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 23:27:22
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 0.122 0.129 0.525- 39 1.66 53 1.66 36 1.70 54 1.71
2 0.381 0.124 0.258- 83 1.64 45 1.64 37 1.65 59 1.66
3 0.121 0.371 0.577- 39 1.53 44 1.54 55 1.58 79 1.88
4 0.317 0.374 0.215- 43 1.62 111 1.64 40 1.64 37 1.65
5 0.370 0.375 0.621- 42 1.60 44 1.64 38 1.80 41 1.80
6 0.131 0.124 0.312- 49 1.62 47 1.63 46 1.66 45 1.67
7 0.371 0.125 0.470- 91 1.63 69 1.66 53 1.66 48 1.68
8 0.125 0.374 0.363- 52 1.60 49 1.63 66 1.63 88 1.63
9 0.370 0.372 0.414- 52 1.61 50 1.64 48 1.64 51 1.66
10 0.118 0.615 0.526- 72 1.69 55 1.69 58 1.70 73 1.71
11 0.379 0.625 0.258- 64 1.64 102 1.64 56 1.66 40 1.67
12 0.124 0.871 0.575- 58 1.59 36 1.60 63 1.63 98 1.71
13 0.313 0.873 0.217- 62 1.62 56 1.64 112 1.64 59 1.66
14 0.378 0.873 0.624- 61 1.54 63 1.64 60 1.76 57 1.77
15 0.129 0.626 0.313- 66 1.62 68 1.63 65 1.66 64 1.67
16 0.373 0.618 0.471- 110 1.66 72 1.67 67 1.68 50 1.69
17 0.128 0.876 0.365- 107 1.61 71 1.63 68 1.64 47 1.65
18 0.380 0.873 0.417- 69 1.65 71 1.65 70 1.66 67 1.68
19 0.620 0.127 0.522- 74 1.58 76 1.62 91 1.64 90 1.68
20 0.884 0.126 0.257- 46 1.64 82 1.64 75 1.65 96 1.66
21 0.620 0.373 0.577- 42 1.57 76 1.68 92 1.69 81 1.69
22 0.822 0.376 0.215- 80 1.63 113 1.64 77 1.64 75 1.65
23 0.632 0.126 0.311- 86 1.63 84 1.63 83 1.66 82 1.67
24 0.873 0.123 0.468- 106 1.63 90 1.65 54 1.65 85 1.66
25 0.623 0.373 0.364- 89 1.62 51 1.62 103 1.63 86 1.63
26 0.875 0.374 0.414- 88 1.63 89 1.64 87 1.64 85 1.65
27 0.623 0.619 0.524- 92 1.58 95 1.58 110 1.67 109 1.67
28 0.881 0.624 0.258- 65 1.64 101 1.64 93 1.66 77 1.66
29 0.616 0.875 0.569- 74 1.66 95 1.66 61 1.68 100 1.72
30 0.816 0.875 0.218- 99 1.62 93 1.63 114 1.64 96 1.66
31 0.867 0.900 0.625- 94 1.50 97 1.64 98 1.67 100 1.69
32 0.629 0.622 0.312- 103 1.63 105 1.64 102 1.66 101 1.66
33 0.871 0.624 0.468- 104 1.64 73 1.65 109 1.65 87 1.66
34 0.627 0.875 0.362- 108 1.62 105 1.63 84 1.63 70 1.63
35 0.875 0.874 0.415- 107 1.64 108 1.65 104 1.66 106 1.66
36 0.119 0.996 0.551- 12 1.60 1 1.70
37 0.379 0.248 0.230- 4 1.65 2 1.65
38 0.398 0.237 0.647- 135 1.57 5 1.80
39 0.117 0.253 0.553- 3 1.53 1 1.66
40 0.381 0.499 0.231- 4 1.64 11 1.67
41 0.400 0.511 0.649- 134 1.58 5 1.80
42 0.487 0.372 0.593- 21 1.57 5 1.60
43 0.182 0.385 0.233- 117 0.97 4 1.62
44 0.229 0.377 0.606- 3 1.54 5 1.64
45 0.260 0.120 0.286- 2 1.64 6 1.67
46 0.013 0.128 0.281- 20 1.64 6 1.66
47 0.122 0.999 0.337- 6 1.63 17 1.65
48 0.358 0.251 0.442- 9 1.64 7 1.68
49 0.126 0.250 0.336- 6 1.62 8 1.63
50 0.360 0.499 0.439- 9 1.64 16 1.69
51 0.502 0.370 0.391- 25 1.62 9 1.66
52 0.248 0.372 0.388- 8 1.60 9 1.61
53 0.249 0.123 0.499- 1 1.66 7 1.66
54 0.001 0.124 0.493- 24 1.65 1 1.71
55 0.091 0.497 0.557- 3 1.58 10 1.69
56 0.380 0.750 0.231- 13 1.64 11 1.66
57 0.385 0.733 0.648- 134 1.39 14 1.77
58 0.121 0.752 0.548- 12 1.59 10 1.70
59 0.384 0.998 0.230- 13 1.66 2 1.66
60 0.383 0.017 0.646- 135 1.40 14 1.76
61 0.499 0.874 0.602- 14 1.54 29 1.68
62 0.182 0.866 0.237- 118 0.98 13 1.62
63 0.244 0.869 0.603- 12 1.63 14 1.64
64 0.258 0.628 0.287- 11 1.64 15 1.67
65 0.007 0.623 0.284- 28 1.64 15 1.66
66 0.126 0.501 0.338- 15 1.62 8 1.63
67 0.385 0.750 0.447- 18 1.68 16 1.68
68 0.126 0.750 0.339- 15 1.63 17 1.64
69 0.377 0.994 0.446- 18 1.65 7 1.66
70 0.501 0.877 0.388- 34 1.63 18 1.66
71 0.252 0.878 0.392- 17 1.63 18 1.65
72 0.250 0.611 0.500- 16 1.67 10 1.69
73 1.000 0.624 0.492- 33 1.65 10 1.71
74 0.606 0.997 0.541- 19 1.58 29 1.66
75 0.887 0.252 0.231- 22 1.65 20 1.65
76 0.623 0.256 0.545- 19 1.62 21 1.68
77 0.885 0.502 0.229- 22 1.64 28 1.66
78 0.909 0.362 0.670- 129 1.17 116 1.39
79 0.981 0.359 0.608- 116 1.34 3 1.88
80 0.688 0.364 0.234- 119 0.98 22 1.63
81 0.718 0.377 0.617- 21 1.69 116 1.83
82 0.760 0.125 0.285- 20 1.64 23 1.67
83 0.511 0.126 0.281- 2 1.64 23 1.66
84 0.627 0.998 0.335- 34 1.63 23 1.63
85 0.874 0.251 0.442- 26 1.65 24 1.66
86 0.627 0.250 0.337- 23 1.63 25 1.63
87 0.874 0.497 0.441- 26 1.64 33 1.66
88 0.001 0.372 0.389- 26 1.63 8 1.63
89 0.747 0.374 0.389- 25 1.62 26 1.64
90 0.747 0.123 0.495- 24 1.65 19 1.68
91 0.498 0.134 0.494- 7 1.63 19 1.64
