[QE-users] SCF calculations on WN supercell not converging
Coralie Khabbaz
khabbaz.coralie at gmail.com
Sun Jun 28 16:28:29 CEST 2020
Hello Ari,
The way I found my K points was:
I found the ratio of the supercell coordinates to the unit cell
coordinates. Then,I divided my unit cell K points by this ratio to find the
K points I need to use for my super cell.
For the magnetization, I tried all the values for the magnetization of W
and N (for my unit cell) and used the ones that gave the smaller energy for
the system
I tried optimizing my supercell and this is the output I got:
Program PWSCF v.6.1 (svn rev. 13369) starts on 25Jun2020 at 1:52:57
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
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)
Found symmetry operation: I + ( 0.3333 0.0000 0.0000)
This is a supercell, fractional translations are disabled
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 118 50 13 25709 7098 961
Max 119 51 14 25727 7111 972
Sum 22735 9653 2565 4937277 1363897 185539
bravais-lattice index = 14
lattice parameter (alat) = 23.6040 a.u.
unit-cell volume = 28222.5153 (a.u.)^3
number of atoms/cell = 108
number of atomic types = 2
number of electrons = 1026.00
number of Kohn-Sham states= 1126
kinetic-energy cutoff = 50.3902 Ry
charge density cutoff = 475.2210 Ry
convergence threshold = 1.0E-06
mixing beta = 0.1581
number of iterations used = 8 local-TF mixing
Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)
nstep = 100
celldm(1)= 23.604002 celldm(2)= 1.079227 celldm(3)= 2.023642
celldm(4)= -0.185547 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 1.079227 0.000000 )
a(3) = ( 0.000000 -0.375481 1.988502 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 -0.000000 -0.000000 )
b(2) = ( 0.000000 0.926589 0.174964 )
b(3) = ( 0.000000 0.000000 0.502891 )
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
atomic species valence mass pseudopotential
N 5.00 14.00674 N( 1.00)
W 14.00 183.84000 W( 1.00)
Starting magnetic structure
atomic species magnetization
N 0.200
W 0.600
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 N tau( 1) = ( 0.2449591 0.0334843 1.1879065
)
2 N tau( 2) = ( 0.5782935 0.0334843 1.1879065
)
3 N tau( 3) = ( 0.9116279 0.0334843 1.1879065
)
4 N tau( 4) = ( 0.2449591 0.3932274 1.1879065
)
5 N tau( 5) = ( 0.5782935 0.3932274 1.1879065
)
6 N tau( 6) = ( 0.9116279 0.3932274 1.1879065
)
7 N tau( 7) = ( 0.2449591 0.7529707 1.1879065
)
8 N tau( 8) = ( 0.5782935 0.7529707 1.1879065
)
9 N tau( 9) = ( 0.9116279 0.7529707 1.1879065
)
10 W tau( 10) = ( 0.2449591 0.2104043 1.1807703
)
11 W tau( 11) = ( 0.5782935 0.2104043 1.1807703
)
12 W tau( 12) = ( 0.9116279 0.2104043 1.1807703
)
13 W tau( 13) = ( 0.2449591 0.5701475 1.1807703
)
14 W tau( 14) = ( 0.5782935 0.5701475 1.1807703
)
15 W tau( 15) = ( 0.9116279 0.5701475 1.1807703
)
16 W tau( 16) = ( 0.2449591 -0.1493389 1.1807703
)
17 W tau( 17) = ( 0.5782935 -0.1493389 1.1807703
)
18 W tau( 18) = ( 0.9116279 -0.1493389 1.1807703
)
