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 0.119 0.137 0.523- 54 1.62 39 1.67 53 1.70 36 1.73
2 0.378 0.125 0.259- 83 1.64 37 1.66 45 1.67 59 1.67
3 0.088 0.366 0.591- 44 1.59 115 1.63 79 1.69 55 1.71 39 1.74
4 0.311 0.378 0.216- 43 1.62 111 1.65 40 1.65 37 1.66
5 0.354 0.375 0.618- 38 1.64 41 1.71 81 1.74 44 1.87 42 2.02 21 2.63
6 0.124 0.124 0.312- 49 1.62 47 1.62 46 1.66 45 1.67
7 0.347 0.114 0.459- 53 1.61 69 1.62 48 1.66 91 1.90
8 0.115 0.378 0.362- 66 1.62 88 1.62 52 1.64 49 1.65
9 0.365 0.373 0.413- 48 1.61 52 1.61 50 1.63 51 1.63
10 0.107 0.600 0.530- 73 1.67 72 1.72 55 1.73 58 1.75
11 0.375 0.627 0.261- 102 1.63 64 1.65 56 1.66 40 1.67
12 0.131 0.870 0.572- 58 1.63 36 1.66 63 1.67 98 1.79
13 0.309 0.875 0.218- 62 1.62 56 1.64 112 1.64 59 1.67
14 0.381 0.877 0.627- 60 1.59 61 1.61 57 1.63 63 1.65
15 0.120 0.628 0.312- 68 1.58 66 1.61 65 1.64 64 1.66
16 0.359 0.607 0.477- 72 1.65 110 1.74 50 1.74 67 1.74
17 0.113 0.872 0.362- 68 1.60 107 1.64 47 1.64 71 1.70
18 0.369 0.855 0.414- 70 1.66 71 1.67 69 1.68 67 1.75
19 0.609 0.130 0.525- 74 1.46 76 1.60 90 1.74 91 1.88
20 0.876 0.133 0.258- 82 1.64 96 1.67 75 1.67 46 1.67
21 0.536 0.377 0.567- 76 1.67 92 1.77 42 2.05 5 2.63
22 0.809 0.382 0.216- 80 1.63 77 1.64 75 1.65 113 1.65
23 0.627 0.129 0.312- 86 1.61 84 1.63 83 1.65 82 1.66
24 0.881 0.126 0.469- 54 1.59 106 1.63 85 1.66 90 1.81
25 0.621 0.377 0.364- 89 1.63 103 1.63 86 1.64 51 1.65
26 0.870 0.374 0.415- 88 1.62 89 1.63 85 1.63 87 1.64
27 0.618 0.617 0.527- 95 1.56 92 1.59 109 1.59 110 1.67
28 0.870 0.630 0.261- 101 1.61 65 1.63 77 1.65 93 1.66
29 0.626 0.876 0.574- 61 1.62 100 1.67 95 1.71 74 1.83
30 0.809 0.879 0.219- 99 1.63 93 1.63 114 1.65 96 1.66
31 0.885 0.899 0.620- 98 1.52 100 1.66 94 1.68 97 1.76
32 0.623 0.626 0.313- 105 1.61 103 1.62 102 1.64 101 1.64
33 0.868 0.620 0.473- 73 1.61 87 1.69 104 1.70 109 1.71
34 0.625 0.874 0.362- 105 1.60 108 1.62 84 1.65 70 1.70
35 0.871 0.874 0.417- 107 1.64 106 1.65 108 1.66 104 1.67
36 0.132 0.003 0.549- 12 1.66 1 1.73
37 0.371 0.250 0.232- 4 1.66 2 1.66
38 0.425 0.256 0.634- 135 1.54 5 1.64
39 0.115 0.249 0.557- 1 1.67 3 1.74
40 0.375 0.501 0.233- 4 1.65 11 1.67
41 0.427 0.503 0.633- 81 1.05 134 1.47 5 1.71
42 0.357 0.361 0.556- 5 2.02 21 2.05
43 0.174 0.388 0.232- 117 0.97 4 1.62
44 0.188 0.380 0.625- 3 1.59 5 1.87
45 0.256 0.120 0.288- 2 1.67 6 1.67
46 0.013 0.133 0.278- 6 1.66 20 1.67
47 0.110 0.002 0.338- 6 1.62 17 1.64
48 0.360 0.249 0.438- 9 1.61 7 1.66
49 0.115 0.252 0.336- 6 1.62 8 1.65
50 0.361 0.499 0.438- 9 1.63 16 1.74
51 0.496 0.372 0.391- 9 1.63 25 1.65
52 0.245 0.377 0.385- 9 1.61 8 1.64
53 0.232 0.125 0.488- 7 1.61 1 1.70
54 0.990 0.134 0.500- 24 1.59 1 1.62
55 0.062 0.502 0.568- 115 1.38 3 1.71 10 1.73
56 0.374 0.752 0.233- 13 1.64 11 1.66
57 0.400 0.743 0.646- 14 1.63 134 1.68
58 0.137 0.747 0.546- 12 1.63 10 1.75
59 0.380 1.000 0.231- 13 1.67 2 1.67
60 0.398 0.008 0.645- 14 1.59 135 1.71
61 0.501 0.876 0.599- 14 1.61 29 1.62
62 0.176 0.868 0.237- 118 0.97 13 1.62
63 0.251 0.875 0.603- 14 1.65 12 1.67
64 0.253 0.630 0.289- 11 1.65 15 1.66
65 0.001 0.619 0.283- 28 1.63 15 1.64
66 0.117 0.505 0.338- 15 1.61 8 1.62
67 0.376 0.746 0.453- 16 1.74 18 1.75
68 0.104 0.752 0.335- 15 1.58 17 1.60
69 0.357 0.997 0.430- 7 1.62 18 1.68
70 0.493 0.849 0.386- 18 1.66 34 1.70
71 0.246 0.847 0.386- 18 1.67 17 1.70
72 0.240 0.575 0.505- 16 1.65 10 1.72
73 0.993 0.617 0.497- 33 1.61 10 1.67
74 0.614 0.008 0.540- 19 1.46 29 1.83
75 0.878 0.258 0.230- 22 1.65 20 1.67
76 0.595 0.264 0.541- 19 1.60 21 1.67
77 0.865 0.509 0.232- 22 1.64 28 1.65
78 0.957 0.460 0.714- 129 1.18 116 1.65
79 0.968 0.320 0.619- 3 1.69
80 0.675 0.362 0.233- 119 0.97 22 1.63
81 0.491 0.435 0.633- 41 1.05 5 1.74
82 0.757 0.131 0.287- 20 1.64 23 1.66
83 0.509 0.128 0.282- 2 1.64 23 1.65
84 0.622 0.005 0.338- 23 1.63 34 1.65
85 0.870 0.253 0.443- 26 1.63 24 1.66
86 0.621 0.254 0.337- 23 1.61 25 1.64
87 0.868 0.499 0.442- 26 1.64 33 1.69
88 0.995 0.377 0.390- 8 1.62 26 1.62
89 0.743 0.372 0.391- 25 1.63 26 1.63
90 0.736 0.121 0.494- 19 1.74 24 1.81
91 0.503 0.095 0.481- 19 1.88 7 1.90
92 0.628 0.501 0.555- 27 1.59 21 1.77
