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 2023.11.28 23:30:29
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.32 0.77
NPAR = 2
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.062 0.001 0.279- 8 2.37 9 2.37 57 2.37 200 2.37
2 0.187 0.003 0.718- 58 2.35 10 2.35 7 2.39 71 2.39
3 0.062 0.001 0.440- 6 2.37 11 2.37 59 2.37 198 2.37
4 0.187 0.001 0.561- 12 2.37 60 2.37 69 2.37 5 2.37
5 0.061 0.001 0.601- 196 2.35 61 2.36 13 2.37 4 2.37
6 0.187 0.001 0.400- 3 2.37 14 2.37 62 2.37 67 2.37
7 0.069 0.990 0.763- 15 2.34 2 2.39 194 2.40 63 2.40
8 0.187 0.001 0.238- 1 2.37 16 2.37 64 2.37 65 2.37
9 0.062 0.126 0.319- 14 2.37 206 2.37 17 2.37 1 2.37
10 0.188 0.130 0.679- 77 2.34 18 2.34 13 2.35 2 2.35
11 0.062 0.126 0.481- 12 2.37 204 2.37 19 2.37 3 2.37
12 0.187 0.126 0.521- 11 2.37 75 2.37 20 2.37 4 2.37
13 0.060 0.126 0.642- 10 2.35 21 2.37 5 2.37 202 2.39
14 0.187 0.126 0.360- 9 2.37 73 2.37 22 2.37 6 2.37
15 0.128 0.122 0.783- 23 2.33 79 2.33 7 2.34
16 0.187 0.126 0.198- 257 1.49 273 1.49 8 2.37 24 2.37
17 0.062 0.251 0.279- 9 2.37 24 2.37 25 2.37 216 2.37
18 0.188 0.254 0.719- 10 2.34 26 2.35 87 2.36 23 2.38
19 0.062 0.251 0.440- 11 2.37 22 2.37 27 2.37 214 2.37
20 0.187 0.251 0.561- 12 2.37 28 2.37 85 2.38 21 2.38
21 0.061 0.250 0.602- 212 2.35 29 2.37 13 2.37 20 2.38
22 0.187 0.251 0.400- 14 2.37 19 2.37 30 2.37 83 2.37
23 0.069 0.254 0.764- 15 2.33 18 2.38 210 2.39 31 2.41
24 0.187 0.251 0.238- 16 2.37 17 2.37 32 2.37 81 2.37
25 0.062 0.376 0.319- 30 2.37 222 2.37 33 2.37 17 2.37
26 0.185 0.380 0.680- 29 2.34 18 2.35 93 2.36 34 2.39
27 0.062 0.376 0.481- 28 2.37 220 2.37 35 2.37 19 2.37
28 0.187 0.376 0.521- 27 2.37 91 2.37 36 2.37 20 2.37
29 0.059 0.376 0.641- 26 2.34 37 2.36 21 2.37 218 2.38
30 0.187 0.376 0.360- 25 2.37 89 2.37 38 2.37 22 2.37
31 0.105 0.369 0.808- 39 2.37 23 2.41 95 2.44
32 0.187 0.376 0.198- 258 1.49 274 1.49 24 2.37 40 2.37
33 0.062 0.501 0.279- 25 2.37 40 2.37 41 2.37 232 2.37
34 0.187 0.507 0.720- 42 2.34 103 2.36 26 2.39 39 2.45
35 0.062 0.501 0.440- 27 2.37 38 2.37 43 2.37 230 2.37
36 0.187 0.501 0.561- 28 2.37 44 2.37 101 2.38 37 2.38
37 0.061 0.501 0.601- 228 2.35 29 2.36 45 2.36 36 2.38
38 0.187 0.501 0.400- 30 2.37 35 2.37 46 2.37 99 2.37
39 0.066 0.483 0.765- 47 2.29 31 2.37 226 2.39 34 2.45
40 0.187 0.501 0.238- 32 2.37 33 2.37 48 2.37 97 2.37
41 0.062 0.626 0.319- 46 2.37 238 2.37 49 2.37 33 2.37
42 0.189 0.627 0.678- 50 2.33 109 2.34 34 2.34 45 2.34
43 0.062 0.626 0.481- 44 2.37 236 2.37 51 2.37 35 2.37
44 0.187 0.626 0.521- 43 2.37 107 2.37 52 2.37 36 2.37
45 0.060 0.626 0.642- 42 2.34 37 2.36 53 2.37 234 2.39
46 0.187 0.626 0.360- 41 2.37 105 2.37 54 2.37 38 2.37
47 0.115 0.618 0.781- 39 2.29 55 2.34 111 2.35
48 0.187 0.626 0.198- 275 1.49 259 1.49 40 2.37 56 2.37
49 0.062 0.751 0.279- 41 2.37 56 2.37 57 2.37 248 2.37
50 0.188 0.753 0.716- 42 2.33 58 2.34 55 2.35 119 2.38
51 0.062 0.751 0.440- 43 2.37 54 2.37 59 2.37 246 2.37
52 0.187 0.751 0.561- 44 2.37 60 2.37 117 2.38 53 2.38
53 0.061 0.750 0.601- 244 2.35 61 2.36 45 2.37 52 2.38
54 0.187 0.751 0.400- 46 2.37 51 2.37 62 2.37 115 2.37
55 0.070 0.755 0.760- 47 2.34 50 2.35 242 2.37 63 2.41
56 0.187 0.751 0.238- 48 2.37 49 2.37 64 2.37 113 2.37
57 0.062 0.876 0.319- 62 2.37 254 2.37 1 2.37 49 2.37
58 0.187 0.880 0.678- 50 2.34 61 2.34 125 2.34 2 2.35
59 0.062 0.876 0.481- 60 2.37 252 2.37 3 2.37 51 2.37
60 0.187 0.876 0.521- 59 2.37 123 2.37 4 2.37 52 2.37
61 0.060 0.876 0.641- 58 2.34 5 2.36 53 2.36 250 2.38
62 0.187 0.876 0.360- 57 2.37 121 2.37 6 2.37 54 2.37
63 0.104 0.870 0.805- 127 2.33 7 2.40 55 2.41
64 0.187 0.876 0.198- 260 1.49 276 1.49 8 2.37 56 2.37
65 0.312 0.001 0.279- 8 2.37 72 2.37 73 2.37 121 2.37
66 0.438 0.002 0.726- 74 2.39 122 2.39 71 2.39 135 2.40
67 0.312 0.001 0.440- 6 2.37 70 2.37 75 2.37 123 2.37
68 0.437 0.001 0.561- 69 2.35 133 2.35 124 2.37 76 2.37
69 0.313 0.002 0.601- 68 2.35 125 2.35 77 2.37 4 2.37
70 0.437 0.001 0.400- 67 2.37 78 2.37 126 2.37 131 2.37
71 0.306 0.010 0.763- 127 2.33 79 2.37 66 2.39 2 2.39
72 0.437 0.001 0.238- 65 2.37 80 2.37 128 2.37 129 2.37
73 0.312 0.126 0.319- 14 2.37 78 2.37 65 2.37 81 2.37
74 0.437 0.126 0.685- 77 2.39 141 2.39 66 2.39 82 2.39
75 0.312 0.126 0.481- 12 2.37 76 2.37 67 2.37 83 2.37
76 0.437 0.126 0.521- 75 2.37 139 2.37 84 2.37 68 2.37
77 0.315 0.126 0.642- 10 2.34 85 2.36 69 2.37 74 2.39
78 0.437 0.126 0.360- 73 2.37 137 2.37 86 2.37 70 2.37
79 0.271 0.127 0.805- 15 2.33 71 2.37 87 2.39
80 0.437 0.126 0.198- 261 1.49 277 1.49 72 2.37 88 2.37
81 0.312 0.251 0.279- 24 2.37 73 2.37 88 2.37 89 2.37
82 0.436 0.250 0.727- 74 2.39 90 2.39 87 2.39 151 2.40
83 0.312 0.251 0.440- 22 2.37 75 2.37 86 2.37 91 2.37
84 0.437 0.251 0.561- 149 2.35 85 2.36 92 2.37 76 2.37
85 0.313 0.251 0.602- 77 2.36 84 2.36 20 2.38 93 2.38
86 0.437 0.251 0.400- 78 2.37 83 2.37 94 2.37 147 2.37
87 0.304 0.247 0.764- 95 2.35 18 2.36 79 2.39 82 2.39
88 0.437 0.251 0.238- 80 2.37 81 2.37 96 2.37 145 2.37
89 0.312 0.376 0.319- 30 2.37 94 2.37 81 2.37 97 2.37
90 0.437 0.373 0.684- 98 2.37 157 2.39 93 2.39 82 2.39
91 0.312 0.376 0.481- 28 2.37 92 2.37 83 2.37 99 2.37
92 0.437 0.376 0.521- 91 2.37 155 2.37 100 2.37 84 2.37
93 0.313 0.376 0.642- 26 2.36 101 2.37 85 2.38 90 2.39
94 0.437 0.376 0.360- 89 2.37 153 2.37 102 2.37 86 2.37
95 0.261 0.373 0.796- 87 2.35 103 2.35 31 2.44
96 0.437 0.376 0.198- 262 1.49 278 1.49 88 2.37 104 2.37
97 0.312 0.501 0.279- 40 2.37 89 2.37 104 2.37 105 2.37
98 0.436 0.499 0.724- 167 2.37 90 2.37 103 2.37 106 2.39
99 0.312 0.501 0.440- 38 2.37 91 2.37 102 2.37 107 2.37
100 0.437 0.501 0.561- 101 2.35 165 2.35 108 2.37 92 2.37
101 0.314 0.500 0.601- 100 2.35 109 2.36 93 2.37 36 2.38
102 0.437 0.501 0.400- 94 2.37 99 2.37 110 2.37 163 2.37
103 0.308 0.497 0.762- 111 2.33 95 2.35 34 2.36 98 2.37
104 0.437 0.501 0.238- 96 2.37 97 2.37 112 2.37 161 2.37
105 0.312 0.626 0.319- 46 2.37 110 2.37 97 2.37 113 2.37
106 0.439 0.625 0.683- 173 2.38 114 2.38 109 2.38 98 2.39
107 0.312 0.626 0.481- 44 2.37 108 2.37 99 2.37 115 2.37
108 0.437 0.626 0.521- 107 2.37 171 2.37 116 2.37 100 2.37
109 0.316 0.626 0.641- 42 2.34 101 2.36 117 2.36 106 2.38
110 0.437 0.626 0.360- 105 2.37 169 2.37 118 2.37 102 2.37
111 0.265 0.624 0.794- 103 2.33 119 2.34 47 2.35
112 0.437 0.626 0.198- 279 1.49 263 1.49 104 2.37 120 2.37
113 0.312 0.751 0.279- 56 2.37 105 2.37 120 2.37 121 2.37
114 0.437 0.752 0.723- 183 2.37 119 2.37 122 2.37 106 2.38
115 0.312 0.751 0.440- 54 2.37 107 2.37 118 2.37 123 2.37
116 0.437 0.751 0.561- 117 2.35 181 2.35 124 2.37 108 2.37
117 0.313 0.752 0.601- 116 2.35 109 2.36 125 2.37 52 2.38
118 0.437 0.751 0.400- 110 2.37 115 2.37 126 2.37 179 2.37
119 0.308 0.750 0.760- 127 2.34 111 2.34 114 2.37 50 2.38
120 0.437 0.751 0.238- 112 2.37 113 2.37 128 2.37 177 2.37
121 0.312 0.876 0.319- 62 2.37 126 2.37 113 2.37 65 2.37
122 0.438 0.879 0.684- 114 2.37 189 2.38 125 2.38 66 2.39
123 0.312 0.876 0.481- 60 2.37 124 2.37 115 2.37 67 2.37
124 0.437 0.876 0.521- 123 2.37 187 2.37 68 2.37 116 2.37
125 0.315 0.877 0.641- 58 2.34 69 2.35 117 2.37 122 2.38
126 0.437 0.876 0.360- 121 2.37 185 2.37 70 2.37 118 2.37
127 0.246 0.878 0.783- 71 2.33 63 2.33 119 2.34
128 0.437 0.876 0.198- 264 1.49 280 1.49 72 2.37 120 2.37
129 0.562 0.001 0.279- 72 2.37 136 2.37 137 2.37 185 2.37
130 0.687 0.001 0.719- 186 2.33 138 2.34 199 2.38 135 2.41
131 0.562 0.001 0.440- 70 2.37 134 2.37 139 2.37 187 2.37
132 0.687 0.001 0.561- 140 2.37 188 2.37 133 2.37 197 2.38
133 0.561 0.001 0.601- 68 2.35 189 2.36 141 2.37 132 2.37
134 0.687 0.001 0.400- 131 2.37 142 2.37 190 2.37 195 2.37
135 0.568 0.011 0.765- 191 2.29 143 2.38 66 2.40 130 2.41
136 0.687 0.001 0.238- 129 2.37 144 2.37 192 2.37 193 2.37
137 0.562 0.126 0.319- 78 2.37 142 2.37 129 2.37 145 2.37
138 0.686 0.126 0.680- 146 2.34 130 2.34 141 2.34 205 2.35
139 0.562 0.126 0.481- 76 2.37 140 2.37 131 2.37 147 2.37
140 0.687 0.126 0.521- 139 2.37 203 2.37 148 2.37 132 2.37