92 0.637 0.499 0.549- 27 1.58 21 1.69
93 0.882 0.752 0.233- 30 1.63 28 1.66
94 0.882 0.814 0.661- 31 1.50
95 0.610 0.748 0.543- 27 1.58 29 1.66
96 0.886 0.000 0.230- 20 1.66 30 1.66
97 0.900 0.040 0.633- 131 1.23 31 1.64
98 0.988 0.864 0.598- 31 1.67 12 1.71
99 0.685 0.868 0.239- 120 0.97 30 1.62
100 0.757 0.887 0.590- 31 1.69 29 1.72
101 0.756 0.617 0.285- 28 1.64 32 1.66
102 0.508 0.622 0.282- 11 1.64 32 1.66
103 0.622 0.498 0.338- 25 1.63 32 1.63
104 0.874 0.749 0.441- 33 1.64 35 1.66
105 0.628 0.750 0.336- 34 1.63 32 1.64
106 0.875 0.999 0.442- 24 1.63 35 1.66
107 0.007 0.877 0.392- 17 1.61 35 1.64
108 0.750 0.876 0.388- 34 1.62 35 1.65
109 0.746 0.622 0.495- 33 1.65 27 1.67
110 0.497 0.596 0.498- 16 1.66 27 1.67
111 0.330 0.367 0.165- 121 0.96 4 1.64
112 0.313 0.873 0.166- 122 0.95 13 1.64
113 0.832 0.372 0.165- 123 0.95 22 1.64
114 0.815 0.873 0.167- 124 0.96 30 1.64
115 0.746 0.704 0.644-
116 0.878 0.372 0.629- 133 1.11 79 1.34 78 1.39 81 1.83
117 0.123 0.325 0.226- 43 0.97
118 0.118 0.919 0.228- 62 0.98
119 0.626 0.419 0.226- 80 0.98
120 0.622 0.922 0.229- 99 0.97
121 0.314 0.438 0.150- 111 0.96
122 0.344 0.942 0.152- 112 0.95
123 0.848 0.446 0.152- 113 0.95
124 0.836 0.946 0.153- 114 0.96
125 0.248 0.134 0.623- 135 1.14
126 0.275 0.616 0.680- 134 1.13
127 0.257 0.617 0.621- 134 1.14
128 0.278 0.132 0.681- 135 1.13
129 0.832 0.389 0.692- 78 1.17
130 0.990 0.699 0.661-
131 0.863 0.104 0.661- 97 1.23
132 0.673 0.616 0.649-
133 0.801 0.421 0.642- 116 1.11
134 0.319 0.627 0.649- 126 1.13 127 1.14 57 1.39 41 1.58
135 0.317 0.123 0.649- 128 1.13 125 1.14 60 1.40 38 1.57
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)
0.122055870 0.128806790 0.525407250
0.381352280 0.123525680 0.257571740
0.120913730 0.370964020 0.576639320
0.317198710 0.374415370 0.215392160
0.369537920 0.375070450 0.620950780
0.131210430 0.123987340 0.311896870
0.370706010 0.125127770 0.469722230
0.124897730 0.373929110 0.362563600
0.370005060 0.372443500 0.414345220
0.117909500 0.614719240 0.525562710
0.378610000 0.624857840 0.258492920
0.124433660 0.871113650 0.574540200
0.313442890 0.873421660 0.216851320
0.377595550 0.873399060 0.623816870
0.129453250 0.625672970 0.313090760
0.372640680 0.617743940 0.470922160
0.127954600 0.875910740 0.365283160
0.379593370 0.872949720 0.416998810
0.619801760 0.126773840 0.522153410
0.883534200 0.126172540 0.257434500
0.620077290 0.372723720 0.577147220
0.821725730 0.375743470 0.215373030
0.631652140 0.125540520 0.310926440
0.872592300 0.123367080 0.468477710
0.623030780 0.373357270 0.363509770
0.874842930 0.373700400 0.413920010
0.623143990 0.618596120 0.523904740
0.881223830 0.624308470 0.258412680
0.615831050 0.874914950 0.569467650
0.816133450 0.874801860 0.217844300
0.867283930 0.899568960 0.625236640
0.629277880 0.622020300 0.311570770
0.871067420 0.624176620 0.467947700
0.626535780 0.874623200 0.361984190
0.875412810 0.874348820 0.414533420
0.119096020 0.996428740 0.550761980
0.379394710 0.248248730 0.230291020
0.398268780 0.236594350 0.647260570
0.116785190 0.253355490 0.552847240
0.380826970 0.498868400 0.230969850
0.400251330 0.510717600 0.648800640
0.487311350 0.372185050 0.592774040
0.182240070 0.384547080 0.233241130
0.229465960 0.377412950 0.605722060
0.260105640 0.119895560 0.286021880
0.013389720 0.127601290 0.280644750
0.121663130 0.998681800 0.337081390
0.358199010 0.251487260 0.442334550
0.126356820 0.250147670 0.336255950
0.360213310 0.498983500 0.439279760
0.501795520 0.369778530 0.390952330
0.248218710 0.371725670 0.387667960
0.249379190 0.122790790 0.499296660
0.000766440 0.123725560 0.493460650
0.090704170 0.496549680 0.556782830
0.379653270 0.749815920 0.231190510
0.385025880 0.732565880 0.648285120
0.121375670 0.752034630 0.547992010
0.383787470 0.997965800 0.230321070
0.383278210 0.017441840 0.645513030
0.499007230 0.873847080 0.601754540
0.182083350 0.866191560 0.237403050
0.244296870 0.869271800 0.602896330
0.258359830 0.627806010 0.287294900
0.007125310 0.623216640 0.283983860
0.126392100 0.501026200 0.338140070
0.384609350 0.750408300 0.446804870
0.125723000 0.750409070 0.339144210