19 N tau( 19) = ( 0.0782919 0.2490569 1.1583161
)
20 N tau( 20) = ( 0.4116263 0.2490569 1.1583161
)
21 N tau( 21) = ( 0.7449607 0.2490569 1.1583161
)
22 N tau( 22) = ( 0.0782919 0.6088001 1.1583161
)
23 N tau( 23) = ( 0.4116263 0.6088001 1.1583161
)
24 N tau( 24) = ( 0.7449607 0.6088001 1.1583161
)
25 N tau( 25) = ( 0.0782919 -0.1106863 1.1583161
)
26 N tau( 26) = ( 0.4116263 -0.1106863 1.1583161
)
27 N tau( 27) = ( 0.7449607 -0.1106863 1.1583161
)
28 W tau( 28) = ( 0.0782919 0.0627207 1.1540917
)
29 W tau( 29) = ( 0.4116263 0.0627207 1.1540917
)
30 W tau( 30) = ( 0.7449607 0.0627207 1.1540917
)
31 W tau( 31) = ( 0.0782919 0.4224638 1.1540917
)
32 W tau( 32) = ( 0.4116263 0.4224638 1.1540917
)
33 W tau( 33) = ( 0.7449607 0.4224638 1.1540917
)
34 W tau( 34) = ( 0.0782919 0.7822071 1.1540917
)
35 W tau( 35) = ( 0.4116263 0.7822071 1.1540917
)
36 W tau( 36) = ( 0.7449607 0.7822071 1.1540917
)
37 N tau( 37) = ( 0.2449591 0.2467315 1.0111585
)
38 N tau( 38) = ( 0.5782935 0.2467315 1.0111585
)
39 N tau( 39) = ( 0.9116279 0.2467315 1.0111585
)
40 N tau( 40) = ( 0.2449591 0.6064747 1.0111585
)
41 N tau( 41) = ( 0.5782935 0.6064747 1.0111585
)
42 N tau( 42) = ( 0.9116279 0.6064747 1.0111585
)
43 N tau( 43) = ( 0.2449591 -0.1130117 1.0111585
)
44 N tau( 44) = ( 0.5782935 -0.1130117 1.0111585
)
45 N tau( 45) = ( 0.9116279 -0.1130117 1.0111585
)
46 W tau( 46) = ( 0.2449591 0.0639083 1.0040224
)
47 W tau( 47) = ( 0.5782935 0.0639083 1.0040224
)
48 W tau( 48) = ( 0.9116279 0.0639083 1.0040224
)
49 W tau( 49) = ( 0.2449591 0.4236515 1.0040224
)
50 W tau( 50) = ( 0.5782935 0.4236515 1.0040224
)
51 W tau( 51) = ( 0.9116279 0.4236515 1.0040224
)
52 W tau( 52) = ( 0.2449591 0.7833947 1.0040224
)
53 W tau( 53) = ( 0.5782935 0.7833947 1.0040224
)
54 W tau( 54) = ( 0.9116279 0.7833947 1.0040224
)
55 N tau( 55) = ( 0.0782919 0.1025609 0.9815681
)
56 N tau( 56) = ( 0.4116263 0.1025609 0.9815681
)
57 N tau( 57) = ( 0.7449607 0.1025609 0.9815681
)
58 N tau( 58) = ( 0.0782919 0.4623041 0.9815681
)
59 N tau( 59) = ( 0.4116263 0.4623041 0.9815681
)
60 N tau( 60) = ( 0.7449607 0.4623041 0.9815681
)
61 N tau( 61) = ( 0.0782919 0.8220473 0.9815681
)
62 N tau( 62) = ( 0.4116263 0.8220473 0.9815681
)
63 N tau( 63) = ( 0.7449607 0.8220473 0.9815681
)
64 W tau( 64) = ( 0.0782919 0.2759679 0.9773436
)
65 W tau( 65) = ( 0.4116263 0.2759679 0.9773436
)
66 W tau( 66) = ( 0.7449607 0.2759679 0.9773436
)
67 W tau( 67) = ( 0.0782919 0.6357110 0.9773436
)
68 W tau( 68) = ( 0.4116263 0.6357110 0.9773436
)
69 W tau( 69) = ( 0.7449607 0.6357110 0.9773436
)
70 W tau( 70) = ( 0.0782919 -0.0837753 0.9773436
)
71 W tau( 71) = ( 0.4116263 -0.0837753 0.9773436
)
72 W tau( 72) = ( 0.7449607 -0.0837753 0.9773436
)
73 N tau( 73) = ( 0.2449591 0.1002355 0.8344106
)
74 N tau( 74) = ( 0.5782935 0.1002355 0.8344106
)
75 N tau( 75) = ( 0.9116279 0.1002355 0.8344106
)
76 N tau( 76) = ( 0.2449591 0.4599787 0.8344106
)
77 N tau( 77) = ( 0.5782935 0.4599787 0.8344106
)
78 N tau( 78) = ( 0.9116279 0.4599787 0.8344106
