vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.09.22 23:27:23
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.82 0.32 0.77
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE B 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE B 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 22.11
optimisation between [QCUT,QGAM] = [ 10.17, 20.34] = [ 28.97,115.86] Ry
Optimized for a Real-space Cutoff 1.19 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.171 53.033 0.46E-03 0.34E-03 0.19E-06
0 7 10.171 34.740 0.46E-03 0.33E-03 0.19E-06
1 7 10.171 30.949 0.41E-03 0.76E-03 0.13E-06
1 7 10.171 19.518 0.38E-03 0.69E-03 0.12E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE B 06Sep2000 :
energy of atom 3 EATOM= -71.1703
kinetic energy error for atom= 0.0020 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 5 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.129 0.121 0.522- 36 1.65 53 1.65 54 1.66 39 1.70
2 0.383 0.123 0.258- 83 1.62 45 1.63 37 1.66 59 1.66
3 0.122 0.375 0.575- 55 1.62 39 1.63 44 1.65 79 1.74
4 0.320 0.374 0.215- 43 1.64 37 1.65 111 1.65 40 1.65
5 0.388 0.371 0.626- 42 1.61 38 1.70 41 1.73 44 1.74
6 0.134 0.122 0.311- 47 1.63 49 1.63 45 1.64 46 1.65
7 0.379 0.121 0.469- 91 1.62 53 1.63 48 1.66 69 1.66
8 0.129 0.372 0.362- 52 1.63 88 1.64 49 1.64 66 1.64
9 0.378 0.371 0.415- 52 1.63 50 1.64 48 1.64 51 1.66
10 0.128 0.624 0.521- 58 1.64 73 1.64 72 1.65 55 1.68
11 0.381 0.624 0.258- 64 1.62 102 1.63 56 1.65 40 1.66
12 0.122 0.870 0.573- 36 1.61 58 1.61 98 1.66 63 1.66
13 0.315 0.873 0.217- 62 1.64 56 1.64 112 1.65 59 1.67
14 0.379 0.872 0.625- 61 1.59 60 1.69 63 1.69 57 1.71
15 0.131 0.623 0.310- 66 1.63 68 1.64 65 1.64 64 1.65
16 0.379 0.621 0.468- 110 1.62 72 1.64 67 1.64 50 1.65
17 0.133 0.872 0.364- 107 1.62 71 1.63 68 1.65 47 1.66
18 0.385 0.871 0.415- 71 1.65 67 1.65 69 1.66 70 1.66
19 0.629 0.122 0.521- 76 1.60 74 1.63 91 1.66 90 1.66
20 0.885 0.125 0.258- 46 1.62 82 1.63 75 1.65 96 1.66
21 0.637 0.372 0.576- 42 1.63 81 1.66 76 1.71 92 1.72
22 0.826 0.373 0.214- 80 1.64 113 1.66 75 1.66 77 1.66
23 0.633 0.123 0.310- 84 1.63 86 1.64 83 1.65 82 1.65
24 0.880 0.123 0.468- 54 1.63 90 1.63 106 1.64 85 1.66
25 0.629 0.373 0.362- 89 1.63 103 1.64 51 1.64 86 1.64
26 0.879 0.373 0.414- 88 1.63 85 1.64 89 1.64 87 1.64
27 0.629 0.621 0.521- 92 1.58 95 1.62 109 1.66 110 1.66
28 0.885 0.621 0.257- 65 1.62 101 1.64 77 1.66 93 1.66
29 0.626 0.871 0.571- 74 1.61 95 1.62 100 1.65 61 1.69
30 0.819 0.874 0.218- 93 1.64 99 1.64 114 1.65 96 1.67
31 0.870 0.905 0.624- 97 1.58 94 1.62 100 1.64 98 1.67
32 0.634 0.620 0.309- 105 1.63 103 1.64 102 1.65 101 1.65
33 0.880 0.623 0.468- 73 1.63 109 1.63 104 1.63 87 1.66
34 0.633 0.870 0.361- 70 1.63 108 1.63 105 1.65 84 1.65
35 0.882 0.873 0.414- 107 1.64 108 1.65 104 1.65 106 1.66
36 0.124 0.997 0.549- 12 1.61 1 1.65
37 0.383 0.247 0.230- 4 1.65 2 1.66
38 0.393 0.231 0.646- 135 1.41 5 1.70
39 0.121 0.248 0.550- 3 1.63 1 1.70
40 0.384 0.500 0.230- 4 1.65 11 1.66
41 0.400 0.511 0.648- 134 1.45 5 1.73
42 0.505 0.372 0.597- 5 1.61 21 1.63
43 0.184 0.385 0.233- 117 0.97 4 1.64
44 0.248 0.376 0.602- 3 1.65 5 1.74
45 0.260 0.121 0.285- 2 1.63 6 1.64
46 0.012 0.124 0.282- 20 1.62 6 1.65
47 0.131 0.998 0.337- 6 1.63 17 1.66
48 0.373 0.245 0.441- 9 1.64 7 1.66