141 0.559 0.126 0.642- 138 2.34 149 2.36 133 2.37 74 2.39
142 0.687 0.126 0.360- 137 2.37 201 2.37 150 2.37 134 2.37
143 0.605 0.126 0.808- 207 2.37 135 2.38 151 2.38
144 0.687 0.126 0.198- 265 1.49 281 1.49 136 2.37 152 2.37
145 0.562 0.251 0.279- 88 2.37 137 2.37 152 2.37 153 2.37
146 0.687 0.250 0.719- 154 2.33 138 2.34 215 2.38 151 2.41
147 0.562 0.251 0.440- 86 2.37 139 2.37 150 2.37 155 2.37
148 0.687 0.251 0.561- 140 2.37 156 2.37 149 2.38 213 2.38
149 0.561 0.251 0.601- 84 2.35 157 2.36 141 2.36 148 2.38
150 0.687 0.251 0.400- 142 2.37 147 2.37 158 2.37 211 2.37
151 0.567 0.240 0.765- 159 2.29 143 2.38 82 2.40 146 2.41
152 0.687 0.251 0.238- 144 2.37 145 2.37 160 2.37 209 2.37
153 0.562 0.376 0.319- 94 2.37 158 2.37 145 2.37 161 2.37
154 0.687 0.373 0.680- 146 2.33 221 2.35 157 2.35 162 2.37
155 0.562 0.376 0.481- 92 2.37 156 2.37 147 2.37 163 2.37
156 0.687 0.376 0.521- 155 2.37 219 2.37 164 2.37 148 2.37
157 0.560 0.375 0.642- 154 2.35 149 2.36 165 2.37 90 2.39
158 0.687 0.376 0.360- 153 2.37 217 2.37 166 2.37 150 2.37
159 0.633 0.368 0.781- 151 2.29 167 2.34 223 2.34
160 0.687 0.376 0.198- 266 1.49 282 1.49 152 2.37 168 2.37
161 0.562 0.501 0.279- 104 2.37 153 2.37 168 2.37 169 2.37
162 0.690 0.501 0.718- 170 2.33 154 2.37 231 2.37 167 2.39
163 0.562 0.501 0.440- 102 2.37 155 2.37 166 2.37 171 2.37
164 0.687 0.501 0.561- 156 2.37 172 2.37 165 2.38 229 2.38
165 0.561 0.500 0.601- 100 2.35 173 2.36 157 2.37 164 2.38
166 0.687 0.501 0.400- 158 2.37 163 2.37 174 2.37 227 2.37
167 0.567 0.495 0.760- 175 2.30 159 2.34 98 2.37 162 2.39
168 0.687 0.501 0.238- 160 2.37 161 2.37 176 2.37 225 2.37
169 0.562 0.626 0.319- 110 2.37 174 2.37 161 2.37 177 2.37
170 0.689 0.625 0.679- 178 2.33 162 2.33 237 2.34 173 2.35
171 0.562 0.626 0.481- 108 2.37 172 2.37 163 2.37 179 2.37
172 0.687 0.626 0.521- 171 2.37 235 2.37 180 2.37 164 2.37
173 0.562 0.625 0.641- 170 2.35 165 2.36 181 2.36 106 2.38
174 0.687 0.626 0.360- 169 2.37 233 2.37 182 2.37 166 2.37
175 0.625 0.625 0.780- 239 2.26 167 2.30 183 2.30
176 0.687 0.626 0.198- 267 1.49 283 1.49 168 2.37 184 2.37
177 0.562 0.751 0.279- 120 2.37 169 2.37 184 2.37 185 2.37
178 0.691 0.750 0.718- 170 2.33 186 2.37 247 2.37 183 2.38
179 0.562 0.751 0.440- 118 2.37 171 2.37 182 2.37 187 2.37
180 0.687 0.751 0.561- 172 2.37 188 2.37 181 2.38 245 2.38
181 0.561 0.751 0.602- 116 2.35 173 2.36 189 2.37 180 2.38
182 0.687 0.751 0.400- 174 2.37 179 2.37 190 2.37 243 2.37
183 0.567 0.755 0.760- 175 2.30 191 2.34 114 2.37 178 2.38
184 0.687 0.751 0.238- 176 2.37 177 2.37 192 2.37 241 2.37
185 0.562 0.876 0.319- 126 2.37 190 2.37 177 2.37 129 2.37
186 0.687 0.878 0.680- 130 2.33 189 2.35 253 2.35 178 2.37
187 0.562 0.876 0.481- 124 2.37 188 2.37 179 2.37 131 2.37
188 0.687 0.876 0.521- 187 2.37 251 2.37 132 2.37 180 2.37
189 0.561 0.876 0.642- 186 2.35 133 2.36 181 2.37 122 2.38
190 0.687 0.876 0.360- 185 2.37 249 2.37 134 2.37 182 2.37
191 0.633 0.883 0.781- 135 2.29 183 2.34 255 2.34
192 0.687 0.876 0.198- 268 1.49 284 1.49 136 2.37 184 2.37
193 0.812 0.001 0.279- 136 2.37 200 2.37 201 2.37 249 2.37
194 0.938 1.000 0.726- 250 2.39 199 2.39 202 2.39 7 2.40
195 0.812 0.001 0.440- 134 2.37 198 2.37 203 2.37 251 2.37
196 0.937 0.001 0.561- 5 2.35 197 2.36 204 2.37 252 2.37
197 0.813 0.001 0.602- 196 2.36 253 2.36 205 2.37 132 2.38
198 0.937 0.001 0.400- 3 2.37 195 2.37 206 2.37 254 2.37
199 0.807 0.994 0.763- 207 2.32 130 2.38 194 2.39 255 2.39
200 0.937 0.001 0.238- 1 2.37 193 2.37 208 2.37 256 2.37
201 0.812 0.126 0.319- 142 2.37 206 2.37 193 2.37 209 2.37
202 0.937 0.126 0.685- 210 2.38 194 2.39 13 2.39 205 2.40
203 0.812 0.126 0.481- 140 2.37 204 2.37 195 2.37 211 2.37
204 0.937 0.126 0.521- 11 2.37 203 2.37 196 2.37 212 2.37
205 0.814 0.125 0.643- 138 2.35 197 2.37 213 2.37 202 2.40
206 0.937 0.126 0.360- 9 2.37 201 2.37 198 2.37 214 2.37
207 0.747 0.125 0.782- 199 2.32 215 2.32 143 2.37
208 0.937 0.126 0.198- 269 1.49 285 1.49 200 2.37 216 2.37
209 0.812 0.251 0.279- 152 2.37 201 2.37 216 2.37 217 2.37
210 0.938 0.250 0.726- 202 2.38 215 2.39 218 2.39 23 2.39
211 0.812 0.251 0.440- 150 2.37 203 2.37 214 2.37 219 2.37
212 0.937 0.251 0.561- 21 2.35 213 2.36 204 2.37 220 2.37
213 0.813 0.250 0.602- 212 2.36 221 2.36 205 2.37 148 2.38
214 0.937 0.251 0.400- 19 2.37 206 2.37 211 2.37 222 2.37
215 0.806 0.257 0.763- 207 2.32 146 2.38 210 2.39 223 2.39
216 0.937 0.251 0.238- 17 2.37 208 2.37 209 2.37 224 2.37
217 0.812 0.376 0.319- 158 2.37 222 2.37 209 2.37 225 2.37
218 0.937 0.374 0.684- 226 2.38 29 2.38 221 2.38 210 2.39
219 0.812 0.376 0.481- 156 2.37 220 2.37 211 2.37 227 2.37
220 0.937 0.376 0.521- 27 2.37 219 2.37 212 2.37 228 2.37
221 0.814 0.375 0.642- 154 2.35 213 2.36 229 2.37 218 2.38
222 0.937 0.376 0.360- 25 2.37 217 2.37 214 2.37 230 2.37
223 0.773 0.373 0.807- 159 2.34 215 2.39 231 2.40
224 0.937 0.376 0.198- 270 1.49 286 1.49 216 2.37 232 2.37
225 0.812 0.501 0.279- 168 2.37 217 2.37 232 2.37 233 2.37
226 0.938 0.497 0.726- 218 2.38 231 2.38 39 2.39 234 2.40
227 0.812 0.501 0.440- 166 2.37 219 2.37 230 2.37 235 2.37
228 0.937 0.501 0.561- 37 2.35 229 2.35 220 2.37 236 2.37
229 0.813 0.500 0.602- 228 2.35 237 2.36 221 2.37 164 2.38
230 0.937 0.501 0.400- 35 2.37 222 2.37 227 2.37 238 2.37
231 0.808 0.489 0.763- 239 2.31 162 2.37 226 2.38 223 2.40
232 0.937 0.501 0.238- 33 2.37 224 2.37 225 2.37 240 2.37
233 0.812 0.626 0.319- 174 2.37 238 2.37 225 2.37 241 2.37
234 0.938 0.625 0.685- 242 2.39 45 2.39 237 2.39 226 2.40
235 0.812 0.626 0.481- 172 2.37 236 2.37 227 2.37 243 2.37
236 0.937 0.626 0.521- 43 2.37 235 2.37 228 2.37 244 2.37
237 0.816 0.625 0.642- 170 2.34 229 2.36 245 2.37 234 2.39
238 0.937 0.626 0.360- 41 2.37 233 2.37 230 2.37 246 2.37
239 0.771 0.625 0.785- 175 2.26 247 2.31 231 2.31
240 0.937 0.626 0.198- 271 1.49 287 1.49 232 2.37 248 2.37
241 0.812 0.751 0.279- 184 2.37 233 2.37 248 2.37 249 2.37
242 0.938 0.752 0.725- 55 2.37 250 2.38 247 2.38 234 2.39
243 0.812 0.751 0.440- 182 2.37 235 2.37 246 2.37 251 2.37
244 0.937 0.751 0.561- 53 2.35 245 2.35 236 2.37 252 2.37
245 0.814 0.750 0.602- 244 2.35 253 2.37 237 2.37 180 2.38
246 0.937 0.751 0.400- 51 2.37 238 2.37 243 2.37 254 2.37
247 0.809 0.761 0.763- 239 2.31 178 2.37 242 2.38 255 2.40
248 0.937 0.751 0.238- 49 2.37 240 2.37 241 2.37 256 2.37
249 0.812 0.876 0.319- 190 2.37 254 2.37 241 2.37 193 2.37
250 0.937 0.877 0.684- 242 2.38 61 2.38 253 2.38 194 2.39
251 0.812 0.876 0.481- 188 2.37 252 2.37 243 2.37 195 2.37
252 0.937 0.876 0.521- 59 2.37 251 2.37 244 2.37 196 2.37
253 0.814 0.876 0.642- 186 2.35 197 2.36 245 2.37 250 2.38
254 0.937 0.876 0.360- 57 2.37 249 2.37 246 2.37 198 2.37
255 0.774 0.877 0.807- 191 2.34 199 2.39 247 2.40
256 0.937 0.876 0.198- 272 1.49 288 1.49 200 2.37 248 2.37
257 0.137 0.126 0.161- 16 1.49
258 0.137 0.376 0.161- 32 1.49
259 0.096 0.626 0.184- 48 1.49
260 0.137 0.876 0.161- 64 1.49
261 0.387 0.126 0.161- 80 1.49
262 0.387 0.376 0.161- 96 1.49
263 0.346 0.626 0.184- 112 1.49
264 0.387 0.876 0.161- 128 1.49
265 0.637 0.126 0.161- 144 1.49
266 0.637 0.376 0.161- 160 1.49
267 0.738 0.626 0.161- 176 1.49
268 0.637 0.876 0.161- 192 1.49
269 0.887 0.126 0.161- 208 1.49
270 0.887 0.376 0.161- 224 1.49
271 0.988 0.626 0.161- 240 1.49
272 0.887 0.876 0.161- 256 1.49
273 0.278 0.126 0.184- 16 1.49
274 0.279 0.376 0.184- 32 1.49
275 0.238 0.626 0.161- 48 1.49
276 0.279 0.876 0.184- 64 1.49
277 0.528 0.126 0.184- 80 1.49
278 0.528 0.376 0.184- 96 1.49
279 0.488 0.626 0.161- 112 1.49
280 0.529 0.876 0.184- 128 1.49
281 0.778 0.126 0.184- 144 1.49
282 0.779 0.376 0.184- 160 1.49
283 0.596 0.626 0.184- 176 1.49
284 0.779 0.876 0.184- 192 1.49
285 0.028 0.126 0.184- 208 1.49
286 0.029 0.376 0.184- 224 1.49
287 0.846 0.626 0.184- 240 1.49
288 0.029 0.876 0.184- 256 1.49
289 0.287 0.622 0.850-
290 0.392 0.391 0.915- 292 1.04
291 0.320 0.400 0.859- 292 1.18
292 0.359 0.396 0.889- 290 1.04 291 1.18
LATTYP: Found a simple tetragonal cell.
