[QE-users] Pw.x doesn't progress in supercell calculation
Riki Suemasa
suemasa at jty.yuden.co.jp
Tue Nov 17 09:37:39 CET 2020
Dear all,
I'm trying 4x4x1 supercell slab calculation using attached inputfile.
Pw.x doesn't make errors but output file doesn't progerss.
I think this is caused by some basic issues...(nat, or k-point setting in supercell ?) but I didn't find answer.
I tried to reduce the number of atoms, but it didn't work.
I would appreciate if you reply.
Riki
-------------- next part --------------
&CONTROL
calculation = 'scf'
prefix='Ni'
tstress = .true.
tprnfor = .true.
pseudo_dir = '/cygdrive/c/Users/suemasa/Documents/q-e-qe-6.6/pseudo',
outdir='./work/'
disk_io='low'
wf_collect=.true.
/
&SYSTEM
ibrav = 4,
celldm(1) = 18.738342,
celldm(3) = 2.233226,
nat = 112,
ntyp = 1,
ecutwfc = 75,
ecutrho = 476,
nosym = .true. ,
occupations = 'smearing' ,
degauss = 0.02 ,
smearing = 'm-v' ,
/
&ELECTRONS
conv_thr = 1.D-5 ,
mixing_mode = 'local-TF' ,
mixing_beta = 0.5,
/
ATOMIC_SPECIES
Ni 1.00000 Ni.pbe-spn-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS alat
Ni 0.000000 0.000000 0.000000
Ni 0.250000 0.000000 0.000000
Ni 0.500000 0.000000 0.000000
Ni 0.750000 0.000000 0.000000
Ni -0.125000 0.216506 0.000000
Ni 0.125000 0.216506 0.000000
Ni 0.375000 0.216506 0.000000
Ni 0.625000 0.216506 0.000000
Ni -0.250000 0.433013 0.000000
Ni 0.000000 0.433013 0.000000
Ni 0.250000 0.433013 0.000000
Ni 0.500000 0.433013 0.000000
Ni -0.375000 0.649519 0.000000
Ni -0.125000 0.649519 0.000000
Ni 0.125000 0.649519 0.000000
Ni 0.375000 0.649519 0.000000
Ni 0.000000 0.144338 0.204124
Ni 0.250000 0.144338 0.204124
Ni 0.500000 0.144338 0.204124
Ni 0.750000 0.144338 0.204124
Ni -0.125000 0.360844 0.204124
Ni 0.125000 0.360844 0.204124
Ni 0.375000 0.360844 0.204124
Ni 0.625000 0.360844 0.204124
Ni -0.250000 0.577350 0.204124
Ni 0.000000 0.577350 0.204124
Ni 0.250000 0.577350 0.204124
Ni 0.500000 0.577350 0.204124
Ni -0.375000 0.793857 0.204124
Ni -0.125000 0.793857 0.204124
Ni 0.125000 0.793857 0.204124
Ni 0.375000 0.793857 0.204124
Ni 0.125000 0.072169 0.4082485
Ni 0.375000 0.072169 0.4082485
Ni 0.625000 0.072169 0.4082485
Ni 0.875000 0.072169 0.4082485
Ni 0.000000 0.288675 0.4082485
Ni 0.250000 0.288675 0.4082485
Ni 0.500000 0.288675 0.4082485
Ni 0.750000 0.288675 0.4082485
Ni -0.125000 0.505181 0.4082485
Ni 0.125000 0.505181 0.4082485
Ni 0.375000 0.505181 0.4082485
Ni 0.625000 0.505181 0.4082485
