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 2024.03.23 18:59:22
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = LKU21-V1, Si31C26O39H84 , Relax atom position
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 800
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .TRUE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.77 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 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
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 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
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 = 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
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 = 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
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 C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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!!)
POSCAR: LKU21-V1, Si31C26O39H84 , Relax atom pos
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 0.130 0.160 0.022- 58 1.66 34 1.87 32 1.91 33 1.97
2 0.366 0.027 0.365- 61 1.66 82 1.68 35 1.85 53 1.87
3 0.091 0.377 0.107- 58 1.62 60 1.64 68 1.68 39 1.81
4 0.261 0.365 0.271- 110 1.51 60 1.62 59 1.66 7 2.38
5 0.170 0.106 0.474- 63 1.63 61 1.64 65 1.67 62 1.69
6 0.378 0.106 0.952- 85 1.64 74 1.66 64 1.67 33 1.94
7 0.224 0.334 0.442- 65 1.70 50 1.90 4 2.38 10 2.53
8 0.520 0.279 0.858- 64 1.63 66 1.69 67 1.70 47 1.86
9 0.125 0.551 0.977- 68 1.65 78 1.65 77 1.67 56 1.90
10 0.355 0.468 0.427- 70 1.66 91 1.66 59 1.68 7 2.53
11 0.121 0.958 0.173- 142 1.48 90 1.66 36 1.86 32 1.89
12 0.320 0.889 0.184- 69 1.65 35 1.90 36 1.91 51 1.93
13 0.335 0.626 0.012- 152 1.49 72 1.64 96 1.65 77 1.65
14 0.188 0.926 0.629- 76 1.64 73 1.64 63 1.69 44 1.88
15 0.369 0.944 0.783- 149 1.48 75 1.64 76 1.65 74 1.66
16 0.562 0.016 0.064- 80 1.56 85 1.71 79 1.73 55 1.86
17 0.948 0.151 0.373- 114 1.49 62 1.66 89 1.79 38 1.88
18 0.641 0.417 0.130- 86 1.59 40 1.82 48 1.83
19 0.864 0.362 0.235- 81 1.70 39 1.88 38 1.89 40 1.95
20 0.544 0.122 0.479- 134 1.50 83 1.65 82 1.67 49 1.85
21 0.009 0.081 0.796- 138 1.49 94 1.73 34 1.87 41 1.95
22 0.731 0.354 0.763- 155 1.50 67 1.67 84 1.70 54 1.86
23 0.949 0.331 0.770- 84 1.68 46 1.87 41 2.01
24 0.553 0.597 0.995- 96 1.62 88 1.63 86 1.66 45 1.88
25 0.799 0.528 0.362- 87 1.57 71 1.71 81 1.77 43 1.96
26 0.541 0.805 0.123- 127 1.48 69 1.64 79 1.65 88 1.65
27 0.909 0.949 0.239- 89 1.57 90 1.58 52 1.85
28 0.564 0.575 0.466- 146 1.48 92 1.67 91 1.68 43 1.91
29 0.014 0.621 0.772- 97 1.49 78 1.67 93 1.73 42 1.90
30 0.577 0.988 0.679- 75 1.62 83 1.66 95 1.67 57 1.85
31 0.012 0.853 0.770- 153 1.50 93 1.68 94 1.70 44 1.85
32 0.121 0.097 0.149- 169 1.10 157 1.10 11 1.89 1 1.91
33 0.265 0.194 0.976- 158 1.11 170 1.11 6 1.94 1 1.97
34 0.050 0.093 0.929- 171 1.11 159 1.12 21 1.87 1 1.87
35 0.344 0.022 0.228- 172 1.09 160 1.09 2 1.85 12 1.90
36 0.211 0.889 0.093- 173 1.10 161 1.10 11 1.86 12 1.91
37 0.232 0.733 0.589- 119 1.09 120 1.10 118 1.10 73 1.42
38 0.886 0.228 0.275- 162 1.10 174 1.11 17 1.88 19 1.89
39 0.972 0.410 0.160- 175 1.11 163 1.11 3 1.81 19 1.88
40 0.772 0.384 0.124- 164 1.10 176 1.12 18 1.82 19 1.95
41 0.932 0.187 0.732- 177 1.10 165 1.11 21 1.95 23 2.01
42 0.936 0.506 0.746- 166 1.10 178 1.10 29 1.90
43 0.659 0.566 0.360- 167 1.11 179 1.12 28 1.91 25 1.96
44 0.058 0.874 0.642- 180 1.09 168 1.10 31 1.85 14 1.88
45 0.587 0.650 0.869- 98 1.09 100 1.10 99 1.10 24 1.88
46 0.088 0.328 0.781- 102 1.09 103 1.10 101 1.11 23 1.87
47 0.468 0.315 0.735- 105 1.09 104 1.10 106 1.10 8 1.86
48 0.561 0.316 0.173- 109 1.09 108 1.10 107 1.12 18 1.83
49 0.555 0.259 0.496- 112 1.10 113 1.10 111 1.10 20 1.85
50 0.111 0.411 0.479- 117 1.10 115 1.10 116 1.10 7 1.90
51 0.263 0.795 0.278- 122 1.10 123 1.11 121 1.11 12 1.93
52 0.845 0.827 0.244- 126 1.10 125 1.10 124 1.11 27 1.85
53 0.447 0.919 0.402- 129 1.09 130 1.10 128 1.10 2 1.87
54 0.701 0.484 0.726- 131 1.09 133 1.10 132 1.10 22 1.86
55 0.577 0.024 0.201- 137 1.09 136 1.10 135 1.10 16 1.86
56 0.083 0.614 0.097- 140 1.10 139 1.10 141 1.10 9 1.90