0.377202830 0.993503920 0.446260320
0.501330990 0.877383150 0.387661990
0.251566830 0.877730840 0.391741270
0.250050710 0.610767720 0.500384760
0.999994540 0.624077190 0.492327960
0.605614050 0.997071680 0.540663930
0.887164310 0.251766190 0.230582360
0.622850940 0.256113500 0.544685590
0.885043690 0.502055710 0.229215200
0.909024410 0.361572900 0.669750710
0.981254920 0.358571470 0.608428530
0.687544370 0.363685820 0.234466640
0.718294910 0.377279410 0.616850840
0.760443600 0.124961920 0.284882630
0.510723970 0.125515650 0.281066100
0.627417410 0.997692670 0.335113950
0.873513320 0.251457180 0.442431540
0.626790100 0.249845330 0.336960050
0.873916500 0.496857220 0.441439440
0.001133880 0.371786580 0.389112800
0.747330360 0.373777240 0.388902990
0.746519170 0.122665100 0.494652830
0.498445860 0.133919300 0.493865170
0.637235080 0.499445980 0.549273990
0.882418040 0.751910420 0.232557950
0.881967460 0.814344020 0.660770110
0.610151680 0.748359500 0.542765200
0.886339500 0.000180650 0.230496150
0.900258300 0.040288290 0.633094200
0.988217980 0.863887760 0.597986120
0.684710910 0.868377940 0.238810270
0.756630430 0.887358420 0.590131300
0.755982480 0.617402950 0.284764420
0.507636660 0.622291850 0.282491840
0.622240170 0.497563970 0.337579940
0.873527720 0.748508200 0.441490260
0.627868530 0.749729630 0.336358390
0.874644590 0.998760750 0.442325030
0.007042020 0.877105920 0.392219300
0.749747200 0.875693340 0.388007330
0.746111230 0.622380180 0.494956830
0.497265150 0.595896700 0.497629890
0.330375770 0.366701630 0.164951360
0.312828200 0.873376360 0.166157390
0.831597960 0.371711640 0.164868090
0.815443210 0.872940220 0.167115520
0.746075860 0.704111320 0.644257270
0.878027170 0.372423630 0.628502830
0.123100940 0.324639730 0.225980300
0.118373440 0.918915540 0.227915550
0.625533420 0.419291070 0.225692330
0.622110670 0.922105470 0.229458650
0.313710170 0.437857090 0.149602940
0.344303110 0.941610700 0.152462510
0.848433710 0.445550040 0.151593260
0.835525690 0.945615240 0.153294840
0.247688950 0.133866720 0.623017360
0.274934190 0.616252430 0.679762790
0.256756130 0.617089120 0.621108620
0.278162200 0.132013940 0.680656880
0.832028030 0.389352340 0.692409480
0.990142860 0.698744770 0.660760490
0.862775140 0.104282240 0.660925190
0.673075510 0.615598030 0.648855530
0.801440630 0.420690830 0.642316190
0.319425780 0.626883460 0.648752840
0.316583830 0.123199970 0.648612010
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)
0.12205587 0.12880679 0.52540725
0.38135228 0.12352568 0.25757174
0.12091373 0.37096402 0.57663932
0.31719871 0.37441537 0.21539216
0.36953792 0.37507045 0.62095078
0.13121043 0.12398734 0.31189687
0.37070601 0.12512777 0.46972223
0.12489773 0.37392911 0.36256360
0.37000506 0.37244350 0.41434522
0.11790950 0.61471924 0.52556271
0.37861000 0.62485784 0.25849292
0.12443366 0.87111365 0.57454020
0.31344289 0.87342166 0.21685132
0.37759555 0.87339906 0.62381687
0.12945325 0.62567297 0.31309076
0.37264068 0.61774394 0.47092216
0.12795460 0.87591074 0.36528316
0.37959337 0.87294972 0.41699881
0.61980176 0.12677384 0.52215341
0.88353420 0.12617254 0.25743450
0.62007729 0.37272372 0.57714722
0.82172573 0.37574347 0.21537303
0.63165214 0.12554052 0.31092644
0.87259230 0.12336708 0.46847771
0.62303078 0.37335727 0.36350977
0.87484293 0.37370040 0.41392001
0.62314399 0.61859612 0.52390474
0.88122383 0.62430847 0.25841268
0.61583105 0.87491495 0.56946765
0.81613345 0.87480186 0.21784430
0.86728393 0.89956896 0.62523664
0.62927788 0.62202030 0.31157077
0.87106742 0.62417662 0.46794770
0.62653578 0.87462320 0.36198419
0.87541281 0.87434882 0.41453342
0.11909602 0.99642874 0.55076198
0.37939471 0.24824873 0.23029102
0.39826878 0.23659435 0.64726057
0.11678519 0.25335549 0.55284724
0.38082697 0.49886840 0.23096985
0.40025133 0.51071760 0.64880064
0.48731135 0.37218505 0.59277404
0.18224007 0.38454708 0.23324113
0.22946596 0.37741295 0.60572206
0.26010564 0.11989556 0.28602188
0.01338972 0.12760129 0.28064475
0.12166313 0.99868180 0.33708139
0.35819901 0.25148726 0.44233455
0.12635682 0.25014767 0.33625595
0.36021331 0.49898350 0.43927976
0.50179552 0.36977853 0.39095233