93 0.874 0.758 0.235- 30 1.63 28 1.66
94 0.904 0.833 0.666- 130 0.90 31 1.68
95 0.627 0.743 0.548- 27 1.56 29 1.71
96 0.877 0.006 0.231- 30 1.66 20 1.67
97 0.926 0.047 0.632- 131 0.69 31 1.76
98 0.985 0.847 0.593- 31 1.52 12 1.79
99 0.676 0.873 0.238- 120 0.97 30 1.63
100 0.745 0.886 0.605- 31 1.66 29 1.67
101 0.754 0.626 0.290- 28 1.61 32 1.64
102 0.502 0.623 0.285- 11 1.63 32 1.64
103 0.618 0.505 0.340- 32 1.62 25 1.63
104 0.861 0.752 0.447- 35 1.67 33 1.70
105 0.627 0.754 0.336- 34 1.60 32 1.61
106 0.882 1.000 0.444- 24 1.63 35 1.65
107 0.999 0.869 0.393- 17 1.64 35 1.64
108 0.744 0.877 0.391- 34 1.62 35 1.66
109 0.737 0.610 0.500- 27 1.59 33 1.71
110 0.485 0.584 0.507- 27 1.67 16 1.74
111 0.331 0.371 0.166- 121 0.95 4 1.65
112 0.313 0.875 0.167- 122 0.95 13 1.64
113 0.829 0.385 0.165- 123 0.96 22 1.65
114 0.815 0.873 0.168- 124 0.95 30 1.65
115 0.082 0.501 0.610- 55 1.38 3 1.63
116 0.937 0.425 0.665- 129 1.20 78 1.65
117 0.118 0.325 0.226- 43 0.97
118 0.113 0.921 0.228- 62 0.97
119 0.614 0.423 0.228- 80 0.97
120 0.614 0.928 0.230- 99 0.97
121 0.314 0.441 0.151- 111 0.95
122 0.344 0.943 0.154- 112 0.95
123 0.844 0.461 0.154- 113 0.96
124 0.834 0.945 0.154- 114 0.95
125 0.272 0.146 0.623- 135 1.11
126 0.316 0.591 0.678- 134 1.14
127 0.277 0.608 0.621- 134 1.12
128 0.314 0.159 0.680- 135 1.13
129 0.017 0.469 0.684- 78 1.18 116 1.20
130 0.941 0.771 0.678- 94 0.90
131 0.888 0.073 0.646- 97 0.69
132 0.950 0.568 0.579-
133 0.737 0.336 0.625-
134 0.349 0.602 0.645- 127 1.12 126 1.14 41 1.47 57 1.68
135 0.344 0.150 0.646- 125 1.11 128 1.13 38 1.54 60 1.71
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)
0.118551710 0.136902360 0.522946190
0.378203450 0.125414500 0.259138510
0.088025750 0.366426020 0.590831060
0.310644290 0.377650500 0.216293730
0.354286510 0.374912370 0.618469460
0.123673730 0.124427330 0.311885960
0.347410640 0.114307770 0.458808230
0.114999930 0.378448390 0.361889970
0.364695060 0.372978940 0.413116630
0.107441320 0.600394120 0.530233020
0.374755670 0.626953390 0.260702710
0.131280160 0.870339250 0.572485380
0.309075200 0.874534460 0.217714630
0.381240830 0.876640680 0.626879990
0.120489650 0.628477810 0.312087390
0.359347890 0.607224130 0.476950680
0.113384750 0.872039620 0.361511050
0.369412460 0.854561770 0.414318280
0.608960210 0.129769710 0.524623360
0.876006230 0.132641230 0.257741690
0.536460330 0.377370050 0.567295090
0.809453520 0.381967970 0.215848400
0.627323640 0.128980510 0.312061200
0.880529120 0.125600480 0.469282640
0.620920790 0.376605020 0.364183500
0.870272110 0.373951450 0.415380300
0.618247230 0.617200650 0.527251690
0.870496820 0.630116730 0.260886040
0.625836740 0.876273920 0.573772290
0.808957940 0.879273060 0.218507190
0.885418410 0.899216550 0.619950040
0.623206580 0.626260400 0.312977780
0.868048780 0.619790900 0.473160300
0.625236820 0.874328140 0.362052700
0.870740970 0.873644930 0.417433150
0.131683140 0.002523550 0.549087720
0.370540840 0.249963730 0.231586180
0.424653370 0.255505750 0.634478810
0.114563880 0.248830030 0.556774690
0.375099880 0.501148210 0.233042860
0.427048860 0.502943470 0.632700730
0.357280000 0.361011280 0.556169320
0.174317740 0.388476820 0.232286070
0.188173030 0.380402180 0.625290110
0.255573760 0.120456290 0.288139670
0.012997620 0.133080220 0.278076910
0.110029910 0.001595700 0.338128300
0.360009720 0.249004560 0.438104350
0.114733300 0.251831990 0.335615470
0.360716010 0.498929150 0.438324520
0.496221490 0.372371890 0.391481390
0.245285540 0.376685850 0.385262740
0.231989820 0.125129030 0.488141340
0.989818030 0.133593060 0.500371270
0.061889050 0.501531730 0.567953360
0.374351350 0.751549340 0.232917910
0.400029950 0.743063740 0.645772480
0.136626900 0.746562680 0.546350050
0.379804000 0.999732970 0.231329510
0.398367900 0.007744970 0.645035600
0.500952150 0.876317740 0.599168930
0.176217130 0.867582050 0.237220920
0.251246190 0.874612950 0.603066440
0.252819760 0.629786810 0.289046700
0.000835110 0.619043700 0.282892430
0.117182860 0.504886830 0.337679000
0.375929780 0.745900360 0.453083650
0.103548990 0.752168820 0.335086360
0.357373930 0.996811150 0.429931970
0.492630000 0.848543850 0.386081950