57 0.704 0.019 0.723- 143 1.10 144 1.10 145 1.10 30 1.85
58 0.078 0.264 0.066- 3 1.62 1 1.66
59 0.319 0.468 0.307- 4 1.66 10 1.68
60 0.190 0.393 0.176- 4 1.62 3 1.64
61 0.253 0.041 0.411- 5 1.64 2 1.66
62 0.063 0.121 0.410- 17 1.66 5 1.69
63 0.156 0.032 0.570- 5 1.63 14 1.69
64 0.459 0.179 0.892- 8 1.63 6 1.67
65 0.214 0.220 0.496- 5 1.67 7 1.70
66 0.498 0.362 0.950- 151 0.98 8 1.69
67 0.642 0.301 0.831- 22 1.67 8 1.70
68 0.109 0.431 0.995- 9 1.65 3 1.68
69 0.429 0.837 0.160- 26 1.64 12 1.65
70 0.317 0.560 0.501- 147 0.97 10 1.66
71 0.817 0.567 0.482- 148 0.98 25 1.71
72 0.318 0.609 0.132- 150 0.97 13 1.64
73 0.253 0.836 0.576- 37 1.42 14 1.64
74 0.336 0.019 0.875- 15 1.66 6 1.66
75 0.480 0.984 0.751- 30 1.62 15 1.64
76 0.268 0.960 0.715- 14 1.64 15 1.65
77 0.246 0.567 0.950- 13 1.65 9 1.67
78 0.063 0.606 0.886- 9 1.65 29 1.67
79 0.579 0.889 0.043- 26 1.65 16 1.73
80 0.641 0.081 0.010- 16 1.56
81 0.808 0.397 0.344- 19 1.70 25 1.77
82 0.443 0.117 0.406- 20 1.67 2 1.68
83 0.541 0.064 0.588- 20 1.65 30 1.66
84 0.839 0.346 0.829- 23 1.68 22 1.70
85 0.441 0.049 0.041- 6 1.64 16 1.71
86 0.607 0.513 0.068- 18 1.59 24 1.66
87 0.872 0.568 0.279- 25 1.57
88 0.547 0.695 0.067- 24 1.63 26 1.65
89 0.904 0.047 0.302- 27 1.57 17 1.79
90 0.003 0.922 0.172- 27 1.58 11 1.66
91 0.476 0.496 0.424- 10 1.66 28 1.68
92 0.512 0.688 0.482- 156 0.98 28 1.67
93 0.960 0.738 0.773- 31 1.68 29 1.73
94 0.955 0.964 0.794- 31 1.70 21 1.73
95 0.587 0.868 0.646- 154 0.98 30 1.67
96 0.437 0.569 0.973- 24 1.62 13 1.65
97 0.096 0.630 0.698- 29 1.49
98 0.561 0.605 0.807- 45 1.09
99 0.536 0.715 0.874- 45 1.10
100 0.662 0.680 0.856- 45 1.10
101 0.109 0.295 0.707- 46 1.11
102 0.124 0.401 0.788- 46 1.09
103 0.115 0.275 0.837- 46 1.10
104 0.444 0.394 0.735- 47 1.10
105 0.527 0.307 0.679- 47 1.09
106 0.404 0.270 0.710- 47 1.10
107 0.564 0.265 0.107- 48 1.12
108 0.594 0.276 0.237- 48 1.10
109 0.483 0.334 0.188- 48 1.09
110 0.335 0.291 0.230- 4 1.51
111 0.556 0.295 0.422- 49 1.10
112 0.489 0.286 0.536- 49 1.10
113 0.622 0.283 0.537- 49 1.10
114 0.887 0.149 0.466- 17 1.49
115 0.052 0.409 0.421- 50 1.10
116 0.080 0.379 0.548- 50 1.10
117 0.131 0.489 0.494- 50 1.10
118 0.282 0.701 0.646- 37 1.10
119 0.243 0.695 0.518- 37 1.09
120 0.155 0.719 0.613- 37 1.10
121 0.324 0.752 0.314- 51 1.11
122 0.219 0.828 0.338- 51 1.10
123 0.217 0.740 0.237- 51 1.11
124 0.857 0.797 0.321- 52 1.11
125 0.764 0.830 0.231- 52 1.10
126 0.883 0.778 0.191- 52 1.10
127 0.600 0.795 0.216- 26 1.48
128 0.467 0.918 0.481- 53 1.10
129 0.418 0.844 0.386- 53 1.09
130 0.517 0.925 0.360- 53 1.10
131 0.756 0.512 0.672- 54 1.09
132 0.628 0.482 0.688- 54 1.10
133 0.697 0.536 0.789- 54 1.10
134 0.629 0.077 0.423- 20 1.50
135 0.655 0.004 0.217- 55 1.10
136 0.562 0.098 0.233- 55 1.10
137 0.530 0.971 0.241- 55 1.09
138 0.104 0.073 0.741- 21 1.49
139 0.111 0.576 0.164- 56 1.10
140 0.108 0.691 0.101- 56 1.10
141 0.001 0.615 0.102- 56 1.10
142 0.141 0.946 0.281- 11 1.48
143 0.711 0.095 0.751- 57 1.10
144 0.727 0.967 0.783- 57 1.10
145 0.755 0.010 0.659- 57 1.10
146 0.600 0.543 0.565- 28 1.48
147 0.364 0.615 0.502- 70 0.97
148 0.883 0.555 0.511- 71 0.98
149 0.377 0.836 0.809- 15 1.48
150 0.340 0.660 0.179- 72 0.97
151 0.430 0.362 0.976- 66 0.98
152 0.337 0.734 0.986- 13 1.49
153 0.094 0.847 0.846- 31 1.50
154 0.652 0.852 0.616- 95 0.98
155 0.746 0.292 0.671- 22 1.50
156 0.537 0.736 0.531- 92 0.98
157 0.186 0.136 0.181- 32 1.10
158 0.287 0.265 0.013- 33 1.11
159 0.096 0.023 0.927- 34 1.12
160 0.404 0.055 0.184- 35 1.09
161 0.222 0.931 0.024- 36 1.10
162 0.907 0.188 0.206- 38 1.10
163 0.940 0.407 0.084- 39 1.11
164 0.812 0.431 0.070- 40 1.10
165 0.949 0.175 0.651- 41 1.11
166 0.876 0.509 0.802- 42 1.10
167 0.660 0.639 0.320- 43 1.11
168 0.009 0.929 0.607- 44 1.10
169 0.055 0.128 0.186- 32 1.10
170 0.252 0.214 0.896- 33 1.11
171 0.985 0.071 0.976- 34 1.11
172 0.281 0.070 0.211- 35 1.09
173 0.189 0.812 0.074- 36 1.10
174 0.811 0.198 0.296- 38 1.11
175 0.967 0.489 0.183- 39 1.11
176 0.766 0.309 0.087- 40 1.12
177 0.852 0.168 0.740- 41 1.10
178 0.899 0.517 0.673- 42 1.10
179 0.620 0.515 0.307- 43 1.12
180 0.054 0.805 0.598- 44 1.09
LATTYP: Found a simple cubic cell.