49 0.131 0.247 0.336- 6 1.63 8 1.64
50 0.373 0.496 0.441- 9 1.64 16 1.65
51 0.506 0.370 0.389- 25 1.64 9 1.66
52 0.254 0.370 0.388- 8 1.63 9 1.63
53 0.256 0.119 0.497- 7 1.63 1 1.65
54 0.007 0.124 0.493- 24 1.63 1 1.66
55 0.125 0.495 0.548- 3 1.62 10 1.68
56 0.381 0.749 0.231- 13 1.64 11 1.65
57 0.388 0.735 0.649- 134 1.52 14 1.71
58 0.126 0.746 0.548- 12 1.61 10 1.64
59 0.386 0.999 0.230- 2 1.66 13 1.67
60 0.386 0.009 0.647- 135 1.53 14 1.69
61 0.500 0.870 0.600- 14 1.59 29 1.69
62 0.182 0.866 0.238- 118 0.97 13 1.64
63 0.244 0.869 0.602- 12 1.66 14 1.69
64 0.260 0.623 0.286- 11 1.62 15 1.65
65 0.008 0.619 0.283- 28 1.62 15 1.64
66 0.131 0.499 0.337- 15 1.63 8 1.64
67 0.390 0.746 0.442- 16 1.64 18 1.65
68 0.129 0.747 0.337- 15 1.64 17 1.65
69 0.391 0.995 0.442- 18 1.66 7 1.66
70 0.506 0.866 0.385- 34 1.63 18 1.66
71 0.257 0.874 0.390- 17 1.63 18 1.65
72 0.255 0.626 0.495- 16 1.64 10 1.65
73 0.006 0.622 0.493- 33 1.63 10 1.64
74 0.622 0.995 0.546- 29 1.61 19 1.63
75 0.891 0.249 0.230- 20 1.65 22 1.66
76 0.629 0.245 0.546- 19 1.60 21 1.71
77 0.892 0.501 0.227- 28 1.66 22 1.66
78 0.879 0.415 0.661- 129 1.12 116 1.26
79 0.998 0.381 0.608- 116 1.36 3 1.74
80 0.691 0.363 0.234- 119 0.98 22 1.64
81 0.769 0.373 0.598- 116 1.56 21 1.66
82 0.761 0.123 0.284- 20 1.63 23 1.65
83 0.510 0.123 0.282- 2 1.62 23 1.65
84 0.631 0.998 0.335- 23 1.63 34 1.65
85 0.877 0.249 0.442- 26 1.64 24 1.66
86 0.631 0.247 0.336- 23 1.64 25 1.64
87 0.879 0.498 0.441- 26 1.64 33 1.66
88 0.004 0.371 0.389- 26 1.63 8 1.64
89 0.754 0.373 0.388- 25 1.63 26 1.64
90 0.757 0.121 0.495- 24 1.63 19 1.66
91 0.504 0.130 0.494- 7 1.62 19 1.66
92 0.632 0.501 0.546- 27 1.58 21 1.72
93 0.885 0.750 0.232- 30 1.64 28 1.66
94 0.862 0.839 0.669- 31 1.62
95 0.621 0.746 0.546- 27 1.62 29 1.62
96 0.889 0.000 0.230- 20 1.66 30 1.67
97 0.893 0.043 0.631- 131 1.12 31 1.58
98 0.995 0.865 0.600- 12 1.66 31 1.67
99 0.686 0.867 0.239- 120 0.97 30 1.64
100 0.754 0.868 0.596- 31 1.64 29 1.65
101 0.757 0.609 0.281- 28 1.64 32 1.65
102 0.508 0.622 0.282- 11 1.63 32 1.65
103 0.627 0.498 0.336- 25 1.64 32 1.64
104 0.881 0.747 0.441- 33 1.63 35 1.65
105 0.642 0.747 0.333- 32 1.63 34 1.65
106 0.882 1.000 0.441- 24 1.64 35 1.66
107 0.009 0.874 0.390- 17 1.62 35 1.64
108 0.756 0.874 0.388- 34 1.63 35 1.65
109 0.755 0.623 0.494- 33 1.63 27 1.66
110 0.503 0.612 0.494- 16 1.62 27 1.66
111 0.330 0.365 0.164- 121 0.97 4 1.65
112 0.312 0.873 0.166- 122 0.96 13 1.65
113 0.830 0.368 0.163- 123 0.97 22 1.66
114 0.815 0.872 0.166- 124 0.97 30 1.65
115 0.648 0.565 0.694- 132 0.99
116 0.886 0.388 0.624- 78 1.26 79 1.36 81 1.56
117 0.125 0.325 0.226- 43 0.97
118 0.119 0.920 0.228- 62 0.97
119 0.630 0.419 0.226- 80 0.98
120 0.624 0.922 0.230- 99 0.97
121 0.313 0.438 0.149- 111 0.97
122 0.345 0.943 0.152- 112 0.96
123 0.849 0.444 0.150- 113 0.97
124 0.836 0.946 0.153- 114 0.97
125 0.257 0.127 0.622- 135 1.10
126 0.272 0.614 0.678- 134 1.12
127 0.263 0.615 0.621- 134 1.11
128 0.273 0.127 0.678- 135 1.11
129 0.784 0.436 0.669- 78 1.12
130 0.864 0.725 0.664-
131 0.834 0.091 0.654- 97 1.12
132 0.624 0.605 0.720- 115 0.99
133 0.557 0.590 0.671-
134 0.323 0.616 0.648- 127 1.11 126 1.12 41 1.45 57 1.52
135 0.320 0.128 0.648- 125 1.10 128 1.11 38 1.41 60 1.53
LATTYP: Found a simple tetragonal cell.