)
79 N tau( 79) = ( 0.2449591 0.8197219 0.8344106
)
80 N tau( 80) = ( 0.5782935 0.8197219 0.8344106
)
81 N tau( 81) = ( 0.9116279 0.8197219 0.8344106
)
82 W tau( 82) = ( 0.2449591 0.2771556 0.8272744
)
83 W tau( 83) = ( 0.5782935 0.2771556 0.8272744
)
84 W tau( 84) = ( 0.9116279 0.2771556 0.8272744
)
85 W tau( 85) = ( 0.2449591 0.6368987 0.8272744
)
86 W tau( 86) = ( 0.5782935 0.6368987 0.8272744
)
87 W tau( 87) = ( 0.9116279 0.6368987 0.8272744
)
88 W tau( 88) = ( 0.2449591 -0.0825876 0.8272744
)
89 W tau( 89) = ( 0.5782935 -0.0825876 0.8272744
)
90 W tau( 90) = ( 0.9116279 -0.0825876 0.8272744
)
91 N tau( 91) = ( 0.0782919 0.3158081 0.8048201
)
92 N tau( 92) = ( 0.4116263 0.3158081 0.8048201
)
93 N tau( 93) = ( 0.7449607 0.3158081 0.8048201
)
94 N tau( 94) = ( 0.0782919 0.6755513 0.8048201
)
95 N tau( 95) = ( 0.4116263 0.6755513 0.8048201
)
96 N tau( 96) = ( 0.7449607 0.6755513 0.8048201
)
97 N tau( 97) = ( 0.0782919 -0.0439351 0.8048201
)
98 N tau( 98) = ( 0.4116263 -0.0439351 0.8048201
)
99 N tau( 99) = ( 0.7449607 -0.0439351 0.8048201
)
100 W tau( 100) = ( 0.0782919 0.1294719 0.8005956
)
101 W tau( 101) = ( 0.4116263 0.1294719 0.8005956
)
102 W tau( 102) = ( 0.7449607 0.1294719 0.8005956
)
103 W tau( 103) = ( 0.0782919 0.4892151 0.8005956
)
104 W tau( 104) = ( 0.4116263 0.4892151 0.8005956
)
105 W tau( 105) = ( 0.7449607 0.4892151 0.8005956
)
106 W tau( 106) = ( 0.0782919 0.8489583 0.8005956
)
107 W tau( 107) = ( 0.4116263 0.8489583 0.8005956
)
108 W tau( 108) = ( 0.7449607 0.8489583 0.8005956
)
number of k points= 20 gaussian smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.0000000 0.0000000 -0.2514456), wk = 0.0312500
k( 3) = ( 0.0000000 0.2316473 0.0437410), wk = 0.0625000
k( 4) = ( 0.0000000 0.2316473 -0.2077046), wk = 0.0625000
k( 5) = ( 0.0000000 -0.4632946 -0.0874820), wk = 0.0312500
k( 6) = ( 0.0000000 -0.4632946 -0.3389276), wk = 0.0312500
k( 7) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0625000
k( 8) = ( 0.2500000 -0.0000000 -0.2514456), wk = 0.0625000
k( 9) = ( 0.2500000 0.2316473 0.0437410), wk = 0.0625000
k( 10) = ( 0.2500000 0.2316473 -0.2077046), wk = 0.0625000
k( 11) = ( 0.2500000 -0.4632946 -0.0874820), wk = 0.0625000
k( 12) = ( 0.2500000 -0.4632946 -0.3389276), wk = 0.0625000
k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0312500
k( 14) = ( -0.5000000 0.0000000 -0.2514456), wk = 0.0312500
k( 15) = ( -0.5000000 0.2316473 0.0437410), wk = 0.0625000
k( 16) = ( -0.5000000 0.2316473 -0.2077046), wk = 0.0625000
k( 17) = ( -0.5000000 -0.4632946 -0.0874820), wk = 0.0312500
k( 18) = ( -0.5000000 -0.4632946 -0.3389276), wk = 0.0312500
k( 19) = ( 0.2500000 -0.2316473 -0.0437410), wk = 0.0625000
k( 20) = ( 0.2500000 -0.2316473 0.2077046), wk = 0.0625000
Dense grid: 4937277 G-vectors FFT dimensions: ( 180, 180, 360)
Smooth grid: 1363897 G-vectors FFT dimensions: ( 108, 120, 216)
Estimated max dynamical RAM per process > 822.84MB
Estimated total allocated dynamical RAM > 157984.52MB
Generating pointlists ...