ALAT = 15.4689200000
C/A-ratio = 2.1899628416
Lattice vectors:
A1 = ( 15.4689200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 15.4689200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 33.8763600000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained 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 : 8106.1890
direct lattice vectors reciprocal lattice vectors
15.468920000 0.000000000 0.000000000 0.064645754 0.000000000 0.000000000
0.000000000 15.468920000 0.000000000 0.000000000 0.064645754 0.000000000
0.000000000 0.000000000 33.876360000 0.000000000 0.000000000 0.029519110
length of vectors
15.468920000 15.468920000 33.876360000 0.064645754 0.064645754 0.029519110
position of ions in fractional coordinates (direct lattice)
0.062338150 0.000788510 0.278792810
0.187152870 0.003495940 0.718296270
0.062338150 0.000788510 0.440235480
0.187338150 0.000788510 0.561317480
0.061395020 0.001468280 0.601392740
0.187338150 0.000788510 0.399874810
0.069265640 0.989583040 0.763364860
0.187338150 0.000788510 0.238432140
0.062338150 0.125788510 0.319153480
0.187786850 0.129524440 0.679330300
0.062338150 0.125788510 0.480596150
0.187338150 0.125788510 0.520956810
0.059824660 0.125969290 0.642207620
0.187338150 0.125788510 0.359514140
0.127836960 0.121839000 0.783234340
0.187338150 0.125788510 0.198071470
0.062338150 0.250788510 0.278792810
0.187697550 0.253747320 0.718831140
0.062338150 0.250788510 0.440235480
0.187338150 0.250788510 0.561317480
0.061494500 0.250436690 0.601533110
0.187338150 0.250788510 0.399874810
0.069386820 0.253548680 0.763547810
0.187338150 0.250788510 0.238432140
0.062338150 0.375788510 0.319153480
0.184747370 0.379529820 0.680207830
0.062338150 0.375788510 0.480596150
0.187338150 0.375788510 0.520956810
0.059352810 0.375941240 0.641453590
0.187338150 0.375788510 0.359514140
0.105085050 0.369210140 0.808316290
0.187338150 0.375788510 0.198071470
0.062338150 0.500788510 0.278792810
0.187409290 0.507165390 0.719730170
0.062338150 0.500788510 0.440235480
0.187338150 0.500788510 0.561317480
0.061138110 0.500805410 0.601370330
0.187338150 0.500788510 0.399874810
0.065979200 0.483352870 0.765094820
0.187338150 0.500788510 0.238432140
0.062338150 0.625788510 0.319153480
0.188943610 0.627427940 0.677879530
0.062338150 0.625788510 0.480596150
0.187338150 0.625788510 0.520956810
0.059729820 0.625505060 0.641696350
0.187338150 0.625788510 0.359514140
0.115275720 0.618111500 0.781442240
0.187338150 0.625788510 0.198071470
0.062338150 0.750788510 0.278792810
0.188101520 0.753324300 0.715872200
0.062338150 0.750788510 0.440235480
0.187338150 0.750788510 0.561317480
0.061208580 0.750453480 0.601404010
0.187338150 0.750788510 0.399874810
0.070444490 0.755045760 0.759933440
0.187338150 0.750788510 0.238432140
0.062338150 0.875788510 0.319153480
0.187178480 0.879921550 0.678154960
0.062338150 0.875788510 0.480596150
0.187338150 0.875788510 0.520956810
0.059699610 0.876205680 0.640925990
0.187338150 0.875788510 0.359514140
0.104058870 0.869697450 0.805470310
0.187338150 0.875788510 0.198071470
0.312338150 0.000788510 0.278792810
0.437728470 0.001638770 0.726384690
0.312338150 0.000788510 0.440235480
0.437338150 0.000788510 0.561317480
0.313347670 0.001775480 0.601193800
0.437338150 0.000788510 0.399874810
0.306293570 0.009815510 0.763349290
0.437338150 0.000788510 0.238432140
0.312338150 0.125788510 0.319153480
0.436876460 0.126202640 0.684735920
0.312338150 0.125788510 0.480596150
0.437338150 0.125788510 0.520956810
0.314730470 0.126315890 0.641750300
0.437338150 0.125788510 0.359514140
0.270651420 0.127121920 0.805417020
0.437338150 0.125788510 0.198071470
0.312338150 0.250788510 0.278792810
0.436322830 0.249905410 0.726992100
0.312338150 0.250788510 0.440235480
0.437338150 0.250788510 0.561317480
0.312853810 0.251279140 0.601693900
0.437338150 0.250788510 0.399874810
0.304046440 0.246846420 0.763566290
0.437338150 0.250788510 0.238432140
0.312338150 0.375788510 0.319153480
0.437033670 0.373108730 0.684322510
0.312338150 0.375788510 0.480596150
0.437338150 0.375788510 0.520956810
0.313056870 0.376407080 0.642380290
0.437338150 0.375788510 0.359514140
0.260569390 0.373244390 0.796412270
0.437338150 0.375788510 0.198071470
0.312338150 0.500788510 0.278792810
0.436125750 0.499355180 0.723958450
0.312338150 0.500788510 0.440235480
0.437338150 0.500788510 0.561317480
0.313530710 0.500020050 0.601298390
0.437338150 0.500788510 0.399874810
0.307787680 0.497184550 0.762289080
0.437338150 0.500788510 0.238432140
0.312338150 0.625788510 0.319153480
0.438575460 0.625044880 0.683185220
0.312338150 0.625788510 0.480596150
0.437338150 0.625788510 0.520956810
0.316025280 0.625605430 0.640621740
0.437338150 0.625788510 0.359514140
0.264959150 0.624290400 0.793623540
0.437338150 0.625788510 0.198071470
0.312338150 0.750788510 0.278792810
0.437384780 0.751703470 0.722996260
0.312338150 0.750788510 0.440235480
0.437338150 0.750788510 0.561317480
0.313499910 0.751562140 0.601284910
0.437338150 0.750788510 0.399874810
0.307713900 0.749827760 0.760155650
0.437338150 0.750788510 0.238432140
0.312338150 0.875788510 0.319153480
0.437519210 0.878523500 0.683769770
0.312338150 0.875788510 0.480596150
0.437338150 0.875788510 0.520956810
0.314966470 0.877211880 0.641069870
0.437338150 0.875788510 0.359514140
0.246207450 0.878395340 0.782867520
0.437338150 0.875788510 0.198071470
0.562338150 0.000788510 0.278792810
0.687273600 0.001402620 0.719040580
0.562338150 0.000788510 0.440235480
0.687338150 0.000788510 0.561317480
0.561420620 0.001053510 0.601419530
0.687338150 0.000788510 0.399874810
0.567894440 0.011289490 0.764538500
0.687338150 0.000788510 0.238432140
0.562338150 0.125788510 0.319153480
0.685588100 0.125736680 0.679763500
0.562338150 0.125788510 0.480596150
0.687338150 0.125788510 0.520956810
0.559081660 0.125850590 0.641743580
0.687338150 0.125788510 0.359514140
0.604794500 0.125770720 0.808244730
0.687338150 0.125788510 0.198071470
0.562338150 0.250788510 0.278792810
0.686999040 0.249860990 0.719158350
0.562338150 0.250788510 0.440235480
0.687338150 0.250788510 0.561317480
0.561370790 0.250619200 0.601436780
0.687338150 0.250788510 0.399874810
0.567421010 0.240255940 0.764542040
0.687338150 0.250788510 0.238432140
0.562338150 0.375788510 0.319153480
0.686821760 0.373428110 0.679947310
0.562338150 0.375788510 0.480596150
0.687338150 0.375788510 0.520956810
0.559932870 0.375014560 0.641783600
0.687338150 0.375788510 0.359514140
0.633168650 0.367862950 0.781216700
0.687338150 0.375788510 0.198071470
0.562338150 0.500788510 0.278792810
0.690107810 0.501294940 0.718370340
0.562338150 0.500788510 0.440235480
0.687338150 0.500788510 0.561317480
0.561473580 0.500018990 0.601480300
0.687338150 0.500788510 0.399874810
0.566534200 0.495495740 0.760432590
0.687338150 0.500788510 0.238432140
0.562338150 0.625788510 0.319153480
0.688933610 0.625348150 0.679145050
0.562338150 0.625788510 0.480596150
0.687338150 0.625788510 0.520956810
0.561845010 0.625499670 0.641218220
0.687338150 0.625788510 0.359514140
0.624807170 0.625419020 0.779914740
0.687338150 0.625788510 0.198071470
0.562338150 0.750788510 0.278792810
0.690730180 0.749613130 0.718215960
0.562338150 0.750788510 0.440235480
0.687338150 0.750788510 0.561317480
0.561470110 0.751228080 0.601518960
0.687338150 0.750788510 0.399874810
0.566965130 0.755351580 0.760117820
0.687338150 0.750788510 0.238432140
0.562338150 0.875788510 0.319153480
0.687496310 0.877650760 0.679932600
0.562338150 0.875788510 0.480596150
0.687338150 0.875788510 0.520956810
0.560820420 0.876486050 0.641636880
0.687338150 0.875788510 0.359514140
0.633357760 0.883245950 0.780734790
0.687338150 0.875788510 0.198071470
0.812338150 0.000788510 0.278792810
0.937789510 0.999726260 0.726229570
0.812338150 0.000788510 0.440235480
0.937338150 0.000788510 0.561317480
0.813114720 0.000922440 0.601605890
0.937338150 0.000788510 0.399874810
0.806536720 0.994295540 0.763261980
0.937338150 0.000788510 0.238432140
0.812338150 0.125788510 0.319153480
0.937293920 0.125516270 0.685317440
0.812338150 0.125788510 0.480596150
0.937338150 0.125788510 0.520956810
0.814014780 0.125348830 0.642522680
0.937338150 0.125788510 0.359514140
0.747004890 0.125445480 0.782287470
0.937338150 0.125788510 0.198071470
0.812338150 0.250788510 0.278792810
0.937766140 0.250401410 0.726417900
0.812338150 0.250788510 0.440235480
0.937338150 0.250788510 0.561317480
0.813148930 0.250153440 0.601705040
0.937338150 0.250788510 0.399874810
0.806314750 0.256731690 0.763282010
0.937338150 0.250788510 0.238432140
0.812338150 0.375788510 0.319153480
0.936986330 0.373695650 0.683932690
0.812338150 0.375788510 0.480596150
0.937338150 0.375788510 0.520956810
0.813688490 0.375113370 0.641776110
0.937338150 0.375788510 0.359514140
0.773404990 0.373428050 0.807013560
0.937338150 0.375788510 0.198071470
0.812338150 0.500788510 0.278792810
0.938352220 0.497155700 0.725671800
0.812338150 0.500788510 0.440235480
0.937338150 0.500788510 0.561317480
0.813404750 0.500261600 0.601512340
0.937338150 0.500788510 0.399874810
0.808105210 0.489179080 0.762718430
0.937338150 0.500788510 0.238432140
0.812338150 0.625788510 0.319153480
0.937890160 0.624627570 0.685182990
0.812338150 0.625788510 0.480596150
0.937338150 0.625788510 0.520956810
0.816110120 0.625005370 0.641609720
0.937338150 0.625788510 0.359514140
0.770589490 0.625387760 0.784593360
0.937338150 0.625788510 0.198071470
0.812338150 0.750788510 0.278792810
0.938121250 0.752498580 0.724601780
0.812338150 0.750788510 0.440235480
0.937338150 0.750788510 0.561317480
0.813514350 0.750385480 0.601576770
0.937338150 0.750788510 0.399874810
0.808946410 0.761139840 0.762526680
0.937338150 0.750788510 0.238432140
0.812338150 0.875788510 0.319153480
0.937473080 0.876997690 0.683546810
0.812338150 0.875788510 0.480596150
0.937338150 0.875788510 0.520956810
0.814049450 0.875807500 0.641557630
0.937338150 0.875788510 0.359514140
0.773507670 0.877152620 0.806642610
0.937338150 0.875788510 0.198071470
0.136866990 0.125776440 0.160688410
0.136978230 0.375652900 0.160651530
0.096108300 0.625783970 0.184126460
0.136977440 0.875894190 0.160652010
0.386861780 0.125777730 0.160688400
0.386974250 0.375656210 0.160650420
0.346118690 0.625784280 0.184111460
0.386977730 0.875897360 0.160650700
0.636861210 0.125777350 0.160690010
0.636964500 0.375653840 0.160654910
0.737569810 0.625776100 0.160610200
0.636971190 0.875899750 0.160653660
0.886863860 0.125777340 0.160689360
0.886964490 0.375655190 0.160655250
0.987583330 0.625792090 0.160614950
0.886966480 0.875897820 0.160654620
0.278462660 0.125774930 0.183989390
0.278511820 0.375943200 0.184052980
0.237580370 0.625772440 0.160613520
0.278512990 0.875608260 0.184054890
0.528452950 0.125776290 0.183976140
0.528499750 0.375944250 0.184037330
0.487588720 0.625772940 0.160614370
0.528507520 0.875597940 0.184047810
0.778458550 0.125775150 0.183984400
0.778502180 0.375943010 0.184042190
0.596105130 0.625784780 0.184130310
0.778508760 0.875607980 0.184050770
0.028461980 0.125780180 0.183988810
0.028504940 0.375947830 0.184044390
0.846107820 0.625779430 0.184125520
0.028505490 0.875608240 0.184045090
0.287285710 0.622443750 0.849923620
0.392498130 0.391269070 0.915398710
0.319940420 0.400134030 0.858991330
0.358629320 0.395624280 0.888983940
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
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----------------------------------------------------------------------------------------
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)
0.064645754 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.064645754 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.029519110 0.000000000 0.000000000 1.000000000
Length of vectors
0.064645754 0.064645754 0.029519110
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= 680
number of dos NEDOS = 301 number of ions NIONS = 292
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = ******
max r-space proj IRMAX = 1274 max aug-charges IRDMAX= 4634
dimension x,y,z NGX = 80 NGY = 80 NGZ = 168
dimension x,y,z NGXF= 160 NGYF= 160 NGZF= 336
support grid NGXF= 160 NGYF= 160 NGZF= 336
ions per type = 256 34 2
NGX,Y,Z is equivalent to a cutoff of 8.60, 8.60, 8.24 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.20, 17.20, 16.49 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 25.23 25.23 55.24*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
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.547E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 1.00 12.01
Ionic Valenz
ZVAL = 4.00 1.00 4.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32 0.77
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 1066.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.37E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 27.76 187.34