ALAT = 11.2000000000
C/A-ratio = 2.8928571429
Lattice vectors:
A1 = ( 11.2000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 11.2000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 32.4000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4064.2560
direct lattice vectors reciprocal lattice vectors
11.200000000 0.000000000 0.000000000 0.089285714 0.000000000 0.000000000
0.000000000 11.200000000 0.000000000 0.000000000 0.089285714 0.000000000
0.000000000 0.000000000 32.400000000 0.000000000 0.000000000 0.030864198
length of vectors
11.200000000 11.200000000 32.400000000 0.089285714 0.089285714 0.030864198
position of ions in fractional coordinates (direct lattice)
0.128540360 0.120948170 0.521927840
0.383093110 0.123133900 0.257822570
0.122241590 0.374692940 0.575476580
0.320246520 0.373898100 0.215138190
0.387735370 0.370879490 0.625845620
0.134132060 0.121734600 0.310567620
0.378861660 0.121206900 0.469230200
0.129139840 0.372153050 0.362486110
0.377520810 0.370755730 0.414995100
0.128373730 0.623501980 0.520568500
0.380953040 0.623722100 0.258185730
0.121589650 0.870396790 0.572975490
0.315400250 0.873059290 0.216634850
0.379021340 0.871882930 0.625242210
0.131471170 0.622877920 0.310460660
0.379442820 0.621119710 0.468249100
0.132698950 0.872363010 0.363650870
0.385402420 0.870782980 0.414824000
0.629496240 0.122304670 0.521201600
0.885343710 0.124673860 0.257915010
0.636598110 0.372147190 0.575537060
0.825735610 0.373472220 0.214302640
0.633411020 0.123090670 0.309540330
0.880206610 0.122611120 0.468440480
0.629306860 0.372514270 0.362311580
0.878916470 0.372513100 0.414482590
0.629401010 0.620787150 0.520725150
0.885190370 0.620666910 0.256905680
0.625896300 0.871060060 0.570899120
0.818732440 0.873816440 0.217537270
0.869818400 0.904890340 0.624152720
0.633899170 0.620122830 0.308604180
0.879572860 0.623423920 0.467844010
0.633382510 0.870471190 0.360647060
0.881700800 0.873197190 0.414474450
0.124178230 0.996714190 0.549251520
0.382708250 0.247447650 0.230055940
0.393122800 0.231080940 0.646321510
0.121149270 0.248460190 0.550217300
0.384409050 0.499581530 0.230076190
0.399625780 0.511145040 0.647508280
0.505260820 0.372407410 0.597030330
0.183734200 0.384658700 0.233376350
0.248460430 0.375761920 0.601901630
0.260310470 0.120940450 0.284611830
0.011754860 0.123550250 0.282261290
0.130927520 0.998450650 0.337020420
0.372900780 0.245153230 0.441098850
0.130745040 0.246813140 0.336186570
0.373299860 0.496389380 0.441024520
0.505503830 0.370073530 0.389174470
0.254181910 0.370097320 0.388118780
0.256405030 0.119303090 0.496553890
0.007385360 0.123779270 0.492649950
0.125328850 0.495181930 0.547602420
0.381395240 0.748694730 0.230941790
0.387618930 0.734770790 0.648501010
0.126318020 0.746389030 0.547816790
0.385652280 0.998642040 0.230014490
0.385527470 0.008683070 0.646875770
0.500347370 0.870184670 0.599829640
0.182059100 0.866069810 0.237576620
0.243544640 0.868767660 0.602242960
0.259550530 0.623485120 0.285503780
0.008237540 0.619469510 0.283251960
0.130646650 0.499299030 0.337170560
0.389709430 0.746152590 0.442032850
0.129423430 0.746837040 0.337238750
0.391459550 0.995411430 0.442354400
0.505874310 0.866029860 0.385026170
0.256541260 0.873777310 0.390080990
0.255167130 0.625952800 0.494787680
0.005621470 0.621623730 0.492753740
0.622207450 0.995331910 0.545749590
0.890865880 0.248822170 0.230357070
0.629215180 0.244794780 0.546317700
0.891855580 0.501125790 0.226841200
0.879017150 0.415191480 0.661254210
0.997608590 0.380614790 0.607694890
0.691239110 0.362592940 0.234190740
0.769088830 0.372922270 0.598267720
0.761100430 0.123047910 0.283940400
0.510242880 0.123200530 0.281718390
0.630880330 0.998377200 0.335369650
0.876687810 0.249366590 0.441812260
0.630593760 0.246876300 0.336350250
0.878539310 0.497767750 0.440842760
0.004148770 0.370644940 0.388712000
0.753601490 0.373067850 0.388326340
0.756633790 0.121435700 0.494914750
0.503791170 0.129755060 0.494360310
0.632316550 0.500535040 0.546296640
0.884844480 0.750030230 0.231868130
0.862364600 0.838648540 0.668627790
0.621230600 0.745901410 0.545592140
0.888713390 0.000325420 0.230258540
0.892545070 0.042856420 0.631254990
0.995109390 0.864588430 0.599719230
0.685895950 0.867320040 0.238788190
0.753847300 0.868340460 0.596213580
0.757496150 0.609352530 0.281203120
0.508172980 0.621645060 0.282342290
0.627291740 0.497787410 0.336398620
0.881061440 0.746728370 0.440840600
0.642168660 0.746897160 0.333299950
0.881565910 0.999616490 0.440995030
0.009418600 0.873900260 0.389581520
0.756228950 0.874008070 0.387867410
0.755376200 0.622820340 0.493886920
0.503406460 0.611942960 0.493938930
0.330408750 0.365180560 0.164349080
0.311919700 0.873425480 0.165730260
0.830113640 0.368419980 0.163270070
0.815379960 0.872407550 0.166497770
0.647606510 0.565417660 0.694481350
0.885972410 0.387789350 0.623698560
0.125133380 0.324589150 0.226373090
0.119324860 0.919793280 0.228095900
0.629633040 0.419182390 0.225548650
0.623528330 0.921548920 0.229620690
0.313410210 0.438138710 0.149341870
0.345277550 0.942727600 0.152435750
0.849437950 0.443900430 0.150487630
0.836141870 0.946327830 0.152968420
0.257222070 0.126999800 0.621754580