ALAT = 13.4000000000
Lattice vectors:
A1 = ( 13.4000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 13.4000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 13.4000000000)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 : 2406.1040
direct lattice vectors reciprocal lattice vectors
13.400000000 0.000000000 0.000000000 0.074626866 0.000000000 0.000000000
0.000000000 13.400000000 0.000000000 0.000000000 0.074626866 0.000000000
0.000000000 0.000000000 13.400000000 0.000000000 0.000000000 0.074626866
length of vectors
13.400000000 13.400000000 13.400000000 0.074626866 0.074626866 0.074626866
position of ions in fractional coordinates (direct lattice)
0.129777730 0.159955000 0.021567860
0.366312070 0.026892040 0.364548820
0.090893900 0.376704040 0.106744340
0.260891670 0.364694810 0.270924240
0.170230010 0.105620230 0.474413340
0.377604920 0.105886740 0.952468960
0.223806880 0.333562210 0.441987650
0.519712900 0.278920600 0.857948770
0.124850270 0.551469370 0.977104970
0.355360830 0.468406550 0.426950140
0.121055240 0.957815220 0.172555380
0.319797280 0.888794990 0.184411360
0.334835260 0.625733860 0.011919010
0.187771280 0.926011110 0.629352670
0.369022660 0.943504490 0.783008560
0.562044470 0.015519720 0.063513520
0.948419030 0.150860540 0.373393500
0.640985430 0.417421800 0.129980360
0.863574600 0.362126780 0.235126890
0.543763790 0.122195370 0.479266290
0.008517990 0.081226880 0.796219210
0.731369160 0.354114840 0.762961480
0.949041880 0.330828790 0.769784210
0.552985000 0.597343110 0.994632940
0.799316790 0.527998560 0.362129560
0.541201780 0.804574060 0.123371510
0.909205010 0.948801210 0.238914320
0.563836330 0.575369190 0.465527910
0.014010580 0.621043430 0.772413770
0.576850170 0.987946330 0.678697010
0.012002580 0.852906260 0.770146770
0.121445010 0.096643070 0.149379840
0.265215420 0.193518750 0.975881990
0.050070480 0.092690000 0.928869570
0.344448780 0.021582650 0.228022560
0.210823250 0.888621660 0.092960120
0.232210180 0.733060660 0.589323010
0.885801400 0.228472170 0.274629460
0.971879740 0.410173420 0.160470900
0.772142710 0.383735360 0.124037640
0.931609560 0.186921830 0.731508030
0.936107120 0.505770180 0.745894090
0.658563710 0.566483510 0.359597180
0.058469230 0.873904460 0.642185100
0.586523600 0.650491120 0.869475380
0.088149920 0.327944570 0.780648310
0.468080200 0.315475350 0.734611310
0.561012570 0.315897340 0.173059710
0.555349230 0.258896300 0.496003990
0.110801290 0.410575000 0.478566750
0.263465640 0.795105420 0.277675090
0.845378330 0.826685890 0.244448040
0.446525900 0.918546680 0.401715120
0.700942260 0.484115040 0.726006740
0.576901540 0.024008110 0.201395180
0.083118060 0.613545880 0.097311020
0.704042240 0.018625510 0.723435700
0.078342520 0.263637360 0.065952250
0.319102320 0.468262220 0.306948410
0.190489610 0.392651450 0.176267630
0.252908120 0.041385420 0.411352330
0.062808330 0.121475240 0.410249920
0.155889750 0.032250210 0.569912170
0.458924980 0.178993190 0.892493470
0.214359600 0.219697100 0.496334870
0.498301080 0.362134150 0.950069790
0.641776210 0.301140560 0.831295270
0.108783180 0.430763820 0.994652660
0.428821430 0.837020690 0.159566000
0.317325110 0.560178870 0.500613200
0.817085230 0.567230490 0.481896380
0.317870660 0.609276760 0.132197420
0.252735180 0.836495790 0.576490900
0.336113910 0.018613340 0.875413620
0.480022570 0.983595510 0.751180040
0.268395520 0.960227690 0.714636070
0.245607920 0.567315370 0.950063080
0.062531470 0.606495040 0.885923730
0.579340240 0.889274680 0.042813610
0.641278290 0.081459190 0.009535160
0.808393700 0.397424300 0.344113270
0.442666960 0.116796080 0.406223860
0.541386320 0.063715750 0.587793670
0.839362790 0.345759460 0.828723120
0.441000000 0.049169630 0.040851270
0.606891150 0.512762890 0.067519370
0.871901890 0.567922110 0.279195750
0.546655410 0.695009930 0.067459200
0.904407090 0.046804390 0.302276750
0.002579140 0.922232440 0.171941740
0.476119760 0.496078690 0.423683930
0.512252150 0.687866080 0.482036640
0.960280920 0.738394850 0.772659530
0.955199020 0.964016840 0.794214450
0.586715500 0.867936450 0.646372160
0.437092710 0.569139120 0.972762450
0.096246720 0.630336240 0.698070140
0.561112860 0.604794380 0.807084350
0.535543590 0.714984360 0.874420260
0.661511140 0.680405730 0.855756930
0.108745220 0.295139700 0.707484040
0.123609000 0.400827310 0.788096870
0.115139220 0.275042000 0.836896130
0.444427690 0.393992950 0.734886230
0.527032180 0.307136490 0.678710090
0.404113380 0.270101030 0.710266730
0.563637410 0.264958770 0.107169290
0.594211480 0.276369600 0.236617710
0.482851670 0.333801300 0.187873150
0.335231250 0.291115890 0.229565650
0.556313610 0.295387670 0.422472830
0.488763360 0.285593590 0.535523750
0.622151510 0.283000600 0.537042090
0.887135260 0.148722770 0.465806280
0.052102890 0.409341720 0.421247910
0.080305200 0.378933110 0.548078430
0.130933350 0.488518630 0.494000700
0.282382880 0.701148380 0.646024960
0.243391470 0.695032470 0.518129560
0.155357020 0.718604780 0.613047330
0.324161280 0.752082590 0.313697130
0.218638620 0.827925810 0.337619440
0.216965940 0.740469880 0.236694390
0.856677460 0.796856030 0.320604980
0.764370500 0.830461470 0.231051920
0.883043930 0.777760040 0.190887250
0.600407700 0.795019550 0.215790260
0.467075430 0.918306230 0.481282270
0.417530190 0.843746390 0.386241250
0.516963890 0.925398430 0.360305600
0.755598870 0.512310400 0.672208560
0.628378540 0.482487760 0.688016170