Ni -0.250000 0.721688 0.4082485
Ni 0.000000 0.721688 0.4082485
Ni 0.250000 0.721688 0.4082485
Ni 0.500000 0.721688 0.4082485
Ni 0.000000 0.000000 0.612373
Ni 0.250000 0.000000 0.612373
Ni 0.500000 0.000000 0.612373
Ni 0.750000 0.000000 0.612373
Ni -0.125000 0.216506 0.612373
Ni 0.125000 0.216506 0.612373
Ni 0.375000 0.216506 0.612373
Ni 0.625000 0.216506 0.612373
Ni -0.250000 0.433013 0.612373
Ni 0.000000 0.433013 0.612373
Ni 0.250000 0.433013 0.612373
Ni 0.500000 0.433013 0.612373
Ni -0.375000 0.649519 0.612373
Ni -0.125000 0.649519 0.612373
Ni 0.125000 0.649519 0.612373
Ni 0.375000 0.649519 0.612373
Ni 0.000000 0.000000 -0.612373
Ni 0.250000 0.000000 -0.612373
Ni 0.500000 0.000000 -0.612373
Ni 0.750000 0.000000 -0.612373
Ni -0.125000 0.216506 -0.612373
Ni 0.125000 0.216506 -0.612373
Ni 0.375000 0.216506 -0.612373
Ni 0.625000 0.216506 -0.612373
Ni -0.250000 0.433013 -0.612373
Ni 0.000000 0.433013 -0.612373
Ni 0.250000 0.433013 -0.612373
Ni 0.500000 0.433013 -0.612373
Ni -0.375000 0.649519 -0.612373
Ni -0.125000 0.649519 -0.612373
Ni 0.125000 0.649519 -0.612373
Ni 0.375000 0.649519 -0.612373
Ni 0.000000 0.144338 -0.4082485
Ni 0.250000 0.144338 -0.4082485
Ni 0.500000 0.144338 -0.4082485
Ni 0.750000 0.144338 -0.4082485
Ni -0.125000 0.360844 -0.4082485
Ni 0.125000 0.360844 -0.4082485
Ni 0.375000 0.360844 -0.4082485
Ni 0.625000 0.360844 -0.4082485
Ni -0.250000 0.577350 -0.4082485
Ni 0.000000 0.577350 -0.4082485
Ni 0.250000 0.577350 -0.4082485
Ni 0.500000 0.577350 -0.4082485
Ni -0.375000 0.793857 -0.4082485
Ni -0.125000 0.793857 -0.4082485
Ni 0.125000 0.793857 -0.4082485
Ni 0.375000 0.793857 -0.4082485
Ni 0.125000 0.072169 -0.204124
Ni 0.375000 0.072169 -0.204124
Ni 0.625000 0.072169 -0.204124
Ni 0.875000 0.072169 -0.204124
Ni 0.000000 0.288675 -0.204124
Ni 0.250000 0.288675 -0.204124
Ni 0.500000 0.288675 -0.204124
Ni 0.750000 0.288675 -0.204124
Ni -0.125000 0.505181 -0.204124
Ni 0.125000 0.505181 -0.204124
Ni 0.375000 0.505181 -0.204124
Ni 0.625000 0.505181 -0.204124
Ni -0.250000 0.721688 -0.204124
Ni 0.000000 0.721688 -0.204124
Ni 0.250000 0.721688 -0.204124
Ni 0.500000 0.721688 -0.204124
K_POINTS automatic
3 3 1 0 0 0
0 0
-------------- next part --------------
Program PWSCF v.6.6 starts on 17Nov2020 at 17:36:13
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);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Serial version
Fft bands division: nmany = 1
Waiting for input...
