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 2025.07.10 19:25:08
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 = (C66N6O15H31)2 (P1)_PMDAODA_6_MT
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 = 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 = 0.77 0.75 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 N 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 = 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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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 C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (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: (C66N6O15H31)2 (P1)_PMDAODA_6_MT
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 0.153 0.782 0.212- 146 1.22 133 1.40 2 1.49
2 0.073 0.732 0.251- 8 1.39 3 1.40 1 1.49
3 0.106 0.661 0.305- 5 1.39 2 1.40 4 1.50
4 0.208 0.663 0.303- 147 1.22 133 1.40 3 1.50
5 0.048 0.598 0.346- 175 1.09 3 1.39 6 1.39
6 0.956 0.610 0.328- 5 1.39 7 1.40 10 1.48
7 0.923 0.680 0.273- 8 1.39 6 1.40 9 1.49
8 0.981 0.745 0.234- 176 1.09 7 1.39 2 1.39
9 0.824 0.666 0.259- 148 1.22 134 1.42 7 1.49
10 0.878 0.550 0.352- 149 1.22 134 1.42 6 1.48
11 0.719 0.535 0.295- 16 1.40 12 1.40 134 1.42
12 0.723 0.440 0.284- 177 1.09 13 1.38 11 1.40
13 0.644 0.390 0.274- 178 1.09 12 1.38 14 1.40
14 0.559 0.433 0.278- 145 1.37 15 1.40 13 1.40
15 0.554 0.528 0.285- 179 1.09 16 1.40 14 1.40
16 0.634 0.578 0.294- 180 1.09 15 1.40 11 1.40
17 0.398 0.391 0.257- 145 1.38 18 1.40 22 1.40
18 0.373 0.450 0.187- 181 1.09 19 1.39 17 1.40
19 0.282 0.455 0.160- 182 1.09 18 1.39 20 1.40
20 0.216 0.402 0.204- 19 1.40 21 1.40 135 1.43
21 0.241 0.344 0.275- 183 1.08 22 1.39 20 1.40
22 0.332 0.338 0.301- 184 1.09 21 1.39 17 1.40
23 0.081 0.481 0.134- 151 1.22 135 1.42 24 1.49
24 0.987 0.453 0.110- 30 1.40 25 1.40 23 1.49
25 0.975 0.362 0.136- 27 1.39 24 1.40 26 1.49
26 0.062 0.330 0.178- 152 1.22 135 1.43 25 1.49
27 0.894 0.316 0.124- 185 1.09 25 1.39 28 1.40
28 0.824 0.367 0.086- 29 1.39 27 1.40 32 1.48
29 0.835 0.458 0.061- 30 1.39 28 1.39 31 1.49
30 0.917 0.504 0.071- 186 1.09 29 1.39 24 1.40
31 0.746 0.492 0.026- 153 1.22 136 1.43 29 1.49
32 0.727 0.341 0.070- 154 1.22 136 1.42 28 1.48
33 0.588 0.426 0.014- 34 1.40 38 1.41 136 1.43
34 0.534 0.347 0.009- 187 1.09 35 1.39 33 1.40
35 0.443 0.351 0.982- 188 1.09 34 1.39 36 1.40
36 0.404 0.434 0.959- 150 1.38 37 1.39 35 1.40
37 0.455 0.514 0.969- 189 1.09 38 1.39 36 1.39
38 0.546 0.510 0.997- 190 1.08 37 1.39 33 1.41
39 0.265 0.375 0.895- 150 1.38 44 1.40 40 1.40
40 0.299 0.318 0.827- 191 1.09 41 1.39 39 1.40
41 0.243 0.251 0.790- 192 1.09 40 1.39 42 1.40
42 0.153 0.240 0.820- 41 1.40 43 1.40 137 1.42
43 0.119 0.299 0.887- 193 1.09 44 1.39 42 1.40
44 0.175 0.366 0.924- 194 1.09 43 1.39 39 1.40
45 0.089 0.151 0.689- 156 1.22 137 1.42 46 1.49
46 0.013 0.084 0.680- 52 1.39 47 1.40 45 1.49
47 0.982 0.063 0.767- 49 1.39 46 1.40 48 1.49
48 0.032 0.120 0.834- 157 1.22 137 1.42 47 1.49
49 0.911 0.002 0.782- 195 1.09 47 1.39 50 1.40
50 0.872 0.966 0.703- 49 1.40 51 1.40 54 1.49
51 0.901 0.991 0.616- 52 1.39 50 1.40 53 1.49
52 0.973 0.050 0.602- 196 1.09 51 1.39 46 1.39
53 0.840 0.946 0.548- 158 1.22 138 1.42 51 1.49
54 0.791 0.906 0.694- 159 1.22 138 1.42 50 1.49
55 0.702 0.843 0.561- 60 1.40 56 1.41 138 1.43
56 0.668 0.864 0.474- 197 1.08 57 1.39 55 1.41
57 0.597 0.812 0.437- 198 1.09 56 1.39 58 1.40
58 0.559 0.741 0.486- 155 1.38 59 1.40 57 1.40
59 0.592 0.721 0.573- 199 1.09 60 1.39 58 1.40
60 0.664 0.771 0.610- 200 1.09 59 1.39 55 1.40
61 0.425 0.645 0.492- 155 1.39 66 1.39 62 1.40
62 0.364 0.695 0.544- 201 1.09 63 1.39 61 1.40
63 0.287 0.652 0.579- 202 1.09 62 1.39 64 1.40
64 0.273 0.559 0.564- 63 1.40 65 1.40 139 1.42
65 0.338 0.509 0.516- 203 1.09 66 1.39 64 1.40
66 0.414 0.552 0.480- 204 1.09 65 1.39 61 1.39
67 0.148 0.532 0.679- 161 1.22 139 1.42 68 1.49
68 0.065 0.472 0.680- 74 1.40 69 1.40 67 1.49
69 0.065 0.421 0.600- 71 1.39 68 1.40 70 1.48
70 0.144 0.450 0.543- 162 1.22 139 1.41 69 1.48
71 0.001 0.354 0.581- 205 1.09 69 1.39 72 1.39
72 0.936 0.342 0.649- 71 1.39 73 1.40 76 1.48
73 0.933 0.396 0.728- 74 1.39 72 1.40 75 1.49
74 0.998 0.462 0.747- 206 1.09 73 1.39 68 1.40
75 0.853 0.366 0.783- 163 1.23 140 1.41 73 1.49
76 0.863 0.273 0.654- 164 1.22 140 1.42 72 1.48
77 0.733 0.244 0.759- 78 1.40 82 1.40 140 1.42
78 0.727 0.150 0.740- 207 1.09 79 1.39 77 1.40
79 0.647 0.103 0.757- 208 1.09 78 1.39 80 1.39
80 0.572 0.149 0.792- 160 1.39 79 1.39 81 1.39
81 0.578 0.241 0.813- 209 1.09 82 1.39 80 1.39
82 0.658 0.289 0.797- 210 1.09 81 1.39 77 1.40
83 0.460 0.085 0.889- 160 1.38 88 1.40 84 1.40
84 0.513 0.099 0.966- 211 1.09 85 1.39 83 1.40
85 0.476 0.081 0.052- 212 1.09 84 1.39 86 1.40
86 0.388 0.047 0.060- 85 1.40 87 1.40 141 1.42
87 0.335 0.032 0.982- 213 1.09 88 1.39 86 1.40
88 0.371 0.051 0.897- 214 1.09 87 1.39 83 1.40
89 0.404 0.994 0.221- 166 1.23 141 1.41 90 1.48
90 0.342 0.990 0.300- 96 1.39 91 1.40 89 1.48
91 0.254 0.010 0.271- 93 1.39 90 1.40 92 1.49
92 0.259 0.041 0.174- 167 1.22 141 1.43 91 1.49
93 0.178 0.997 0.326- 215 1.09 91 1.39 94 1.40
94 0.198 0.964 0.413- 93 1.40 95 1.40 98 1.48
95 0.287 0.953 0.445- 96 1.39 94 1.40 97 1.48
96 0.363 0.964 0.389- 216 1.09 95 1.39 90 1.39
