magnetization(4) =  0.00000e+00
/

&ELECTRONS
    conv_thr         =  1.00000e-06
    diagonalization  = "david"
    electron_maxstep = 528
    mixing_beta      =  4.00000e-01
    startingpot      = "atomic"
    startingwfc      = "atomic+random"
/

K_POINTS {automatic}
 4  4  2  0 0 0

ATOMIC_SPECIES
N      14.00674  N.pbe-n-rrkjus_psl.1.0.0.UPF
W     183.84000  W.pbe-spn-rrkjus_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       2.481849   0.418242  14.837784
N       6.645429   0.418242  14.837784
N      10.809008   0.418242  14.837784
N       2.481849   4.911686  14.837784
N       6.645429   4.911686  14.837784
N      10.809008   4.911686  14.837784
N       2.481849   9.405131  14.837784
N       6.645429   9.405131  14.837784
N      10.809008   9.405131  14.837784
W       2.481849   2.628097  14.748648
W       6.645429   2.628097  14.748648
W      10.809008   2.628097  14.748648
W       2.481849   7.121541  14.748648
W       6.645429   7.121541  14.748648
W      10.809008   7.121541  14.748648
W       2.481849  -1.865347  14.748648
W       6.645429  -1.865347  14.748648
W      10.809008  -1.865347  14.748648
N       0.400059   3.110895  14.468179
N       4.563639   3.110895  14.468179
N       8.727218   3.110895  14.468179
N       0.400059   7.604339  14.468179
N       4.563639   7.604339  14.468179
N       8.727218   7.604339  14.468179
N       0.400059  -1.382549  14.468179
N       4.563639  -1.382549  14.468179
N       8.727218  -1.382549  14.468179
W       0.400059   0.783425  14.415413
W       4.563639   0.783425  14.415413
W       8.727218   0.783425  14.415413
W       0.400059   5.276869  14.415413
W       4.563639   5.276869  14.415413
W       8.727218   5.276869  14.415413
W       0.400059   9.770314  14.415413
W       4.563639   9.770314  14.415413
W       8.727218   9.770314  14.415413
N       2.481849   3.081849  12.630078  0 0 0
N       6.645429   3.081849  12.630078  0 0 0
N      10.809008   3.081849  12.630078  0 0 0
N       2.481849   7.575293  12.630078  0 0 0
N       6.645429   7.575293  12.630078  0 0 0
N      10.809008   7.575293  12.630078  0 0 0
N       2.481849  -1.411595  12.630078  0 0 0
N       6.645429  -1.411595  12.630078  0 0 0
N      10.809008  -1.411595  12.630078  0 0 0
W       2.481849   0.798260  12.540942  0 0 0
W       6.645429   0.798260  12.540942  0 0 0
W      10.809008   0.798260  12.540942  0 0 0
W       2.481849   5.291704  12.540942  0 0 0
W       6.645429   5.291704  12.540942  0 0 0
W      10.809008   5.291704  12.540942  0 0 0
W       2.481849   9.785148  12.540942  0 0 0
W       6.645429   9.785148  12.540942  0 0 0
W      10.809008   9.785148  12.540942  0 0 0
N       0.400059   1.281057  12.260473  0 0 0
N       4.563639   1.281057  12.260473  0 0 0
N       8.727218   1.281057  12.260473  0 0 0
N       0.400059   5.774502  12.260473  0 0 0
N       4.563639   5.774502  12.260473  0 0 0
N       8.727218   5.774502  12.260473  0 0 0
N       0.400059  10.267946  12.260473  0 0 0
N       4.563639  10.267946  12.260473  0 0 0
N       8.727218  10.267946  12.260473  0 0 0
W       0.400059   3.447032  12.207706  0 0 0
W       4.563639   3.447032  12.207706  0 0 0
W       8.727218   3.447032  12.207706  0 0 0
W       0.400059   7.940476  12.207706  0 0 0
W       4.563639   7.940476  12.207706  0 0 0
W       8.727218   7.940476  12.207706  0 0 0
W       0.400059  -1.046412  12.207706  0 0 0
W       4.563639  -1.046412  12.207706  0 0 0
W       8.727218  -1.046412  12.207706  0 0 0
N       2.481849   1.252012  10.422372  0 0 0
N       6.645429   1.252012  10.422372  0 0 0
N      10.809008   1.252012  10.422372  0 0 0
N       2.481849   5.745456  10.422372  0 0 0
N       6.645429   5.745456  10.422372  0 0 0
N      10.809008   5.745456  10.422372  0 0 0
N       2.481849  10.238900  10.422372  0 0 0
N       6.645429  10.238900  10.422372  0 0 0
N      10.809008  10.238900  10.422372  0 0 0
W       2.481849   3.461867  10.333236  0 0 0
W       6.645429   3.461867  10.333236  0 0 0
W      10.809008   3.461867  10.333236  0 0 0
W       2.481849   7.955311  10.333236  0 0 0
W       6.645429   7.955311  10.333236  0 0 0
W      10.809008   7.955311  10.333236  0 0 0
W       2.481849  -1.031577  10.333236  0 0 0
W       6.645429  -1.031577  10.333236  0 0 0
W      10.809008  -1.031577  10.333236  0 0 0
N       0.400059   3.944664  10.052766  0 0 0
N       4.563639   3.944664  10.052766  0 0 0
N       8.727218   3.944664  10.052766  0 0 0
N       0.400059   8.438108  10.052766  0 0 0
N       4.563639   8.438108  10.052766  0 0 0
N       8.727218   8.438108  10.052766  0 0 0
N       0.400059  -0.548780  10.052766  0 0 0
N       4.563639  -0.548780  10.052766  0 0 0
N       8.727218  -0.548780  10.052766  0 0 0
W       0.400059   1.617195  10.000000  0 0 0
W       4.563639   1.617195  10.000000  0 0 0
W       8.727218   1.617195  10.000000  0 0 0
W       0.400059   6.110639  10.000000  0 0 0
W       4.563639   6.110639  10.000000  0 0 0
W       8.727218   6.110639  10.000000  0 0 0
W       0.400059  10.604083  10.000000  0 0 0
W       4.563639  10.604083  10.000000  0 0 0
W       8.727218  10.604083  10.000000  0 0 0
C      10.809008   2.628097  19.750000
H      10.177000   1.997000  20.383000
H      11.443000   1.997000  19.117000
H      10.177000   3.263000  19.117000
H      11.443000   3.263000  20.383000
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