0.271551270 0.614288650 0.677730600
0.263088010 0.615117360 0.620928050
0.272732410 0.127203110 0.677887150
0.784445910 0.435911050 0.669389690
0.863691590 0.724636920 0.664195710
0.833538930 0.090897330 0.653714950
0.624227060 0.605113010 0.720463260
0.557263790 0.589790350 0.670584690
0.323183910 0.615519620 0.648183220
0.320279610 0.128282530 0.647680700
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.044642857 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.044642857 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.030864198 0.000000000 0.000000000 1.000000000
Length of vectors
0.044642857 0.044642857 0.030864198
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.044643 0.000000 0.000000 1.000000
0.000000 0.044643 0.000000 1.000000
0.044643 0.044643 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 392
number of dos NEDOS = 301 number of ions NIONS = 135
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 501760
max r-space proj IRMAX = 1410 max aug-charges IRDMAX= 4327
dimension x,y,z NGX = 56 NGY = 56 NGZ = 160
dimension x,y,z NGXF= 112 NGYF= 112 NGZF= 320
support grid NGXF= 112 NGYF= 112 NGZF= 320
ions per type = 35 80 1 17 2
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.21 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.42 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.26 18.26 52.84*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.287E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 10.81 1.00 12.01
Ionic Valenz
ZVAL = 4.00 6.00 3.00 1.00 4.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.82 0.32 0.77
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 648.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.64E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 30.11 203.16
Fermi-wavevector in a.u.,A,eV,Ry = 0.887713 1.677535 10.721870 0.788035
Thomas-Fermi vector in A = 2.009048
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 68
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4064.26
direct lattice vectors reciprocal lattice vectors
11.200000000 0.000000000 0.000000000 0.089285714 0.000000000 0.000000000
0.000000000 11.200000000 0.000000000 0.000000000 0.089285714 0.000000000
0.000000000 0.000000000 32.400000000 0.000000000 0.000000000 0.030864198
length of vectors
11.200000000 11.200000000 32.400000000 0.089285714 0.089285714 0.030864198
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.04464286 0.00000000 0.00000000 0.250
0.00000000 0.04464286 0.00000000 0.250
0.04464286 0.04464286 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.12854036 0.12094817 0.52192784
0.38309311 0.12313390 0.25782257
0.12224159 0.37469294 0.57547658
0.32024652 0.37389810 0.21513819
0.38773537 0.37087949 0.62584562
0.13413206 0.12173460 0.31056762
0.37886166 0.12120690 0.46923020
0.12913984 0.37215305 0.36248611
0.37752081 0.37075573 0.41499510
0.12837373 0.62350198 0.52056850
0.38095304 0.62372210 0.25818573
0.12158965 0.87039679 0.57297549
0.31540025 0.87305929 0.21663485
0.37902134 0.87188293 0.62524221
0.13147117 0.62287792 0.31046066
0.37944282 0.62111971 0.46824910
0.13269895 0.87236301 0.36365087
0.38540242 0.87078298 0.41482400
0.62949624 0.12230467 0.52120160
0.88534371 0.12467386 0.25791501
0.63659811 0.37214719 0.57553706
0.82573561 0.37347222 0.21430264
0.63341102 0.12309067 0.30954033
0.88020661 0.12261112 0.46844048
0.62930686 0.37251427 0.36231158
0.87891647 0.37251310 0.41448259
0.62940101 0.62078715 0.52072515
0.88519037 0.62066691 0.25690568
0.62589630 0.87106006 0.57089912
0.81873244 0.87381644 0.21753727
0.86981840 0.90489034 0.62415272
0.63389917 0.62012283 0.30860418
0.87957286 0.62342392 0.46784401
0.63338251 0.87047119 0.36064706
0.88170080 0.87319719 0.41447445
0.12417823 0.99671419 0.54925152
0.38270825 0.24744765 0.23005594
0.39312280 0.23108094 0.64632151
0.12114927 0.24846019 0.55021730
0.38440905 0.49958153 0.23007619
0.39962578 0.51114504 0.64750828
0.50526082 0.37240741 0.59703033
0.18373420 0.38465870 0.23337635
0.24846043 0.37576192 0.60190163
0.26031047 0.12094045 0.28461183
0.01175486 0.12355025 0.28226129
0.13092752 0.99845065 0.33702042
0.37290078 0.24515323 0.44109885
0.13074504 0.24681314 0.33618657
0.37329986 0.49638938 0.44102452
0.50550383 0.37007353 0.38917447
0.25418191 0.37009732 0.38811878
0.25640503 0.11930309 0.49655389
0.00738536 0.12377927 0.49264995
0.12532885 0.49518193 0.54760242
0.38139524 0.74869473 0.23094179
0.38761893 0.73477079 0.64850101
0.12631802 0.74638903 0.54781679
0.38565228 0.99864204 0.23001449
0.38552747 0.00868307 0.64687577
0.50034737 0.87018467 0.59982964
0.18205910 0.86606981 0.23757662
0.24354464 0.86876766 0.60224296
0.25955053 0.62348512 0.28550378
0.00823754 0.61946951 0.28325196
0.13064665 0.49929903 0.33717056
0.38970943 0.74615259 0.44203285
0.12942343 0.74683704 0.33723875
0.39145955 0.99541143 0.44235440
0.50587431 0.86602986 0.38502617
0.25654126 0.87377731 0.39008099
0.25516713 0.62595280 0.49478768
0.00562147 0.62162373 0.49275374
0.62220745 0.99533191 0.54574959
0.89086588 0.24882217 0.23035707
0.62921518 0.24479478 0.54631770
0.89185558 0.50112579 0.22684120
0.87901715 0.41519148 0.66125421
0.99760859 0.38061479 0.60769489
