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 19:25:06
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 1.50
2 0.073 0.732 0.251- 8 1.39 3 1.40 1 1.50
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 1.49
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 1.49
11 0.719 0.535 0.295- 16 1.40 12 1.40 134 1.43
12 0.723 0.440 0.284- 177 1.09 13 1.39 11 1.40
13 0.644 0.390 0.274- 178 1.09 12 1.39 14 1.40
14 0.559 0.433 0.278- 145 1.38 15 1.40 13 1.40
15 0.554 0.528 0.285- 179 1.09 14 1.40 16 1.40
16 0.634 0.578 0.294- 180 1.09 11 1.40 15 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 1.41 135 1.43
21 0.241 0.344 0.275- 183 1.08 22 1.39 20 1.41
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 1.49
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 1.49
33 0.588 0.426 0.014- 34 1.41 38 1.41 136 1.43
34 0.534 0.347 0.009- 187 1.09 35 1.40 33 1.41
35 0.443 0.351 0.982- 188 1.09 36 1.40 34 1.40
36 0.404 0.434 0.959- 150 1.39 35 1.40 37 1.40
37 0.455 0.514 0.969- 189 1.09 38 1.39 36 1.40
38 0.546 0.510 0.997- 190 1.09 37 1.39 33 1.41
39 0.265 0.375 0.895- 150 1.39 44 1.39 40 1.40
40 0.299 0.318 0.827- 191 1.09 41 1.40 39 1.40
41 0.243 0.251 0.790- 192 1.09 40 1.40 42 1.40
42 0.153 0.240 0.820- 41 1.40 43 1.40 137 1.43
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 1.39
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- 51 1.39 49 1.40 54 1.49
51 0.901 0.991 0.616- 52 1.39 50 1.39 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 1.09 57 1.40 55 1.41
57 0.597 0.812 0.437- 198 1.09 56 1.40 58 1.40
58 0.559 0.741 0.486- 155 1.39 57 1.40 59 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 62 1.39 66 1.39
62 0.364 0.695 0.544- 201 1.09 63 1.39 61 1.39
63 0.287 0.652 0.579- 202 1.09 62 1.39 64 1.40
64 0.273 0.559 0.564- 65 1.40 63 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 1.50
68 0.065 0.472 0.680- 74 1.39 69 1.40 67 1.50
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 1.42 69 1.48
71 0.001 0.354 0.581- 205 1.09 72 1.39 69 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 1.40 72 1.40 75 1.49
74 0.998 0.462 0.747- 206 1.09 68 1.39 73 1.40
75 0.853 0.366 0.783- 163 1.22 140 1.42 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- 82 1.40 78 1.40 140 1.42
78 0.727 0.150 0.740- 207 1.08 79 1.39 77 1.40
79 0.647 0.103 0.757- 208 1.09 80 1.39 78 1.39
80 0.572 0.149 0.792- 79 1.39 160 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 1.41 141 1.42
87 0.335 0.032 0.982- 213 1.09 88 1.39 86 1.41
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 1.23 142 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 1.41 104 1.41 142 1.42
100 0.077 0.813 0.640- 217 1.09 101 1.39 99 1.41
101 0.042 0.777 0.720- 218 1.09 100 1.39 102 1.40
102 0.085 0.793 0.803- 165 1.39 103 1.40 101 1.40
103 0.167 0.841 0.805- 219 1.09 104 1.39 102 1.40
104 0.202 0.879 0.725- 220 1.09 103 1.39 99 1.41
105 0.000 0.811 0.941- 165 1.39 106 1.40 110 1.40
106 0.918 0.779 0.976- 221 1.09 107 1.39 105 1.40
107 0.870 0.829 0.040- 222 1.09 106 1.39 108 1.40
108 0.905 0.913 0.069- 109 1.40 107 1.40 143 1.42
109 0.986 0.946 0.033- 223 1.09 110 1.39 108 1.40
110 0.034 0.895 0.969- 224 1.09 109 1.39 105 1.40
111 0.904 0.019 0.203- 171 1.22 143 1.42 112 1.48
112 0.831 0.067 0.254- 118 1.39 113 1.40 111 1.48