0.245694050 0.846902660 0.385903470
0.240082070 0.575207970 0.504959280
0.993130520 0.616854140 0.497432220
0.613544190 0.007637130 0.540249400
0.877849340 0.257899910 0.229998240
0.595374860 0.263731290 0.540894680
0.864983450 0.509389280 0.231642480
0.956847460 0.460114250 0.713681260
0.968234380 0.320487350 0.618536100
0.674743720 0.362449740 0.233212610
0.490897370 0.434692370 0.633226450
0.757061900 0.130810330 0.287123020
0.509250900 0.127895020 0.281740710
0.622225520 0.005221080 0.338408660
0.870456250 0.253474460 0.443486180
0.621294880 0.253549670 0.336550170
0.867779800 0.499013630 0.441899690
0.994830850 0.376859520 0.389716360
0.742602900 0.371800820 0.391492900
0.736112610 0.120619560 0.494164870
0.502816790 0.094945950 0.481334100
0.627869760 0.501133530 0.555246170
0.874278700 0.758294930 0.235136200
0.904211340 0.832874220 0.665976930
0.626817310 0.743065140 0.547756220
0.877142170 0.006425630 0.230548300
0.926120390 0.047111820 0.632351750
0.984716390 0.846892870 0.593382190
0.675949900 0.872757180 0.238418620
0.744678640 0.886224530 0.604796100
0.753660100 0.625981250 0.289916360
0.502339240 0.622666580 0.284574890
0.617681420 0.505037280 0.340385260
0.861415770 0.751962340 0.447269640
0.627316730 0.753781710 0.335798470
0.882365420 0.999939670 0.443644070
0.999192310 0.868642620 0.392968930
0.743693720 0.877337650 0.390899840
0.736893670 0.609636270 0.500161250
0.485192210 0.583856480 0.507277400
0.330952890 0.370989100 0.165935600
0.312809220 0.874616510 0.166977180
0.828544430 0.384769130 0.165283250
0.815379330 0.873264050 0.167691680
0.082450330 0.501178080 0.610103530
0.936896480 0.424964510 0.664662050
0.117705110 0.325069800 0.226101440
0.113376960 0.920873910 0.228025640
0.614252820 0.422795750 0.227830320
0.614124760 0.928313180 0.229659310
0.314082390 0.441257430 0.150604360
0.343945080 0.943256320 0.153524830
0.844263050 0.461494140 0.153509820
0.834243050 0.945471400 0.153573030
0.271509250 0.146224430 0.623129840
0.316356690 0.591012170 0.678262680
0.277299080 0.607506230 0.621357750
0.314163500 0.159035160 0.679753930
0.017193950 0.469240310 0.683919310
0.941150860 0.770721250 0.678282610
0.888057240 0.073301790 0.646442980
0.950156150 0.567905360 0.579203720
0.736817970 0.335502530 0.625252880
0.349189690 0.602201600 0.645241910
0.343602600 0.149802570 0.646408670
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)
0.11855171 0.13690236 0.52294619
0.37820345 0.12541450 0.25913851
0.08802575 0.36642602 0.59083106
0.31064429 0.37765050 0.21629373
0.35428651 0.37491237 0.61846946
0.12367373 0.12442733 0.31188596
0.34741064 0.11430777 0.45880823
0.11499993 0.37844839 0.36188997
0.36469506 0.37297894 0.41311663
0.10744132 0.60039412 0.53023302
0.37475567 0.62695339 0.26070271
0.13128016 0.87033925 0.57248538
0.30907520 0.87453446 0.21771463
0.38124083 0.87664068 0.62687999
0.12048965 0.62847781 0.31208739
0.35934789 0.60722413 0.47695068
0.11338475 0.87203962 0.36151105
0.36941246 0.85456177 0.41431828
0.60896021 0.12976971 0.52462336
0.87600623 0.13264123 0.25774169
0.53646033 0.37737005 0.56729509
0.80945352 0.38196797 0.21584840
0.62732364 0.12898051 0.31206120
0.88052912 0.12560048 0.46928264
0.62092079 0.37660502 0.36418350
0.87027211 0.37395145 0.41538030
0.61824723 0.61720065 0.52725169
0.87049682 0.63011673 0.26088604
0.62583674 0.87627392 0.57377229
0.80895794 0.87927306 0.21850719
0.88541841 0.89921655 0.61995004
0.62320658 0.62626040 0.31297778
0.86804878 0.61979090 0.47316030
0.62523682 0.87432814 0.36205270
0.87074097 0.87364493 0.41743315
0.13168314 0.00252355 0.54908772
0.37054084 0.24996373 0.23158618
0.42465337 0.25550575 0.63447881
0.11456388 0.24883003 0.55677469
0.37509988 0.50114821 0.23304286
0.42704886 0.50294347 0.63270073
0.35728000 0.36101128 0.55616932
0.17431774 0.38847682 0.23228607
0.18817303 0.38040218 0.62529011
0.25557376 0.12045629 0.28813967
0.01299762 0.13308022 0.27807691
0.11002991 0.00159570 0.33812830
0.36000972 0.24900456 0.43810435
0.11473330 0.25183199 0.33561547
0.36071601 0.49892915 0.43832452
0.49622149 0.37237189 0.39148139
0.24528554 0.37668585 0.38526274
0.23198982 0.12512903 0.48814134