0.24821871 0.37172567 0.38766796
0.24937919 0.12279079 0.49929666
0.00076644 0.12372556 0.49346065
0.09070417 0.49654968 0.55678283
0.37965327 0.74981592 0.23119051
0.38502588 0.73256588 0.64828512
0.12137567 0.75203463 0.54799201
0.38378747 0.99796580 0.23032107
0.38327821 0.01744184 0.64551303
0.49900723 0.87384708 0.60175454
0.18208335 0.86619156 0.23740305
0.24429687 0.86927180 0.60289633
0.25835983 0.62780601 0.28729490
0.00712531 0.62321664 0.28398386
0.12639210 0.50102620 0.33814007
0.38460935 0.75040830 0.44680487
0.12572300 0.75040907 0.33914421
0.37720283 0.99350392 0.44626032
0.50133099 0.87738315 0.38766199
0.25156683 0.87773084 0.39174127
0.25005071 0.61076772 0.50038476
0.99999454 0.62407719 0.49232796
0.60561405 0.99707168 0.54066393
0.88716431 0.25176619 0.23058236
0.62285094 0.25611350 0.54468559
0.88504369 0.50205571 0.22921520
0.90902441 0.36157290 0.66975071
0.98125492 0.35857147 0.60842853
0.68754437 0.36368582 0.23446664
0.71829491 0.37727941 0.61685084
0.76044360 0.12496192 0.28488263
0.51072397 0.12551565 0.28106610
0.62741741 0.99769267 0.33511395
0.87351332 0.25145718 0.44243154
0.62679010 0.24984533 0.33696005
0.87391650 0.49685722 0.44143944
0.00113388 0.37178658 0.38911280
0.74733036 0.37377724 0.38890299
0.74651917 0.12266510 0.49465283
0.49844586 0.13391930 0.49386517
0.63723508 0.49944598 0.54927399
0.88241804 0.75191042 0.23255795
0.88196746 0.81434402 0.66077011
0.61015168 0.74835950 0.54276520
0.88633950 0.00018065 0.23049615
0.90025830 0.04028829 0.63309420
0.98821798 0.86388776 0.59798612
0.68471091 0.86837794 0.23881027
0.75663043 0.88735842 0.59013130
0.75598248 0.61740295 0.28476442
0.50763666 0.62229185 0.28249184
0.62224017 0.49756397 0.33757994
0.87352772 0.74850820 0.44149026
0.62786853 0.74972963 0.33635839
0.87464459 0.99876075 0.44232503
0.00704202 0.87710592 0.39221930
0.74974720 0.87569334 0.38800733
0.74611123 0.62238018 0.49495683
0.49726515 0.59589670 0.49762989
0.33037577 0.36670163 0.16495136
0.31282820 0.87337636 0.16615739
0.83159796 0.37171164 0.16486809
0.81544321 0.87294022 0.16711552
0.74607586 0.70411132 0.64425727
0.87802717 0.37242363 0.62850283
0.12310094 0.32463973 0.22598030
0.11837344 0.91891554 0.22791555
0.62553342 0.41929107 0.22569233
0.62211067 0.92210547 0.22945865
0.31371017 0.43785709 0.14960294
0.34430311 0.94161070 0.15246251
0.84843371 0.44555004 0.15159326
0.83552569 0.94561524 0.15329484
0.24768895 0.13386672 0.62301736
0.27493419 0.61625243 0.67976279
0.25675613 0.61708912 0.62110862
0.27816220 0.13201394 0.68065688
0.83202803 0.38935234 0.69240948
0.99014286 0.69874477 0.66076049
0.86277514 0.10428224 0.66092519
0.67307551 0.61559803 0.64885553
0.80144063 0.42069083 0.64231619
0.31942578 0.62688346 0.64875284
0.31658383 0.12319997 0.64861201
position of ions in cartesian coordinates (Angst):
1.36702574 1.44263605 17.02319490
4.27114554 1.38348762 8.34532438
1.35423378 4.15479702 18.68311397
3.55262555 4.19345214 6.97870598
4.13882470 4.20078904 20.11880527
1.46955682 1.38865821 10.10545859
4.15190731 1.40143102 15.21900025
1.39885458 4.18800603 11.74706064
4.14405667 4.17136720 13.42478513
1.32058640 6.88485549 17.02823180
4.24043200 6.99840781 8.37517061
1.39365699 9.75647288 18.61510248
3.51056037 9.78232259 7.02598277
4.22907016 9.78206947 20.21166659
1.44987640 7.00753726 10.14414062
4.17357562 6.91873213 15.25787798
1.43309152 9.81020029 11.83517438
4.25144574 9.77703686 13.51076144
6.94177971 1.41986701 16.91777048
9.89558304 1.41313245 8.34087780
6.94486565 4.17450566 18.69956993
9.20332818 4.20832686 6.97808617
7.07450397 1.40605382 10.07401666
9.77303376 1.38171130 15.17867780
6.97794474 4.18160142 11.77771655
9.79824082 4.18544448 13.41100832
6.97921269 6.92827654 16.97451358
9.86970690 6.99225486 8.37257083
6.89730776 9.79904744 18.45075186
9.14069464 9.79778083 7.05815532
9.71358002 10.07517235 20.25766714
7.04791226 6.96662736 10.09489295
9.75595510 6.99077814 15.16150548
7.01720074 9.79577984 11.72828776
9.80462347 9.79270678 13.43088281
1.33387542 11.16000189 17.84468815
4.24922075 2.78038578 7.46142905
4.46061034 2.64985672 20.97124247