0.69123911 0.36259294 0.23419074
0.76908883 0.37292227 0.59826772
0.76110043 0.12304791 0.28394040
0.51024288 0.12320053 0.28171839
0.63088033 0.99837720 0.33536965
0.87668781 0.24936659 0.44181226
0.63059376 0.24687630 0.33635025
0.87853931 0.49776775 0.44084276
0.00414877 0.37064494 0.38871200
0.75360149 0.37306785 0.38832634
0.75663379 0.12143570 0.49491475
0.50379117 0.12975506 0.49436031
0.63231655 0.50053504 0.54629664
0.88484448 0.75003023 0.23186813
0.86236460 0.83864854 0.66862779
0.62123060 0.74590141 0.54559214
0.88871339 0.00032542 0.23025854
0.89254507 0.04285642 0.63125499
0.99510939 0.86458843 0.59971923
0.68589595 0.86732004 0.23878819
0.75384730 0.86834046 0.59621358
0.75749615 0.60935253 0.28120312
0.50817298 0.62164506 0.28234229
0.62729174 0.49778741 0.33639862
0.88106144 0.74672837 0.44084060
0.64216866 0.74689716 0.33329995
0.88156591 0.99961649 0.44099503
0.00941860 0.87390026 0.38958152
0.75622895 0.87400807 0.38786741
0.75537620 0.62282034 0.49388692
0.50340646 0.61194296 0.49393893
0.33040875 0.36518056 0.16434908
0.31191970 0.87342548 0.16573026
0.83011364 0.36841998 0.16327007
0.81537996 0.87240755 0.16649777
0.64760651 0.56541766 0.69448135
0.88597241 0.38778935 0.62369856
0.12513338 0.32458915 0.22637309
0.11932486 0.91979328 0.22809590
0.62963304 0.41918239 0.22554865
0.62352833 0.92154892 0.22962069
0.31341021 0.43813871 0.14934187
0.34527755 0.94272760 0.15243575
0.84943795 0.44390043 0.15048763
0.83614187 0.94632783 0.15296842
0.25722207 0.12699980 0.62175458
0.27155127 0.61428865 0.67773060
0.26308801 0.61511736 0.62092805
0.27273241 0.12720311 0.67788715
0.78444591 0.43591105 0.66938969
0.86369159 0.72463692 0.66419571
0.83353893 0.09089733 0.65371495
0.62422706 0.60511301 0.72046326
0.55726379 0.58979035 0.67058469
0.32318391 0.61551962 0.64818322
0.32027961 0.12828253 0.64768070
position of ions in cartesian coordinates (Angst):
1.43965203 1.35461950 16.91046202
4.29064283 1.37909968 8.35345127
1.36910581 4.19656093 18.64544119
3.58676102 4.18765872 6.97047736
4.34263614 4.15385029 20.27739809
1.50227907 1.36342752 10.06239089
4.24325059 1.35751728 15.20305848
1.44636621 4.16811416 11.74454996
4.22823307 4.15246418 13.44584124
1.43778578 6.98322218 16.86641940
4.26667405 6.98568752 8.36521765
1.36180408 9.74844405 18.56440588
3.53248280 9.77826405 7.01896914
4.24503901 9.76508882 20.25784760
1.47247710 6.97623270 10.05892538
4.24975958 6.95654075 15.17127084
1.48622824 9.77046571 11.78228819
4.31650710 9.75276938 13.44029760
7.05035789 1.36981230 16.88693184
9.91584955 1.39634723 8.35644632
7.12989883 4.16804853 18.64740074
9.24823883 4.18288886 6.94340554
7.09420342 1.37861550 10.02910669
9.85831403 1.37324454 15.17747155
7.04823683 4.17215982 11.73889519
9.84386446 4.17214672 13.42923592
7.04929131 6.95281608 16.87149486
9.91413214 6.95146939 8.32374403
7.01003856 9.75587267 18.49713149
9.16980333 9.78674413 7.04820755
9.74196608 10.13477181 20.22254813
7.09967070 6.94537570 9.99877543
9.85121603 6.98234790 15.15814592
7.09388411 9.74927733 11.68496474
9.87504896 9.77980853 13.42897218
1.39079618 11.16319893 17.79574925
4.28633240 2.77141368 7.45381246
4.40297536 2.58810653 20.94081692
1.35687182 2.78275413 17.82704052
4.30538136 5.59531314 7.45446856
4.47580874 5.72482445 20.97926827
5.65892118 4.17096299 19.34378269
2.05782304 4.30817744 7.56139374
2.78275682 4.20853350 19.50161281
2.91547726 1.35453304 9.22142329
0.13165443 1.38376280 9.14526580
1.46638822 11.18264728 10.91946161
4.17648874 2.74571618 14.29160274
1.46434445 2.76430717 10.89244487
4.18095843 5.55956106 14.28919445
5.66164290 4.14482354 12.60925283
2.84683739 4.14508998 12.57504847
2.87173634 1.33619461 16.08834604
0.08271603 1.38632782 15.96185838
1.40368312 5.54603762 17.74231841
4.27162669 8.38538098 7.48251400
4.34133202 8.22943285 21.01143272
1.41476182 8.35955714 17.74926400
4.31930554 11.18479085 7.45246948
4.31790766 0.09725038 20.95877495
5.60389054 9.74606830 19.43448034
2.03906192 9.69998187 7.69748249
2.72769997 9.73019779 19.51267190
2.90696594 6.98303334 9.25032247
0.09226045 6.93805851 9.17736350
1.46324248 5.59214914 10.92432614
4.36474562 8.35690901 14.32186434
1.44954242 8.36457485 10.92653550
4.38434696 11.14860802 14.33228256
5.66579227 9.69953443 12.47484791
2.87326211 9.78630587 12.63862408
2.85787186 7.01067136 16.03112083
0.06296046 6.96218578 15.96522118
6.96872344 11.14771739 17.68228672
9.97769786 2.78680830 7.46356907
7.04721002 2.74170154 17.70069348
9.98878250 5.61260885 7.34965488
9.84499208 4.65014458 21.42463640
11.17321621 4.26288565 19.68931444
7.74187803 4.06104093 7.58777998
8.61379490 4.17672942 19.38387413
8.52432482 1.37813659 9.19966896
5.71472026 1.37984594 9.12767584
7.06585970 11.18182464 10.86597666
9.81890347 2.79290581 14.31471722
7.06265011 2.76501456 10.89774810
9.83964027 5.57499880 14.28330542
0.04646622 4.15122333 12.59426880
8.44033669 4.17835992 12.58177342
8.47429845 1.36007984 16.03523790
5.64246110 1.45325667 16.01727404
7.08194536 5.60599245 17.70001114
9.91025818 8.40033858 7.51252741
9.65848352 9.39286365 21.66354040
6.95778272 8.35409579 17.67718534
9.95358997 0.00364470 7.46037670