0.98981803 0.13359306 0.50037127
0.06188905 0.50153173 0.56795336
0.37435135 0.75154934 0.23291791
0.40002995 0.74306374 0.64577248
0.13662690 0.74656268 0.54635005
0.37980400 0.99973297 0.23132951
0.39836790 0.00774497 0.64503560
0.50095215 0.87631774 0.59916893
0.17621713 0.86758205 0.23722092
0.25124619 0.87461295 0.60306644
0.25281976 0.62978681 0.28904670
0.00083511 0.61904370 0.28289243
0.11718286 0.50488683 0.33767900
0.37592978 0.74590036 0.45308365
0.10354899 0.75216882 0.33508636
0.35737393 0.99681115 0.42993197
0.49263000 0.84854385 0.38608195
0.24569405 0.84690266 0.38590347
0.24008207 0.57520797 0.50495928
0.99313052 0.61685414 0.49743222
0.61354419 0.00763713 0.54024940
0.87784934 0.25789991 0.22999824
0.59537486 0.26373129 0.54089468
0.86498345 0.50938928 0.23164248
0.95684746 0.46011425 0.71368126
0.96823438 0.32048735 0.61853610
0.67474372 0.36244974 0.23321261
0.49089737 0.43469237 0.63322645
0.75706190 0.13081033 0.28712302
0.50925090 0.12789502 0.28174071
0.62222552 0.00522108 0.33840866
0.87045625 0.25347446 0.44348618
0.62129488 0.25354967 0.33655017
0.86777980 0.49901363 0.44189969
0.99483085 0.37685952 0.38971636
0.74260290 0.37180082 0.39149290
0.73611261 0.12061956 0.49416487
0.50281679 0.09494595 0.48133410
0.62786976 0.50113353 0.55524617
0.87427870 0.75829493 0.23513620
0.90421134 0.83287422 0.66597693
0.62681731 0.74306514 0.54775622
0.87714217 0.00642563 0.23054830
0.92612039 0.04711182 0.63235175
0.98471639 0.84689287 0.59338219
0.67594990 0.87275718 0.23841862
0.74467864 0.88622453 0.60479610
0.75366010 0.62598125 0.28991636
0.50233924 0.62266658 0.28457489
0.61768142 0.50503728 0.34038526
0.86141577 0.75196234 0.44726964
0.62731673 0.75378171 0.33579847
0.88236542 0.99993967 0.44364407
0.99919231 0.86864262 0.39296893
0.74369372 0.87733765 0.39089984
0.73689367 0.60963627 0.50016125
0.48519221 0.58385648 0.50727740
0.33095289 0.37098910 0.16593560
0.31280922 0.87461651 0.16697718
0.82854443 0.38476913 0.16528325
0.81537933 0.87326405 0.16769168
0.08245033 0.50117808 0.61010353
0.93689648 0.42496451 0.66466205
0.11770511 0.32506980 0.22610144
0.11337696 0.92087391 0.22802564
0.61425282 0.42279575 0.22783032
0.61412476 0.92831318 0.22965931
0.31408239 0.44125743 0.15060436
0.34394508 0.94325632 0.15352483
0.84426305 0.46149414 0.15350982
0.83424305 0.94547140 0.15357303
0.27150925 0.14622443 0.62312984
0.31635669 0.59101217 0.67826268
0.27729908 0.60750623 0.62135775
0.31416350 0.15903516 0.67975393
0.01719395 0.46924031 0.68391931
0.94115086 0.77072125 0.67828261
0.88805724 0.07330179 0.64644298
0.95015615 0.56790536 0.57920372
0.73681797 0.33550253 0.62525288
0.34918969 0.60220160 0.64524191
0.34360260 0.14980257 0.64640867
position of ions in cartesian coordinates (Angst):
1.32777915 1.53330643 16.94345656
4.23587864 1.40464240 8.39608772
0.98588840 4.10397142 19.14292634
3.47921605 4.22968560 7.00791685
3.96800891 4.19901854 20.03841050
1.38514578 1.39358610 10.10510510
3.89099917 1.28024702 14.86538665
1.28799922 4.23862197 11.72523503
4.08458467 4.17736413 13.38497881
1.20334278 6.72441414 17.17954985
4.19726350 7.02187797 8.44676780
1.47033779 9.74779960 18.54852631
3.46164224 9.79478595 7.05395401
4.26989730 9.81837562 20.31091168
1.34948408 7.03895147 10.11163144
4.02469637 6.80091026 15.45320203
1.26990920 9.76684374 11.71295802
4.13741955 9.57109182 13.42391227
6.82035435 1.45342075 16.99779686
9.81126978 1.48558178 8.35083076
6.00835570 4.22654456 18.38036092
9.06587942 4.27804126 6.99348816
7.02602477 1.44458171 10.11078288
9.86192614 1.40672538 15.20475754
6.95431285 4.21797622 11.79954540
9.74704763 4.18825624 13.45832172
6.92436898 6.91264728 17.08295476
9.74956438 7.05730738 8.45270770
7.00937149 9.81426790 18.59022220
9.06032893 9.84785827 7.07963296
9.91668619 10.07122536 20.08638130
6.97991370 7.01411648 10.14048007
9.72214634 6.94165808 15.33039372
7.00265238 9.79247517 11.73050748
9.75229886 9.78482322 13.52483406
1.47485117 0.02826376 17.79044213
4.15005741 2.79959378 7.50339223
4.75611774 2.86166440 20.55711344
1.28311546 2.78689634 18.03949996
4.20111866 5.61285995 7.55058866