97 0.283 0.922 0.541- 168 1.22 142 1.42 95 1.48
98 0.136 0.929 0.484- 169 1.22 142 1.43 94 1.48
99 0.156 0.866 0.642- 100 1.40 104 1.40 142 1.42
100 0.077 0.813 0.640- 217 1.09 101 1.39 99 1.40
101 0.042 0.777 0.720- 218 1.09 100 1.39 102 1.39
102 0.085 0.793 0.803- 165 1.39 103 1.39 101 1.39
103 0.167 0.841 0.805- 219 1.09 102 1.39 104 1.40
104 0.202 0.879 0.725- 220 1.09 103 1.40 99 1.40
105 0.000 0.811 0.941- 110 1.39 106 1.40 165 1.40
106 0.918 0.779 0.976- 221 1.09 105 1.40 107 1.40
107 0.870 0.829 0.040- 222 1.09 106 1.40 108 1.40
108 0.905 0.913 0.069- 109 1.40 107 1.40 143 1.43
109 0.986 0.946 0.033- 223 1.09 110 1.39 108 1.40
110 0.034 0.895 0.969- 224 1.09 105 1.39 109 1.39
111 0.904 0.019 0.203- 171 1.22 143 1.42 112 1.49
112 0.831 0.067 0.254- 118 1.39 113 1.40 111 1.49
113 0.747 0.033 0.226- 115 1.39 112 1.40 114 1.49
114 0.763 0.970 0.148- 172 1.22 143 1.42 113 1.49
115 0.665 0.059 0.266- 225 1.09 116 1.39 113 1.39
116 0.674 0.126 0.334- 115 1.39 117 1.40 120 1.49
117 0.758 0.165 0.357- 118 1.39 116 1.40 119 1.48
118 0.840 0.135 0.319- 226 1.09 112 1.39 117 1.39
119 0.741 0.239 0.423- 173 1.22 144 1.43 117 1.48
120 0.602 0.169 0.390- 174 1.22 144 1.42 116 1.49
121 0.603 0.294 0.508- 126 1.40 122 1.40 144 1.42
122 0.528 0.262 0.558- 227 1.09 123 1.39 121 1.40
123 0.487 0.318 0.622- 228 1.09 122 1.39 124 1.40
124 0.520 0.406 0.638- 170 1.38 125 1.40 123 1.40
125 0.593 0.439 0.586- 229 1.09 126 1.40 124 1.40
126 0.634 0.383 0.521- 230 1.09 125 1.40 121 1.40
127 0.505 0.537 0.738- 170 1.39 132 1.40 128 1.40
128 0.438 0.603 0.755- 231 1.09 129 1.39 127 1.40
129 0.463 0.685 0.796- 232 1.09 128 1.39 130 1.40
130 0.553 0.701 0.822- 236 1.09 129 1.40 131 1.40
131 0.618 0.634 0.806- 233 1.09 132 1.39 130 1.40
132 0.595 0.552 0.765- 234 1.09 131 1.39 127 1.40
133 0.230 0.738 0.248- 235 1.02 4 1.40 1 1.40
134 0.802 0.584 0.305- 9 1.42 11 1.42 10 1.42
135 0.124 0.405 0.174- 23 1.42 26 1.43 20 1.43
136 0.682 0.420 0.036- 32 1.42 31 1.43 33 1.43
137 0.096 0.172 0.782- 45 1.42 48 1.42 42 1.42
138 0.775 0.895 0.599- 54 1.42 53 1.42 55 1.43
139 0.192 0.515 0.595- 70 1.41 67 1.42 64 1.42
140 0.813 0.292 0.735- 75 1.41 76 1.42 77 1.42
141 0.352 0.029 0.148- 89 1.41 86 1.42 92 1.43
142 0.190 0.906 0.561- 97 1.42 99 1.42 98 1.43
143 0.859 0.965 0.137- 111 1.42 114 1.42 108 1.43
144 0.647 0.236 0.444- 120 1.42 121 1.42 119 1.43
145 0.487 0.373 0.282- 14 1.37 17 1.38
146 0.155 0.846 0.160- 1 1.22
147 0.262 0.611 0.338- 4 1.22
148 0.771 0.713 0.215- 9 1.22
149 0.879 0.484 0.403- 10 1.22
150 0.315 0.445 0.933- 39 1.38 36 1.38
151 0.116 0.556 0.122- 23 1.22
152 0.077 0.255 0.211- 26 1.22
153 0.732 0.568 0.994- 31 1.22
154 0.694 0.266 0.084- 32 1.22
155 0.494 0.688 0.443- 58 1.38 61 1.39
156 0.135 0.184 0.628- 45 1.22
157 0.021 0.126 0.916- 48 1.22
158 0.842 0.953 0.466- 53 1.22
159 0.746 0.873 0.756- 54 1.22
160 0.491 0.102 0.802- 83 1.38 80 1.39
161 0.175 0.583 0.739- 67 1.22
162 0.162 0.424 0.466- 70 1.22
163 0.826 0.397 0.855- 75 1.23
164 0.850 0.209 0.603- 76 1.22
165 0.046 0.754 0.880- 102 1.39 105 1.40
166 0.483 0.967 0.217- 89 1.23
167 0.199 0.071 0.126- 92 1.22
168 0.347 0.912 0.594- 97 1.22
169 0.054 0.919 0.477- 98 1.22
170 0.473 0.455 0.703- 124 1.38 127 1.39
171 0.986 0.023 0.216- 111 1.22
172 0.706 0.933 0.100- 114 1.22
173 0.796 0.295 0.451- 119 1.22
174 0.521 0.151 0.392- 120 1.22
175 0.074 0.541 0.386- 5 1.09
176 0.956 0.799 0.190- 8 1.09
177 0.788 0.406 0.284- 12 1.09
178 0.646 0.317 0.264- 13 1.09
179 0.488 0.562 0.287- 15 1.09
180 0.630 0.652 0.301- 16 1.09
181 0.424 0.490 0.151- 18 1.09
182 0.264 0.499 0.104- 19 1.09
183 0.191 0.303 0.311- 21 1.08
184 0.353 0.292 0.355- 22 1.09
185 0.885 0.245 0.144- 27 1.09
186 0.926 0.575 0.051- 30 1.09
187 0.563 0.281 0.025- 34 1.09
188 0.403 0.288 0.979- 35 1.09
189 0.424 0.579 0.954- 37 1.09
190 0.584 0.573 0.003- 38 1.08
191 0.368 0.327 0.802- 40 1.09
192 0.269 0.206 0.737- 41 1.09
193 0.049 0.292 0.911- 43 1.09
194 0.149 0.413 0.976- 44 1.09
195 0.886 0.985 0.850- 49 1.09
196 0.994 0.070 0.534- 52 1.09
197 0.697 0.919 0.435- 56 1.08
198 0.572 0.828 0.369- 57 1.09
199 0.562 0.666 0.613- 59 1.09
200 0.688 0.754 0.677- 60 1.09
201 0.375 0.767 0.557- 62 1.09
202 0.238 0.691 0.619- 63 1.09
203 0.328 0.436 0.505- 65 1.09
204 0.464 0.513 0.441- 66 1.09
205 0.002 0.314 0.519- 71 1.09
206 0.997 0.503 0.809- 74 1.09
207 0.785 0.115 0.712- 78 1.09
208 0.642 0.030 0.743- 79 1.09
209 0.520 0.277 0.841- 81 1.09
210 0.662 0.361 0.813- 82 1.09
211 0.583 0.123 0.961- 84 1.09
212 0.518 0.093 0.112- 85 1.09
213 0.266 0.006 0.988- 87 1.09
214 0.331 0.041 0.835- 88 1.09
215 0.109 0.008 0.302- 93 1.09
216 0.432 0.952 0.412- 96 1.09
217 0.042 0.801 0.576- 100 1.09
218 0.980 0.737 0.719- 101 1.09
219 0.205 0.849 0.869- 103 1.09
220 0.265 0.917 0.727- 104 1.09
221 0.891 0.714 0.952- 106 1.09
222 0.806 0.803 0.067- 107 1.09
223 0.014 0.011 0.055- 109 1.09
224 0.098 0.922 0.943- 110 1.09
225 0.600 0.030 0.247- 115 1.09
226 0.905 0.163 0.339- 118 1.09
227 0.503 0.193 0.548- 122 1.09
228 0.429 0.294 0.661- 123 1.09
229 0.618 0.508 0.595- 125 1.09
230 0.690 0.409 0.481- 126 1.09
231 0.368 0.589 0.736- 128 1.09
232 0.411 0.737 0.808- 129 1.09
233 0.689 0.644 0.828- 131 1.09