1.30799413 2.83758149 17.91225058
4.26526206 5.58732608 7.48342314
4.48281490 5.72003712 21.02114074
5.45788712 4.16847256 19.20587890
2.04108878 4.30692730 7.55701261
2.57001875 4.22702504 19.62539474
2.91318317 1.34283027 9.26710891
0.14996486 1.42913445 9.09288990
1.36262706 11.18523616 10.92143704
4.01182891 2.81665731 14.33163942
1.41519638 2.80165390 10.89469278
4.03438907 5.58861520 14.23266422
5.62010982 4.14151954 12.66685549
2.78004955 4.16332750 12.56044190
2.79304693 1.37525685 16.17721178
0.00858413 1.38572627 15.98812506
1.01588670 5.56135642 18.03976369
4.25211662 8.39793830 7.49057252
4.31228986 8.20473786 21.00443789
1.35940750 8.42278786 17.75494112
4.29841966 11.17721696 7.46240267
4.29271595 0.19534861 20.91462217
5.58888098 9.78708730 19.49684710
2.03933352 9.70134547 7.69185882
2.73612494 9.73584416 19.53384109
2.89363010 7.03142731 9.30835476
0.07980347 6.98002637 9.20107706
1.41559152 5.61149344 10.95573827
4.30762472 8.40457296 14.47647779
1.40809760 8.40458158 10.98827240
4.22467170 11.12724390 14.45883437
5.61490709 9.82669128 12.56024848
2.81754850 9.83058541 12.69241715
2.80056795 6.84059846 16.21246622
11.19993885 6.98966453 15.95142590
6.78287736 11.16720282 17.51751133
9.93624027 2.81978133 7.47086846
6.97593053 2.86847120 17.64781312
9.91248933 5.62302395 7.42657248
10.18107339 4.04961648 21.69992300
10.99005510 4.01600046 19.71308437
7.70049694 4.07328118 7.59671914
8.04490299 4.22552939 19.98596722
8.51696832 1.39957350 9.23019721
5.72010846 1.40577528 9.10654164
7.02707499 11.17415790 10.85769198
9.78334918 2.81632042 14.33478190
7.02004912 2.79826770 10.91750562
9.78786480 5.56480086 14.30263786
0.01269946 4.16400970 12.60725472
8.37010003 4.18630509 12.60045688
8.36101470 1.37384912 16.02675169
5.58259363 1.49989616 16.00123151
7.13703290 5.59379498 17.79647728
9.88308205 8.42139670 7.53487758
9.87803555 9.12065302 21.40895156
6.83369882 8.38162640 17.58559248
9.92700240 0.00202328 7.46807526
10.08289296 0.45122885 20.51225208
11.06804138 9.67554291 19.37475029
7.66876219 9.72583293 7.73745275
8.47426082 9.93841430 19.12025412
8.46700378 6.91491304 9.22636721
5.68553059 6.96966872 9.15273562
6.96908990 5.57271646 10.93759006
9.78351046 8.38329184 14.30428442
7.03212754 8.39697186 10.89801184
9.79601941 11.18612040 14.33133097
0.07887062 9.82358630 12.70790532
8.39716864 9.80776541 12.57143749
8.35644578 6.97065802 16.03660129
5.56936968 6.67404304 16.12320844
3.70020862 4.10705826 5.34442406
3.50367584 9.78181523 5.38349944
9.31389715 4.16317037 5.34172612
9.13296395 9.77693046 5.41454285
8.35604963 7.88604678 20.87393555
9.83390430 4.17114466 20.36349169
1.37873053 3.63596498 7.32176172
1.32578253 10.29185405 7.38446382
7.00597430 4.69605998 7.31243149
6.96763950 10.32758126 7.43446026
3.51355390 4.90399941 4.84713526
3.85619483 10.54603984 4.93978532
9.50245755 4.99016045 4.91162162
9.35788773 10.59089069 4.96675282
2.77411624 1.49930726 20.18576246
3.07926293 6.90202722 22.02431440
2.87566866 6.91139814 20.12391929
3.11541664 1.47855613 22.05328291
9.31871394 4.36074621 22.43406715
11.08960003 7.82594142 21.40863988
9.66308157 1.16796109 21.41397616
7.53844571 6.89469794 21.02291917
8.97613506 4.71173730 20.81104456
3.57756874 7.02109475 21.01959202
3.54573890 1.37983966 21.01502912
--------------------------------------------------------------------------------------------------------
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 650589. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 13882. 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 1346
Maximum index for augmentation-charges 1014 (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 : 3560
total energy-change (2. order) : 0.5502784E+04 (-0.2525442E+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 = 172473.27975505
-Hartree energ DENC = -205731.66643106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1978.08644249
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = -0.00215026
eigenvalues EBANDS = -2813.43438415
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5502.78380255 eV