Fermi-wavevector in a.u.,A,eV,Ry = 0.832508 1.573212 9.429780 0.693069
Thomas-Fermi vector in A = 1.945575
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 147
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 : 8106.19
direct lattice vectors reciprocal lattice vectors
15.468920000 0.000000000 0.000000000 0.064645754 0.000000000 0.000000000
0.000000000 15.468920000 0.000000000 0.000000000 0.064645754 0.000000000
0.000000000 0.000000000 33.876360000 0.000000000 0.000000000 0.029519110
length of vectors
15.468920000 15.468920000 33.876360000 0.064645754 0.064645754 0.029519110
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)
0.06233815 0.00078851 0.27879281
0.18715287 0.00349594 0.71829627
0.06233815 0.00078851 0.44023548
0.18733815 0.00078851 0.56131748
0.06139502 0.00146828 0.60139274
0.18733815 0.00078851 0.39987481
0.06926564 0.98958304 0.76336486
0.18733815 0.00078851 0.23843214
0.06233815 0.12578851 0.31915348
0.18778685 0.12952444 0.67933030
0.06233815 0.12578851 0.48059615
0.18733815 0.12578851 0.52095681
0.05982466 0.12596929 0.64220762
0.18733815 0.12578851 0.35951414
0.12783696 0.12183900 0.78323434
0.18733815 0.12578851 0.19807147
0.06233815 0.25078851 0.27879281
0.18769755 0.25374732 0.71883114
0.06233815 0.25078851 0.44023548
0.18733815 0.25078851 0.56131748
0.06149450 0.25043669 0.60153311
0.18733815 0.25078851 0.39987481
0.06938682 0.25354868 0.76354781
0.18733815 0.25078851 0.23843214
0.06233815 0.37578851 0.31915348
0.18474737 0.37952982 0.68020783
0.06233815 0.37578851 0.48059615
0.18733815 0.37578851 0.52095681
0.05935281 0.37594124 0.64145359
0.18733815 0.37578851 0.35951414
0.10508505 0.36921014 0.80831629
0.18733815 0.37578851 0.19807147
0.06233815 0.50078851 0.27879281
0.18740929 0.50716539 0.71973017
0.06233815 0.50078851 0.44023548
0.18733815 0.50078851 0.56131748
0.06113811 0.50080541 0.60137033
0.18733815 0.50078851 0.39987481
0.06597920 0.48335287 0.76509482
0.18733815 0.50078851 0.23843214
0.06233815 0.62578851 0.31915348
0.18894361 0.62742794 0.67787953
0.06233815 0.62578851 0.48059615
0.18733815 0.62578851 0.52095681
0.05972982 0.62550506 0.64169635
0.18733815 0.62578851 0.35951414
0.11527572 0.61811150 0.78144224
0.18733815 0.62578851 0.19807147
0.06233815 0.75078851 0.27879281
0.18810152 0.75332430 0.71587220
0.06233815 0.75078851 0.44023548
0.18733815 0.75078851 0.56131748
0.06120858 0.75045348 0.60140401
0.18733815 0.75078851 0.39987481
0.07044449 0.75504576 0.75993344
0.18733815 0.75078851 0.23843214
0.06233815 0.87578851 0.31915348
0.18717848 0.87992155 0.67815496
0.06233815 0.87578851 0.48059615
0.18733815 0.87578851 0.52095681
0.05969961 0.87620568 0.64092599
0.18733815 0.87578851 0.35951414
0.10405887 0.86969745 0.80547031
0.18733815 0.87578851 0.19807147
0.31233815 0.00078851 0.27879281
0.43772847 0.00163877 0.72638469
0.31233815 0.00078851 0.44023548
0.43733815 0.00078851 0.56131748
0.31334767 0.00177548 0.60119380
0.43733815 0.00078851 0.39987481
0.30629357 0.00981551 0.76334929
0.43733815 0.00078851 0.23843214
0.31233815 0.12578851 0.31915348
0.43687646 0.12620264 0.68473592
0.31233815 0.12578851 0.48059615
0.43733815 0.12578851 0.52095681
0.31473047 0.12631589 0.64175030
0.43733815 0.12578851 0.35951414
0.27065142 0.12712192 0.80541702
0.43733815 0.12578851 0.19807147
0.31233815 0.25078851 0.27879281
0.43632283 0.24990541 0.72699210
0.31233815 0.25078851 0.44023548
0.43733815 0.25078851 0.56131748
0.31285381 0.25127914 0.60169390
0.43733815 0.25078851 0.39987481
0.30404644 0.24684642 0.76356629
0.43733815 0.25078851 0.23843214
0.31233815 0.37578851 0.31915348
0.43703367 0.37310873 0.68432251
0.31233815 0.37578851 0.48059615
0.43733815 0.37578851 0.52095681
0.31305687 0.37640708 0.64238029
0.43733815 0.37578851 0.35951414
0.26056939 0.37324439 0.79641227
0.43733815 0.37578851 0.19807147
0.31233815 0.50078851 0.27879281
0.43612575 0.49935518 0.72395845
0.31233815 0.50078851 0.44023548
0.43733815 0.50078851 0.56131748
0.31353071 0.50002005 0.60129839
0.43733815 0.50078851 0.39987481
0.30778768 0.49718455 0.76228908
0.43733815 0.50078851 0.23843214
0.31233815 0.62578851 0.31915348
0.43857546 0.62504488 0.68318522
0.31233815 0.62578851 0.48059615
0.43733815 0.62578851 0.52095681
0.31602528 0.62560543 0.64062174
0.43733815 0.62578851 0.35951414
0.26495915 0.62429040 0.79362354
0.43733815 0.62578851 0.19807147
0.31233815 0.75078851 0.27879281
0.43738478 0.75170347 0.72299626
0.31233815 0.75078851 0.44023548
0.43733815 0.75078851 0.56131748
0.31349991 0.75156214 0.60128491
0.43733815 0.75078851 0.39987481
0.30771390 0.74982776 0.76015565
0.43733815 0.75078851 0.23843214
0.31233815 0.87578851 0.31915348
0.43751921 0.87852350 0.68376977
0.31233815 0.87578851 0.48059615
0.43733815 0.87578851 0.52095681
0.31496647 0.87721188 0.64106987
0.43733815 0.87578851 0.35951414
0.24620745 0.87839534 0.78286752
0.43733815 0.87578851 0.19807147
0.56233815 0.00078851 0.27879281
0.68727360 0.00140262 0.71904058
0.56233815 0.00078851 0.44023548
0.68733815 0.00078851 0.56131748
0.56142062 0.00105351 0.60141953
0.68733815 0.00078851 0.39987481
0.56789444 0.01128949 0.76453850
0.68733815 0.00078851 0.23843214
0.56233815 0.12578851 0.31915348
0.68558810 0.12573668 0.67976350
0.56233815 0.12578851 0.48059615
0.68733815 0.12578851 0.52095681
0.55908166 0.12585059 0.64174358
0.68733815 0.12578851 0.35951414
0.60479450 0.12577072 0.80824473
0.68733815 0.12578851 0.19807147
0.56233815 0.25078851 0.27879281
0.68699904 0.24986099 0.71915835
0.56233815 0.25078851 0.44023548
0.68733815 0.25078851 0.56131748
0.56137079 0.25061920 0.60143678
0.68733815 0.25078851 0.39987481
0.56742101 0.24025594 0.76454204
0.68733815 0.25078851 0.23843214
0.56233815 0.37578851 0.31915348
0.68682176 0.37342811 0.67994731
0.56233815 0.37578851 0.48059615
0.68733815 0.37578851 0.52095681
0.55993287 0.37501456 0.64178360
0.68733815 0.37578851 0.35951414
0.63316865 0.36786295 0.78121670
0.68733815 0.37578851 0.19807147
0.56233815 0.50078851 0.27879281
0.69010781 0.50129494 0.71837034
0.56233815 0.50078851 0.44023548
0.68733815 0.50078851 0.56131748
0.56147358 0.50001899 0.60148030
0.68733815 0.50078851 0.39987481
0.56653420 0.49549574 0.76043259
0.68733815 0.50078851 0.23843214
0.56233815 0.62578851 0.31915348
0.68893361 0.62534815 0.67914505
0.56233815 0.62578851 0.48059615
0.68733815 0.62578851 0.52095681
0.56184501 0.62549967 0.64121822
0.68733815 0.62578851 0.35951414
0.62480717 0.62541902 0.77991474
0.68733815 0.62578851 0.19807147
0.56233815 0.75078851 0.27879281
0.69073018 0.74961313 0.71821596
0.56233815 0.75078851 0.44023548
0.68733815 0.75078851 0.56131748
0.56147011 0.75122808 0.60151896
0.68733815 0.75078851 0.39987481
0.56696513 0.75535158 0.76011782
0.68733815 0.75078851 0.23843214
0.56233815 0.87578851 0.31915348
0.68749631 0.87765076 0.67993260
0.56233815 0.87578851 0.48059615
0.68733815 0.87578851 0.52095681
0.56082042 0.87648605 0.64163688
0.68733815 0.87578851 0.35951414
0.63335776 0.88324595 0.78073479
0.68733815 0.87578851 0.19807147
0.81233815 0.00078851 0.27879281
0.93778951 0.99972626 0.72622957
0.81233815 0.00078851 0.44023548
0.93733815 0.00078851 0.56131748
0.81311472 0.00092244 0.60160589
0.93733815 0.00078851 0.39987481
0.80653672 0.99429554 0.76326198
0.93733815 0.00078851 0.23843214
0.81233815 0.12578851 0.31915348
0.93729392 0.12551627 0.68531744
0.81233815 0.12578851 0.48059615
0.93733815 0.12578851 0.52095681
0.81401478 0.12534883 0.64252268
0.93733815 0.12578851 0.35951414
0.74700489 0.12544548 0.78228747
0.93733815 0.12578851 0.19807147
0.81233815 0.25078851 0.27879281
0.93776614 0.25040141 0.72641790
0.81233815 0.25078851 0.44023548
0.93733815 0.25078851 0.56131748
0.81314893 0.25015344 0.60170504
0.93733815 0.25078851 0.39987481
0.80631475 0.25673169 0.76328201
0.93733815 0.25078851 0.23843214
0.81233815 0.37578851 0.31915348
0.93698633 0.37369565 0.68393269
0.81233815 0.37578851 0.48059615
0.93733815 0.37578851 0.52095681
0.81368849 0.37511337 0.64177611
0.93733815 0.37578851 0.35951414
0.77340499 0.37342805 0.80701356
0.93733815 0.37578851 0.19807147
0.81233815 0.50078851 0.27879281
0.93835222 0.49715570 0.72567180
0.81233815 0.50078851 0.44023548
0.93733815 0.50078851 0.56131748
0.81340475 0.50026160 0.60151234
0.93733815 0.50078851 0.39987481
0.80810521 0.48917908 0.76271843
0.93733815 0.50078851 0.23843214
0.81233815 0.62578851 0.31915348
0.93789016 0.62462757 0.68518299
0.81233815 0.62578851 0.48059615
0.93733815 0.62578851 0.52095681
0.81611012 0.62500537 0.64160972
0.93733815 0.62578851 0.35951414
0.77058949 0.62538776 0.78459336
0.93733815 0.62578851 0.19807147
0.81233815 0.75078851 0.27879281
0.93812125 0.75249858 0.72460178
0.81233815 0.75078851 0.44023548
0.93733815 0.75078851 0.56131748
0.81351435 0.75038548 0.60157677
0.93733815 0.75078851 0.39987481
0.80894641 0.76113984 0.76252668
0.93733815 0.75078851 0.23843214
0.81233815 0.87578851 0.31915348
0.93747308 0.87699769 0.68354681
0.81233815 0.87578851 0.48059615
0.93733815 0.87578851 0.52095681
0.81404945 0.87580750 0.64155763
0.93733815 0.87578851 0.35951414
0.77350767 0.87715262 0.80664261
0.93733815 0.87578851 0.19807147
0.13686699 0.12577644 0.16068841
0.13697823 0.37565290 0.16065153
0.09610830 0.62578397 0.18412646
0.13697744 0.87589419 0.16065201
0.38686178 0.12577773 0.16068840
0.38697425 0.37565621 0.16065042
0.34611869 0.62578428 0.18411146
0.38697773 0.87589736 0.16065070
0.63686121 0.12577735 0.16069001
0.63696450 0.37565384 0.16065491
0.73756981 0.62577610 0.16061020
0.63697119 0.87589975 0.16065366
0.88686386 0.12577734 0.16068936
0.88696449 0.37565519 0.16065525
0.98758333 0.62579209 0.16061495
0.88696648 0.87589782 0.16065462
0.27846266 0.12577493 0.18398939
0.27851182 0.37594320 0.18405298
0.23758037 0.62577244 0.16061352
0.27851299 0.87560826 0.18405489
0.52845295 0.12577629 0.18397614
0.52849975 0.37594425 0.18403733
0.48758872 0.62577294 0.16061437
0.52850752 0.87559794 0.18404781
0.77845855 0.12577515 0.18398440
0.77850218 0.37594301 0.18404219
0.59610513 0.62578478 0.18413031
0.77850876 0.87560798 0.18405077
0.02846198 0.12578018 0.18398881
0.02850494 0.37594783 0.18404439
0.84610782 0.62577943 0.18412552
0.02850549 0.87560824 0.18404509
0.28728571 0.62244375 0.84992362
0.39249813 0.39126907 0.91539871
0.31994042 0.40013403 0.85899133
0.35862932 0.39562428 0.88898394
position of ions in cartesian coordinates (Angst):
0.96430386 0.01219740 9.44448560
2.89505277 0.05407842 24.33326303
0.96430386 0.01219740 14.91357561
2.89791886 0.01219740 19.01539303
0.94971465 0.02271271 20.37299696
2.89791886 0.01219740 13.54630302
1.07146464 15.30778088 25.86002281
2.89791886 0.01219740 8.07721301
0.96430386 1.94581240 10.81175818
2.90485976 2.00360320 23.01323780
0.96430386 1.94581240 16.28084819
2.89791886 1.94581240 17.64812044
0.92542288 1.94860887 21.75565653
2.89791886 1.94581240 12.17903043
1.97749971 1.88471774 26.53312847
2.89791886 1.94581240 6.70994042
0.96430386 3.87942740 9.44448560
2.90347839 3.92519699 24.35138248
0.96430386 3.87942740 14.91357561
2.89791886 3.87942740 19.01539303
0.95125350 3.87398512 20.37775219
2.89791886 3.87942740 13.54630302
1.07333917 3.92212425 25.86622049
2.89791886 3.87942740 8.07721301
0.96430386 5.81304240 10.81175818
2.85784229 5.87091642 23.04296532
0.96430386 5.81304240 16.28084819
2.89791886 5.81304240 17.64812044
0.91812387 5.81540497 21.73011274
2.89791886 5.81304240 12.17903043
1.62555223 5.71128212 27.38281363
2.89791886 5.81304240 6.70994042
0.96430386 7.74665740 9.44448560
2.89901931 7.84530084 24.38183834
0.96430386 7.74665740 14.91357561
2.89791886 7.74665740 19.01539303
0.94574053 7.74691882 20.37223779
2.89791886 7.74665740 13.54630302
1.02062697 7.47694688 25.91862756
2.89791886 7.74665740 8.07721301
0.96430386 9.68027240 10.81175818
2.92275359 9.70563261 22.96409099
0.96430386 9.68027240 16.28084819
2.89791886 9.68027240 17.64812044
0.92395581 9.67588773 21.73833656
2.89791886 9.68027240 12.17903043
1.78319089 9.56151734 26.47241864
2.89791886 9.68027240 6.70994042
0.96430386 11.61388740 9.44448560
2.90972736 11.65311333 24.25114436
0.96430386 11.61388740 14.91357561
2.89791886 11.61388740 19.01539303
0.94683063 11.60870485 20.37337875
2.89791886 11.61388740 13.54630302
1.08970018 11.67974246 25.74377879
2.89791886 11.61388740 8.07721301
0.96430386 13.54750240 10.81175818
2.89544893 13.61143606 22.97342156
0.96430386 13.54750240 16.28084819
2.89791886 13.54750240 17.64812044
0.92348849 13.55395557 21.71223957
2.89791886 13.54750240 12.17903043
1.60967834 13.45328028 27.28640219
2.89791886 13.54750240 6.70994042
4.83153386 0.01219740 9.44448560
6.77118668 0.02535000 24.60726926
4.83153386 0.01219740 14.91357561
6.76514886 0.01219740 19.01539303
4.84715004 0.02746476 20.36625760