234 0.646 0.499 0.754- 132 1.09
235 0.295 0.754 0.231- 133 1.02
236 0.572 0.765 0.853- 130 1.09
LATTYP: Found a base centered orthorhombic cell.
ALAT = 20.7383896325
B/A-ratio = 1.0050125312
C/A-ratio = 0.7088789786
Lattice vectors:
A1 = ( 14.7010084600, -0.0367525200, 0.0000000000)
A2 = ( -0.0367525200, 14.7010084600, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 14.7010084600)
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
base centered orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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
base centered orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 : 3177.1569
direct lattice vectors reciprocal lattice vectors
14.701008460 -0.036752520 0.000000000 0.068022969 0.000170057 0.000000000
-0.036752520 14.701008460 0.000000000 0.000170057 0.068022969 0.000000000
0.000000000 0.000000000 14.701008460 0.000000000 0.000000000 0.068022544
length of vectors
14.701054401 14.701054401 14.701008460 0.068023182 0.068023182 0.068022544
position of ions in fractional coordinates (direct lattice)
0.153320530 0.781943210 0.212336670
0.073304610 0.732209910 0.251080340
0.105973430 0.660860840 0.305399860
0.207688390 0.662810340 0.302878210
0.048300300 0.597737450 0.346369780
0.956192140 0.609611870 0.327589170
0.923354830 0.680432030 0.272868410
0.980930050 0.744988130 0.234069410
0.823763960 0.666353080 0.258747950
0.878479690 0.549846140 0.352453590
0.718607700 0.535053940 0.294684580
0.722956370 0.440314370 0.283571630
0.643788020 0.390072410 0.274284750
0.558662970 0.432784330 0.277592660
0.553716690 0.527622390 0.284756710
0.633794830 0.578353410 0.293552370
0.397838510 0.390943890 0.257123920
0.372891870 0.450128480 0.187352410
0.282227490 0.454804920 0.160389480
0.215985630 0.401509910 0.203738480
0.241472700 0.343744010 0.275368260
0.332154300 0.338097820 0.301234990
0.081113750 0.481338840 0.133871050
0.986803830 0.453144700 0.110273250
0.975411040 0.362249210 0.136077480
0.061669380 0.329863280 0.178132150
0.893660200 0.315794840 0.123934450
0.823699990 0.367453580 0.086182270
0.834870150 0.458217610 0.060914930
0.917068640 0.504297850 0.071200410
0.746446140 0.492455520 0.025801610
0.727470500 0.341376280 0.069661150
0.587693080 0.425522900 0.013943690
0.534122310 0.346521130 0.008541040
0.443212440 0.350777040 0.981847860
0.404337440 0.434278730 0.959051150
0.455355610 0.513821510 0.969241400
0.545858000 0.509988000 0.996795700
0.264913880 0.374821860 0.895357310
0.298536550 0.317992210 0.826911570
0.243032210 0.250624310 0.789796510
0.153216620 0.240469350 0.820025410
0.119081980 0.299261100 0.886882550
0.174832420 0.365966480 0.924228010
0.088721270 0.151258580 0.688515140
0.013439910 0.084054100 0.680065620
0.981845330 0.062663080 0.767442660
0.032041250 0.120287740 0.834020480
0.910591310 0.001792200 0.782198960
0.871520650 0.966344210 0.703225950
0.900602800 0.990646800 0.616122100
0.973008700 0.049992930 0.601504910
0.839585800 0.946452160 0.548429630
0.790939630 0.905650000 0.694143140
0.702075230 0.843359050 0.560728200
0.667718330 0.863971570 0.473908640
0.597411930 0.812383030 0.436810020
0.559321560 0.740714290 0.486472650
0.591949140 0.720897490 0.573393400
0.663556650 0.771100680 0.609733420
0.425490690 0.644997120 0.491993740
0.363680130 0.694675750 0.544152730
0.286727020 0.651884620 0.579215380
0.272882560 0.558815780 0.563864970
0.337817870 0.508502720 0.515912870
0.413910420 0.551700960 0.479778600
0.148011470 0.531625600 0.679463240
0.065445660 0.472225480 0.680334550
0.065406950 0.421064930 0.600041230
0.143772940 0.449679100 0.543334570
0.001260790 0.354130300 0.581461810
0.936315120 0.342246930 0.649144090
0.932960590 0.395769680 0.727929210
0.998056220 0.462438660 0.746555490
0.852885650 0.365595450 0.782726030
0.863390480 0.272993200 0.654237260
0.733011470 0.243588440 0.759037740
0.727192370 0.150359860 0.740220730
0.646985410 0.102838490 0.756824870
0.572331470 0.149012930 0.791991120
0.578070300 0.241347260 0.812857100
0.658364980 0.288810840 0.796924340
0.459671800 0.085266480 0.888852050
0.512808230 0.098981890 0.966389090
0.476296860 0.081009570 0.051810610
0.387785940 0.047224570 0.060250760
0.335432970 0.031630610 0.982080820
0.371198950 0.051282830 0.896693150
0.403864980 0.993979990 0.220658900
0.342376720 0.989548880 0.300337670
0.254101030 0.010058170 0.271052860
0.259344500 0.040718790 0.174260070
0.178177820 0.996649520 0.326258890
0.198464190 0.964143860 0.413077860
0.287479280 0.952859980 0.445057590
0.362990560 0.963856370 0.389165070
0.283442410 0.922275540 0.541111200
0.135647210 0.929336940 0.483767280
0.156245910 0.866381120 0.642346470
0.077129210 0.812790080 0.640044640
0.041761580 0.777339310 0.720299460
0.085386110 0.792620120 0.803203380
0.167239040 0.840913270 0.805121810
0.201807530 0.879125610 0.725332010
0.000350480 0.810951860 0.940803700
0.918019530 0.778502820 0.975568130
0.870034300 0.829101670 0.039830680
0.904533290 0.913194550 0.069036720
0.986025070 0.946336640 0.032653650
0.033846550 0.895135920 0.969016850
0.903543980 0.019006990 0.202851910
0.831074610 0.067222480 0.254011040
0.746849120 0.033301900 0.225630370
0.762570960 0.970284310 0.147596990
0.665310560 0.059418790 0.266239900