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 1.09 113 1.39 116 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 1.09 117 1.39 112 1.39
119 0.741 0.239 0.423- 173 1.22 144 1.42 117 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- 122 1.40 126 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 1.37 125 1.40 123 1.40
125 0.593 0.439 0.586- 229 1.09 126 1.39 124 1.40
126 0.634 0.383 0.521- 230 1.09 125 1.39 121 1.40
127 0.505 0.537 0.738- 170 1.39 128 1.40 132 1.40
128 0.438 0.603 0.755- 231 1.09 127 1.40 129 1.40
129 0.463 0.685 0.796- 232 1.09 128 1.40 130 1.40
130 0.553 0.701 0.822- 236 1.09 131 1.40 129 1.40
131 0.618 0.634 0.806- 233 1.09 130 1.40 132 1.40
132 0.595 0.552 0.765- 234 1.09 131 1.40 127 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 10 1.42 11 1.43
135 0.124 0.405 0.174- 23 1.42 20 1.43 26 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 1.43
138 0.775 0.895 0.599- 54 1.42 53 1.42 55 1.43
139 0.192 0.515 0.595- 70 1.42 67 1.42 64 1.42
140 0.813 0.292 0.735- 75 1.42 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 1.42
144 0.647 0.236 0.444- 121 1.42 120 1.42 119 1.42
145 0.487 0.373 0.282- 14 1.38 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 1.39 36 1.39
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 1.39 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 1.22
164 0.850 0.209 0.603- 76 1.22
165 0.046 0.754 0.880- 102 1.39 105 1.39
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 1.23
169 0.054 0.919 0.477- 98 1.22
170 0.473 0.455 0.703- 124 1.37 127 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 1.09
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 1.09
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 1.08
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, 0.0000000000, -0.0367525200)
A2 = ( 0.0367525200, 0.0000000000, 14.7010084600)
A3 = ( 0.0000000000, 14.7010084600, 0.0000000000)
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 0.000000000 0.036752520 0.068022969 0.000000000 -0.000170057
0.000000000 14.701008460 0.000000000 0.000000000 0.068022544 0.000000000
0.036752520 0.000000000 14.701008460 -0.000170057 0.000000000 0.068022969
length of vectors
14.701054401 14.701008460 14.701054401 0.068023182 0.068022544 0.068023182
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 0.000000000 -0.000170057 1.000000000 0.000000000 0.000000000
0.000000000 0.068022544 0.000000000 0.000000000 1.000000000 0.000000000
-0.000170057 0.000000000 0.068022969 0.000000000 0.000000000 1.000000000
Length of vectors
0.068023182 0.068022544 0.068023182
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 0.000000000 0.036752520 0.068022969 0.000000000 -0.000170057
0.000000000 14.701008460 0.000000000 0.000000000 0.068022544 0.000000000
0.036752520 0.000000000 14.701008460 -0.000170057 0.000000000 0.068022969
length of vectors
14.701054401 14.701008460 14.701054401 0.068023182 0.068022544 0.068023182
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):
2.26177032 11.49535375 3.12719810
1.08687953 10.76422408 3.69382833
1.56914051 9.71532080 4.49358072
3.06436032 9.74398042 4.46024820
0.72279308 8.78734331 5.09376022
14.06902847 8.96190926 4.85103363
13.58427577 10.00303703 4.04537642
14.42926360 10.95207680 3.47710803