new r_m : 0.0712 (alat units) 1.6801 (a.u.) for type 1
new r_m : 0.0712 (alat units) 1.6801 (a.u.) for type 2
Initial potential from superposition of free atoms
Check: negative starting charge=(component1): -0.003796
Check: negative starting charge=(component2): -0.001451
starting charge 1025.96953, renormalised to 1026.00000
negative rho (up, down): 3.796E-03 1.451E-03
Starting wfc are 918 randomized atomic wfcs + 208 random wfc
Checking if some PAW data can be deallocated...
total cpu time spent up to now is 4751.9 secs
per-process dynamical memory: 803.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 50.39 Ry beta=0.16
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 6.0
negative rho (up, down): 6.953E-04 7.868E-04
total cpu time spent up to now is 23351.7 secs
total energy = -42555.16796751 Ry
Harris-Foulkes estimate = -42550.36117789 Ry
estimated scf accuracy < 57.32919034 Ry
total magnetization = 109.88 Bohr mag/cell
absolute magnetization = 116.01 Bohr mag/cell
iteration # 2 ecut= 50.39 Ry beta=0.16
Davidson diagonalization with overlap
ethr = 5.59E-03, avg # of iterations = 1.0
negative rho (up, down): 4.440E-01 5.544E-01
total cpu time spent up to now is 34723.5 secs
total energy = -42566.51797114 Ry
Harris-Foulkes estimate = -42555.61896743 Ry
estimated scf accuracy < 38.74664815 Ry
total magnetization = 98.83 Bohr mag/cell
absolute magnetization = 105.43 Bohr mag/cell
iteration # 3 ecut= 50.39 Ry beta=0.16
Davidson diagonalization with overlap
ethr = 3.78E-03, avg # of iterations = 1.0
negative rho (up, down): 2.753E-01 4.497E-01
total cpu time spent up to now is 46193.4 secs
total energy = -42573.10825180 Ry
Harris-Foulkes estimate = -42572.33641928 Ry
estimated scf accuracy < 5.22136443 Ry
total magnetization = 56.26 Bohr mag/cell
absolute magnetization = 63.78 Bohr mag/cell
iteration # 4 ecut= 50.39 Ry beta=0.16
Davidson diagonalization with overlap
ethr = 5.09E-04, avg # of iterations = 4.0
negative rho (up, down): 3.633E-01 6.030E-01
total cpu time spent up to now is 58398.3 secs
total energy = -42574.58913207 Ry
Harris-Foulkes estimate = -42573.38098727 Ry
estimated scf accuracy < 2.79922857 Ry
total magnetization = 48.74 Bohr mag/cell
absolute magnetization = 54.88 Bohr mag/cell
iteration # 5 ecut= 50.39 Ry beta=0.16
Davidson diagonalization with overlap
ethr = 2.73E-04, avg # of iterations = 3.9
negative rho (up, down): 2.589E-01 4.702E-01
total cpu time spent up to now is 70172.4 secs
total energy = -42575.14986344 Ry
Harris-Foulkes estimate = -42575.09373607 Ry
estimated scf accuracy < 0.62237782 Ry
total magnetization = 25.59 Bohr mag/cell
absolute magnetization = 30.94 Bohr mag/cell
iteration # 6 ecut= 50.39 Ry beta=0.16
Davidson diagonalization with overlap
ethr = 6.07E-05, avg # of iterations = 9.3
negative rho (up, down): 2.272E-01 4.162E-01
total cpu time spent up to now is 82352.9 secs
total energy = -42575.17230118 Ry
Harris-Foulkes estimate = -42575.17893500 Ry
estimated scf accuracy < 0.34524579 Ry
total magnetization = 23.85 Bohr mag/cell
absolute magnetization = 28.33 Bohr mag/cell
iteration # 7 ecut= 50.39 Ry beta=0.16
Davidson diagonalization with overlap
ethr = 3.36E-05, avg # of iterations = 8.0
negative rho (up, down): 1.689E-01 3.452E-01
total cpu time spent up to now is 94713.3 secs
total energy = -42575.23709352 Ry
Harris-Foulkes estimate = -42575.21670442 Ry
estimated scf accuracy < 0.13650591 Ry
total magnetization = 18.23 Bohr mag/cell
absolute magnetization = 21.78 Bohr mag/cell
iteration # 8 ecut= 50.39 Ry beta=0.16
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 2 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 1.33E-05, avg # of iterations = 8.9
negative rho (up, down): 1.297E-01 2.892E-01