0.673835060 0.125714200 0.333547920
0.757592810 0.164619520 0.356672440
0.839541510 0.135145510 0.319444260
0.741007570 0.239143190 0.422524000
0.601962140 0.168739420 0.390459690
0.602846390 0.293998300 0.507560720
0.528297760 0.262094720 0.558047690
0.486978910 0.318228960 0.621672510
0.519949160 0.406234850 0.637594490
0.592912150 0.439021420 0.586013770
0.633841760 0.383240300 0.521193010
0.504625240 0.536937800 0.738418970
0.438206120 0.602878220 0.754908680
0.462916450 0.684855800 0.795929410
0.553005820 0.700841340 0.821536190
0.618476060 0.633637150 0.806191480
0.594944630 0.551591800 0.764517410
0.229523530 0.737813030 0.248349060
0.801699550 0.584090670 0.304594180
0.123668220 0.404691530 0.173960050
0.682330590 0.420083690 0.036140310
0.095661790 0.172046960 0.782427740
0.774825560 0.895100330 0.599320420
0.192005660 0.515129800 0.594952240
0.813315610 0.292078790 0.734686960
0.352141460 0.028637570 0.148152210
0.190145160 0.905753710 0.560516470
0.858600930 0.964877560 0.136952330
0.646508570 0.235892510 0.443944780
0.486693560 0.373078880 0.282088570
0.155281880 0.846393800 0.159962530
0.262350500 0.611334460 0.338102950
0.770617110 0.712876630 0.215111120
0.878800850 0.484052660 0.403207660
0.314598790 0.445437690 0.932819470
0.115516430 0.556240690 0.121670390
0.076837010 0.255231390 0.210840880
0.731800020 0.567951180 0.994468840
0.694033720 0.266392880 0.083965900
0.494234910 0.688344680 0.443212070
0.135458830 0.183905230 0.627889050
0.020761540 0.126163720 0.916044180
0.842331430 0.953348530 0.465729430
0.745790210 0.873085830 0.755981820
0.490673580 0.102212830 0.801704970
0.174797630 0.583175840 0.738789200
0.162407230 0.424167280 0.466415660
0.825723870 0.396558190 0.855113190
0.849780350 0.209421120 0.602742080
0.046424510 0.754227200 0.880226920
0.482800790 0.967301370 0.216820510
0.199464610 0.071049680 0.125944290
0.346949700 0.911944660 0.593927990
0.053502370 0.918838310 0.477167060
0.473437230 0.454947260 0.702663240
0.985562550 0.022701300 0.215767650
0.706185120 0.932769450 0.099778460
0.795645280 0.294859120 0.450596300
0.520613440 0.151256240 0.391787830
0.074071520 0.540503620 0.386009580
0.956296860 0.799309590 0.190132320
0.788427900 0.405801190 0.283736450
0.646174350 0.316663370 0.264483090
0.488267900 0.562326660 0.286744830
0.629579750 0.651900530 0.300827450
0.424041210 0.489846430 0.151336790
0.263619830 0.499238800 0.104306790
0.190791730 0.303123780 0.310584930
0.353348290 0.292016110 0.355408030
0.884742160 0.244896680 0.143808350
0.926091870 0.575240590 0.051326230
0.563371110 0.280858640 0.025217580
0.403442500 0.288186010 0.979216340
0.423906120 0.579262350 0.954263720
0.584368750 0.572742600 0.002630050
0.367837270 0.327135020 0.802289450
0.269408440 0.206369950 0.736573650
0.049259360 0.292212940 0.910558370
0.148947030 0.412695710 0.975543740
0.885632270 0.984896750 0.850002250
0.994487930 0.069864200 0.533510360
0.696645000 0.919445300 0.434558330
0.571945470 0.827717500 0.368728230
0.561879010 0.666026090 0.613125970
0.688286290 0.754320460 0.677282800
0.375465790 0.766744250 0.556636910
0.237556520 0.690873860 0.618622110
0.328397390 0.435902830 0.504937770
0.463931770 0.513245800 0.441022800
0.002264330 0.313630060 0.519399420
0.997178670 0.503273620 0.808515090
0.785300990 0.115257450 0.711593370
0.641807150 0.030140850 0.742970930
0.519506770 0.276568930 0.841355940
0.662311510 0.360899800 0.813140950
0.582513680 0.123499710 0.960891380
0.517861990 0.092757150 0.111873910
0.266347010 0.005754870 0.988429840
0.331057110 0.040594380 0.835200580
0.108939440 0.007793150 0.301725030
0.432433610 0.951605020 0.412238820
0.042478260 0.800534250 0.575865110
0.979534040 0.736902170 0.719491360
0.204588740 0.848511920 0.868748900
0.265244660 0.917149860 0.727210730
0.891030480 0.713666230 0.951569640
0.806429300 0.803056040 0.067342760
0.013801960 0.011300490 0.054543290
0.097701410 0.921702480 0.942724650
0.600143220 0.029586320 0.246914660
0.905245310 0.163384070 0.339255420
0.502846430 0.193374060 0.547757080
0.428898340 0.293726610 0.660665050
0.617643340 0.508287110 0.594776860
0.690435910 0.409430140 0.481416850
0.367803960 0.589336910 0.735895030
0.410927690 0.736544320 0.807669140
0.688515470 0.644362810 0.828308530
0.646206980 0.499194600 0.753866910
0.294544440 0.753790110 0.230717020
0.572499440 0.765080010 0.853190060
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
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
210 210
211 211
212 212
213 213
214 214
215 215
216 216
217 217
218 218
219 219
220 220
221 221
222 222
223 223
224 224
225 225
226 226
227 227
228 228
229 229
230 230
231 231
232 232
233 233
234 234
235 235
236 236
----------------------------------------------------------------------------------------
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)
0.068022969 0.000170057 0.000000000 1.000000000 0.000000000 0.000000000
0.000170057 0.068022969 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.068022544 0.000000000 0.000000000 1.000000000
Length of vectors
0.068023182 0.068023182 0.068022544
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= 534
number of dos NEDOS = 301 number of ions NIONS = 236