12.11967058 9.79606227 3.83413120
12.92749091 8.08329276 5.21370955
10.57508828 7.86583250 4.35857115
10.63860968 6.47306528 4.19535940
9.47441378 5.73445780 4.05592326
8.22311128 6.36236610 4.10142432
8.15065927 7.75658122 4.20656129
9.32821195 8.50237837 4.33880943
5.85807725 5.74726943 3.79460249
5.48877221 6.61734259 2.76797408
4.15492344 6.68609098 2.36825967
3.18269448 5.90260058 3.00309913
3.56001268 5.05338360 4.05706585
4.89407432 4.97037891 4.44066564
1.19737402 7.07616636 1.97102057
14.51106427 6.66168407 1.65739551
14.34452714 5.32542870 2.03632500
0.91314888 4.84932287 2.62098875
13.14226106 4.64250261 1.85480566
12.11238794 5.40193819 1.29723933
12.27567192 6.73626096 0.92619448
13.48445063 7.41368696 1.08042241
10.97445929 7.23959277 0.40674346
10.69711020 5.01857558 1.05082553
8.64019341 6.25561575 0.22658551
7.85245050 5.09421006 0.14519224
6.55175521 5.15677623 14.45044287
5.97941567 6.38433528 14.11387949
6.72980874 7.55369437 14.26556149
8.06129783 7.49733790 14.67396368
3.92740783 5.51025933 13.17239164
4.41917943 4.67480617 12.16740596
3.60184559 3.68443010 11.61973722
2.28257683 3.53514195 12.06083159
1.78322036 4.39943996 13.04244443
2.60418059 5.38007632 13.59350933
1.32959681 2.22365366 10.12512763
0.22257436 1.23568004 9.99814438
14.46232195 0.92121047 11.31826633
0.50169104 1.76835108 12.26211973
13.41535833 0.02634715 11.53258005
12.83807777 14.20623441 10.37016122
13.26241342 14.56350699 9.09071563
14.32631595 0.73494649 8.87848929
12.36291412 13.91380121 8.09332552
11.65312170 13.31396831 10.23367320
10.34182207 12.39822853 8.26907305
9.83355015 12.70125336 6.99147526
8.79861171 11.94284980 6.44350419
8.24047008 10.88924704 7.17219502
8.72332297 10.59792010 8.45121685
9.77736117 11.33595762 8.98808354
6.27322424 9.48210812 7.24844199
5.36646365 10.21243408 8.01296005
4.23646397 9.58336131 8.52558814
4.03237228 8.21515551 8.29941282
4.98522446 7.47550279 7.59685512
6.10253366 8.11056048 7.06844151
2.20088986 7.81543244 9.99423463
0.98712121 6.94219078 10.00400927
0.98360115 6.19007910 8.82361507
2.13357612 6.61073625 7.99285013
0.03990507 5.20607254 8.54812133
13.78863418 5.03137501 9.57748470
13.74221476 5.81821341 10.73558213
14.69987073 6.79831465 11.01179966
12.56704631 5.37462180 11.53820769
12.71675562 4.01327534 9.64967927
10.80390437 3.58099572 11.18556026
10.71766616 2.21044157 10.90871737
9.53915321 1.51182951 11.14986716
8.44295745 2.19064034 11.66410278
8.52809092 3.54804811 11.97106464
9.70791812 4.24581060 11.73978804
6.79030657 1.25350324 13.08391560
7.57431536 1.45513360 14.22574118
7.00394834 1.19092237 0.77917333
5.70305875 0.69424880 0.89999904
4.96729687 0.46500187 14.44990645
5.48995464 0.75390932 13.19593608
5.94533226 14.61250824 3.25875141
5.04432122 14.54736646 4.42784983
3.74550327 0.14786524 3.99408924
3.81903019 0.59860728 2.57133033
2.63138448 14.65175303 4.80288319
2.93280539 14.17388704 6.07995517
4.24259232 14.00800263 6.55336098
5.35063009 14.16966065 5.73445980
4.18677647 13.55838052 7.96529755
2.01193045 13.66219022 7.11685225
2.32058030 12.73667617 9.44888332
1.15740042 11.94883384 9.41213636
0.64041016 11.42767177 10.59066330
1.28478167 11.65231509 11.81103784
2.48817280 12.36227310 11.84224900
2.99343199 12.92403303 10.67052895
0.03972932 11.92181015 13.83077603