0.696518160 0.536195300 0.788887540
0.628781390 0.076595710 0.422728080
0.655175230 0.004328930 0.217192370
0.562088330 0.098184150 0.232697300
0.529866690 0.971194550 0.241174290
0.104227260 0.073387120 0.740588130
0.111464010 0.575645570 0.164111770
0.108189840 0.691310510 0.100874110
0.001258130 0.615404680 0.102090270
0.141454440 0.945979130 0.280671860
0.711271470 0.095352810 0.751337770
0.727152020 0.967414000 0.783195740
0.754607490 0.010070730 0.659245960
0.599898900 0.543055720 0.564895470
0.364449610 0.614984080 0.501608760
0.882778730 0.554651360 0.511075160
0.377373270 0.836250470 0.808697840
0.339931160 0.660006780 0.179115930
0.429751360 0.362075230 0.975891430
0.336834290 0.733524670 0.986122910
0.094068980 0.847343500 0.845897570
0.651645760 0.852003660 0.615852470
0.745759750 0.291908710 0.671276370
0.536543170 0.735718600 0.531402420
0.186269050 0.135962440 0.181158220
0.287096320 0.264600520 0.012793030
0.095556420 0.022713940 0.927416380
0.404279310 0.054552040 0.183561690
0.222151490 0.931082790 0.023563820
0.907132360 0.188454650 0.205825090
0.939671330 0.406693610 0.084350770
0.812022130 0.430823860 0.069879500
0.948993430 0.174826400 0.651499400
0.876456690 0.509224150 0.801997380
0.659636260 0.639228180 0.320449030
0.009312950 0.929114310 0.606719290
0.054694630 0.127548490 0.185986230
0.252289180 0.214157670 0.896447030
0.985340300 0.070984290 0.975550850
0.280968820 0.069680840 0.210869150
0.188518520 0.812141200 0.074039490
0.811288250 0.198313560 0.295636640
0.966875000 0.489451950 0.182762300
0.766485610 0.309184280 0.086747690
0.852248250 0.168193400 0.739967050
0.898563830 0.517088170 0.673441490
0.620184300 0.514580590 0.306944070
0.054335250 0.805092840 0.598402360
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
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.074626866 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.074626866 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.074626866 0.000000000 0.000000000 1.000000000
Length of vectors
0.074626866 0.074626866 0.074626866
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 366
number of dos NEDOS = 301 number of ions NIONS = 180
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 343000
max r-space proj IRMAX = 1621 max aug-charges IRDMAX= 4965
dimension x,y,z NGX = 70 NGY = 70 NGZ = 70
dimension x,y,z NGXF= 140 NGYF= 140 NGZF= 140
support grid NGXF= 140 NGYF= 140 NGZF= 140
ions per type = 31 26 39 84
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.68, 8.68 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.37, 17.37, 17.37 a.u.
SYSTEM = LKU21-V1, Si31C26O39H84 , Relax atom pos
POSCAR = LKU21-V1, Si31C26O39H84 , Relax atom pos
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. 21.85 21.85 21.85*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; 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
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 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= -0.410E-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 12.01 16.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.77 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 546.0000 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 = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.68E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 13.37 90.21
Fermi-wavevector in a.u.,A,eV,Ry = 0.998545 1.886976 13.566258 0.997092
Thomas-Fermi vector in A = 2.130775
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = T 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
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
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 93
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 : 2406.10
direct lattice vectors reciprocal lattice vectors
13.400000000 0.000000000 0.000000000 0.074626866 0.000000000 0.000000000
0.000000000 13.400000000 0.000000000 0.000000000 0.074626866 0.000000000
0.000000000 0.000000000 13.400000000 0.000000000 0.000000000 0.074626866
length of vectors
13.400000000 13.400000000 13.400000000 0.074626866 0.074626866 0.074626866
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.12977773 0.15995500 0.02156786
0.36631207 0.02689204 0.36454882
0.09089390 0.37670404 0.10674434
0.26089167 0.36469481 0.27092424
0.17023001 0.10562023 0.47441334
0.37760492 0.10588674 0.95246896
0.22380688 0.33356221 0.44198765
0.51971290 0.27892060 0.85794877
0.12485027 0.55146937 0.97710497
0.35536083 0.46840655 0.42695014
0.12105524 0.95781522 0.17255538
0.31979728 0.88879499 0.18441136
0.33483526 0.62573386 0.01191901
0.18777128 0.92601111 0.62935267
0.36902266 0.94350449 0.78300856
0.56204447 0.01551972 0.06351352
0.94841903 0.15086054 0.37339350
0.64098543 0.41742180 0.12998036
0.86357460 0.36212678 0.23512689
0.54376379 0.12219537 0.47926629
0.00851799 0.08122688 0.79621921
0.73136916 0.35411484 0.76296148
0.94904188 0.33082879 0.76978421
0.55298500 0.59734311 0.99463294
0.79931679 0.52799856 0.36212956
0.54120178 0.80457406 0.12337151
0.90920501 0.94880121 0.23891432
0.56383633 0.57536919 0.46552791
0.01401058 0.62104343 0.77241377
0.57685017 0.98794633 0.67869701
0.01200258 0.85290626 0.77014677
0.12144501 0.09664307 0.14937984
0.26521542 0.19351875 0.97588199
0.05007048 0.09269000 0.92886957
0.34444878 0.02158265 0.22802256
0.21082325 0.88862166 0.09296012
0.23221018 0.73306066 0.58932301
0.88580140 0.22847217 0.27462946
