[QE-users] SCF calculations on WN supercell not converging
Vahid Askarpour
vh261281 at dal.ca
Sun Jun 28 16:45:03 CEST 2020
Have you tried a different smearing such as ‘mv’ or ‘mp’?
Cheers,
Vahid
Vahid Askarpour
Department of physics and atmospheric science
Dalhousie University
Halifax, NS
Canada
On Jun 28, 2020, at 11:28 AM, Coralie Khabbaz <khabbaz.coralie at gmail.com<mailto:khabbaz.coralie at gmail.com>> wrote:
CAUTION: The Sender of this email is not from within Dalhousie.
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<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<mailto: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<mailto: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<mailto: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<mailto: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
>
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