Reading input from standard input
Warning: card 0 0 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
Found symmetry operation: I + ( 0.2500 0.0000 0.0000)
This is a supercell, fractional translations are disabled
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 11533 7267 1915 2231511 1116537 150761
bravais-lattice index = 4
lattice parameter (alat) = 18.7383 a.u.
unit-cell volume = 12724.9707 (a.u.)^3
number of atoms/cell = 112
number of atomic types = 1
number of electrons = 2016.00
number of Kohn-Sham states= 1210
kinetic-energy cutoff = 75.0000 Ry
charge density cutoff = 476.0000 Ry
convergence threshold = 1.0E-05
mixing beta = 0.5000
number of iterations used = 8 local-TF mixing
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
celldm(1)= 18.738342 celldm(2)= 0.000000 celldm(3)= 2.233226
celldm(4)= 0.000000 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) = ( -0.500000 0.866025 0.000000 )
a(3) = ( 0.000000 0.000000 2.233226 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.577350 -0.000000 )
b(2) = ( 0.000000 1.154701 0.000000 )
b(3) = ( 0.000000 -0.000000 0.447783 )
PseudoPot. # 1 for Ni read from file:
/cygdrive/c/Users/suemasa/Documents/q-e-qe-6.6/pseudo/Ni.pbe-spn-rrkjus_psl.1.0.0.UPF
MD5 check sum: 8b3fc9aac6dafe35f580d41bb18c3945
Pseudo is Ultrasoft + core correction, Zval = 18.0
Generated using "atomic" code by A. Dal Corso v.6.3
Using radial grid of 1195 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
Ni 18.00 1.00000 Ni( 1.00)
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Ni tau( 2) = ( 0.2500000 0.0000000 0.0000000 )
3 Ni tau( 3) = ( 0.5000000 0.0000000 0.0000000 )
4 Ni tau( 4) = ( 0.7500000 0.0000000 0.0000000 )
5 Ni tau( 5) = ( -0.1250000 0.2165060 0.0000000 )
6 Ni tau( 6) = ( 0.1250000 0.2165060 0.0000000 )
7 Ni tau( 7) = ( 0.3750000 0.2165060 0.0000000 )
8 Ni tau( 8) = ( 0.6250000 0.2165060 0.0000000 )
9 Ni tau( 9) = ( -0.2500000 0.4330130 0.0000000 )
10 Ni tau( 10) = ( 0.0000000 0.4330130 0.0000000 )
11 Ni tau( 11) = ( 0.2500000 0.4330130 0.0000000 )
12 Ni tau( 12) = ( 0.5000000 0.4330130 0.0000000 )
13 Ni tau( 13) = ( -0.3750000 0.6495190 0.0000000 )
14 Ni tau( 14) = ( -0.1250000 0.6495190 0.0000000 )
15 Ni tau( 15) = ( 0.1250000 0.6495190 0.0000000 )
16 Ni tau( 16) = ( 0.3750000 0.6495190 0.0000000 )
17 Ni tau( 17) = ( 0.0000000 0.1443380 0.2041240 )
18 Ni tau( 18) = ( 0.2500000 0.1443380 0.2041240 )
19 Ni tau( 19) = ( 0.5000000 0.1443380 0.2041240 )
20 Ni tau( 20) = ( 0.7500000 0.1443380 0.2041240 )
21 Ni tau( 21) = ( -0.1250000 0.3608440 0.2041240 )
22 Ni tau( 22) = ( 0.1250000 0.3608440 0.2041240 )