6.76514886 0.01219740 13.54630302
4.73803073 0.15183534 25.85949535
6.76514886 0.01219740 8.07721301
4.83153386 1.94581240 10.81175818
6.75800701 1.95221854 23.19636053
4.83153386 1.94581240 16.28084819
6.76514886 1.94581240 17.64812044
4.86854046 1.95397040 21.74016419
6.76514886 1.94581240 12.17903043
4.18668516 1.96643881 27.28459692
6.76514886 1.94581240 6.70994042
4.83153386 3.87942740 9.44448560
6.74944295 3.86576679 24.62784610
4.83153386 3.87942740 14.91357561
6.76514886 3.87942740 19.01539303
4.83951056 3.88701691 20.38319917
6.76514886 3.87942740 13.54630302
4.70327006 3.81844752 25.86684652
6.76514886 3.87942740 8.07721301
4.83153386 5.81304240 10.81175818
6.76043888 5.77158910 23.18235570
4.83153386 5.81304240 16.28084819
6.76514886 5.81304240 17.64812044
4.84265168 5.82261101 21.76150596
6.76514886 5.81304240 12.17903043
4.03072705 5.77368761 26.97954877
6.76514886 5.81304240 6.70994042
4.83153386 7.74665740 9.44448560
6.74639434 7.72448533 24.52507708
4.83153386 7.74665740 14.91357561
6.76514886 7.74665740 19.01539303
4.84998147 7.73477015 20.36980073
6.76514886 7.74665740 13.54630302
4.76114300 7.69090803 25.82357930
6.76514886 7.74665740 8.07721301
4.83153386 9.68027240 10.81175818
6.78428870 9.66876925 23.14382846
4.83153386 9.68027240 16.28084819
6.76514886 9.68027240 17.64812044
4.88856977 9.67744035 21.70193269
6.76514886 9.68027240 12.17903043
4.09863189 9.65709825 26.88507675
6.76514886 9.68027240 6.70994042
4.83153386 11.61388740 9.44448560
6.76587017 11.62804084 24.49248158
4.83153386 11.61388740 14.91357561
6.76514886 11.61388740 19.01539303
4.84950503 11.62585462 20.36934407
6.76514886 11.61388740 13.54630302
4.76000170 11.59902563 25.75130646
6.76514886 11.61388740 8.07721301
4.83153386 13.54750240 10.81175818
6.76794966 13.58980974 23.16363089
4.83153386 13.54750240 16.28084819
6.76514886 13.54750240 17.64812044
4.87219113 13.56952039 21.71711370
6.76514886 13.54750240 12.17903043
3.80856335 13.58782724 26.52070194
6.76514886 13.54750240 6.70994042
8.69876386 0.01219740 9.44448560
10.63138034 0.02169702 24.35847754
8.69876386 0.01219740 14.91357561
10.63237886 0.01219740 19.01539303
8.68457066 0.01629666 20.37390451
10.63237886 0.01219740 13.54630302
8.78471366 0.17463622 25.89978146
10.63237886 0.01219740 8.07721301
8.69876386 1.94581240 10.81175818
10.60530747 1.94501064 23.02791304
8.69876386 1.94581240 16.28084819
10.63237886 1.94581240 17.64812044
8.64838947 1.94677271 21.73993654
10.63237886 1.94581240 12.17903043
9.35551774 1.94553721 27.38038944
10.63237886 1.94581240 6.70994042
8.69876386 3.87942740 9.44448560
10.62713319 3.86507967 24.36246716
8.69876386 3.87942740 14.91357561
10.63237886 3.87942740 19.01539303
8.68379984 3.87680836 20.37448888
10.63237886 3.87942740 13.54630302
8.77739021 3.71649992 25.89990138
10.63237886 3.87942740 8.07721301
8.69876386 5.81304240 10.81175818
10.62439086 5.77652956 23.03413985
8.69876386 5.81304240 16.28084819
10.63237886 5.81304240 17.64812044
8.66155677 5.80107023 21.74129228
10.63237886 5.81304240 12.17903043
9.79443519 5.69044254 26.46477817
10.63237886 5.81304240 6.70994042
8.69876386 7.74665740 9.44448560
10.67522250 7.75449132 24.33577225
8.69876386 7.74665740 14.91357561
10.63237886 7.74665740 19.01539303
8.68538989 7.73475375 20.37596318
10.63237886 7.74665740 13.54630302
8.76367222 7.66478396 25.76068817
10.63237886 7.74665740 8.07721301
8.69876386 9.68027240 10.81175818
10.65705890 9.67346050 23.00696221
8.69876386 9.68027240 16.28084819
10.63237886 9.68027240 17.64812044
8.69113551 9.67580436 21.72213926
10.63237886 9.68027240 12.17903043
9.66509213 9.67455679 26.42067250
10.63237886 9.68027240 6.70994042
8.69876386 11.61388740 9.44448560
10.68484990 11.59570554 24.33054242
8.69876386 11.61388740 14.91357561
10.63237886 11.61388740 19.01539303
8.68533621 11.62068707 20.37727284
10.63237886 11.61388740 13.54630302
8.77033824 11.68447316 25.75002491
10.63237886 11.61388740 8.07721301
8.69876386 13.54750240 10.81175818
10.63482542 13.57630939 23.03364153
8.69876386 13.54750240 16.28084819
10.63237886 13.54750240 17.64812044
8.67528621 13.55829259 21.73632194
10.63237886 13.54750240 12.17903043
9.79736052 13.66286094 26.44845281
10.63237886 13.54750240 6.70994042
12.56599386 0.01219740 9.44448560
14.50659091 15.46468554 24.60201436
12.56599386 0.01219740 14.91357561
14.49960886 0.01219740 19.01539303
12.57800655 0.01426915 20.38021771
14.49960886 0.01219740 13.54630302
12.47625200 15.38067816 25.85653761
14.49960886 0.01219740 8.07721301
12.56599386 1.94581240 10.81175818
14.49892466 1.94160114 23.21606031
12.56599386 1.94581240 16.28084819
14.49960886 1.94581240 17.64812044
12.59192951 1.93901102 21.76632962
14.49960886 1.94581240 12.17903043
11.55535888 1.94050609 26.50105196
14.49960886 1.94581240 6.70994042
12.56599386 3.87942740 9.44448560
14.50622940 3.87343938 24.60839429
12.56599386 3.87942740 14.91357561
14.49960886 3.87942740 19.01539303
12.57853575 3.86960355 20.38357655
14.49960886 3.87942740 13.54630302
12.47281836 3.97136197 25.85721615
14.49960886 3.87942740 8.07721301
12.56599386 5.81304240 10.81175818
14.49416658 5.78066811 23.16915002
12.56599386 5.81304240 16.28084819
14.49960886 5.81304240 17.64812044
12.58688216 5.80259871 21.74103854
14.49960886 5.81304240 12.17903043
11.96373992 5.77652863 27.33868188
14.49960886 5.81304240 6.70994042
12.56599386 7.74665740 9.44448560
14.51529542 7.69046175 24.58311914
12.56599386 7.74665740 14.91357561
14.49960886 7.74665740 19.01539303
12.58249301 7.73850667 20.37704857
14.49960886 7.74665740 13.54630302
12.50051485 7.56707205 25.83812411
14.49960886 7.74665740 8.07721301
12.56599386 9.68027240 10.81175818
14.50814785 9.66231391 23.21150564
12.56599386 9.68027240 16.28084819
14.49960886 9.68027240 17.64812044
12.62434216 9.66815807 21.73540185
14.49960886 9.68027240 12.17903043
11.92018717 9.67407323 26.57916712
14.49960886 9.68027240 6.70994042
12.56599386 11.61388740 9.44448560
14.51172257 11.64034033 24.54687076
12.56599386 11.61388740 14.91357561
14.49960886 11.61388740 19.01539303
12.58418840 11.60765296 20.37923123
14.49960886 11.61388740 13.54630302
12.51352730 11.77401129 25.83162832
14.49960886 11.61388740 8.07721301
12.56599386 13.54750240 10.81175818
14.50169608 13.56620711 23.15607781
12.56599386 13.54750240 16.28084819
14.49960886 13.54750240 17.64812044
12.59246582 13.54779615 21.73363723
14.49960886 13.54750240 12.17903043
11.96532827 13.56860371 27.32611545
14.49960886 13.54750240 6.70994042
2.11718452 1.94562569 5.44353842
2.11890528 5.81094466 5.44228906
1.48669160 9.68020217 6.23753424
2.11889306 13.54913715 5.44230533
5.98433393 1.94564564 5.44353809
5.98607372 5.81099586 5.44225146
5.35408233 9.68020696 6.23702610
5.98612755 13.54918619 5.44226095
9.85155511 1.94563976 5.44359263
9.85315289 5.81095920 5.44240357
11.40940839 9.68008043 5.44088895
9.85325638 13.54922316 5.44236122
13.71882610 1.94563961 5.44357061
13.72038274 5.81098008 5.44241508
15.27684753 9.68032778 5.44104987
13.72041352 13.54919331 5.44239374
4.30751661 1.94560233 6.23289081
4.30827706 5.81543529 6.23504501
3.67511174 9.68002381 5.44100142
4.30829516 13.54471413 6.23510971
8.17459641 1.94562337 6.23244195
8.17532035 5.81545153 6.23451484
7.54247090 9.68003155 5.44103022
8.17544055 13.54455449 6.23486987
12.04191303 1.94560573 6.23272177
12.04258794 5.81543235 6.23467948
9.22110257 9.68021470 6.23766467
12.04268973 13.54470979 6.23497014
0.44027609 1.94568354 6.23287116
0.44094064 5.81550691 6.23475401
13.08837418 9.68013194 6.23750240
0.44094914 13.54471382 6.23477773
4.44399967 9.62853257 28.79231852
6.07152217 6.05250994 31.01037624
4.94913276 6.18964130 29.09949953
5.54760826 6.11988034 30.11553999
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 147159
maximum and minimum number of plane-waves per node : 147159 147159
maximum number of plane-waves: 147159
maximum index in each direction:
IXMAX= 25 IYMAX= 25 IZMAX= 55
IXMIN= -25 IYMIN= -25 IZMIN= -55
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 108 to avoid them
WARNING: aliasing errors must be expected set NGY to 108 to avoid them
WARNING: aliasing errors must be expected set NGZ to 224 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 1338246. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 25736. kBytes
fftplans : 149320. kBytes
grid : 319590. kBytes
one-center: 897. kBytes
wavefun : 812703. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 51 NGY = 51 NGZ =111
(NGX =160 NGY =160 NGZ =336)
gives a total of 288711 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1066.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1181
Maximum index for augmentation-charges 2169 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.088
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 2x 2x 4
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.3599778E+04 (-0.3329377E+05)
number of electron 1066.0000000 magnetization
augmentation part 1066.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 299.61231903
Ewald energy TEWEN = 104404.89116207
-Hartree energ DENC = -131310.31591049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -2295.42132795
PAW double counting = 22849.29372700 -18346.85423608
entropy T*S EENTRO = -0.02077086
eigenvalues EBANDS = 895.23381580
atomic energy EATOM = 27103.35899280
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3599.77777131 eV
energy without entropy = 3599.79854218 energy(sigma->0) = 3599.78469494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.4682180E+04 (-0.4472105E+04)
number of electron 1066.0000000 magnetization
augmentation part 1066.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 299.61231903
Ewald energy TEWEN = 104404.89116207
-Hartree energ DENC = -131310.31591049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -2295.42132795
PAW double counting = 22849.29372700 -18346.85423608
entropy T*S EENTRO = 0.05010560
eigenvalues EBANDS = -3787.01719215
atomic energy EATOM = 27103.35899280
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1082.40236018 eV
energy without entropy = -1082.45246577 energy(sigma->0) = -1082.41906204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.4221530E+03 (-0.4120459E+03)
number of electron 1066.0000000 magnetization
augmentation part 1066.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 299.61231903
Ewald energy TEWEN = 104404.89116207
-Hartree energ DENC = -131310.31591049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -2295.42132795
PAW double counting = 22849.29372700 -18346.85423608
entropy T*S EENTRO = 0.08111894
eigenvalues EBANDS = -4209.20122432
atomic energy EATOM = 27103.35899280
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1504.55537900 eV
energy without entropy = -1504.63649795 energy(sigma->0) = -1504.58241865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.2085512E+02 (-0.2071015E+02)
number of electron 1066.0000000 magnetization
augmentation part 1066.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 299.61231903
Ewald energy TEWEN = 104404.89116207
-Hartree energ DENC = -131310.31591049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -2295.42132795
PAW double counting = 22849.29372700 -18346.85423608
entropy T*S EENTRO = 0.07981896
eigenvalues EBANDS = -4230.05504547
atomic energy EATOM = 27103.35899280
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1525.41050015 eV
energy without entropy = -1525.49031910 energy(sigma->0) = -1525.43710646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.7619503E+00 (-0.7604950E+00)
number of electron 1065.9999598 magnetization
augmentation part -59.1301925 magnetization
Broyden mixing:
rms(total) = 0.58354E+01 rms(broyden)= 0.58353E+01
rms(prec ) = 0.59284E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 299.61231903
Ewald energy TEWEN = 104404.89116207
-Hartree energ DENC = -131310.31591049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -2295.42132795
PAW double counting = 22849.29372700 -18346.85423608
entropy T*S EENTRO = 0.07961812
eigenvalues EBANDS = -4230.81679491
atomic energy EATOM = 27103.35899280
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1526.17245042 eV
energy without entropy = -1526.25206854 energy(sigma->0) = -1526.19898979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) : 0.2908773E+02 (-0.2260232E+01)
number of electron 1065.9999600 magnetization
augmentation part -58.4897087 magnetization
Broyden mixing:
rms(total) = 0.35419E+01 rms(broyden)= 0.35419E+01
rms(prec ) = 0.35917E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.4622
2.4622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 299.61231903
Ewald energy TEWEN = 104404.89116207
-Hartree energ DENC = -131680.95727569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -2259.63951702