total cpu time spent up to now is 106805.0 secs
total energy = -42575.25685529 Ry
Harris-Foulkes estimate = -42575.24415399 Ry
estimated scf accuracy < 0.10499572 Ry
total magnetization = 15.73 Bohr mag/cell
absolute magnetization = 19.04 Bohr mag/cell
iteration # 9 ecut= 50.39 Ry beta=0.16
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
ethr = 1.02E-05, avg # of iterations = 6.3
negative rho (up, down): 6.484E-02 1.822E-01
total cpu time spent up to now is 118619.3 secs
total energy = -42575.27921586 Ry
Harris-Foulkes estimate = -42575.26158760 Ry
estimated scf accuracy < 0.08981127 Ry
total magnetization = 13.58 Bohr mag/cell
absolute magnetization = 16.91 Bohr mag/cell
iteration # 10 ecut= 50.39 Ry beta=0.16
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
ethr = 8.75E-06, avg # of iterations = 9.7
negative rho (up, down): 5.914E-02 1.745E-01
total cpu time spent up to now is 131971.2 secs
total energy = -42575.29765056 Ry
Harris-Foulkes estimate = -42575.28919286 Ry
estimated scf accuracy < 0.06376959 Ry
total magnetization = 10.94 Bohr mag/cell
absolute magnetization = 13.79 Bohr mag/cell
iteration # 11 ecut= 50.39 Ry beta=0.16
Davidson diagonalization with overlap
ethr = 6.22E-06, avg # of iterations = 1.2
negative rho (up, down): 9.939E-02 1.688E-01
total cpu time spent up to now is 143533.1 secs
total energy = -42575.27645193 Ry
Harris-Foulkes estimate = -42575.29852410 Ry
estimated scf accuracy < 0.06034618 Ry
total magnetization = 10.93 Bohr mag/cell
absolute magnetization = 13.52 Bohr mag/cell
iteration # 12 ecut= 50.39 Ry beta=0.16
Davidson diagonalization with overlap
ethr = 5.88E-06, avg # of iterations = 7.5
negative rho (up, down): 1.002E-01 1.716E-01
total cpu time spent up to now is 157530.0 secs
total energy = -42575.29205060 Ry
Harris-Foulkes estimate = -42575.29148194 Ry
estimated scf accuracy < 0.03963888 Ry
total magnetization = 7.43 Bohr mag/cell
absolute magnetization = 10.69 Bohr mag/cell
iteration # 13 ecut= 50.39 Ry beta=0.16
Davidson diagonalization with overlap
ethr = 3.86E-06, avg # of iterations = 1.1
negative rho (up, down): 2.422E-01 2.642E-01
total cpu time spent up to now is 169045.0 secs
total energy = -42575.26308482 Ry
Harris-Foulkes estimate = -42575.29243795 Ry
estimated scf accuracy < 0.03645273 Ry
total magnetization = 6.80 Bohr mag/cell
absolute magnetization = 10.44 Bohr mag/cell
iteration # 14 ecut= 50.39 Ry beta=0.16
Davidson diagonalization with overlap
As my calculations didn't converge after 48 hours, I made the system
smaller (with less atoms) and decreased the K points. This is now my input
file, do you think it will converge?:
&CONTROL
calculation = "relax"
forc_conv_thr = 1.00000e-03
max_seconds = 4.32000e+05
nstep = 200
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 = 14
nat = 48
nbnd = 490
nspin = 2
ntyp = 2
occupations = "smearing"
smearing = "gaussian"
starting_magnetization(1) = 2.00000e-01
starting_magnetization(2) = 6.00000e-01
/
&ELECTRONS
conv_thr = 1.00000e-06
diagonalization = "david"
electron_maxstep = 528
mixing_beta = 1.58065e-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
ATOMIC_POSITIONS {angstrom}
N 3.207882 2.672960 14.837784
N 7.371462 2.672960 14.837784
N 3.207882 -1.820484 14.837784
N 7.371462 -1.820484 14.837784
W 3.207882 4.882815 14.748648
W 7.371462 4.882815 14.748648
W 3.207882 0.389371 14.748648
W 7.371462 0.389371 14.748648
N 1.126093 5.365612 14.468179
N 5.289672 5.365612 14.468179
N 1.126093 0.872168 14.468179
N 5.289672 0.872168 14.468179
W 1.126093 3.038143 14.415413
W 5.289672 3.038143 14.415413
W 1.126093 -1.455301 14.415413
W 5.289672 -1.455301 14.415413
N 3.207882 5.336567 12.630078
N 7.371462 5.336567 12.630078
N 3.207882 0.843123 12.630078
N 7.371462 0.843123 12.630078