0.97187974 0.41017342 0.16047090
0.77214271 0.38373536 0.12403764
0.93160956 0.18692183 0.73150803
0.93610712 0.50577018 0.74589409
0.65856371 0.56648351 0.35959718
0.05846923 0.87390446 0.64218510
0.58652360 0.65049112 0.86947538
0.08814992 0.32794457 0.78064831
0.46808020 0.31547535 0.73461131
0.56101257 0.31589734 0.17305971
0.55534923 0.25889630 0.49600399
0.11080129 0.41057500 0.47856675
0.26346564 0.79510542 0.27767509
0.84537833 0.82668589 0.24444804
0.44652590 0.91854668 0.40171512
0.70094226 0.48411504 0.72600674
0.57690154 0.02400811 0.20139518
0.08311806 0.61354588 0.09731102
0.70404224 0.01862551 0.72343570
0.07834252 0.26363736 0.06595225
0.31910232 0.46826222 0.30694841
0.19048961 0.39265145 0.17626763
0.25290812 0.04138542 0.41135233
0.06280833 0.12147524 0.41024992
0.15588975 0.03225021 0.56991217
0.45892498 0.17899319 0.89249347
0.21435960 0.21969710 0.49633487
0.49830108 0.36213415 0.95006979
0.64177621 0.30114056 0.83129527
0.10878318 0.43076382 0.99465266
0.42882143 0.83702069 0.15956600
0.31732511 0.56017887 0.50061320
0.81708523 0.56723049 0.48189638
0.31787066 0.60927676 0.13219742
0.25273518 0.83649579 0.57649090
0.33611391 0.01861334 0.87541362
0.48002257 0.98359551 0.75118004
0.26839552 0.96022769 0.71463607
0.24560792 0.56731537 0.95006308
0.06253147 0.60649504 0.88592373
0.57934024 0.88927468 0.04281361
0.64127829 0.08145919 0.00953516
0.80839370 0.39742430 0.34411327
0.44266696 0.11679608 0.40622386
0.54138632 0.06371575 0.58779367
0.83936279 0.34575946 0.82872312
0.44100000 0.04916963 0.04085127
0.60689115 0.51276289 0.06751937
0.87190189 0.56792211 0.27919575
0.54665541 0.69500993 0.06745920
0.90440709 0.04680439 0.30227675
0.00257914 0.92223244 0.17194174
0.47611976 0.49607869 0.42368393
0.51225215 0.68786608 0.48203664
0.96028092 0.73839485 0.77265953
0.95519902 0.96401684 0.79421445
0.58671550 0.86793645 0.64637216
0.43709271 0.56913912 0.97276245
0.09624672 0.63033624 0.69807014
0.56111286 0.60479438 0.80708435
0.53554359 0.71498436 0.87442026
0.66151114 0.68040573 0.85575693
0.10874522 0.29513970 0.70748404
0.12360900 0.40082731 0.78809687
0.11513922 0.27504200 0.83689613
0.44442769 0.39399295 0.73488623
0.52703218 0.30713649 0.67871009
0.40411338 0.27010103 0.71026673
0.56363741 0.26495877 0.10716929
0.59421148 0.27636960 0.23661771
0.48285167 0.33380130 0.18787315
0.33523125 0.29111589 0.22956565
0.55631361 0.29538767 0.42247283
0.48876336 0.28559359 0.53552375
0.62215151 0.28300060 0.53704209
0.88713526 0.14872277 0.46580628
0.05210289 0.40934172 0.42124791
0.08030520 0.37893311 0.54807843
0.13093335 0.48851863 0.49400070
0.28238288 0.70114838 0.64602496
0.24339147 0.69503247 0.51812956
0.15535702 0.71860478 0.61304733
0.32416128 0.75208259 0.31369713
0.21863862 0.82792581 0.33761944
0.21696594 0.74046988 0.23669439
0.85667746 0.79685603 0.32060498
0.76437050 0.83046147 0.23105192
0.88304393 0.77776004 0.19088725
0.60040770 0.79501955 0.21579026
0.46707543 0.91830623 0.48128227
0.41753019 0.84374639 0.38624125
0.51696389 0.92539843 0.36030560
0.75559887 0.51231040 0.67220856
0.62837854 0.48248776 0.68801617
0.69651816 0.53619530 0.78888754
0.62878139 0.07659571 0.42272808
0.65517523 0.00432893 0.21719237
0.56208833 0.09818415 0.23269730
0.52986669 0.97119455 0.24117429
0.10422726 0.07338712 0.74058813
0.11146401 0.57564557 0.16411177
0.10818984 0.69131051 0.10087411
0.00125813 0.61540468 0.10209027
0.14145444 0.94597913 0.28067186
0.71127147 0.09535281 0.75133777
0.72715202 0.96741400 0.78319574
0.75460749 0.01007073 0.65924596
0.59989890 0.54305572 0.56489547
0.36444961 0.61498408 0.50160876
0.88277873 0.55465136 0.51107516
0.37737327 0.83625047 0.80869784
0.33993116 0.66000678 0.17911593
0.42975136 0.36207523 0.97589143
0.33683429 0.73352467 0.98612291
0.09406898 0.84734350 0.84589757
0.65164576 0.85200366 0.61585247
0.74575975 0.29190871 0.67127637
0.53654317 0.73571860 0.53140242
0.18626905 0.13596244 0.18115822
0.28709632 0.26460052 0.01279303
0.09555642 0.02271394 0.92741638
0.40427931 0.05455204 0.18356169
0.22215149 0.93108279 0.02356382
0.90713236 0.18845465 0.20582509
0.93967133 0.40669361 0.08435077
0.81202213 0.43082386 0.06987950
0.94899343 0.17482640 0.65149940
0.87645669 0.50922415 0.80199738
0.65963626 0.63922818 0.32044903
0.00931295 0.92911431 0.60671929
0.05469463 0.12754849 0.18598623
0.25228918 0.21415767 0.89644703
0.98534030 0.07098429 0.97555085
0.28096882 0.06968084 0.21086915
0.18851852 0.81214120 0.07403949
0.81128825 0.19831356 0.29563664
0.96687500 0.48945195 0.18276230
0.76648561 0.30918428 0.08674769
0.85224825 0.16819340 0.73996705
0.89856383 0.51708817 0.67344149
0.62018430 0.51458059 0.30694407
0.05433525 0.80509284 0.59840236
position of ions in cartesian coordinates (Angst):
1.73902158 2.14339700 0.28900932
4.90858174 0.36035334 4.88495419
1.21797826 5.04783414 1.43037416
3.49594838 4.88691045 3.63038482
2.28108213 1.41531108 6.35713876
5.05990593 1.41888232 12.76308406
2.99901219 4.46973361 5.92263451
6.96415286 3.73753604 11.49651352
1.67299362 7.38968956 13.09320660
4.76183512 6.27664777 5.72113188
1.62214022 12.83472395 2.31224209
4.28528355 11.90985287 2.47111222
4.48679248 8.38483372 0.15971473
2.51613515 12.40854887 8.43332578
4.94490364 12.64296017 10.49231470
7.53139590 0.20796425 0.85108117
12.70881500 2.02153124 5.00347290
8.58920476 5.59345212 1.74173682
11.57189964 4.85249885 3.15070033
7.28643479 1.63741796 6.42216829