PAW double counting = 48424.63417726 -43935.74037255
entropy T*S EENTRO = 0.13464199
eigenvalues EBANDS = -3853.37885023
atomic energy EATOM = 27103.35899280
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1497.08472234 eV
energy without entropy = -1497.21936433 energy(sigma->0) = -1497.12960300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.1102979E+02 (-0.4641552E+01)
number of electron 1065.9999599 magnetization
augmentation part -57.6299752 magnetization
Broyden mixing:
rms(total) = 0.53315E+00 rms(broyden)= 0.53302E+00
rms(prec ) = 0.55679E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7102
0.9988 2.4216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 299.61231903
Ewald energy TEWEN = 104404.89116207
-Hartree energ DENC = -132236.26147425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -2199.22130797
PAW double counting = 109359.20433011 -104887.87785464
entropy T*S EENTRO = 0.11642508
eigenvalues EBANDS = -3329.87752667
atomic energy EATOM = 27103.35899280
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1486.05493444 eV
energy without entropy = -1486.17135951 energy(sigma->0) = -1486.09374280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) :-0.6274543E+00 (-0.1295518E+01)
number of electron 1065.9999591 magnetization
augmentation part -57.8304042 magnetization
Broyden mixing:
rms(total) = 0.42477E+00 rms(broyden)= 0.42463E+00
rms(prec ) = 0.44031E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3872
2.3522 1.1483 0.6610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 299.61231903
Ewald energy TEWEN = 104404.89116207
-Hartree energ DENC = -132245.93977848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -2200.25730798
PAW double counting = 109930.09745104 -105456.77369103
entropy T*S EENTRO = 0.15938855
eigenvalues EBANDS = -3321.83092471
atomic energy EATOM = 27103.35899280
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1486.68238871 eV
energy without entropy = -1486.84177726 energy(sigma->0) = -1486.73551822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.2131359E+00 (-0.1411699E+00)
number of electron 1065.9999590 magnetization
augmentation part -57.8741523 magnetization
Broyden mixing:
rms(total) = 0.26788E+00 rms(broyden)= 0.26787E+00
rms(prec ) = 0.27610E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4121
2.3373 1.2516 1.2516 0.8078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 299.61231903
Ewald energy TEWEN = 104404.89116207
-Hartree energ DENC = -132271.59492067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -2201.07947836
PAW double counting = 109357.04841067 -104882.85237254
entropy T*S EENTRO = 0.15522042
eigenvalues EBANDS = -3296.00858628
atomic energy EATOM = 27103.35899280
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1486.46925286 eV
energy without entropy = -1486.62447327 energy(sigma->0) = -1486.52099300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.2737376E-01 (-0.7436064E-01)
number of electron 1065.9999592 magnetization
augmentation part -57.8567220 magnetization
Broyden mixing:
rms(total) = 0.12978E+00 rms(broyden)= 0.12976E+00
rms(prec ) = 0.13561E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4282
2.3369 1.5895 1.5895 0.8124 0.8124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 299.61231903
Ewald energy TEWEN = 104404.89116207
-Hartree energ DENC = -132298.12467378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -2200.61719928
PAW double counting = 108893.48508962 -104418.93226297
entropy T*S EENTRO = 0.14363924
eigenvalues EBANDS = -3270.31369334
atomic energy EATOM = 27103.35899280
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1486.49662662 eV
energy without entropy = -1486.64026586 energy(sigma->0) = -1486.54450637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.1174348E-01 (-0.6538478E-02)
number of electron 1065.9999592 magnetization
augmentation part -57.8518285 magnetization
Broyden mixing:
rms(total) = 0.74893E-01 rms(broyden)= 0.74888E-01
rms(prec ) = 0.80265E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4461
2.2454 1.8263 1.8263 0.8111 0.9839 0.9839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 299.61231903
Ewald energy TEWEN = 104404.89116207
-Hartree energ DENC = -132324.32778621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -2199.99969667
PAW double counting = 108488.19157693 -104013.34149070
entropy T*S EENTRO = 0.14459463
eigenvalues EBANDS = -3245.03804198
atomic energy EATOM = 27103.35899280
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1486.50837010 eV
energy without entropy = -1486.65296473 energy(sigma->0) = -1486.55656831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.1374271E-02 (-0.3252388E-02)
number of electron 1065.9999592 magnetization
augmentation part -57.8546379 magnetization
Broyden mixing:
rms(total) = 0.32174E-01 rms(broyden)= 0.32171E-01
rms(prec ) = 0.37128E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5048
2.4817 2.4817 1.3872 1.3872 1.1216 0.8371 0.8371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 299.61231903
Ewald energy TEWEN = 104404.89116207
-Hartree energ DENC = -132352.91932569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -2199.48539637
PAW double counting = 108170.12298080 -103694.95866818
entropy T*S EENTRO = 0.14366320
eigenvalues EBANDS = -3217.27272349
atomic energy EATOM = 27103.35899280
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1486.50699582 eV
energy without entropy = -1486.65065903 energy(sigma->0) = -1486.55488356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.3106925E-03 (-0.2325979E-02)
number of electron 1065.9999593 magnetization
augmentation part -57.8495355 magnetization
Broyden mixing:
rms(total) = 0.28547E-01 rms(broyden)= 0.28544E-01
rms(prec ) = 0.31713E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4891
2.4573 2.4573 1.7437 1.7437 1.0905 0.8388 0.8388 0.7426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 299.61231903
Ewald energy TEWEN = 104404.89116207
-Hartree energ DENC = -132371.86240411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -2199.16947170
PAW double counting = 108055.22458918 -103579.92624560
entropy T*S EENTRO = 0.14467023
eigenvalues EBANDS = -3198.78091843
atomic energy EATOM = 27103.35899280
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1486.50730652 eV
energy without entropy = -1486.65197674 energy(sigma->0) = -1486.55552993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.3682084E-03 (-0.3923984E-03)
number of electron 1065.9999593 magnetization
augmentation part -57.8475476 magnetization
Broyden mixing:
rms(total) = 0.19306E-01 rms(broyden)= 0.19305E-01
rms(prec ) = 0.22281E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5364
3.0403 2.5544 1.8514 1.8514 1.0191 1.0191 0.8412 0.8252 0.8252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 299.61231903
Ewald energy TEWEN = 104404.89116207
-Hartree energ DENC = -132382.28515819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -2198.97915842
PAW double counting = 108088.17752648 -103612.87655250
entropy T*S EENTRO = 0.14507260
eigenvalues EBANDS = -3188.55187860
atomic energy EATOM = 27103.35899280
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1486.50767473 eV
energy without entropy = -1486.65274733 energy(sigma->0) = -1486.55603226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.6073364E-03 (-0.5178836E-03)
number of electron 1065.9999592 magnetization
augmentation part -57.8479210 magnetization
Broyden mixing:
rms(total) = 0.10655E-01 rms(broyden)= 0.10655E-01
rms(prec ) = 0.12905E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4993
3.1091 2.5926 1.8474 1.8474 1.1423 1.1423 0.8215 0.8215 0.8344 0.8344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 299.61231903
Ewald energy TEWEN = 104404.89116207
-Hartree energ DENC = -132395.57808318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -2198.78602343
PAW double counting = 108012.55644804 -103537.22388043
entropy T*S EENTRO = 0.14555286
eigenvalues EBANDS = -3175.48476984
atomic energy EATOM = 27103.35899280
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1486.50828206 eV
energy without entropy = -1486.65383492 energy(sigma->0) = -1486.55679968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.2306196E-02 (-0.3942560E-03)
number of electron 1065.9999592 magnetization
augmentation part -57.8492252 magnetization
Broyden mixing:
rms(total) = 0.91649E-02 rms(broyden)= 0.91621E-02
rms(prec ) = 0.10900E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4762
3.3334 2.6171 1.9302 1.9302 1.2483 1.2483 0.8721 0.8721 0.8006 0.8006
0.5851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 299.61231903
Ewald energy TEWEN = 104404.89116207
-Hartree energ DENC = -132401.51966696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -2198.75217130
PAW double counting = 107969.70797837 -103494.38162856
entropy T*S EENTRO = 0.14528321
eigenvalues EBANDS = -3169.57285692
atomic energy EATOM = 27103.35899280
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1486.51058826 eV
energy without entropy = -1486.65587147 energy(sigma->0) = -1486.55901600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) :-0.2076473E-02 (-0.5122347E-04)
number of electron 1065.9999592 magnetization
augmentation part -57.8493400 magnetization
Broyden mixing:
rms(total) = 0.67959E-02 rms(broyden)= 0.67955E-02
rms(prec ) = 0.81624E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5421
3.8271 2.5616 1.9146 1.9146 1.8242 1.0480 1.0480 1.0863 0.8443 0.8443
0.7959 0.7959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 299.61231903
Ewald energy TEWEN = 104404.89116207
-Hartree energ DENC = -132406.87105276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -2198.73379696
PAW double counting = 107922.48697167 -103447.15364217
entropy T*S EENTRO = 0.14524593
eigenvalues EBANDS = -3164.24886435
atomic energy EATOM = 27103.35899280
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1486.51266473 eV
energy without entropy = -1486.65791067 energy(sigma->0) = -1486.56108004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) :-0.3059536E-02 (-0.4968406E-04)
number of electron 1065.9999592 magnetization
augmentation part -57.8481635 magnetization
Broyden mixing:
rms(total) = 0.57363E-02 rms(broyden)= 0.57362E-02
rms(prec ) = 0.64385E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6122
4.6175 2.4910 2.4910 1.8640 1.8640 1.2729 1.2729 0.9012 0.9012 0.8147
0.8147 0.8271 0.8271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 299.61231903
Ewald energy TEWEN = 104404.89116207
-Hartree energ DENC = -132413.48638159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -2198.68430680
PAW double counting = 107934.63824427 -103459.32135831
entropy T*S EENTRO = 0.14532979
eigenvalues EBANDS = -3157.66972553
atomic energy EATOM = 27103.35899280
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1486.51572427 eV
energy without entropy = -1486.66105405 energy(sigma->0) = -1486.56416753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.2072002E-02 (-0.4715816E-04)
number of electron 1065.9999592 magnetization
augmentation part -57.8477210 magnetization
Broyden mixing:
rms(total) = 0.29991E-02 rms(broyden)= 0.29987E-02
rms(prec ) = 0.34391E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6722
4.8963 2.5734 2.5734 2.2035 2.2035 1.3927 1.3927 0.9955 0.9955 0.8921
0.8921 0.8388 0.8388 0.7223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 299.61231903
Ewald energy TEWEN = 104404.89116207
-Hartree energ DENC = -132417.54839662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -2198.67089043
PAW double counting = 107938.33678512 -103463.02024921
entropy T*S EENTRO = 0.14533280
eigenvalues EBANDS = -3153.62285183
atomic energy EATOM = 27103.35899280
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1486.51779627 eV
energy without entropy = -1486.66312907 energy(sigma->0) = -1486.56624054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.2125253E-02 (-0.3225847E-04)
number of electron 1065.9999592 magnetization
augmentation part -57.8474245 magnetization
Broyden mixing:
rms(total) = 0.31298E-02 rms(broyden)= 0.31290E-02
rms(prec ) = 0.33236E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7001
5.5302 3.2062 2.7477 1.9107 1.9107 1.4919 1.4919 1.1304 1.1304 0.9003
0.9003 0.8212 0.8212 0.7540 0.7540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 299.61231903
Ewald energy TEWEN = 104404.89116207
-Hartree energ DENC = -132419.56724273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -2198.69339176
PAW double counting = 107937.36257965 -103462.04437712
entropy T*S EENTRO = 0.14530847
eigenvalues EBANDS = -3151.58527194
atomic energy EATOM = 27103.35899280
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1486.51992152 eV