9.99650478 0.47999190 20.45266168
11.14522517 9.68339042 19.43090305
7.68203464 9.71398445 7.73673736
8.44308976 9.72541315 19.31731999
8.48395688 6.82474834 9.11098109
5.69153738 6.96242467 9.14789020
7.02566749 5.57521899 10.89931529
9.86788813 8.36335774 14.28323544
7.19228899 8.36524819 10.79891838
9.87353819 11.19570469 14.28823897
0.10548832 9.78768291 12.62244125
8.46976424 9.78889038 12.56690408
8.46021344 6.97558781 16.00193621
5.63815235 6.85376115 16.00362133
3.70057800 4.09002227 5.32491019
3.49350064 9.78236538 5.36966042
9.29727277 4.12630378 5.28995027
9.13225555 9.77096456 5.39452775
7.25319291 6.33267779 22.50119574
9.92289099 4.34324072 20.20783334
1.40149386 3.63539848 7.33448812
1.33643843 10.30168474 7.39030716
7.05189005 4.69484277 7.30777626
6.98351730 10.32134790 7.43971036
3.51019435 4.90715355 4.83867659
3.86710856 10.55854912 4.93891830
9.51370504 4.97168482 4.87579921
9.36478894 10.59887170 4.95617681
2.88088718 1.42239776 20.14484839
3.04137422 6.88003288 21.95847144
2.94658571 6.88931443 20.11806882
3.05460299 1.42467483 21.96354366
8.78579419 4.88220376 21.68822596
9.67334581 8.11593350 21.51994100
9.33563602 1.01805010 21.18036438
6.99134307 6.77726571 23.34300962
6.24135445 6.60565192 21.72694396
3.61965979 6.89381974 21.00113633
3.58713163 1.43676434 20.98485468
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 73817
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 73840
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 73840
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 73844
maximum and minimum number of plane-waves per node : 73844 73817
maximum number of plane-waves: 73844
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 52
IXMIN= -18 IYMIN= -18 IZMIN= -52
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 210 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 650582. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 13875. kBytes
fftplans : 35868. kBytes
grid : 100803. kBytes
one-center: 414. kBytes
wavefun : 469622. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ =105
(NGX =112 NGY =112 NGZ =320)
gives a total of 143745 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 648.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
Maximum index for augmentation-charges 1022 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.111
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 3568
total energy-change (2. order) : 0.5487211E+04 (-0.2528903E+05)
number of electron 648.0000000 magnetization
augmentation part 648.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 170714.20807530
-Hartree energ DENC = -203949.27820722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1979.37365423
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = 0.01439833
eigenvalues EBANDS = -2853.62789964
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5487.21059149 eV
energy without entropy = 5487.19619316 energy(sigma->0) = 5487.20579205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4160
total energy-change (2. order) :-0.5665003E+04 (-0.5530046E+04)
number of electron 648.0000000 magnetization
augmentation part 648.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 170714.20807530
-Hartree energ DENC = -203949.27820722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1979.37365423
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = 0.02221291
eigenvalues EBANDS = -8518.63862675
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.79232104 eV
energy without entropy = -177.81453396 energy(sigma->0) = -177.79972535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3608
total energy-change (2. order) :-0.9008924E+03 (-0.8970261E+03)
number of electron 648.0000000 magnetization
augmentation part 648.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 170714.20807530
-Hartree energ DENC = -203949.27820722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1979.37365423
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = 0.02487474
eigenvalues EBANDS = -9419.53373832
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1078.68477077 eV
energy without entropy = -1078.70964552 energy(sigma->0) = -1078.69306235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3656
total energy-change (2. order) :-0.2656643E+02 (-0.2647010E+02)
number of electron 648.0000000 magnetization
augmentation part 648.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 170714.20807530
-Hartree energ DENC = -203949.27820722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1979.37365423
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = 0.02748276
eigenvalues EBANDS = -9446.10277594
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1105.25120039 eV
energy without entropy = -1105.27868315 energy(sigma->0) = -1105.26036131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3824
total energy-change (2. order) :-0.8587584E+00 (-0.8576757E+00)
number of electron 647.9999798 magnetization
augmentation part 60.0393809 magnetization
Broyden mixing:
rms(total) = 0.84962E+01 rms(broyden)= 0.84907E+01
rms(prec ) = 0.86805E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 170714.20807530