23 Ni tau( 23) = ( 0.3750000 0.3608440 0.2041240 )
24 Ni tau( 24) = ( 0.6250000 0.3608440 0.2041240 )
25 Ni tau( 25) = ( -0.2500000 0.5773500 0.2041240 )
26 Ni tau( 26) = ( 0.0000000 0.5773500 0.2041240 )
27 Ni tau( 27) = ( 0.2500000 0.5773500 0.2041240 )
28 Ni tau( 28) = ( 0.5000000 0.5773500 0.2041240 )
29 Ni tau( 29) = ( -0.3750000 0.7938570 0.2041240 )
30 Ni tau( 30) = ( -0.1250000 0.7938570 0.2041240 )
31 Ni tau( 31) = ( 0.1250000 0.7938570 0.2041240 )
32 Ni tau( 32) = ( 0.3750000 0.7938570 0.2041240 )
33 Ni tau( 33) = ( 0.1250000 0.0721690 0.4082485 )
34 Ni tau( 34) = ( 0.3750000 0.0721690 0.4082485 )
35 Ni tau( 35) = ( 0.6250000 0.0721690 0.4082485 )
36 Ni tau( 36) = ( 0.8750000 0.0721690 0.4082485 )
37 Ni tau( 37) = ( 0.0000000 0.2886750 0.4082485 )
38 Ni tau( 38) = ( 0.2500000 0.2886750 0.4082485 )
39 Ni tau( 39) = ( 0.5000000 0.2886750 0.4082485 )
40 Ni tau( 40) = ( 0.7500000 0.2886750 0.4082485 )
41 Ni tau( 41) = ( -0.1250000 0.5051810 0.4082485 )
42 Ni tau( 42) = ( 0.1250000 0.5051810 0.4082485 )
43 Ni tau( 43) = ( 0.3750000 0.5051810 0.4082485 )
44 Ni tau( 44) = ( 0.6250000 0.5051810 0.4082485 )
45 Ni tau( 45) = ( -0.2500000 0.7216880 0.4082485 )
46 Ni tau( 46) = ( 0.0000000 0.7216880 0.4082485 )
47 Ni tau( 47) = ( 0.2500000 0.7216880 0.4082485 )
48 Ni tau( 48) = ( 0.5000000 0.7216880 0.4082485 )
49 Ni tau( 49) = ( 0.0000000 0.0000000 0.6123730 )
50 Ni tau( 50) = ( 0.2500000 0.0000000 0.6123730 )
51 Ni tau( 51) = ( 0.5000000 0.0000000 0.6123730 )
52 Ni tau( 52) = ( 0.7500000 0.0000000 0.6123730 )
53 Ni tau( 53) = ( -0.1250000 0.2165060 0.6123730 )
54 Ni tau( 54) = ( 0.1250000 0.2165060 0.6123730 )
55 Ni tau( 55) = ( 0.3750000 0.2165060 0.6123730 )
56 Ni tau( 56) = ( 0.6250000 0.2165060 0.6123730 )
57 Ni tau( 57) = ( -0.2500000 0.4330130 0.6123730 )
58 Ni tau( 58) = ( 0.0000000 0.4330130 0.6123730 )
59 Ni tau( 59) = ( 0.2500000 0.4330130 0.6123730 )
60 Ni tau( 60) = ( 0.5000000 0.4330130 0.6123730 )
61 Ni tau( 61) = ( -0.3750000 0.6495190 0.6123730 )
62 Ni tau( 62) = ( -0.1250000 0.6495190 0.6123730 )
63 Ni tau( 63) = ( 0.1250000 0.6495190 0.6123730 )
64 Ni tau( 64) = ( 0.3750000 0.6495190 0.6123730 )
65 Ni tau( 65) = ( 0.0000000 0.0000000 -0.6123730 )
66 Ni tau( 66) = ( 0.2500000 0.0000000 -0.6123730 )
67 Ni tau( 67) = ( 0.5000000 0.0000000 -0.6123730 )
68 Ni tau( 68) = ( 0.7500000 0.0000000 -0.6123730 )
69 Ni tau( 69) = ( -0.1250000 0.2165060 -0.6123730 )
70 Ni tau( 70) = ( 0.1250000 0.2165060 -0.6123730 )
71 Ni tau( 71) = ( 0.3750000 0.2165060 -0.6123730 )
72 Ni tau( 72) = ( 0.6250000 0.2165060 -0.6123730 )
