[QE-users] optimization calculation does not converge within time limit
Coralie Khabbaz
khabbaz.coralie at gmail.com
Sat Jun 27 14:55:04 CEST 2020
Hello,
I submitted an optimization calculation on my WN slab with 108 atoms. After
48 hours of computation, it didn't converge. However, I noticed that the
energy values are close together and maybe the calculation needed more
time. I am thinking of submitting the calculation again but with a time
limit of 5 days. Do you think this could work?
This is the output file I get:
Message from routine get_command_line:
unexpected argument # 2 :-i
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
This is my input file:
&CONTROL
calculation = "relax"
forc_conv_thr = 1.00000e-03
max_seconds = 1.72800e+05
nstep = 100
pseudo_dir = "/home/coralee/projects/def-jkopysci/coralee/.pseudopot"
/
&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 = 2.00000e-02
ecutrho = 4.75221e+02
ecutwfc = 5.03902e+01
ibrav = 14
nat = 108
nbnd = 1126
nspin = 2
ntyp = 2
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 = 1.58065e-01
mixing_mode = "local-TF"
startingpot = "atomic"
startingwfc = "atomic+random"
/
&IONS
ion_dynamics = "bfgs"
/
&CELL
/
K_POINTS {automatic}
4 4 2 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 3.059711 0.418242 14.837784
N 7.223291 0.418242 14.837784
N 11.386870 0.418242 14.837784
N 3.059711 4.911686 14.837784
N 7.223291 4.911686 14.837784
N 11.386870 4.911686 14.837784
N 3.059711 9.405131 14.837784
N 7.223291 9.405131 14.837784
N 11.386870 9.405131 14.837784
W 3.059711 2.628097 14.748648
W 7.223291 2.628097 14.748648
W 11.386870 2.628097 14.748648
W 3.059711 7.121541 14.748648
W 7.223291 7.121541 14.748648
W 11.386870 7.121541 14.748648
W 3.059711 -1.865347 14.748648
W 7.223291 -1.865347 14.748648
W 11.386870 -1.865347 14.748648
N 0.977921 3.110895 14.468179
N 5.141501 3.110895 14.468179
N 9.305080 3.110895 14.468179
N 0.977921 7.604339 14.468179
N 5.141501 7.604339 14.468179
N 9.305080 7.604339 14.468179
N 0.977921 -1.382549 14.468179
N 5.141501 -1.382549 14.468179
N 9.305080 -1.382549 14.468179
W 0.977921 0.783425 14.415413
W 5.141501 0.783425 14.415413
W 9.305080 0.783425 14.415413
W 0.977921 5.276869 14.415413
W 5.141501 5.276869 14.415413
W 9.305080 5.276869 14.415413
W 0.977921 9.770314 14.415413
W 5.141501 9.770314 14.415413
W 9.305080 9.770314 14.415413
N 3.059711 3.081849 12.630078
N 7.223291 3.081849 12.630078
N 11.386870 3.081849 12.630078
N 3.059711 7.575293 12.630078
N 7.223291 7.575293 12.630078
N 11.386870 7.575293 12.630078
N 3.059711 -1.411595 12.630078
N 7.223291 -1.411595 12.630078
N 11.386870 -1.411595 12.630078
W 3.059711 0.798260 12.540942
W 7.223291 0.798260 12.540942
W 11.386870 0.798260 12.540942
W 3.059711 5.291704 12.540942
W 7.223291 5.291704 12.540942
W 11.386870 5.291704 12.540942
W 3.059711 9.785148 12.540942
W 7.223291 9.785148 12.540942
W 11.386870 9.785148 12.540942
N 0.977921 1.281057 12.260473
N 5.141501 1.281057 12.260473
N 9.305080 1.281057 12.260473
N 0.977921 5.774502 12.260473
N 5.141501 5.774502 12.260473
N 9.305080 5.774502 12.260473
N 0.977921 10.267946 12.260473
N 5.141501 10.267946 12.260473
N 9.305080 10.267946 12.260473
W 0.977921 3.447032 12.207706
W 5.141501 3.447032 12.207706
W 9.305080 3.447032 12.207706
W 0.977921 7.940476 12.207706
W 5.141501 7.940476 12.207706
W 9.305080 7.940476 12.207706
W 0.977921 -1.046412 12.207706
W 5.141501 -1.046412 12.207706
W 9.305080 -1.046412 12.207706
N 3.059711 1.252012 10.422372 0 0 0
N 7.223291 1.252012 10.422372 0 0 0
N 11.386870 1.252012 10.422372 0 0 0
N 3.059711 5.745456 10.422372 0 0 0
N 7.223291 5.745456 10.422372 0 0 0
N 11.386870 5.745456 10.422372 0 0 0
N 3.059711 10.238900 10.422372 0 0 0
N 7.223291 10.238900 10.422372 0 0 0
N 11.386870 10.238900 10.422372 0 0 0
W 3.059711 3.461867 10.333236 0 0 0
W 7.223291 3.461867 10.333236 0 0 0
W 11.386870 3.461867 10.333236 0 0 0
W 3.059711 7.955311 10.333236 0 0 0
W 7.223291 7.955311 10.333236 0 0 0
W 11.386870 7.955311 10.333236 0 0 0
W 3.059711 -1.031577 10.333236 0 0 0
W 7.223291 -1.031577 10.333236 0 0 0
W 11.386870 -1.031577 10.333236 0 0 0
N 0.977921 3.944664 10.052766 0 0 0
N 5.141501 3.944664 10.052766 0 0 0
N 9.305080 3.944664 10.052766 0 0 0
N 0.977921 8.438108 10.052766 0 0 0
N 5.141501 8.438108 10.052766 0 0 0
N 9.305080 8.438108 10.052766 0 0 0
N 0.977921 -0.548780 10.052766 0 0 0
N 5.141501 -0.548780 10.052766 0 0 0
N 9.305080 -0.548780 10.052766 0 0 0
W 0.977921 1.617195 10.000000 0 0 0
W 5.141501 1.617195 10.000000 0 0 0
W 9.305080 1.617195 10.000000 0 0 0
W 0.977921 6.110639 10.000000 0 0 0
W 5.141501 6.110639 10.000000 0 0 0
W 9.305080 6.110639 10.000000 0 0 0
W 0.977921 10.604083 10.000000 0 0 0
W 5.141501 10.604083 10.000000 0 0 0
W 9.305080 10.604083 10.000000 0 0 0
Thank you!
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