4.78294723 5.63296686 20.49950365
4.00153600 4.04332634 18.01988597
1.95235869 4.35094038 7.52606867
2.10753794 4.26050442 20.25939956
2.86242611 1.34911045 9.33572531
0.14557334 1.49049846 9.00969188
1.23233499 0.01787184 10.95535692
4.03210886 2.78885107 14.19458094
1.28501296 2.82051829 10.87394123
4.04001931 5.58800648 14.20171445
5.55768069 4.17056517 12.68399704
2.74719805 4.21888152 12.48251278
2.59828598 1.40144514 15.81577942
11.08596194 1.49624227 16.21202915
0.69315736 5.61715538 18.40168886
4.19273512 8.41735261 7.54654028
4.48033544 8.32231389 20.92302835
1.53022128 8.36150202 17.70174162
4.25380480 11.19700926 7.49507612
4.46172048 0.08674366 20.89915344
5.61066408 9.81475869 19.41307333
1.97363186 9.71691896 7.68595781
2.81395733 9.79566504 19.53935266
2.83158131 7.05361227 9.36511308
0.00935323 6.93328944 9.16571473
1.31244803 5.65473250 10.94079960
4.21041354 8.35408403 14.67991026
1.15974869 8.42429078 10.85679806
4.00258802 11.16428488 13.92979583
5.51745600 9.50369112 12.50905518
2.75177336 9.48530979 12.50327243
2.68891918 6.44232926 16.36068067
11.12306182 6.90876637 16.11680393
6.87169493 0.08553586 17.50408056
9.83191261 2.88847899 7.45194298
6.66819843 2.95379045 17.52498763
9.68781464 5.70515994 7.50521635
10.71669155 5.15327960 23.12327282
10.84422506 3.58945832 20.04056964
7.55712966 4.05943709 7.55608856
5.49805054 4.86855454 20.51653698
8.47909328 1.46507570 9.30278585
5.70361008 1.43242422 9.12839900
6.96892582 0.05847610 10.96444058
9.74911000 2.83891395 14.36895223
6.95850266 2.83975630 10.90422551
9.71913376 5.58895266 14.31754996
11.14210552 4.22082662 12.62681006
8.31715248 4.16416918 12.68436996
8.24446123 1.35093907 16.01094179
5.63154805 1.06339464 15.59522484
7.03214131 5.61269554 17.98997591
9.79192144 8.49290322 7.61841288
10.12716701 9.32819126 21.57765253
7.02035387 8.32232957 17.74730153
9.82399230 0.07196706 7.46976492
10.37254837 0.52765238 20.48819670
11.02882357 9.48520014 19.22558296
7.57063888 9.77488042 7.72476329
8.34040077 9.92571474 19.59539364
8.44099312 7.01099000 9.39329006
5.62619949 6.97386570 9.22022644
6.91803190 5.65641754 11.02848242
9.64785662 8.42197821 14.49153634
7.02594738 8.44235515 10.87987043
9.88249270 11.19932430 14.37406787
11.19095387 9.72879734 12.73219333
8.32936966 9.82618168 12.66515482
8.25320910 6.82792622 16.20522450
5.43415275 6.53919258 16.43578776
3.70667237 4.15507792 5.37631344
3.50346326 9.79570491 5.41006063
9.27969762 4.30941426 5.35517730
9.13224850 9.78055736 5.43321043
0.92344370 5.61319450 19.76735437
10.49324058 4.75960251 21.53505042
1.31829723 3.64078176 7.32568666
1.26982195 10.31378779 7.38803074
6.87963158 4.73531240 7.38170237
6.87819731 10.39710762 7.44096164
3.51772277 4.94208322 4.87958126
3.85218490 10.56447078 4.97420449
9.45574616 5.16873437 4.97371817
9.34352216 10.58927968 4.97576617
3.04090360 1.63771362 20.18940682
3.54319493 6.61933630 21.97571083
3.10574970 6.80406978 20.13199110
3.51863120 1.78119379 22.02402733
0.19257224 5.25549147 22.15898564
10.54088963 8.63207800 21.97635656
9.94624109 0.82098005 20.94475255
10.64174888 6.36054003 18.76620053
8.25236126 3.75762834 20.25819331
3.91092453 6.74465792 20.90583788
3.84834912 1.67778878 20.94364091
--------------------------------------------------------------------------------------------------------
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 650568. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 13861. 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 1336
Maximum index for augmentation-charges 1032 (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 : 3552
total energy-change (2. order) : 0.5524839E+04 (-0.2523405E+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 = 172908.44122445
-Hartree energ DENC = -206165.73315871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1978.99303837
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = -0.00375236
eigenvalues EBANDS = -2793.37895274
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5524.83896949 eV
energy without entropy = 5524.84272185 energy(sigma->0) = 5524.84022028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4184