73 Ni tau( 73) = ( -0.2500000 0.4330130 -0.6123730 )
74 Ni tau( 74) = ( 0.0000000 0.4330130 -0.6123730 )
75 Ni tau( 75) = ( 0.2500000 0.4330130 -0.6123730 )
76 Ni tau( 76) = ( 0.5000000 0.4330130 -0.6123730 )
77 Ni tau( 77) = ( -0.3750000 0.6495190 -0.6123730 )
78 Ni tau( 78) = ( -0.1250000 0.6495190 -0.6123730 )
79 Ni tau( 79) = ( 0.1250000 0.6495190 -0.6123730 )
80 Ni tau( 80) = ( 0.3750000 0.6495190 -0.6123730 )
81 Ni tau( 81) = ( 0.0000000 0.1443380 -0.4082485 )
82 Ni tau( 82) = ( 0.2500000 0.1443380 -0.4082485 )
83 Ni tau( 83) = ( 0.5000000 0.1443380 -0.4082485 )
84 Ni tau( 84) = ( 0.7500000 0.1443380 -0.4082485 )
85 Ni tau( 85) = ( -0.1250000 0.3608440 -0.4082485 )
86 Ni tau( 86) = ( 0.1250000 0.3608440 -0.4082485 )
87 Ni tau( 87) = ( 0.3750000 0.3608440 -0.4082485 )
88 Ni tau( 88) = ( 0.6250000 0.3608440 -0.4082485 )
89 Ni tau( 89) = ( -0.2500000 0.5773500 -0.4082485 )
90 Ni tau( 90) = ( 0.0000000 0.5773500 -0.4082485 )
91 Ni tau( 91) = ( 0.2500000 0.5773500 -0.4082485 )
92 Ni tau( 92) = ( 0.5000000 0.5773500 -0.4082485 )
93 Ni tau( 93) = ( -0.3750000 0.7938570 -0.4082485 )
94 Ni tau( 94) = ( -0.1250000 0.7938570 -0.4082485 )
95 Ni tau( 95) = ( 0.1250000 0.7938570 -0.4082485 )
96 Ni tau( 96) = ( 0.3750000 0.7938570 -0.4082485 )
97 Ni tau( 97) = ( 0.1250000 0.0721690 -0.2041240 )
98 Ni tau( 98) = ( 0.3750000 0.0721690 -0.2041240 )
99 Ni tau( 99) = ( 0.6250000 0.0721690 -0.2041240 )
100 Ni tau( 100) = ( 0.8750000 0.0721690 -0.2041240 )
101 Ni tau( 101) = ( 0.0000000 0.2886750 -0.2041240 )
102 Ni tau( 102) = ( 0.2500000 0.2886750 -0.2041240 )
103 Ni tau( 103) = ( 0.5000000 0.2886750 -0.2041240 )
104 Ni tau( 104) = ( 0.7500000 0.2886750 -0.2041240 )
105 Ni tau( 105) = ( -0.1250000 0.5051810 -0.2041240 )
106 Ni tau( 106) = ( 0.1250000 0.5051810 -0.2041240 )
107 Ni tau( 107) = ( 0.3750000 0.5051810 -0.2041240 )
108 Ni tau( 108) = ( 0.6250000 0.5051810 -0.2041240 )
109 Ni tau( 109) = ( -0.2500000 0.7216880 -0.2041240 )
110 Ni tau( 110) = ( 0.0000000 0.7216880 -0.2041240 )
111 Ni tau( 111) = ( 0.2500000 0.7216880 -0.2041240 )
112 Ni tau( 112) = ( 0.5000000 0.7216880 -0.2041240 )
number of k points= 5 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2222222
k( 2) = ( 0.0000000 0.3849002 0.0000000), wk = 0.4444444
k( 3) = ( 0.3333333 0.1924501 0.0000000), wk = 0.4444444
k( 4) = ( 0.3333333 0.5773503 0.0000000), wk = 0.4444444
k( 5) = ( 0.3333333 -0.1924501 0.0000000), wk = 0.4444444
Dense grid: 2231511 G-vectors FFT dimensions: ( 135, 135, 300)
Smooth grid: 1116537 G-vectors FFT dimensions: ( 108, 108, 240)
More information about the users
mailing list