energy without entropy = -1486.66522999 energy(sigma->0) = -1486.56835768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) :-0.7386652E-03 (-0.6344519E-05)
number of electron 1065.9999592 magnetization
augmentation part -57.8471469 magnetization
Broyden mixing:
rms(total) = 0.30824E-02 rms(broyden)= 0.30823E-02
rms(prec ) = 0.31922E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7552
6.7462 3.1996 2.5783 2.0431 2.0431 1.4479 1.4479 1.2974 1.2974 0.9468
0.9468 0.8508 0.8508 0.8547 0.7815 0.7511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 299.61231903
Ewald energy TEWEN = 104404.89116207
-Hartree energ DENC = -132420.60700123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -2198.69628984
PAW double counting = 107947.85057366 -103472.53410707
entropy T*S EENTRO = 0.14529656
eigenvalues EBANDS = -3150.54160618
atomic energy EATOM = 27103.35899280
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1486.52066019 eV
energy without entropy = -1486.66595675 energy(sigma->0) = -1486.56909238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.2850624E-03 (-0.7808926E-05)
number of electron 1065.9999592 magnetization
augmentation part -57.8472606 magnetization
Broyden mixing:
rms(total) = 0.10615E-02 rms(broyden)= 0.10613E-02
rms(prec ) = 0.11582E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7622
7.1466 3.3058 2.5193 1.9631 1.9631 1.9084 1.4080 1.4080 1.1775 1.0104
1.0104 0.9778 0.9778 0.8371 0.8371 0.7533 0.7533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 299.61231903
Ewald energy TEWEN = 104404.89116207
-Hartree energ DENC = -132421.29452169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -2198.68811762
PAW double counting = 107954.73442489 -103479.41656585
entropy T*S EENTRO = 0.14536745
eigenvalues EBANDS = -3149.86400633
atomic energy EATOM = 27103.35899280
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1486.52094525 eV
energy without entropy = -1486.66631270 energy(sigma->0) = -1486.56940107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.3743963E-03 (-0.2083242E-05)
number of electron 1065.9999592 magnetization
augmentation part -57.8475174 magnetization
Broyden mixing:
rms(total) = 0.76211E-03 rms(broyden)= 0.76203E-03
rms(prec ) = 0.82954E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7957
7.5674 3.4978 2.4037 2.4037 1.9332 1.9332 1.5361 1.5361 1.3991 1.1030
1.1030 0.9588 0.9588 0.8472 0.8472 0.7691 0.7691 0.7569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 299.61231903
Ewald energy TEWEN = 104404.89116207
-Hartree energ DENC = -132421.52101668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -2198.68996966
PAW double counting = 107953.34783319 -103478.02740505
entropy T*S EENTRO = 0.14538705
eigenvalues EBANDS = -3149.63862240
atomic energy EATOM = 27103.35899280
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1486.52131965 eV
energy without entropy = -1486.66670670 energy(sigma->0) = -1486.56978200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.3134484E-03 (-0.1656544E-05)
number of electron 1065.9999592 magnetization
augmentation part -57.8476004 magnetization
Broyden mixing:
rms(total) = 0.69562E-03 rms(broyden)= 0.69559E-03
rms(prec ) = 0.73815E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8438
7.9164 3.9350 2.3661 2.3661 2.3619 1.9209 1.9209 1.4122 1.4122 1.2768
0.9688 0.9688 0.9840 0.9840 1.0372 0.8395 0.8395 0.7609 0.7609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 299.61231903
Ewald energy TEWEN = 104404.89116207
-Hartree energ DENC = -132421.64614506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -2198.69100928
PAW double counting = 107950.49722805 -103475.17627934
entropy T*S EENTRO = 0.14536499
eigenvalues EBANDS = -3149.51326638
atomic energy EATOM = 27103.35899280
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1486.52163309 eV
energy without entropy = -1486.66699809 energy(sigma->0) = -1486.57008809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.2211191E-03 (-0.1533236E-05)
number of electron 1065.9999592 magnetization
augmentation part -57.8476268 magnetization
Broyden mixing:
rms(total) = 0.37138E-03 rms(broyden)= 0.37135E-03
rms(prec ) = 0.38395E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8766
8.3292 4.3941 2.8193 2.8193 1.9581 1.8634 1.8634 1.4994 1.4994 1.2113
1.2113 0.9599 0.9599 1.1322 0.8882 0.8882 0.8651 0.8651 0.7529 0.7529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 299.61231903
Ewald energy TEWEN = 104404.89116207
-Hartree energ DENC = -132421.76213548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -2198.68783938
PAW double counting = 107952.17259856 -103476.85241428
entropy T*S EENTRO = 0.14537060
eigenvalues EBANDS = -3149.39990815
atomic energy EATOM = 27103.35899280
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1486.52185421 eV
energy without entropy = -1486.66722482 energy(sigma->0) = -1486.57031108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.5687494E-04 (-0.1261629E-05)
number of electron 1065.9999592 magnetization
augmentation part -57.8477510 magnetization
Broyden mixing:
rms(total) = 0.60096E-03 rms(broyden)= 0.60086E-03
rms(prec ) = 0.62096E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9095
8.5590 4.7339 3.4027 2.6608 2.0950 2.0950 2.1766 1.4188 1.4188 1.2584
1.2584 0.9796 0.9796 0.9735 0.9735 1.0855 0.8511 0.8511 0.7923 0.7923
0.7440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 299.61231903
Ewald energy TEWEN = 104404.89116207
-Hartree energ DENC = -132421.78038721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -2198.68774993
PAW double counting = 107950.56069913 -103475.24045536
entropy T*S EENTRO = 0.14537248
eigenvalues EBANDS = -3149.38186411
atomic energy EATOM = 27103.35899280
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1486.52191109 eV
energy without entropy = -1486.66728357 energy(sigma->0) = -1486.57036858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.2260461E-04 (-0.1930486E-06)
number of electron 1065.9999592 magnetization
augmentation part -57.8477460 magnetization
Broyden mixing:
rms(total) = 0.27221E-03 rms(broyden)= 0.27220E-03
rms(prec ) = 0.28377E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9014
8.8730 5.2651 3.2261 2.4650 2.1375 2.1375 2.0585 1.5518 1.3039 1.3039
1.2801 1.2801 0.9799 0.9799 1.0567 1.0567 0.8570 0.8570 0.8123 0.8123
0.7636 0.7733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 299.61231903
Ewald energy TEWEN = 104404.89116207
-Hartree energ DENC = -132421.77860319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -2198.68867172
PAW double counting = 107948.27991466 -103472.95999996
entropy T*S EENTRO = 0.14536062
eigenvalues EBANDS = -3149.38240801
atomic energy EATOM = 27103.35899280
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1486.52193369 eV
energy without entropy = -1486.66729431 energy(sigma->0) = -1486.57038723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.4018191E-05 (-0.3378057E-06)
number of electron 1065.9999592 magnetization
augmentation part -57.8477460 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 299.61231903
Ewald energy TEWEN = 104404.89116207
-Hartree energ DENC = -132421.77985185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -2198.68914387
PAW double counting = 107948.60668879 -103473.28672541
entropy T*S EENTRO = 0.14536242
eigenvalues EBANDS = -3149.38074170
atomic energy EATOM = 27103.35899280
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1486.52193771 eV
energy without entropy = -1486.66730013 energy(sigma->0) = -1486.57039185
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.5201 0.6991
(the norm of the test charge is 1.0000)
1 -87.0502 2 -87.0800 3 -87.0623 4 -87.1173 5 -87.0713
6 -87.0523 7 -87.2043 8 -86.9764 9 -87.0504 10 -86.9318
11 -87.0635 12 -87.0829 13 -87.1003 14 -87.0508 15 -87.4534
16 -86.8159 17 -87.0500 18 -86.9387 19 -87.0588 20 -87.1142
21 -87.0750 22 -87.0506 23 -87.0031 24 -86.9762 25 -87.0500
26 -87.0300 27 -87.0659 28 -87.0932 29 -87.0472 30 -87.0515
31 -86.7062 32 -86.8164 33 -87.0491 34 -87.2241 35 -87.0628
36 -87.1349 37 -87.0704 38 -87.0520 39 -87.2679 40 -86.9756
41 -87.0494 42 -86.9356 43 -87.0653 44 -87.1009 45 -87.0996
46 -87.0513 47 -87.6154 48 -86.8180 49 -87.0493 50 -87.0688
51 -87.0643 52 -87.1387 53 -87.0755 54 -87.0529 55 -87.1898
56 -86.9760 57 -87.0507 58 -86.9279 59 -87.0701 60 -87.1003
61 -87.0492 62 -87.0524 63 -86.8326 64 -86.8173 65 -87.0494
66 -87.3387 67 -87.0633 68 -87.0194 69 -87.0636 70 -87.0615
71 -87.1822 72 -86.9755 73 -87.0501 74 -87.1729 75 -87.0654
76 -87.0535 77 -87.0493 78 -87.0591 79 -86.6499 80 -86.8156
81 -87.0494 82 -87.2857 83 -87.0607 84 -87.0351 85 -87.0957
86 -87.0588 87 -87.0334 88 -86.9753 89 -87.0489 90 -87.2279
91 -87.0613 92 -87.0298 93 -87.1478 94 -87.0571 95 -87.4934
96 -86.8165 97 -87.0485 98 -87.3714 99 -87.0633 100 -87.0255
101 -87.0787 102 -87.0609 103 -87.0866 104 -86.9750 105 -87.0495
106 -87.2766 107 -87.0745 108 -87.0579 109 -87.0966 110 -87.0587
111 -87.4862 112 -86.8180 113 -87.0490 114 -87.4254 115 -87.0650
116 -87.0319 117 -87.0987 118 -87.0620 119 -87.2681 120 -86.9753
121 -87.0498 122 -87.2730 123 -87.0660 124 -87.0387 125 -87.1008
126 -87.0585 127 -87.6715 128 -86.8169 129 -87.0507 130 -87.0098
131 -87.0652 132 -87.1120 133 -87.0651 134 -87.0550 135 -87.0914
136 -86.9783 137 -87.0512 138 -86.8613 139 -87.0716 140 -87.0783
141 -87.0444 142 -87.0519 143 -86.6668 144 -86.8185 145 -87.0505
146 -86.9854 147 -87.0588 148 -87.1109 149 -87.0576 150 -87.0502
151 -87.0648 152 -86.9781 153 -87.0495 154 -86.8607 155 -87.0573
156 -87.0859 157 -87.0821 158 -87.0516 159 -87.4877 160 -86.8191
161 -87.0495 162 -87.0703 163 -87.0618 164 -87.1193 165 -87.0813
166 -87.0517 167 -87.2289 168 -86.9774 169 -87.0504 170 -86.8801
171 -87.0718 172 -87.0911 173 -87.0874 174 -87.0519 175 -87.5049
176 -86.8204 177 -87.0499 178 -87.0874 179 -87.0639 180 -87.1264
181 -87.0928 182 -87.0539 183 -87.2512 184 -86.9778 185 -87.0507
186 -86.8714 187 -87.0629 188 -87.0923 189 -87.0976 190 -87.0544
191 -87.5050 192 -86.8195 193 -87.0514 194 -87.2932 195 -87.0613
196 -87.0155 197 -87.0626 198 -87.0616 199 -87.0548 200 -86.9762
201 -87.0514 202 -87.2311 203 -87.0595 204 -87.0344 205 -87.1132
206 -87.0592 207 -87.4410 208 -86.8166 209 -87.0513 210 -87.2526
211 -87.0581 212 -87.0153 213 -87.0694 214 -87.0592 215 -87.0399
216 -86.9761 217 -87.0512 218 -87.1407 219 -87.0630 220 -87.0377
221 -87.0370 222 -87.0582 223 -86.6859 224 -86.8166 225 -87.0501
226 -87.2727 227 -87.0599 228 -87.0063 229 -87.0564 230 -87.0615
231 -87.1359 232 -86.9756 233 -87.0504 234 -87.2627 235 -87.0613
236 -87.0324 237 -87.0637 238 -87.0590 239 -87.0829 240 -86.8189
241 -87.0510 242 -87.2354 243 -87.0630 244 -87.0085 245 -87.0651
246 -87.0629 247 -87.1490 248 -86.9760 249 -87.0530 250 -87.1422
251 -87.0672 252 -87.0458 253 -87.0352 254 -87.0595 255 -86.7119
256 -86.8173 257 -34.6533 258 -34.6492 259 -34.3198 260 -34.6512
261 -34.6529 262 -34.6496 263 -34.3193 264 -34.6508 265 -34.6563
266 -34.6530 267 -34.6508 268 -34.6535 269 -34.6546 270 -34.6503
271 -34.6490 272 -34.6515 273 -34.3159 274 -34.3174 275 -34.6479
276 -34.3185 277 -34.3160 278 -34.3180 279 -34.6486 280 -34.3186
281 -34.3181 282 -34.3197 283 -34.3217 284 -34.3203 285 -34.3165
286 -34.3174 287 -34.3206 288 -34.3184 289 -33.7464 290 -36.3896
291 -51.3005 292 -51.2604
E-fermi : 1.9875 XC(G=0): -6.6212 alpha+bet : -7.7150
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -9.6612 2.00000
4 -9.5227 2.00000
5 -9.3945 2.00000
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128 -5.7994 2.00000
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132 -5.6906 2.00000
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144 -5.4163 2.00000
145 -5.3309 2.00000
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148 -5.0693 2.00000
149 -4.9850 2.00000
150 -4.9710 2.00000
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152 -4.8190 2.00000
153 -4.8063 2.00000
154 -4.8005 2.00000
155 -4.7960 2.00000
156 -4.7468 2.00000
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158 -4.7244 2.00000
159 -4.7029 2.00000
160 -4.6888 2.00000
161 -4.6728 2.00000
162 -4.6472 2.00000
163 -4.6422 2.00000
164 -4.6408 2.00000
165 -4.6321 2.00000
166 -4.5885 2.00000
167 -4.5869 2.00000
168 -4.5738 2.00000
169 -4.5597 2.00000
170 -4.5347 2.00000
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191 -4.2116 2.00000
192 -4.1145 2.00000
193 -4.1055 2.00000
194 -4.1040 2.00000
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196 -4.0523 2.00000
197 -4.0493 2.00000
198 -4.0445 2.00000
199 -4.0145 2.00000
200 -4.0110 2.00000
201 -4.0062 2.00000
202 -3.9956 2.00000
203 -3.9864 2.00000
204 -3.9744 2.00000
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206 -3.9479 2.00000
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211 -3.7480 2.00000