0.11414107 1.08844019 10.66933741
9.80034674 4.74513886 10.22368383
12.71716119 4.43310579 10.31510841
7.40999900 8.00439767 13.32808140
10.71084499 7.07518070 4.85253610
7.25210385 10.78129240 1.65317823
12.18334713 12.71393621 3.20145189
7.55540682 7.70994715 6.23807399
0.18774177 8.32198196 10.35034452
7.72979228 13.23848082 9.09453993
0.16083457 11.42894388 10.31996672
1.62736313 1.29501714 2.00168986
3.55388663 2.59315125 13.07681867
0.67094443 1.24204600 12.44685224
4.61561365 0.28920751 3.05550230
2.82503155 11.90753024 1.24566561
3.11161641 9.82301284 7.89692833
11.86973876 3.06152708 3.68003476
13.02318852 5.49632383 2.15031006
10.34671231 5.14205382 1.66210438
12.48356810 2.50475252 9.80220760
12.54383541 6.77732041 9.99498081
8.82475371 7.59087903 4.81860221
0.78348768 11.71031976 8.60528034
7.85941624 8.71658101 11.65097009
1.18120893 4.39445724 10.46068735
6.27227468 4.22736969 9.84379155
7.51756844 4.23302436 2.31900011
7.44167968 3.46921042 6.64645347
1.48473729 5.50170500 6.41279445
3.53043958 10.65441263 3.72084621
11.32806962 11.07759093 3.27560374
5.98344706 12.30852551 5.38298261
9.39262628 6.48714154 9.72849032
7.73048064 0.32170867 2.69869541
1.11378200 8.22151479 1.30396767
9.43416602 0.24958183 9.69403838
1.04978977 3.53274062 0.88376015
4.27597109 6.27471375 4.11310869
2.55256077 5.26152943 2.36198624
3.38896881 0.55456463 5.51212122
0.84163162 1.62776822 5.49734893
2.08892265 0.43215281 7.63682308
6.14959473 2.39850875 11.95941250
2.87241864 2.94394114 6.65088726
6.67723447 4.85259761 12.73093519
8.59980121 4.03528350 11.13935662
1.45769461 5.77223519 13.32834564
5.74620716 11.21607725 2.13818440
4.25215647 7.50639686 6.70821688
10.94894208 7.60088857 6.45741149
4.25946684 8.16430858 1.77144543
3.38665141 11.20904359 7.72497806
4.50392639 0.24941876 11.73054251
6.43230244 13.18017983 10.06581254
3.59649997 12.86705105 9.57612334
3.29114613 7.60202596 12.73084527
0.83792170 8.12703354 11.87137798
7.76315922 11.91628071 0.57370237
8.59312909 1.09155315 0.12777114
10.83247558 5.32548562 4.61111782
5.93173726 1.56506747 5.44339972
7.25457669 0.85379105 7.87643518
11.24746139 4.63317676 11.10488981
5.90940000 0.65887304 0.54740702
8.13234141 6.87102273 0.90475956
11.68348533 7.61015627 3.74122305
7.32518249 9.31313306 0.90395328
12.11905501 0.62717883 4.05050845
0.03456048 12.35791470 2.30401932
6.38000478 6.64745445 5.67736466
6.86417881 9.21740547 6.45929098
12.86776433 9.89449099 10.35363770
12.79966687 12.91782566 10.64247363
7.86198770 11.63034843 8.66138694
5.85704231 7.62646421 13.03501683
1.28970605 8.44650562 9.35413988
7.51891232 8.10424469 10.81493029
7.17628411 9.58079042 11.71723148
8.86424928 9.11743678 11.46714286
1.45718595 3.95487198 9.48028614
1.65636060 5.37108595 10.56049806
1.54286555 3.68556280 11.21440814
5.95533105 5.27950553 9.84747548
7.06223121 4.11562897 9.09471521
5.41511929 3.61935380 9.51757418
7.55274129 3.55044752 1.43606849
7.96243383 3.70335264 3.17067731
6.47021238 4.47293742 2.51750021
4.49209875 3.90095293 3.07617971
7.45460237 3.95819478 5.66113592
6.54942902 3.82695411 7.17601825
8.33683023 3.79220804 7.19636401
11.88761248 1.99288512 6.24180415
0.69817873 5.48517905 5.64472199
1.07608968 5.07770367 7.34425096
1.75450689 6.54614964 6.61960938
3.78393059 9.39538829 8.65673446
3.26144570 9.31343510 6.94293610
2.08178407 9.62930405 8.21483422
4.34376115 10.07790671 4.20354154
2.92975751 11.09420585 4.52410050
2.90734360 9.92229639 3.17170483
11.47947796 10.67787080 4.29610673
10.24256470 11.12818370 3.09609573
11.83278866 10.42198454 2.55788915
8.04546318 10.65326197 2.89158948
6.25881076 12.30530348 6.44918242
5.59490455 11.30620163 5.17563275
6.92731613 12.40033896 4.82809504
10.12502486 6.86495936 9.00759470
8.42027244 6.46533598 9.21941668
9.33334334 7.18501702 10.57109304
8.42567063 1.02638251 5.66455627
8.77934808 0.05800766 2.91037776
7.53198362 1.31566761 3.11814382
7.10021365 13.01400697 3.23173549
1.39664528 0.98338741 9.92388094
1.49361773 7.71365064 2.19909772
1.44974386 9.26356083 1.35171307
0.01685894 8.24642271 1.36800962
1.89548950 12.67612034 3.76100292
9.53103770 1.27772765 10.06792612
9.74383707 12.96334760 10.49482292
10.11174037 0.13494778 8.83389586
8.03864526 7.27694665 7.56959930
4.88362477 8.24078667 6.72155738
11.82923498 7.43232822 6.84840714
5.05680182 11.20575630 10.83655106
4.55507754 8.84409085 2.40015346
5.75866822 4.85180808 13.07694516
4.51357949 9.82923058 13.21404699
1.26052433 11.35440290 11.33502744
8.73205318 11.41684904 8.25242310
9.99318065 3.91157671 8.99510336
7.18967848 9.85862924 7.12079243
2.49600527 1.82189670 2.42752015
3.84709069 3.54564697 0.17142660
1.28045603 0.30436680 12.42737949
5.41734275 0.73099734 2.45972665
2.97682997 12.47650939 0.31575519
12.15557362 2.52529231 2.75805621
12.59159582 5.44969437 1.13030032
10.88109654 5.77303972 0.93638530
12.71651196 2.34267376 8.73009196
11.74451965 6.82360361 10.74676489
8.83912588 8.56565761 4.29401700
0.12479353 12.45013175 8.13003849
0.73290804 1.70914977 2.49221548
3.38067501 2.86971278 12.01239020
13.20356002 0.95118949 13.07238139
3.76498219 0.93372326 2.82564661
2.52614817 10.88269208 0.99212917
10.87126255 2.65740170 3.96153098
12.95612500 6.55865613 2.44901482
10.27090717 4.14306935 1.16241905
11.42012655 2.25379156 9.91555847
12.04075532 6.92898148 9.02411597
8.31046962 6.89537991 4.11305054
0.72809235 10.78824406 8.01859162