13.53166746 11.44477654 14.37557486
12.79184548 12.18863066 0.61752712
13.30008882 13.42488081 1.04815328
14.49676300 13.91210295 0.51628049
0.53319223 13.15940073 14.24676886
13.29046301 0.27942192 3.01533516
12.22697042 0.98823825 3.76476253
10.98772772 0.48957151 3.34444257
11.21598670 14.26415785 2.19785100
9.79052116 0.87351613 3.93844686
9.91831364 1.84812552 4.92825593
11.15048692 2.42007296 5.27128800
12.35384722 1.98677529 4.72700803
10.90908738 3.51564606 6.23876279
8.86380089 2.48063964 5.76227483
8.88110401 4.32207150 7.48381056
7.78701950 3.85305670 8.22328009
7.18192911 4.67828663 9.15711053
7.66721020 5.97206197 9.39239143
8.73794402 6.45405761 8.63678441
9.33726823 5.63401889 7.68535813
7.44563868 7.89352714 10.87404977
6.46981667 8.86291781 11.11402407
6.83459106 10.06807091 11.71797834
8.15993676 10.30307447 12.09773484
9.12185136 9.31510510 11.87455832
8.77438398 8.10895572 11.26104263
3.38335481 10.84659560 3.65941720
11.79698647 8.58672188 4.50730610
1.82444102 5.94937361 2.56193329
10.03227602 6.17565388 0.55637637
1.43508098 2.52926381 11.50599264
11.41274365 13.15887752 8.83909136
2.84454283 7.57292755 8.75345461
11.98356126 4.29385276 10.83053061
5.18227955 0.42100116 2.19092898
2.81592600 13.31549295 8.24714568
12.62733288 14.18467317 2.04489311
9.52064405 3.46785779 6.55019679
7.16525361 5.48463577 4.16487367
2.28867926 12.44284241 2.35731751
3.86924306 8.98723307 4.98009637
11.33675453 10.48000537 3.19067252
12.93407763 7.11606225 5.95985737
4.65920294 6.54838325 13.72494922
1.70267971 8.17729909 1.79292295
1.13733047 3.75215882 3.10239751
10.79474752 8.34945510 14.64659032
10.20608155 3.91624398 1.25989089
7.28204075 10.11936096 6.53382877
2.01445791 2.70359234 9.23558069
0.33888251 1.85473392 13.46753628
12.40023821 14.01518480 6.87765009
10.99165242 12.83524217 11.14110480
7.24286113 1.50263168 11.80390504
2.59685380 8.57327296 10.86737053
2.40469201 6.23568677 6.86274944
12.17040116 5.82980531 12.60137367
12.51478040 3.07870166 8.89214799
0.71483767 11.08790045 12.94192962
7.10562720 14.22030562 3.20522430
2.93695969 1.04450195 1.85883890
5.12233883 13.40650616 8.74409168
0.80407589 13.50784977 7.01680333
6.98582937 6.68818352 10.34725825
14.49669339 0.33373200 3.20822396
10.38530053 13.71265158 1.49279807
11.71334854 4.33472642 6.65346199
7.66794178 2.22361926 5.77881006
1.10311287 7.94594829 5.67745242
14.06551607 11.75065704 2.83028316
11.60111326 5.96568673 4.20018866
9.50913501 4.65527088 3.91191668
7.18856912 8.26676899 4.23338325
9.26651340 9.58359521 4.44560553
6.23939542 7.20123651 2.24038801
3.87931089 7.33931382 1.54310370
2.81624562 4.45622525 4.57292376
5.20763834 4.29293130 5.23784290
13.01188730 3.60022816 2.14664427
13.61637078 8.45661678 0.78858355
8.28305026 4.12890524 0.39142916
5.96700027 4.23662497 14.41029523
6.26691905 8.51574071 14.04421864
8.59090660 8.41989381 0.06014141
5.43706498 4.80921470 11.80798294
3.98764669 3.03384638 10.83827690
0.75762758 4.29582490 13.38793671
2.22552524 6.06704312 14.34695095
13.05092722 14.47897545 12.52843949
14.63958332 1.02707420 7.87969025
10.25735515 13.51677313 6.41404914
8.42172688 12.16828197 5.44169727
8.28272200 9.79125518 9.03422054
10.14339442 11.08927146 9.98203643
5.54018356 11.27191371 8.19692324
3.51505633 10.15654246 9.10309967