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 373248
max r-space proj IRMAX = 2254 max aug-charges IRDMAX= 1723
dimension x,y,z NGX = 72 NGY = 72 NGZ = 72
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 144
support grid NGXF= 144 NGYF= 144 NGZF= 144
ions per type = 132 12 30 62
NGX,Y,Z is equivalent to a cutoff of 8.14, 8.14, 8.14 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.28, 16.28, 16.28 a.u.
SYSTEM = (C66N6O15H31)2 (P1)_PMDAODA_6_MT
POSCAR = (C66N6O15H31)2 (P1)_PMDAODA_6_MT
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. 23.97 23.97 23.97*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
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= -0.494E-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 = 12.01 14.00 16.00 1.00
Ionic Valenz
ZVAL = 4.00 5.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 0.75 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 830.0000 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 = 0.47E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 13.46 90.85
Fermi-wavevector in a.u.,A,eV,Ry = 1.046537 1.977668 14.901644 1.095240
Thomas-Fermi vector in A = 2.181379
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
--------------------------------------------------------------------------------------------------------
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 119
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 : 3177.16
direct lattice vectors reciprocal lattice vectors
14.701008460 -0.036752520 0.000000000 0.068022969 0.000170057 0.000000000
-0.036752520 14.701008460 0.000000000 0.000170057 0.068022969 0.000000000
0.000000000 0.000000000 14.701008460 0.000000000 0.000000000 0.068022544
length of vectors
14.701054401 14.701054401 14.701008460 0.068023182 0.068023182 0.068022544
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)
0.15332053 0.78194321 0.21233667
0.07330461 0.73220991 0.25108034
0.10597343 0.66086084 0.30539986
0.20768839 0.66281034 0.30287821
0.04830030 0.59773745 0.34636978
0.95619214 0.60961187 0.32758917
0.92335483 0.68043203 0.27286841
0.98093005 0.74498813 0.23406941
0.82376396 0.66635308 0.25874795
0.87847969 0.54984614 0.35245359
0.71860770 0.53505394 0.29468458
0.72295637 0.44031437 0.28357163
0.64378802 0.39007241 0.27428475
0.55866297 0.43278433 0.27759266
0.55371669 0.52762239 0.28475671
0.63379483 0.57835341 0.29355237
0.39783851 0.39094389 0.25712392
0.37289187 0.45012848 0.18735241
0.28222749 0.45480492 0.16038948
0.21598563 0.40150991 0.20373848
0.24147270 0.34374401 0.27536826
0.33215430 0.33809782 0.30123499
0.08111375 0.48133884 0.13387105
0.98680383 0.45314470 0.11027325
0.97541104 0.36224921 0.13607748
0.06166938 0.32986328 0.17813215
0.89366020 0.31579484 0.12393445
0.82369999 0.36745358 0.08618227
0.83487015 0.45821761 0.06091493
0.91706864 0.50429785 0.07120041
0.74644614 0.49245552 0.02580161
0.72747050 0.34137628 0.06966115
0.58769308 0.42552290 0.01394369
0.53412231 0.34652113 0.00854104
0.44321244 0.35077704 0.98184786
0.40433744 0.43427873 0.95905115
0.45535561 0.51382151 0.96924140
0.54585800 0.50998800 0.99679570
0.26491388 0.37482186 0.89535731
0.29853655 0.31799221 0.82691157
0.24303221 0.25062431 0.78979651
0.15321662 0.24046935 0.82002541
0.11908198 0.29926110 0.88688255
0.17483242 0.36596648 0.92422801
0.08872127 0.15125858 0.68851514
0.01343991 0.08405410 0.68006562
0.98184533 0.06266308 0.76744266
0.03204125 0.12028774 0.83402048
0.91059131 0.00179220 0.78219896
0.87152065 0.96634421 0.70322595
0.90060280 0.99064680 0.61612210
0.97300870 0.04999293 0.60150491
0.83958580 0.94645216 0.54842963
0.79093963 0.90565000 0.69414314
0.70207523 0.84335905 0.56072820
0.66771833 0.86397157 0.47390864
0.59741193 0.81238303 0.43681002
0.55932156 0.74071429 0.48647265
0.59194914 0.72089749 0.57339340
0.66355665 0.77110068 0.60973342
0.42549069 0.64499712 0.49199374
0.36368013 0.69467575 0.54415273
0.28672702 0.65188462 0.57921538
0.27288256 0.55881578 0.56386497
0.33781787 0.50850272 0.51591287
0.41391042 0.55170096 0.47977860
0.14801147 0.53162560 0.67946324
0.06544566 0.47222548 0.68033455
0.06540695 0.42106493 0.60004123
0.14377294 0.44967910 0.54333457
0.00126079 0.35413030 0.58146181
0.93631512 0.34224693 0.64914409
0.93296059 0.39576968 0.72792921
0.99805622 0.46243866 0.74655549
0.85288565 0.36559545 0.78272603
0.86339048 0.27299320 0.65423726
0.73301147 0.24358844 0.75903774
0.72719237 0.15035986 0.74022073
0.64698541 0.10283849 0.75682487
0.57233147 0.14901293 0.79199112
0.57807030 0.24134726 0.81285710
0.65836498 0.28881084 0.79692434
0.45967180 0.08526648 0.88885205
0.51280823 0.09898189 0.96638909
0.47629686 0.08100957 0.05181061
0.38778594 0.04722457 0.06025076
0.33543297 0.03163061 0.98208082
0.37119895 0.05128283 0.89669315
0.40386498 0.99397999 0.22065890
0.34237672 0.98954888 0.30033767
0.25410103 0.01005817 0.27105286
0.25934450 0.04071879 0.17426007
0.17817782 0.99664952 0.32625889
0.19846419 0.96414386 0.41307786
0.28747928 0.95285998 0.44505759
0.36299056 0.96385637 0.38916507
0.28344241 0.92227554 0.54111120
0.13564721 0.92933694 0.48376728
0.15624591 0.86638112 0.64234647
0.07712921 0.81279008 0.64004464
0.04176158 0.77733931 0.72029946
0.08538611 0.79262012 0.80320338