total energy-change (2. order) :-0.5641247E+04 (-0.5504278E+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 = 172908.44122445
-Hartree energ DENC = -206165.73315871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1978.99303837
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = 0.01534757
eigenvalues EBANDS = -8434.64514965
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.40812749 eV
energy without entropy = -116.42347506 energy(sigma->0) = -116.41324334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3632
total energy-change (2. order) :-0.9094558E+03 (-0.9037695E+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 = 172908.44122445
-Hartree energ DENC = -206165.73315871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1978.99303837
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = 0.01263288
eigenvalues EBANDS = -9344.09824732
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1025.86393984 eV
energy without entropy = -1025.87657272 energy(sigma->0) = -1025.86815080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3696
total energy-change (2. order) :-0.2840506E+02 (-0.2826589E+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 = 172908.44122445
-Hartree energ DENC = -206165.73315871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1978.99303837
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = 0.01172701
eigenvalues EBANDS = -9372.50240381
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1054.26900220 eV
energy without entropy = -1054.28072921 energy(sigma->0) = -1054.27291120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) :-0.8828503E+00 (-0.8813735E+00)
number of electron 648.0000116 magnetization
augmentation part 59.5509449 magnetization
Broyden mixing:
rms(total) = 0.84488E+01 rms(broyden)= 0.84422E+01
rms(prec ) = 0.86414E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 172908.44122445
-Hartree energ DENC = -206165.73315871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1978.99303837
PAW double counting = 31105.11356243 -30633.67676583
entropy T*S EENTRO = 0.01172411
eigenvalues EBANDS = -9373.38525120
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1055.15185248 eV
energy without entropy = -1055.16357660 energy(sigma->0) = -1055.15576052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3560
total energy-change (2. order) : 0.1265388E+03 (-0.6140089E+02)
number of electron 648.0000083 magnetization
augmentation part 47.8816473 magnetization
Broyden mixing:
rms(total) = 0.39981E+01 rms(broyden)= 0.39949E+01
rms(prec ) = 0.40366E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0338
1.0338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 172908.44122445
-Hartree energ DENC = -207663.80068143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2073.40250471
PAW double counting = 50444.38575246 -49998.38244900
entropy T*S EENTRO = 0.01166722
eigenvalues EBANDS = -7817.75481461
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -928.61302232 eV
energy without entropy = -928.62468954 energy(sigma->0) = -928.61691139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3872
total energy-change (2. order) : 0.1592370E+01 (-0.6485574E+01)
number of electron 648.0000080 magnetization
augmentation part 47.9037031 magnetization
Broyden mixing:
rms(total) = 0.19233E+01 rms(broyden)= 0.19221E+01
rms(prec ) = 0.19783E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0748
0.9009 1.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 172908.44122445
-Hartree energ DENC = -207904.25605793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2081.16138396
PAW double counting = 67571.57226931 -67124.15586266
entropy T*S EENTRO = 0.01246438
eigenvalues EBANDS = -7584.87984738
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -927.02065198 eV
energy without entropy = -927.03311637 energy(sigma->0) = -927.02480678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4208
total energy-change (2. order) : 0.7299766E+00 (-0.5924236E+01)
number of electron 648.0000083 magnetization
augmentation part 47.4079366 magnetization
Broyden mixing:
rms(total) = 0.13438E+01 rms(broyden)= 0.13425E+01