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 43723
maximum and minimum number of plane-waves per node : 43723 43723
maximum number of plane-waves: 43723
maximum index in each direction:
IXMAX= 21 IYMAX= 21 IZMAX= 21
IXMIN= -21 IYMIN= -21 IZMIN= -21
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 90 to avoid them
WARNING: aliasing errors must be expected set NGY to 90 to avoid them
WARNING: aliasing errors must be expected set NGZ to 90 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 249807. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 18033. kBytes
fftplans : 32691. kBytes
grid : 80861. kBytes
one-center: 552. kBytes
wavefun : 87670. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 43 NGY = 43 NGZ = 43
(NGX =140 NGY =140 NGZ =140)
gives a total of 79507 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 546.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1534
Maximum index for augmentation-charges 1655 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.132
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 732
total energy-change (2. order) : 0.2977612E+04 (-0.2130506E+05)
number of electron 546.0000000 magnetization
augmentation part 546.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 431.76271002
Ewald energy TEWEN = -7383.13894052
-Hartree energ DENC = -15091.09917551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1340.33144413
PAW double counting = 19248.09889729 -18788.40560158
entropy T*S EENTRO = 0.00461977
eigenvalues EBANDS = -1706.75737406
atomic energy EATOM = 24926.81574298
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2977.61232252 eV
energy without entropy = 2977.60770275 energy(sigma->0) = 2977.61078260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 915
total energy-change (2. order) :-0.3732094E+04 (-0.3618164E+04)
number of electron 546.0000000 magnetization
augmentation part 546.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 431.76271002
Ewald energy TEWEN = -7383.13894052
-Hartree energ DENC = -15091.09917551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1340.33144413
PAW double counting = 19248.09889729 -18788.40560158
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5438.85850449
atomic energy EATOM = 24926.81574298
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -754.48183186 eV
energy without entropy = -754.49342768 energy(sigma->0) = -754.48569714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 879
total energy-change (2. order) :-0.4109158E+03 (-0.4082551E+03)
number of electron 546.0000000 magnetization
augmentation part 546.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 431.76271002
Ewald energy TEWEN = -7383.13894052
-Hartree energ DENC = -15091.09917551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1340.33144413
PAW double counting = 19248.09889729 -18788.40560158
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5849.77425588
atomic energy EATOM = 24926.81574298
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1165.39758325 eV
energy without entropy = -1165.40917906 energy(sigma->0) = -1165.40144852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 897
total energy-change (2. order) :-0.1073324E+02 (-0.1070060E+02)
number of electron 546.0000000 magnetization
augmentation part 546.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 431.76271002
Ewald energy TEWEN = -7383.13894052
-Hartree energ DENC = -15091.09917551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1340.33144413
PAW double counting = 19248.09889729 -18788.40560158
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5860.50749490
atomic energy EATOM = 24926.81574298
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1176.13082228 eV
energy without entropy = -1176.14241809 energy(sigma->0) = -1176.13468755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 906
total energy-change (2. order) :-0.3108106E+00 (-0.3104759E+00)
number of electron 546.0000057 magnetization
augmentation part 31.1434596 magnetization
Broyden mixing:
rms(total) = 0.73819E+01 rms(broyden)= 0.73778E+01
rms(prec ) = 0.86150E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 431.76271002
Ewald energy TEWEN = -7383.13894052
-Hartree energ DENC = -15091.09917551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1340.33144413
PAW double counting = 19248.09889729 -18788.40560158
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5860.81830550
atomic energy EATOM = 24926.81574298
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1176.44163287 eV
energy without entropy = -1176.45322868 energy(sigma->0) = -1176.44549814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 843
total energy-change (2. order) : 0.1284868E+03 (-0.4397513E+02)
number of electron 546.0000042 magnetization
augmentation part 24.2327454 magnetization
Broyden mixing:
rms(total) = 0.35527E+01 rms(broyden)= 0.35508E+01
rms(prec ) = 0.37968E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1104
1.1104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 431.76271002
Ewald energy TEWEN = -7383.13894052
-Hartree energ DENC = -16231.53329838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1414.75858704
PAW double counting = 33311.21913721 -32867.51341030
entropy T*S EENTRO = 0.03483156
eigenvalues EBANDS = -4650.36021674
atomic energy EATOM = 24926.81574298
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1047.95485713 eV