4.84633054 6.40821119 7.43516386
6.83647357 7.54523085 6.50053058
0.05237717 4.61067817 7.63577849
14.68924703 7.39862975 11.92263601
11.57086935 1.69440075 10.49000194
9.46251840 0.44310089 10.94600996
7.66819537 4.06584218 12.38787397
9.76653209 5.30559101 11.97833360
8.59885372 1.81557028 14.14748115
7.61720514 1.36362365 1.66369203
3.95189693 0.08460239 14.54070436
4.89756910 0.59677832 12.29045798
1.61260878 0.11456716 4.43966602
6.37236097 13.98955345 6.07621941
0.64563775 11.76866078 8.46735904
14.42658133 10.83320504 10.61324891
3.03958951 12.47398091 12.77900408
3.92609082 13.48302785 10.70047950
13.13401921 10.49161328 14.02178094
11.85779898 11.80573364 1.01964479
0.20490733 0.16612860 0.80234862
1.47095676 13.54995596 13.86259383
8.83178529 0.43494874 3.65195128
13.32048745 2.40191060 5.02066685
7.41248107 2.84279369 8.07106234
6.32951923 4.31807738 9.72820558
9.10183952 7.47233310 8.76651960
10.16779744 6.01903595 7.10268844
5.43413512 8.66384690 10.83191678
6.07073532 10.82794428 11.88865349
10.15231418 9.47278312 12.20227539
9.52760079 7.33866404 11.10635356
4.33857974 11.08147478 3.40259811
8.44767600 11.24744770 12.56379509
--------------------------------------------------------------------------------------------------------
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 348343. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 25754. 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 2143
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 : 1068
total energy-change (2. order) : 0.4907631E+04 (-0.3428714E+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 = -5359.91603180
-Hartree energ DENC = -26638.51724242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2944.12042311
PAW double counting = 27312.89690925 -27456.86082770
entropy T*S EENTRO = 0.02673874
eigenvalues EBANDS = -3226.87849177
atomic energy EATOM = 36336.06468631
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4907.63062149 eV
energy without entropy = 4907.60388274 energy(sigma->0) = 4907.62170857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1398
total energy-change (2. order) :-0.6130941E+04 (-0.5925640E+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 = -5359.91603180
-Hartree energ DENC = -26638.51724242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2944.12042311
PAW double counting = 27312.89690925 -27456.86082770
entropy T*S EENTRO = 0.03450784
eigenvalues EBANDS = -9357.82737666
atomic energy EATOM = 36336.06468631
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1223.31049431 eV
energy without entropy = -1223.34500215 energy(sigma->0) = -1223.32199692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1218
total energy-change (2. order) :-0.6110539E+03 (-0.6050176E+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 = -5359.91603180
-Hartree energ DENC = -26638.51724242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2944.12042311
PAW double counting = 27312.89690925 -27456.86082770
entropy T*S EENTRO = 0.07218384
eigenvalues EBANDS = -9968.91898251
atomic energy EATOM = 36336.06468631
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1834.36442416 eV
energy without entropy = -1834.43660800 energy(sigma->0) = -1834.38848544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------