rms(prec ) = 0.14030E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0979
1.5932 1.1609 0.5397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 172908.44122445
-Hartree energ DENC = -207968.39763630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2087.15108643
PAW double counting = 76320.84442405 -75874.07677954
entropy T*S EENTRO = 0.01672466
eigenvalues EBANDS = -7525.35349303
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -926.29067540 eV
energy without entropy = -926.30740005 energy(sigma->0) = -926.29625028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3744
total energy-change (2. order) : 0.2802511E+01 (-0.9063380E+00)
number of electron 648.0000082 magnetization
augmentation part 47.6570972 magnetization
Broyden mixing:
rms(total) = 0.52102E+00 rms(broyden)= 0.52027E+00
rms(prec ) = 0.54536E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1206
1.9650 1.1182 0.8727 0.5266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 172908.44122445
-Hartree energ DENC = -208091.80092370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2089.81254811
PAW double counting = 81741.67643755 -81294.84319722
entropy T*S EENTRO = 0.00504454
eigenvalues EBANDS = -7401.86307246
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -923.48816484 eV
energy without entropy = -923.49320938 energy(sigma->0) = -923.48984635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3608
total energy-change (2. order) :-0.4388521E-01 (-0.7345543E+00)
number of electron 648.0000080 magnetization
augmentation part 47.5828621 magnetization
Broyden mixing:
rms(total) = 0.47670E+00 rms(broyden)= 0.47607E+00
rms(prec ) = 0.51416E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0768
2.2203 1.1666 1.0071 0.5974 0.3926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 172908.44122445
-Hartree energ DENC = -208160.65780398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2092.23856914
PAW double counting = 84138.12663056 -83691.46008156
entropy T*S EENTRO = 0.01011479
eigenvalues EBANDS = -7335.31447733
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -923.53205005 eV
energy without entropy = -923.54216483 energy(sigma->0) = -923.53542164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3648
total energy-change (2. order) : 0.5330087E-01 (-0.5891406E+00)
number of electron 648.0000083 magnetization
augmentation part 47.6838350 magnetization
Broyden mixing:
rms(total) = 0.50362E+00 rms(broyden)= 0.50157E+00
rms(prec ) = 0.54334E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0288
2.3682 1.2524 0.9994 0.6180 0.6180 0.3168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 172908.44122445
-Hartree energ DENC = -208209.18945596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2093.56469165
PAW double counting = 85141.75407686 -84695.09536924
entropy T*S EENTRO = 0.04162981
eigenvalues EBANDS = -7288.07932065
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -923.47874918 eV
energy without entropy = -923.52037899 energy(sigma->0) = -923.49262578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) : 0.1189479E+00 (-0.5007609E+00)
number of electron 648.0000080 magnetization
augmentation part 47.5372170 magnetization
Broyden mixing:
rms(total) = 0.34941E+00 rms(broyden)= 0.34694E+00
rms(prec ) = 0.37923E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0178
2.4452 1.4911 1.0015 0.6533 0.6351 0.6351 0.2633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 172908.44122445
-Hartree energ DENC = -208219.55769023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2094.18580411
PAW double counting = 85408.86192721 -84962.18638710
entropy T*S EENTRO = 0.03437430
eigenvalues EBANDS = -7278.22282793
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -923.35980131 eV
energy without entropy = -923.39417560 energy(sigma->0) = -923.37125941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3712
total energy-change (2. order) : 0.9466918E-01 (-0.1022468E+00)
number of electron 648.0000082 magnetization
augmentation part 47.5866315 magnetization
Broyden mixing:
rms(total) = 0.88031E-01 rms(broyden)= 0.86331E-01
rms(prec ) = 0.92715E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0333