0.16723904 0.84091327 0.80512181
0.20180753 0.87912561 0.72533201
0.00035048 0.81095186 0.94080370
0.91801953 0.77850282 0.97556813
0.87003430 0.82910167 0.03983068
0.90453329 0.91319455 0.06903672
0.98602507 0.94633664 0.03265365
0.03384655 0.89513592 0.96901685
0.90354398 0.01900699 0.20285191
0.83107461 0.06722248 0.25401104
0.74684912 0.03330190 0.22563037
0.76257096 0.97028431 0.14759699
0.66531056 0.05941879 0.26623990
0.67383506 0.12571420 0.33354792
0.75759281 0.16461952 0.35667244
0.83954151 0.13514551 0.31944426
0.74100757 0.23914319 0.42252400
0.60196214 0.16873942 0.39045969
0.60284639 0.29399830 0.50756072
0.52829776 0.26209472 0.55804769
0.48697891 0.31822896 0.62167251
0.51994916 0.40623485 0.63759449
0.59291215 0.43902142 0.58601377
0.63384176 0.38324030 0.52119301
0.50462524 0.53693780 0.73841897
0.43820612 0.60287822 0.75490868
0.46291645 0.68485580 0.79592941
0.55300582 0.70084134 0.82153619
0.61847606 0.63363715 0.80619148
0.59494463 0.55159180 0.76451741
0.22952353 0.73781303 0.24834906
0.80169955 0.58409067 0.30459418
0.12366822 0.40469153 0.17396005
0.68233059 0.42008369 0.03614031
0.09566179 0.17204696 0.78242774
0.77482556 0.89510033 0.59932042
0.19200566 0.51512980 0.59495224
0.81331561 0.29207879 0.73468696
0.35214146 0.02863757 0.14815221
0.19014516 0.90575371 0.56051647
0.85860093 0.96487756 0.13695233
0.64650857 0.23589251 0.44394478
0.48669356 0.37307888 0.28208857
0.15528188 0.84639380 0.15996253
0.26235050 0.61133446 0.33810295
0.77061711 0.71287663 0.21511112
0.87880085 0.48405266 0.40320766
0.31459879 0.44543769 0.93281947
0.11551643 0.55624069 0.12167039
0.07683701 0.25523139 0.21084088
0.73180002 0.56795118 0.99446884
0.69403372 0.26639288 0.08396590
0.49423491 0.68834468 0.44321207
0.13545883 0.18390523 0.62788905
0.02076154 0.12616372 0.91604418
0.84233143 0.95334853 0.46572943
0.74579021 0.87308583 0.75598182
0.49067358 0.10221283 0.80170497
0.17479763 0.58317584 0.73878920
0.16240723 0.42416728 0.46641566
0.82572387 0.39655819 0.85511319
0.84978035 0.20942112 0.60274208
0.04642451 0.75422720 0.88022692
0.48280079 0.96730137 0.21682051
0.19946461 0.07104968 0.12594429
0.34694970 0.91194466 0.59392799
0.05350237 0.91883831 0.47716706
0.47343723 0.45494726 0.70266324
0.98556255 0.02270130 0.21576765
0.70618512 0.93276945 0.09977846
0.79564528 0.29485912 0.45059630
0.52061344 0.15125624 0.39178783
0.07407152 0.54050362 0.38600958
0.95629686 0.79930959 0.19013232
0.78842790 0.40580119 0.28373645
0.64617435 0.31666337 0.26448309
0.48826790 0.56232666 0.28674483
0.62957975 0.65190053 0.30082745
0.42404121 0.48984643 0.15133679
0.26361983 0.49923880 0.10430679
0.19079173 0.30312378 0.31058493
0.35334829 0.29201611 0.35540803
0.88474216 0.24489668 0.14380835
0.92609187 0.57524059 0.05132623
0.56337111 0.28085864 0.02521758
0.40344250 0.28818601 0.97921634
0.42390612 0.57926235 0.95426372
0.58436875 0.57274260 0.00263005
0.36783727 0.32713502 0.80228945
0.26940844 0.20636995 0.73657365
0.04925936 0.29221294 0.91055837
0.14894703 0.41269571 0.97554374
0.88563227 0.98489675 0.85000225
0.99448793 0.06986420 0.53351036
0.69664500 0.91944530 0.43455833
0.57194547 0.82771750 0.36872823
0.56187901 0.66602609 0.61312597
0.68828629 0.75432046 0.67728280
0.37546579 0.76674425 0.55663691
0.23755652 0.69087386 0.61862211
0.32839739 0.43590283 0.50493777
0.46393177 0.51324580 0.44102280
0.00226433 0.31363006 0.51939942
0.99717867 0.50327362 0.80851509
0.78530099 0.11525745 0.71159337
0.64180715 0.03014085 0.74297093
0.51950677 0.27656893 0.84135594
0.66231151 0.36089980 0.81314095
0.58251368 0.12349971 0.96089138
0.51786199 0.09275715 0.11187391
0.26634701 0.00575487 0.98842984
0.33105711 0.04059438 0.83520058
0.10893944 0.00779315 0.30172503
0.43243361 0.95160502 0.41223882
0.04247826 0.80053425 0.57586511
0.97953404 0.73690217 0.71949136
0.20458874 0.84851192 0.86874890
0.26524466 0.91714986 0.72721073
0.89103048 0.71366623 0.95156964
0.80642930 0.80305604 0.06734276
0.01380196 0.01130049 0.05454329
0.09770141 0.92170248 0.94272465
0.60014322 0.02958632 0.24691466
0.90524531 0.16338407 0.33925542
0.50284643 0.19337406 0.54775708
0.42889834 0.29372661 0.66066505
0.61764334 0.50828711 0.59477686
0.69043591 0.40943014 0.48141685
0.36780396 0.58933691 0.73589503
0.41092769 0.73654432 0.80766914
0.68851547 0.64436281 0.82830853
0.64620698 0.49919460 0.75386691
0.29454444 0.75379011 0.23071702
0.57249944 0.76508001 0.85319006
position of ions in cartesian coordinates (Angst):
2.22522803 11.48971883 3.12156318
1.05074113 10.76152995 3.69113420
1.53362799 9.71142601 4.48968593
3.02886883 9.73634734 4.45261513
0.68809476 8.78556815 5.09198507
14.03458397 8.92676679 4.81589116
13.54923958 9.96910141 4.01144080
14.39328077 10.91602515 3.44105638
12.08567079 9.76578687 3.80385580
12.89432912 8.05100641 5.18142321
10.54459330 7.83942185 4.33216050
10.61200505 6.44649481 4.16878893
9.44999698 5.71079697 4.03226243
8.19700313 6.34183382 4.08089204
8.12080229 7.73623074 4.18621080
9.29616721 8.47908482 4.31551587
5.83425913 5.73264787 3.77998092
5.46534318 6.60363788 2.75426936
4.13231349 6.67571841 2.35788710
3.16045007 5.89466257 2.99516112
3.53725875 5.04450887 4.04819112
4.87057723 4.95817140 4.42845814