-Hartree energ DENC = -203949.27820722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1979.37365423
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = 0.02751946
eigenvalues EBANDS = -9446.96157102
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1106.10995876 eV
energy without entropy = -1106.13747822 energy(sigma->0) = -1106.11913191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3536
total energy-change (2. order) : 0.1278110E+03 (-0.5674675E+02)
number of electron 647.9999821 magnetization
augmentation part 48.8046465 magnetization
Broyden mixing:
rms(total) = 0.38382E+01 rms(broyden)= 0.38357E+01
rms(prec ) = 0.38578E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0957
1.0957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 170714.20807530
-Hartree energ DENC = -205542.93652351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2075.33154961
PAW double counting = 51228.49438522 -50783.34393101
entropy T*S EENTRO = 0.01164695
eigenvalues EBANDS = -7795.14789441
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -978.29891796 eV
energy without entropy = -978.31056491 energy(sigma->0) = -978.30280028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4016
total energy-change (2. order) : 0.1148245E+01 (-0.1637216E+01)
number of electron 647.9999821 magnetization
augmentation part 48.1625997 magnetization
Broyden mixing:
rms(total) = 0.15454E+01 rms(broyden)= 0.15452E+01
rms(prec ) = 0.15630E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2581
1.2581 1.2581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 170714.20807530
-Hartree energ DENC = -205786.95751355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2086.59988334
PAW double counting = 70573.45937972 -70127.85218625
entropy T*S EENTRO = 0.02725715
eigenvalues EBANDS = -7561.71934304
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -977.15067343 eV
energy without entropy = -977.17793059 energy(sigma->0) = -977.15975915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3696
total energy-change (2. order) : 0.6403770E+00 (-0.1405296E+00)
number of electron 647.9999823 magnetization
augmentation part 48.2944825 magnetization
Broyden mixing:
rms(total) = 0.64235E+00 rms(broyden)= 0.64231E+00
rms(prec ) = 0.65353E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5224
1.0772 1.0772 2.4129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 170714.20807530
-Hartree energ DENC = -205931.51731960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2091.85503292
PAW double counting = 80689.75287047 -80244.46726785
entropy T*S EENTRO = 0.01747102
eigenvalues EBANDS = -7421.44293254
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -976.51029639 eV
energy without entropy = -976.52776741 energy(sigma->0) = -976.51612006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) : 0.1372135E+00 (-0.7369785E-01)
number of electron 647.9999821 magnetization
augmentation part 48.2293730 magnetization
Broyden mixing:
rms(total) = 0.11726E+00 rms(broyden)= 0.11719E+00
rms(prec ) = 0.12396E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3901
2.4955 1.1269 1.1269 0.8112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 170714.20807530
-Hartree energ DENC = -206103.01865558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2098.47433570
PAW double counting = 88109.72004747 -87664.99729305
entropy T*S EENTRO = 0.01336196
eigenvalues EBANDS = -7255.85672856
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -976.37308288 eV
energy without entropy = -976.38644484 energy(sigma->0) = -976.37753687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3712
total energy-change (2. order) : 0.2667291E-02 (-0.8206750E-02)
number of electron 647.9999821 magnetization
augmentation part 48.1777764 magnetization
Broyden mixing:
rms(total) = 0.82210E-01 rms(broyden)= 0.82182E-01
rms(prec ) = 0.87025E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3845
2.5210 1.5252 0.9545 0.9545 0.9673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 170714.20807530
-Hartree energ DENC = -206140.00469448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2099.40357923
PAW double counting = 88084.43849915 -87639.72268759
entropy T*S EENTRO = 0.01957848
eigenvalues EBANDS = -7219.79653957
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -976.37041559 eV
energy without entropy = -976.38999407 energy(sigma->0) = -976.37694175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3656
total energy-change (2. order) : 0.2675739E-02 (-0.4016133E-02)
number of electron 647.9999821 magnetization
augmentation part 48.1811445 magnetization
Broyden mixing:
rms(total) = 0.44953E-01 rms(broyden)= 0.44841E-01
rms(prec ) = 0.50013E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3545
2.5128 1.5907 1.0822 1.0822 0.8359 1.0230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 170714.20807530
-Hartree energ DENC = -206168.98183866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2099.73007395
PAW double counting = 87644.35778411 -87199.50365830
entropy T*S EENTRO = 0.03379224
eigenvalues EBANDS = -7191.29574238
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -976.36773985 eV
energy without entropy = -976.40153209 energy(sigma->0) = -976.37900393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4184