energy without entropy = 5502.78595281 energy(sigma->0) = 5502.78451931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4176
total energy-change (2. order) :-0.5659750E+04 (-0.5524951E+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 = 172473.27975505
-Hartree energ DENC = -205731.66643106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1978.08644249
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = 0.01352868
eigenvalues EBANDS = -8473.19976973
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.96590408 eV
energy without entropy = -156.97943276 energy(sigma->0) = -156.97041364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3632
total energy-change (2. order) :-0.9066324E+03 (-0.9018009E+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 = 172473.27975505
-Hartree energ DENC = -205731.66643106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1978.08644249
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = 0.01246181
eigenvalues EBANDS = -9379.83115076
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1063.59835199 eV
energy without entropy = -1063.61081380 energy(sigma->0) = -1063.60250593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3640
total energy-change (2. order) :-0.2718166E+02 (-0.2707959E+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 = 172473.27975505
-Hartree energ DENC = -205731.66643106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1978.08644249
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = 0.01356973
eigenvalues EBANDS = -9407.01391641
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1090.78000972 eV
energy without entropy = -1090.79357944 energy(sigma->0) = -1090.78453296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3856
total energy-change (2. order) :-0.8452696E+00 (-0.8442237E+00)
number of electron 648.0000688 magnetization
augmentation part 59.8578048 magnetization
Broyden mixing:
rms(total) = 0.85254E+01 rms(broyden)= 0.85198E+01
rms(prec ) = 0.87158E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 172473.27975505
-Hartree energ DENC = -205731.66643106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1978.08644249
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = 0.01359938
eigenvalues EBANDS = -9407.85921567
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1091.62527933 eV
energy without entropy = -1091.63887871 energy(sigma->0) = -1091.62981246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3520
total energy-change (2. order) : 0.1229493E+03 (-0.6634159E+02)
number of electron 648.0000562 magnetization
augmentation part 48.0745293 magnetization
Broyden mixing:
rms(total) = 0.45389E+01 rms(broyden)= 0.45353E+01
rms(prec ) = 0.46395E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9509
0.9509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 172473.27975505
-Hartree energ DENC = -207327.15237554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2073.74631943
PAW double counting = 51177.76436939 -50732.39212807
entropy T*S EENTRO = 0.01160006
eigenvalues EBANDS = -7759.01730204
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -968.67598783 eV
energy without entropy = -968.68758789 energy(sigma->0) = -968.67985452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4392
total energy-change (2. order) :-0.1040823E+02 (-0.4868139E+02)
number of electron 648.0000571 magnetization
augmentation part 48.2110461 magnetization
Broyden mixing:
rms(total) = 0.28479E+01 rms(broyden)= 0.28449E+01
rms(prec ) = 0.29342E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8997
1.1867 0.6127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 172473.27975505
-Hartree energ DENC = -207486.10021169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2081.23454065
PAW double counting = 67104.99112483 -66658.53528981
entropy T*S EENTRO = 0.02233734
eigenvalues EBANDS = -7619.06024620
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -979.08421594 eV
energy without entropy = -979.10655328 energy(sigma->0) = -979.09166172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) : 0.1510389E+02 (-0.2694945E+01)
number of electron 648.0000572 magnetization