1.17476351 7.07318522 1.96803944
14.49035724 6.62541654 1.62112798
14.32621238 5.28957989 2.00047618
0.89447877 4.84705636 2.61872224
13.12609990 4.60965835 1.82196140
12.09571568 5.37166514 1.26696628
12.25659249 6.70557738 0.89551090
13.46329962 7.37998238 1.04671783
10.95541204 7.21215899 0.37930969
10.68200354 4.99183921 1.02408916
8.62404190 6.23401655 0.20498630
7.83940107 5.07457972 0.12556190
6.50277789 5.14048706 14.43415370
5.92820729 6.36947486 14.09901907
6.67530244 7.53695890 14.24882602
8.00591973 7.47727625 14.65390202
3.88072554 5.50052308 13.16265539
4.37710133 4.66383420 12.15643399
3.56360750 3.67549806 11.61080518
2.24360097 3.52951085 12.05520049
1.73962660 4.39506340 13.03806787
2.55676270 5.37365079 13.58708379
1.29873301 2.22039293 10.12186690
0.19449103 1.23518608 9.99765043
14.43181348 0.88512518 11.28218104
0.46661781 1.76717349 12.26094213
13.38654468 -0.00711938 11.49911353
12.77671686 14.17420383 10.33813064
13.20336062 14.53040757 9.05761620
14.30237176 0.69918597 8.84272877
12.30797345 13.88294432 8.06246863
11.59432527 13.28489929 10.20460417
10.29021833 12.37242549 8.24327001
9.78437969 12.67671303 6.96693493
8.75270071 11.92089340 6.42154780
8.19536787 10.86869057 7.15163854
8.67575452 10.57616448 8.42946122
9.72661203 11.31157024 8.96369617
6.23143696 9.46647026 7.23280413
5.32093358 10.19906792 7.99959389
4.19121794 9.57282337 8.51505020
3.99111094 8.20512639 8.28938369
4.94757461 7.46308713 7.58443947
6.06462419 8.09534823 7.05322926
2.15637929 7.80999265 9.98879484
0.94476172 6.93978548 10.00160398
0.94607293 6.18767523 8.82121120
2.09708037 6.60545224 7.98756611
0.00551970 5.20602620 8.54807499
13.75219806 4.99696307 9.54307276
13.70091599 5.78392476 10.70129347
14.65543715 6.76163357 10.97511857
12.52484260 5.34327611 11.50686199
12.68267756 3.98154357 9.61794749
10.76705533 3.55405570 11.15862024
10.68493508 2.18371542 10.88199121
9.50755841 1.48805117 11.12608882
8.40837318 2.16960572 11.64306816
8.48934625 3.52680257 11.94981910
9.66801461 4.22161403 11.71559146
6.75450526 1.23660915 13.06702151
7.53516029 1.43628661 14.20689419
6.99906686 1.17341726 0.76166822
5.69910876 0.67999669 0.88574693
4.93004043 0.45267386 14.43757844
5.45511413 0.74026682 13.18229358
5.90069122 14.59766519 3.24390836
4.99691464 14.53478325 4.41526663
3.73517173 0.13852639 3.98475039
3.81112917 0.58907571 2.56179876
2.58276426 14.64520454 4.79633470
2.88218902 14.16659298 6.07266111
4.19121532 13.99743704 6.54279540
5.30090314 14.15631983 5.72111899
4.13299332 13.54796329 7.95488033
1.95999531 13.65720484 7.11186688
2.26513076 12.73093374 9.44314089
1.10400509 11.94599915 9.40930167
0.58536816 11.42613693 10.58912846
1.22613114 11.64917693 11.80789968
2.42767686 12.35612664 11.83610254
2.93446412 12.91661609 10.66311202
-0.02465212 11.92179727 13.83076315
13.46720094 11.41103701 14.34183533
12.75991003 12.15665471 0.58555116
13.26398935 13.39163693 1.01490940
14.46078264 13.87586404 0.48004158
0.46467992 13.15815679 14.24552491
13.28230914 0.24621440 2.98212765
12.21516428 0.95769416 3.73421845
10.97821130 0.46212293 3.31699398
11.17490174 14.23613145 2.16982460
9.77855238 0.84906429 3.91399502
9.90143460 1.82336038 4.90349079
11.13132813 2.39222951 5.24344456
12.33713990 1.95592002 4.69615277
10.88476944 3.48841216 6.21152890
8.84324891 2.45851602 5.74015121
8.85164470 4.29991537 7.46165444
7.75687720 3.83364042 8.20386381
7.14738536 4.66038893 9.13921283
7.62884685 5.95295252 9.37328199
8.70027139 6.43226659 8.61499339
9.30402803 5.61072361 7.66206285
7.39876611 7.87498089 10.85550352
6.41991458 8.84681263 11.09791889
6.78016847 10.05105756 11.70096499
8.10398555 10.28275011 12.07741048
9.06893403 9.29237455 11.85182777
8.72601365 8.08709000 11.23917691
3.34711087 10.83816003 3.65098163
11.76432506 8.55725740 4.47784162
1.80317411 5.94482849 2.55738817
10.01550864 6.15057651 0.53129900
1.40000162 2.52574800 11.50247683
11.35781992 13.13040073 8.81061456
2.80374451 7.56587086 8.74639791
11.94582503 4.26396136 10.80063921
5.17578208 0.40805907 2.17798689
2.76203687 13.30850464 8.24015737
12.58683785 14.15311742 2.01333736
9.49565831 3.44409697 6.52643597
7.14117455 5.46674856 4.14698645
2.25169313 12.43713541 2.35161051
3.83434884 8.97759103 4.97045433
11.30264864 10.45168325 3.16235039
12.90146858 7.08376410 5.92755922
4.60854852 6.53682095 13.71338692
1.67776477 8.17305357 1.78867743
1.12020114 3.74933487 3.09957356
10.73732465 8.32255961 14.61969483
10.19320498 3.89073649 1.23438341
7.24045319 10.10119659 6.51566439
1.98462243 2.69861389 9.23060224
0.30057874 1.85397088 13.46677324
12.34808352 13.98422700 6.84669229
10.93178008 12.80783250 11.11369513
7.20963987 1.48459819 11.78587155
2.54826826 8.56684870 10.86094628
2.37196085 6.22971790 6.85678056
12.12439909 5.79945787 12.57102624
12.48493136 3.04747009 8.86091642
0.65476736 11.08619423 12.94022340
7.06210774 14.20256148 3.18748015
2.92971966 1.03717112 1.85150807
5.06699421 13.39375489 8.73134041
0.75276917 13.50588342 7.01483699
6.94328427 6.67078351 10.32985824
14.48792906 0.29751010 3.17200205
10.34735180 13.68669749 1.46684398
11.68595118 4.30548445 6.62422002
7.64798354 2.20448541 5.75967620
1.06906117 7.94322598 5.67473010
14.02915159 11.71551073 2.79513684