W 3.207882 3.052977 12.540942
W 7.371462 3.052977 12.540942
W 3.207882 -1.440467 12.540942
W 7.371462 -1.440467 12.540942
N 1.126093 3.535775 12.260473
N 5.289672 3.535775 12.260473
N 1.126093 -0.957669 12.260473
N 5.289672 -0.957669 12.260473
W 1.126093 5.701750 12.207706
W 5.289672 5.701750 12.207706
W 1.126093 1.208305 12.207706
W 5.289672 1.208305 12.207706
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
On Sun, 21 Jun 2020 at 14:10, Ari P Seitsonen <Ari.P.Seitsonen at iki.fi>
wrote:
>
> Dear Coralie,
>
> Besides the concern of the possibly errorneous pseudo potential, I
> would recommend that you begin with a simpler system at the beginning if
> you are not yet familiar with the (periodic) DFT calculations, in
> particular the broadening, empty bands, choice of k points and so on.
>
> In particular here, it seems that you have been trying to use quite
> many
> k points in the directions corresponding to the surface plane (earlier
> 2x2, now 4x4 will consume plenty of computing time), and in particular in
> the direction corresponding to the surface normal, where you have (in
> principle) no periodicity there is no need to specify more than "1" in the
> k points. I would also recommend to try if you can make the laterally 1x1
> unit cell, without the adsorbate to converge, before going to such large a
> slab. Are you sure about the values of the 'starting_magnetization()' on
> the nitrogen and tungsten atoms - 60 % polarisation on the latter for
> example (please notice that this is in _relative_ units, so the tungsten
> atoms have a magnetic moment of 0.6 * 14 valence electrons in the
> initial electron density - the magnetisation is larger than the "true
> valence" of four electrons of W)? The initial electronic structure might
> be very far from the final, self-consistent one that you are trying to
> reach. What is the magnetic ordering in the bulk, is it ferro-magnetic?
>
> Greetings from Paris,
>
> apsi
>
>
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
> Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
>
>
> On Fri, 19 Jun 2020, Coralie Khabbaz wrote:
>
> > Hello,
> > Thank you so much for your response. Do you think it will converge if I
> use the PAW pseudopotential instead of
> > the ultrasoft?
> >
> > On Fri, 19 Jun 2020 at 04:15, Andrea Urru <aurru at sissa.it> wrote:
> > Dear Coralie,
> > the issue you are facing is most likely due to the W pseudopotential,
> which gives convergence issues if
> > used in slab systems
> > with vacuum space, as reported here:
> https://dalcorso.github.io/pslibrary/PP_list.html
> >
> > The behavior you describe might be due to a ghost state, but I am not
> deeply expert in pseudopotentials
> > and I cannot swear.
> > I would suggest you to try a different pseudopotential. If you wish to
> use Ultrasoft pseudopotentials you
> > may try the one from
> > Pslibrary 0.3.1.
> >
> > Best regards,
> >
> > Andrea Urru
> >
> > Ph. D. Student in Condensed Matter
> > SISSA - Trieste (Italy)
> >
> > Il giorno 17 giu 2020, alle ore 23:31, Coralie Khabbaz <
> khabbaz.coralie at gmail.com> ha
> > scritto:
> >
> > 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
> >
> > _______________________________________________
> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso
> )
> > users mailing list users at lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
> >
> >
> > _______________________________________________
> > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso
> )
> > users mailing list users at lists.quantum-espresso.org
> > https://lists.quantum-espresso.org/mailman/listinfo/users
> >
> >
> >_______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
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