augmentation part 47.9967732 magnetization
Broyden mixing:
rms(total) = 0.14325E+01 rms(broyden)= 0.14320E+01
rms(prec ) = 0.14848E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1209
1.6082 1.0627 0.6918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 172473.27975505
-Hartree energ DENC = -207610.61477465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2086.54870662
PAW double counting = 75769.89935740 -75323.77919473
entropy T*S EENTRO = 0.01173369
eigenvalues EBANDS = -7484.40967841
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -963.98032115 eV
energy without entropy = -963.99205484 energy(sigma->0) = -963.98423238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) :-0.3342051E+01 (-0.2701893E+01)
number of electron 648.0000555 magnetization
augmentation part 47.5627763 magnetization
Broyden mixing:
rms(total) = 0.25679E+01 rms(broyden)= 0.25643E+01
rms(prec ) = 0.27210E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0071
1.6954 1.1673 0.5830 0.5830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 172473.27975505
-Hartree energ DENC = -207754.47535387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2092.17490018
PAW double counting = 84145.68251203 -83699.76374277
entropy T*S EENTRO = 0.01159989
eigenvalues EBANDS = -7349.31581660
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -967.32237221 eV
energy without entropy = -967.33397210 energy(sigma->0) = -967.32623884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) : 0.5023519E+01 (-0.1346262E+02)
number of electron 648.0000570 magnetization
augmentation part 48.0807189 magnetization
Broyden mixing:
rms(total) = 0.78659E+00 rms(broyden)= 0.77853E+00
rms(prec ) = 0.83597E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1255
2.3341 1.1325 1.1139 0.5235 0.5235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 172473.27975505
-Hartree energ DENC = -207772.91904922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2092.76125811
PAW double counting = 85276.44162302 -84830.52483496
entropy T*S EENTRO = 0.01186188
eigenvalues EBANDS = -7326.43324118
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -962.29885342 eV
energy without entropy = -962.31071530 energy(sigma->0) = -962.30280738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3528
total energy-change (2. order) : 0.1174321E+01 (-0.1812212E+00)
number of electron 648.0000565 magnetization
augmentation part 47.9288724 magnetization
Broyden mixing:
rms(total) = 0.66040E+00 rms(broyden)= 0.65977E+00
rms(prec ) = 0.70255E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9968
2.3503 1.2620 1.0231 0.4850 0.4850 0.3754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 172473.27975505
-Hartree energ DENC = -207862.16741152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2096.02388781
PAW double counting = 87937.93064874 -87492.29687635
entropy T*S EENTRO = -0.06719345
eigenvalues EBANDS = -7238.91111624
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -961.12453209 eV
energy without entropy = -961.05733864 energy(sigma->0) = -961.10213427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3832
total energy-change (2. order) : 0.2966496E+00 (-0.7075233E-01)
number of electron 648.0000571 magnetization
augmentation part 47.9753258 magnetization
Broyden mixing:
rms(total) = 0.63126E+00 rms(broyden)= 0.63079E+00
rms(prec ) = 0.68150E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9893
2.4450 1.4834 1.0130 0.7302 0.5058 0.5058 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 172473.27975505
-Hartree energ DENC = -207870.84427312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2096.14150075
PAW double counting = 87867.20753769 -87421.54543247
entropy T*S EENTRO = 0.04696343
eigenvalues EBANDS = -7230.19770775
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -960.82788253 eV
energy without entropy = -960.87484597 energy(sigma->0) = -960.84353701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4688
total energy-change (2. order) : 0.4417626E+00 (-0.8413738E-01)
number of electron 648.0000556 magnetization
augmentation part 47.8561751 magnetization
Broyden mixing:
rms(total) = 0.56117E+00 rms(broyden)= 0.55843E+00
rms(prec ) = 0.59510E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8759
2.4436 1.4980 1.0129 0.7307 0.5077 0.5077 0.2654 0.0413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 172473.27975505
-Hartree energ DENC = -207892.18815210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2096.55421121
PAW double counting = 87771.17662132 -87325.48361142
entropy T*S EENTRO = -0.10579062
eigenvalues EBANDS = -7208.70292721
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -960.38611988 eV
energy without entropy = -960.28032926 energy(sigma->0) = -960.35085634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3464
total energy-change (2. order) : 0.5548418E-01 (-0.5221671E-02)
number of electron 648.0000557 magnetization
augmentation part 47.8566223 magnetization
Broyden mixing:
rms(total) = 0.52521E+00 rms(broyden)= 0.52513E+00
rms(prec ) = 0.55980E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8496
2.4273 1.5946 0.9807 0.8196 0.5104 0.5104 0.3144 0.3144 0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 172473.27975505
-Hartree energ DENC = -207893.96744407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2096.57740907
PAW double counting = 87743.17425627 -87297.47600966
entropy T*S EENTRO = -0.10757174
eigenvalues EBANDS = -7206.89480450
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -960.33063571 eV
energy without entropy = -960.22306397 energy(sigma->0) = -960.29477846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3832
total energy-change (2. order) : 0.1180933E+00 (-0.4096722E-02)
number of electron 648.0000556 magnetization
augmentation part 47.8445293 magnetization
Broyden mixing:
rms(total) = 0.53130E+00 rms(broyden)= 0.53121E+00
rms(prec ) = 0.56572E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7682
2.4269 1.5975 0.9798 0.8219 0.5103 0.5103 0.3161 0.3161 0.1714 0.0316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 172473.27975505
-Hartree energ DENC = -207900.01759602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2096.60168077
PAW double counting = 87606.85227170 -87161.13150909
entropy T*S EENTRO = -0.10504118
eigenvalues EBANDS = -7200.77587753
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -960.21254242 eV
energy without entropy = -960.10750124 energy(sigma->0) = -960.17752869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3488
total energy-change (2. order) : 0.1031022E-01 (-0.3064558E-03)
number of electron 648.0000556 magnetization
augmentation part 47.8457566 magnetization
Broyden mixing:
rms(total) = 0.52430E+00 rms(broyden)= 0.52430E+00
rms(prec ) = 0.55857E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7384
2.4224 1.6018 0.9770 0.8286 0.5106 0.5106 0.2983 0.2983 0.2570 0.2570
0.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 172473.27975505
-Hartree energ DENC = -207900.03409486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2096.60807036
PAW double counting = 87609.03589962 -87163.31541393
entropy T*S EENTRO = -0.10553116
eigenvalues EBANDS = -7200.75469116
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -960.20223219 eV
energy without entropy = -960.09670103 energy(sigma->0) = -960.16705514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3488
total energy-change (2. order) : 0.1419817E-01 (-0.1266167E-03)
number of electron 648.0000556 magnetization
augmentation part 47.8490775 magnetization
Broyden mixing:
rms(total) = 0.50431E+00 rms(broyden)= 0.50431E+00
rms(prec ) = 0.53730E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9115
2.3454 2.0956 0.7871 0.7871 1.0031 1.0031 0.9575 0.5370 0.5370 0.3665
0.3665 0.1517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 172473.27975505
-Hartree energ DENC = -207900.95400124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2096.60726313
PAW double counting = 87592.10320490 -87146.37904194
entropy T*S EENTRO = -0.10726466
eigenvalues EBANDS = -7199.82172316
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -960.18803403 eV
energy without entropy = -960.08076937 energy(sigma->0) = -960.15227914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------