11.57577101 5.93671002 4.17121195
9.48777641 4.63152235 3.88816814
7.15736361 8.24882391 4.21543817
9.23149824 9.56045656 4.42246689
6.21583032 7.18565193 2.22480343
3.85712907 7.32962513 1.53341500
2.79369027 4.44921318 4.56591168
5.18384387 4.27994486 5.22485646
12.99760141 3.56771166 2.11412777
13.59334287 8.42258057 0.75454734
8.27180119 4.10819993 0.37072386
5.92042004 4.22179744 14.39546770
6.21055811 8.50016109 14.02863902
8.56976020 8.39841678 0.03866439
5.39555578 4.79569575 11.79446399
3.95299114 3.02394494 10.82837546
0.71342271 4.29401450 13.38612630
2.17450394 6.06156895 14.34147677
12.98349006 14.44642624 12.49589027
14.61740779 0.99052426 7.84314032
10.20759211 13.49116967 6.38844569
8.37775449 12.14726153 5.42067683
8.23570994 9.77060471 9.01357007
10.09077939 11.06397521 9.95674017
5.49154597 11.25811439 8.18312392
3.46692905 10.14781166 9.09436887
4.81175228 6.39614176 7.42309443
6.80140180 7.52818019 6.48347991
0.02176124 4.61059495 7.63569527
14.64103549 7.36198092 11.88598718
11.54048050 1.66553896 10.46114015
9.43410459 0.41951286 10.92242193
7.62710882 4.04674900 12.36878079
9.72338313 5.28124940 11.95399199
8.55899961 1.79416144 14.12607231
7.60968444 1.34459091 1.64465930
3.91535814 0.07481347 14.53091544
4.86538143 0.58461114 12.27829079
1.60123321 0.11056337 4.43566222
6.32223628 13.97366042 6.06032638
0.59505161 11.76709960 8.46579785
14.37305520 10.79720469 10.57724857
2.97647585 12.46646176 12.77148493
3.86565642 13.47327944 10.69073109
13.07281759 10.45886567 13.98903333
11.82580963 11.77609533 0.99000648
0.20248741 0.16562134 0.80184137
1.40243437 13.54636518 13.85900306
8.82162318 0.41289196 3.62989451
13.30201418 2.36864055 4.98739680
7.38524264 2.82431282 8.05258147
6.29444293 4.30231428 9.71244249
9.06129913 7.44963316 8.74381965
10.13505656 5.99366069 7.07731318
5.38542951 8.65032918 10.81839906
6.01398159 10.81284165 11.87355086
10.09818979 9.44747844 12.17697071
9.48154762 7.31491430 11.08260382
4.30239662 11.07064953 3.39177286
8.38820049 11.22640690 12.54275429
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 57655
maximum and minimum number of plane-waves per node : 57655 57655
maximum number of plane-waves: 57655
maximum index in each direction:
IXMAX= 23 IYMAX= 23 IZMAX= 23
IXMIN= -23 IYMIN= -23 IZMIN= -23
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 96 to avoid them
WARNING: aliasing errors must be expected set NGY to 96 to avoid them
WARNING: aliasing errors must be expected set NGZ to 96 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 348362. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 25773. kBytes
fftplans : 35355. kBytes
grid : 87450. kBytes
one-center: 724. kBytes
wavefun : 169060. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 47 NGY = 47 NGZ = 47
(NGX =144 NGY =144 NGZ =144)
gives a total of 103823 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 830.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2147
Maximum index for augmentation-charges 503 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.121
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1077
total energy-change (2. order) : 0.4878502E+04 (-0.3435652E+05)
number of electron 830.0000000 magnetization
augmentation part 830.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 996.69445775
Ewald energy TEWEN = -5332.59165064
-Hartree energ DENC = -26660.11734954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2944.46859018
PAW double counting = 27312.89690925 -27456.86082770
entropy T*S EENTRO = 0.01595260
eigenvalues EBANDS = -3262.06842298
atomic energy EATOM = 36336.06468631
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4878.50234524 eV
energy without entropy = 4878.48639263 energy(sigma->0) = 4878.49702770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1362
total energy-change (2. order) :-0.6102674E+04 (-0.5889156E+04)
number of electron 830.0000000 magnetization
augmentation part 830.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 996.69445775
Ewald energy TEWEN = -5332.59165064
-Hartree energ DENC = -26660.11734954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2944.46859018
PAW double counting = 27312.89690925 -27456.86082770
entropy T*S EENTRO = 0.04312160
eigenvalues EBANDS = -9364.76992609
atomic energy EATOM = 36336.06468631
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1224.17198888 eV
energy without entropy = -1224.21511048 energy(sigma->0) = -1224.18636275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1227
total energy-change (2. order) :-0.6103341E+03 (-0.6039985E+03)
number of electron 830.0000000 magnetization
augmentation part 830.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 996.69445775
Ewald energy TEWEN = -5332.59165064
-Hartree energ DENC = -26660.11734954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2944.46859018
PAW double counting = 27312.89690925 -27456.86082770
entropy T*S EENTRO = 0.06976794
eigenvalues EBANDS = -9975.13070192
atomic energy EATOM = 36336.06468631
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1834.50611838 eV
energy without entropy = -1834.57588631 energy(sigma->0) = -1834.52937436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------