energy without entropy = -1047.98968868 energy(sigma->0) = -1047.96646765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 933
total energy-change (2. order) : 0.6954469E+01 (-0.2556708E+01)
number of electron 546.0000041 magnetization
augmentation part 23.6481470 magnetization
Broyden mixing:
rms(total) = 0.16442E+01 rms(broyden)= 0.16439E+01
rms(prec ) = 0.18017E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2489
1.2489 1.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 431.76271002
Ewald energy TEWEN = -7383.13894052
-Hartree energ DENC = -16460.11420161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1431.51676125
PAW double counting = 47888.02308944 -47444.21280727
entropy T*S EENTRO = 0.03901215
eigenvalues EBANDS = -4431.69175444
atomic energy EATOM = 24926.81574298
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1041.00038799 eV
energy without entropy = -1041.03940014 energy(sigma->0) = -1041.01339204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 879
total energy-change (2. order) : 0.2189004E+01 (-0.5391031E+00)
number of electron 546.0000043 magnetization
augmentation part 23.9055845 magnetization
Broyden mixing:
rms(total) = 0.65991E+00 rms(broyden)= 0.65981E+00
rms(prec ) = 0.75307E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4484
2.2125 1.0663 1.0663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 431.76271002
Ewald energy TEWEN = -7383.13894052
-Hartree energ DENC = -16585.60032862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1441.09380252
PAW double counting = 55099.55220660 -54655.69425808
entropy T*S EENTRO = 0.03932420
eigenvalues EBANDS = -4313.64164263
atomic energy EATOM = 24926.81574298
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1038.81138351 eV
energy without entropy = -1038.85070771 energy(sigma->0) = -1038.82449158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 915
total energy-change (2. order) : 0.5198777E+00 (-0.1427163E+00)
number of electron 546.0000042 magnetization
augmentation part 23.7133038 magnetization
Broyden mixing:
rms(total) = 0.16704E+00 rms(broyden)= 0.16688E+00
rms(prec ) = 0.21788E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3783
2.3133 1.2953 0.9523 0.9523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 431.76271002
Ewald energy TEWEN = -7383.13894052
-Hartree energ DENC = -16712.97401876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1449.93310876
PAW double counting = 59640.29869398 -59197.01301053
entropy T*S EENTRO = 0.02412801
eigenvalues EBANDS = -4193.99991979
atomic energy EATOM = 24926.81574298
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1038.29150585 eV
energy without entropy = -1038.31563386 energy(sigma->0) = -1038.29954852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 879
total energy-change (2. order) :-0.2660150E-02 (-0.1988987E-01)
number of electron 546.0000043 magnetization
augmentation part 23.7316935 magnetization
Broyden mixing:
rms(total) = 0.97896E-01 rms(broyden)= 0.97856E-01
rms(prec ) = 0.13581E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3706
2.2840 1.5758 1.0147 1.0147 0.9639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 431.76271002
Ewald energy TEWEN = -7383.13894052
-Hartree energ DENC = -16731.06110864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1450.86014205
PAW double counting = 59962.12880113 -59518.69766496
entropy T*S EENTRO = 0.02480898
eigenvalues EBANDS = -4176.98865706
atomic energy EATOM = 24926.81574298
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1038.29416600 eV
energy without entropy = -1038.31897498 energy(sigma->0) = -1038.30243566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.4403516E-02 (-0.6899430E-02)
number of electron 546.0000043 magnetization
augmentation part 23.7564867 magnetization
Broyden mixing:
rms(total) = 0.47049E-01 rms(broyden)= 0.47023E-01
rms(prec ) = 0.76379E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4222
2.2729 2.2729 1.0705 1.0705 0.9231 0.9231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 431.76271002
Ewald energy TEWEN = -7383.13894052
-Hartree energ DENC = -16743.47393630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1451.28587662
PAW double counting = 59799.39251495 -59355.84766576
entropy T*S EENTRO = 0.02481892
eigenvalues EBANDS = -4165.11969044
atomic energy EATOM = 24926.81574298
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1038.29856951 eV
energy without entropy = -1038.32338843 energy(sigma->0) = -1038.30684249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 906
total energy-change (2. order) : 0.1479244E-02 (-0.1850751E-02)
number of electron 546.0000043 magnetization
augmentation part 23.7492198 magnetization
Broyden mixing:
rms(total) = 0.23864E-01 rms(broyden)= 0.23856E-01
rms(prec ) = 0.42170E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4790
2.6756 2.4590 1.1349 1.1349 0.9648 0.9921 0.9921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 431.76271002
Ewald energy TEWEN = -7383.13894052
-Hartree energ DENC = -16755.36916041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1451.75570396
PAW double counting = 59726.81423527 -59283.22674931
entropy T*S EENTRO = 0.02485636
eigenvalues EBANDS = -4153.73548863
atomic energy EATOM = 24926.81574298
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1038.29709027 eV
energy without entropy = -1038.32194663 energy(sigma->0) = -1038.30537573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------