2.4700 1.8616 0.9383 0.8334 0.6742 0.6742 0.5574 0.2576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 172908.44122445
-Hartree energ DENC = -208245.84224743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2094.52721405
PAW double counting = 85274.22146347 -84827.49069773
entropy T*S EENTRO = -0.00346397
eigenvalues EBANDS = -7252.20239886
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -923.26513213 eV
energy without entropy = -923.26166816 energy(sigma->0) = -923.26397747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) :-0.6030248E-02 (-0.4484912E-02)
number of electron 648.0000081 magnetization
augmentation part 47.5798613 magnetization
Broyden mixing:
rms(total) = 0.74610E-01 rms(broyden)= 0.74505E-01
rms(prec ) = 0.81280E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0616
2.4268 2.4268 1.0108 1.0108 0.6229 0.6229 0.5865 0.5865 0.2599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 172908.44122445
-Hartree energ DENC = -208264.60535276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2094.71586726
PAW double counting = 85057.47392836 -84610.68818617
entropy T*S EENTRO = 0.00169674
eigenvalues EBANDS = -7233.69411415
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -923.27116238 eV
energy without entropy = -923.27285912 energy(sigma->0) = -923.27172796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3880
total energy-change (2. order) : 0.3713296E-02 (-0.2972489E-02)
number of electron 648.0000081 magnetization
augmentation part 47.5797134 magnetization
Broyden mixing:
rms(total) = 0.43470E-01 rms(broyden)= 0.43443E-01
rms(prec ) = 0.48000E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0468
2.4879 2.4879 1.0686 1.0686 0.7512 0.6478 0.6478 0.2594 0.5242 0.5242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 172908.44122445
-Hartree energ DENC = -208279.15333469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2094.80963539
PAW double counting = 84857.09688837 -84410.24591252
entropy T*S EENTRO = 0.00434488
eigenvalues EBANDS = -7219.30406886
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -923.26744908 eV
energy without entropy = -923.27179397 energy(sigma->0) = -923.26889738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3616
total energy-change (2. order) :-0.2723755E-03 (-0.2130845E-02)
number of electron 648.0000081 magnetization
augmentation part 47.5718579 magnetization
Broyden mixing:
rms(total) = 0.20006E-01 rms(broyden)= 0.19709E-01
rms(prec ) = 0.23926E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0665
2.6365 2.4689 1.2706 1.0209 0.9032 0.9032 0.6164 0.6164 0.2594 0.5778
0.4580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 172908.44122445
-Hartree energ DENC = -208287.34940582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2094.84825481
PAW double counting = 84816.49244014 -84369.62382667
entropy T*S EENTRO = 0.00518435
eigenvalues EBANDS = -7211.16536661
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -923.26772146 eV
energy without entropy = -923.27290581 energy(sigma->0) = -923.26944957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3608
total energy-change (2. order) :-0.1757640E-02 (-0.5017774E-03)
number of electron 648.0000081 magnetization
augmentation part 47.5750302 magnetization
Broyden mixing:
rms(total) = 0.12382E-01 rms(broyden)= 0.12345E-01
rms(prec ) = 0.15550E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1316
2.8079 2.5648 1.9377 1.0340 0.9664 0.9664 0.6233 0.6233 0.7355 0.6057
0.2594 0.4548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 359.16747114
Ewald energy TEWEN = 172908.44122445
-Hartree energ DENC = -208297.89046817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2094.89553888
PAW double counting = 84805.22640504 -84358.34179279
entropy T*S EENTRO = 0.00484747
eigenvalues EBANDS = -7200.68900787
atomic energy EATOM = 38765.91630275
Solvation Ediel_sol = 0.00000000
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free energy TOTEN = -923.26947910 eV
energy without entropy = -923.27432656 energy(sigma->0) = -923.27109492
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