total energy-change (2. order) :-0.5539531E-02 (-0.8383801E-02)
number of electron 647.9999822 magnetization
augmentation part 48.1769936 magnetization
Broyden mixing:
rms(total) = 0.94155E-01 rms(broyden)= 0.93755E-01
rms(prec ) = 0.10034E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2528
2.4855 2.1215 1.0334 1.0334 0.8483 0.8483 0.3989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 170714.20807530
-Hartree energ DENC = -206185.57550928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2099.87625351
PAW double counting = 87460.21247655 -87015.31071540
entropy T*S EENTRO = 0.03220875
eigenvalues EBANDS = -7174.89984270
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -976.37327938 eV
energy without entropy = -976.40548813 energy(sigma->0) = -976.38401563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4632
total energy-change (2. order) : 0.4371406E-02 (-0.1517783E-01)
number of electron 647.9999821 magnetization
augmentation part 48.1743509 magnetization
Broyden mixing:
rms(total) = 0.47641E-01 rms(broyden)= 0.46760E-01
rms(prec ) = 0.51860E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2836
2.5315 2.5012 1.0938 1.0938 0.8798 0.9511 0.9511 0.2669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 170714.20807530
-Hartree energ DENC = -206197.37409153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2099.99605047
PAW double counting = 87327.90738936 -86882.98048103
entropy T*S EENTRO = 0.04354193
eigenvalues EBANDS = -7163.25316636
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -976.36890798 eV
energy without entropy = -976.41244990 energy(sigma->0) = -976.38342195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4280
total energy-change (2. order) : 0.4612336E-02 (-0.2996691E-03)
number of electron 647.9999821 magnetization
augmentation part 48.1785041 magnetization
Broyden mixing:
rms(total) = 0.41556E-01 rms(broyden)= 0.41396E-01
rms(prec ) = 0.49632E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1416
2.5372 2.4953 1.0936 1.0936 0.8800 0.9510 0.9510 0.2671 0.0055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 170714.20807530
-Hartree energ DENC = -206218.31475630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2100.10478654
PAW double counting = 87233.34451770 -86788.35785867
entropy T*S EENTRO = 0.06993250
eigenvalues EBANDS = -7142.50276660
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -976.36429564 eV
energy without entropy = -976.43422815 energy(sigma->0) = -976.38760648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3584
total energy-change (2. order) :-0.1057017E-02 (-0.1708613E-03)
number of electron 647.9999821 magnetization
augmentation part 48.1793899 magnetization
Broyden mixing:
rms(total) = 0.36219E-01 rms(broyden)= 0.36217E-01
rms(prec ) = 0.43095E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0868
2.5074 2.5074 1.0779 1.0779 0.9698 0.9698 0.7834 0.4549 0.2945 0.2246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 170714.20807530
-Hartree energ DENC = -206216.89278342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2100.10239807
PAW double counting = 87233.43317612 -86788.44706835
entropy T*S EENTRO = 0.06199099
eigenvalues EBANDS = -7143.91491525
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -976.36535266 eV
energy without entropy = -976.42734365 energy(sigma->0) = -976.38601632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) :-0.8366910E-03 (-0.7097813E-04)
number of electron 647.9999821 magnetization
augmentation part 48.1772777 magnetization
Broyden mixing:
rms(total) = 0.30232E-01 rms(broyden)= 0.30219E-01
rms(prec ) = 0.36636E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1974
2.7576 2.5106 1.5304 1.0910 0.9828 0.9035 0.9035 0.8963 0.8963 0.4168
0.2820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 170714.20807530
-Hartree energ DENC = -206219.06168808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2100.11983746
PAW double counting = 87241.18653077 -86796.20133135
entropy T*S EENTRO = 0.05812565
eigenvalues EBANDS = -7141.75951299
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -976.36618935 eV
energy without entropy = -976.42431500 energy(sigma->0) = -976.38556457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4640
total energy-change (2. order) :-0.6052710E-02 (-0.5879418E-03)
number of electron 647.9999821 magnetization
augmentation part 48.1744337 magnetization
Broyden mixing:
rms(total) = 0.29164E-01 rms(broyden)= 0.28920E-01
rms(prec ) = 0.32146E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2194
2.9318 2.5458 1.6975 1.0063 1.0063 1.0247 1.0247 0.9385 0.8710 0.8710
0.4331 0.2817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 170714.20807530
-Hartree energ DENC = -206232.81392591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2100.18808757
PAW double counting = 87251.07744431 -86806.06273132
entropy T*S EENTRO = 0.04121712
eigenvalues EBANDS = -7128.09418301
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -976.37224206 eV
energy without entropy = -976.41345918 energy(sigma->0) = -976.38598110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------