212 -3.7359 2.00000
213 -3.7329 2.00000
214 -3.7218 2.00000
215 -3.7197 2.00000
216 -3.5615 2.00000
217 -3.5310 2.00000
218 -3.4883 2.00000
219 -3.4671 2.00000
220 -3.4571 2.00000
221 -3.3482 2.00000
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224 -3.1923 2.00000
225 -3.1882 2.00000
226 -3.1876 2.00000
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229 -3.1650 2.00000
230 -3.0554 2.00000
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242 -2.4084 2.00000
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244 -2.3759 2.00000
245 -2.2987 2.00000
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247 -2.2383 2.00000
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249 -2.1962 2.00000
250 -2.1822 2.00000
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255 -2.0662 2.00000
256 -2.0649 2.00000
257 -2.0511 2.00000
258 -2.0427 2.00000
259 -2.0290 2.00000
260 -2.0245 2.00000
261 -2.0219 2.00000
262 -2.0174 2.00000
263 -1.9870 2.00000
264 -1.9793 2.00000
265 -1.9738 2.00000
266 -1.9683 2.00000
267 -1.9358 2.00000
268 -1.9012 2.00000
269 -1.8748 2.00000
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272 -1.8262 2.00000
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275 -1.7860 2.00000
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277 -1.7556 2.00000
278 -1.7524 2.00000
279 -1.7344 2.00000
280 -1.7174 2.00000
281 -1.7119 2.00000
282 -1.7048 2.00000
283 -1.6963 2.00000
284 -1.6610 2.00000
285 -1.6581 2.00000
286 -1.6324 2.00000
287 -1.6297 2.00000
288 -1.6189 2.00000
289 -1.6069 2.00000
290 -1.5938 2.00000
291 -1.5732 2.00000
292 -1.5523 2.00000
293 -1.5449 2.00000
294 -1.5292 2.00000
295 -1.5150 2.00000
296 -1.5123 2.00000
297 -1.5036 2.00000
298 -1.4943 2.00000
299 -1.4791 2.00000
300 -1.4637 2.00000
301 -1.4549 2.00000
302 -1.4423 2.00000
303 -1.4244 2.00000
304 -1.4135 2.00000
305 -1.4086 2.00000
306 -1.4050 2.00000
307 -1.4027 2.00000
308 -1.4014 2.00000
309 -1.4007 2.00000
310 -1.3978 2.00000
311 -1.3949 2.00000
312 -1.3888 2.00000
313 -1.3884 2.00000
314 -1.3858 2.00000
315 -1.3816 2.00000
316 -1.3660 2.00000
317 -1.3595 2.00000
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320 -1.3363 2.00000
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324 -1.3174 2.00000
325 -1.3097 2.00000
326 -1.2950 2.00000
327 -1.2918 2.00000
328 -1.2779 2.00000
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330 -1.2598 2.00000
331 -1.2415 2.00000
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333 -1.2375 2.00000
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335 -1.1993 2.00000
336 -1.1756 2.00000
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338 -1.1412 2.00000
339 -1.1304 2.00000
340 -1.0880 2.00000
341 -1.0692 2.00000
342 -1.0538 2.00000
343 -1.0123 2.00000
344 -0.9989 2.00000
345 -0.9953 2.00000
346 -0.9801 2.00000
347 -0.9762 2.00000
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351 -0.9267 2.00000
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358 -0.8144 2.00000
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360 -0.7947 2.00000
361 -0.7763 2.00000
362 -0.7727 2.00000
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365 -0.7235 2.00000
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369 -0.6825 2.00000
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375 -0.6087 2.00000
376 -0.5958 2.00000
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379 -0.5270 2.00000
380 -0.5095 2.00000
381 -0.5039 2.00000
382 -0.4902 2.00000
383 -0.4868 2.00000
384 -0.4635 2.00000
385 -0.4549 2.00000
386 -0.4455 2.00000
387 -0.4246 2.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 299.61232 299.61232 299.61232
Ewald 123269.15198123559.52284************ -16.43728 0.47728 290.18067
Hartree130334.40815130595.51318************ -14.66821 6.93625 125.94236
E(xc) -3359.54624 -3360.81518 -3358.51237 -0.03192 0.06827 0.19652
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in kB 8.2651644 6.2057077 -5.9783131 0.0524044 -0.4167317 -1.8261199
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VOLUME and BASIS-vectors are now :
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-.301E+02 0.342E+01 -.108E+03 0.340E+02 -.387E+01 0.115E+03 -.334E+01 0.462E+00 -.569E+01 0.150E-03 -.353E-04 0.223E-03
0.546E+02 -.137E+02 -.280E+03 -.602E+02 0.145E+02 0.271E+03 0.238E+01 -.149E+01 0.249E+01 -.509E-03 0.374E-04 -.841E-03
-.669E+02 0.380E+01 -.413E+03 0.690E+02 -.502E+01 0.416E+03 -.585E+00 0.107E+01 -.149E+00 0.256E-03 -.109E-03 0.430E-03
-----------------------------------------------------------------------------------------------
0.450E+02 -.244E+01 -.120E+03 0.152E-11 0.375E-12 0.682E-11 -.448E+02 0.189E+01 0.120E+03 -.771E-04 -.772E-04 0.482E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.96430 0.01220 9.44449 0.072134 -0.004692 -0.029835
2.89505 0.05408 24.33326 0.010260 0.021888 0.010906
0.96430 0.01220 14.91358 0.016104 -0.005527 -0.007522
2.89792 0.01220 19.01539 -0.013179 0.051142 0.048696
0.94971 0.02271 20.37300 0.001309 -0.004168 -0.004742
2.89792 0.01220 13.54630 0.001959 0.002320 -0.003569
1.07146 15.30778 25.86002 -0.025847 -0.016999 -0.009602
2.89792 0.01220 8.07721 -0.627479 -0.006008 -0.216337
0.96430 1.94581 10.81176 -0.090298 0.004196 0.004900
2.90486 2.00360 23.01324 0.040569 0.002449 -0.019699
0.96430 1.94581 16.28085 -0.010074 0.003664 0.020813
2.89792 1.94581 17.64812 -0.002117 -0.004072 -0.021315
0.92542 1.94861 21.75566 -0.014110 0.015533 -0.009006
2.89792 1.94581 12.17903 0.025215 0.003865 -0.011023
1.97750 1.88472 26.53313 -0.008491 0.012824 0.035538
2.89792 1.94581 6.70994 0.649923 -0.002068 0.314307
0.96430 3.87943 9.44449 0.072183 -0.004486 -0.029742
2.90348 3.92520 24.35138 0.000952 0.066445 0.043829
0.96430 3.87943 14.91358 0.014204 -0.005737 -0.009105
2.89792 3.87943 19.01539 -0.002635 -0.014824 0.095586
0.95125 3.87399 20.37775 -0.004883 -0.004638 -0.008497
2.89792 3.87943 13.54630 0.002143 -0.004162 -0.003261
1.07334 3.92212 25.86622 -0.045934 0.007651 -0.004099
2.89792 3.87943 8.07721 -0.627277 -0.002478 -0.216192
0.96430 5.81304 10.81176 0.005787 0.005269 0.006932
2.85784 5.87092 23.04297 -0.034001 0.064464 -0.046953
0.96430 5.81304 16.28085 -0.020564 -0.008877 0.020459
2.89792 5.81304 17.64812 -0.016373 -0.001484 -0.005814
0.91812 5.81540 21.73011 0.002332 -0.020575 0.002473
2.89792 5.81304 12.17903 0.004407 0.002815 -0.011455
1.62555 5.71128 27.38281 -0.050890 -0.020981 0.039830
2.89792 5.81304 6.70994 0.654851 -0.001582 0.313508
0.96430 7.74666 9.44449 -0.003355 -0.004966 -0.035353
2.89902 7.84530 24.38184 0.032823 -0.012497 -0.050307
0.96430 7.74666 14.91358 0.020624 -0.004465 -0.007962
2.89792 7.74666 19.01539 -0.015788 -0.005260 0.088992
0.94574 7.74692 20.37224 -0.000598 -0.004809 -0.010403
2.89792 7.74666 13.54630 -0.014022 0.000837 -0.003549
1.02063 7.47695 25.91863 -0.033722 -0.024171 -0.031206
2.89792 7.74666 8.07721 0.004083 -0.002480 -0.210431
0.96430 9.68027 10.81176 -0.087353 0.005290 0.007154
2.92275 9.70563 22.96409 -0.018791 -0.011753 -0.030223
0.96430 9.68027 16.28085 -0.028231 -0.002579 0.018306
2.89792 9.68027 17.64812 0.007683 0.002518 -0.002121
0.92396 9.67589 21.73834 0.002042 0.010170 0.001103
2.89792 9.68027 12.17903 0.011638 0.002679 -0.013596
1.78319 9.56152 26.47242 -0.117806 -0.000345 -0.056861
2.89792 9.68027 6.70994 -0.653819 -0.002545 0.314075
0.96430 11.61389 9.44449 -0.003009 -0.004903 -0.035469
2.90973 11.65311 24.25114 0.018842 0.032627 -0.059844
0.96430 11.61389 14.91358 0.020770 -0.006887 -0.008917
2.89792 11.61389 19.01539 -0.017572 -0.002352 0.083656
0.94683 11.60870 20.37338 -0.004065 -0.006421 -0.009972
2.89792 11.61389 13.54630 -0.013828 -0.001018 -0.003897
1.08970 11.67974 25.74378 -0.044484 0.012907 -0.004352
2.89792 11.61389 8.07721 0.003935 -0.005524 -0.210474
0.96430 13.54750 10.81176 0.005855 0.004378 0.006697
2.89545 13.61144 22.97342 -0.025335 -0.047091 -0.039958
0.96430 13.54750 16.28085 -0.022303 0.003757 0.020608
2.89792 13.54750 17.64812 -0.014667 0.005164 -0.002084
0.92349 13.55396 21.71224 -0.002419 0.002610 0.004391
2.89792 13.54750 12.17903 0.004074 0.002448 -0.011580
1.60968 13.45328 27.28640 -0.002314 -0.012432 0.012037
2.89792 13.54750 6.70994 0.655122 -0.002951 0.314726
4.83153 0.01220 9.44449 0.076379 -0.004283 -0.029589
6.77119 0.02535 24.60727 0.005490 -0.001453 -0.002728
4.83153 0.01220 14.91358 -0.017835 -0.004262 -0.007363
6.76515 0.01220 19.01539 0.031801 0.000354 -0.223222
4.84715 0.02746 20.36626 -0.001360 0.002716 -0.009765
6.76515 0.01220 13.54630 0.003778 -0.002850 0.003711
4.73803 0.15184 25.85950 0.009216 0.018059 -0.028016
6.76515 0.01220 8.07721 -0.627445 -0.006105 -0.217337
4.83153 1.94581 10.81176 -0.095536 0.003544 0.004138
6.75801 1.95222 23.19636 -0.014143 -0.008157 -0.006190
4.83153 1.94581 16.28085 0.018288 -0.000808 0.013877
6.76515 1.94581 17.64812 -0.029538 -0.015718 -0.005048
4.86854 1.95397 21.74016 0.003610 -0.000338 -0.000570
6.76515 1.94581 12.17903 0.024412 0.004217 -0.009023
4.18669 1.96644 27.28460 -0.020001 -0.005513 0.010633
6.76515 1.94581 6.70994 0.649299 -0.001952 0.313283
4.83153 3.87943 9.44449 0.076354 -0.004032 -0.029319
6.74944 3.86577 24.62785 0.031293 0.009367 -0.001182
4.83153 3.87943 14.91358 -0.018005 -0.003798 -0.007676
6.76515 3.87943 19.01539 -0.044827 0.091311 -0.132436
4.83951 3.88702 20.38320 -0.004880 -0.004185 -0.006808
6.76515 3.87943 13.54630 0.003940 0.001268 0.003782
4.70327 3.81845 25.86685 0.139661 -0.171916 0.046474
6.76515 3.87943 8.07721 -0.627304 -0.002780 -0.217242
4.83153 5.81304 10.81176 0.001919 0.004854 0.005893
6.76044 5.77159 23.18236 0.001980 0.015166 -0.009448
4.83153 5.81304 16.28085 0.022522 -0.002386 0.015690
6.76515 5.81304 17.64812 0.007170 0.000939 -0.022673
4.84265 5.82261 21.76151 -0.002463 0.000727 0.001313
6.76515 5.81304 12.17903 0.001160 0.001989 -0.011742
4.03073 5.77369 26.97955 0.968034 0.883770 2.760461
6.76515 5.81304 6.70994 0.653980 -0.001504 0.312423
4.83153 7.74666 9.44449 0.000156 -0.005040 -0.034758
6.74639 7.72449 24.52508 -0.007049 0.005851 0.014398
4.83153 7.74666 14.91358 -0.014756 -0.008425 -0.007326
6.76515 7.74666 19.01539 0.047981 -0.066858 -0.221995
4.84998 7.73477 20.36980 -0.005434 -0.003167 -0.011806
6.76515 7.74666 13.54630 -0.011546 -0.001430 0.004502
4.76114 7.69091 25.82358 0.022590 -0.011916 -0.144025
6.76515 7.74666 8.07721 0.004073 -0.002474 -0.211423
4.83153 9.68027 10.81176 -0.092308 0.004612 0.006877
6.78429 9.66877 23.14383 -0.007452 -0.004544 0.001110
4.83153 9.68027 16.28085 0.013406 -0.003010 0.018034
6.76515 9.68027 17.64812 -0.008386 -0.002099 -0.001501
4.88857 9.67744 21.70193 0.002851 0.010624 0.005504
6.76515 9.68027 12.17903 0.012269 0.002734 -0.012102
4.09863 9.65710 26.88508 0.626175 -0.155586 2.963439
6.76515 9.68027 6.70994 -0.654122 -0.002451 0.313239
4.83153 11.61389 9.44449 0.000406 -0.004311 -0.034605
6.76587 11.62804 24.49248 0.012108 -0.006719 0.013301
4.83153 11.61389 14.91358 -0.016752 -0.001374 -0.007036
6.76515 11.61389 19.01539 0.045257 0.060564 -0.216850
4.84951 11.62585 20.36934 0.001569 0.002796 -0.012802
6.76515 11.61389 13.54630 -0.011421 0.000338 0.004187
4.76000 11.59903 25.75131 0.036811 0.076908 -0.027687
6.76515 11.61389 8.07721 0.003729 -0.005439 -0.211357
4.83153 13.54750 10.81176 0.001565 0.004677 0.005935
6.76795 13.58981 23.16363 -0.006402 -0.002575 -0.004992
4.83153 13.54750 16.28085 0.023017 -0.004001 0.015954
6.76515 13.54750 17.64812 -0.002282 0.000134 -0.015839
4.87219 13.56952 21.71711 0.007995 -0.003434 0.001109
6.76515 13.54750 12.17903 0.001555 0.003614 -0.011590
3.80856 13.58783 26.52070 0.011665 -0.037074 0.069178
6.76515 13.54750 6.70994 0.654492 -0.002910 0.313799
8.69876 0.01220 9.44449 0.071153 -0.004536 -0.030441
10.63138 0.02170 24.35848 -0.000284 -0.006027 -0.004853
8.69876 0.01220 14.91358 0.007004 -0.010175 -0.006422
10.63238 0.01220 19.01539 0.011752 0.031050 0.085985
8.68457 0.01630 20.37390 -0.005280 -0.003489 -0.006421
10.63238 0.01220 13.54630 0.005525 0.006893 -0.001438
8.78471 0.17464 25.89978 -0.000267 0.002834 -0.013834
10.63238 0.01220 8.07721 -0.627722 -0.006178 -0.215098
8.69876 1.94581 10.81176 -0.089564 0.003936 0.005593
10.60531 1.94501 23.02791 0.002152 0.002592 -0.003876
8.69876 1.94581 16.28085 0.002230 0.014162 0.022105
10.63238 1.94581 17.64812 -0.008612 0.001990 -0.012299
8.64839 1.94677 21.73994 0.011760 0.004578 -0.000466
10.63238 1.94581 12.17903 0.027163 0.003854 -0.013003
9.35552 1.94554 27.38039 -0.006196 0.001509 0.000160
10.63238 1.94581 6.70994 0.650063 -0.002087 0.314311
8.69876 3.87943 9.44449 0.071003 -0.003878 -0.030289
10.62713 3.86508 24.36247 -0.002957 -0.000659 -0.000435
8.69876 3.87943 14.91358 0.013702 -0.001426 -0.008860
10.63238 3.87943 19.01539 0.018096 -0.030348 0.105528
8.68380 3.87681 20.37449 0.001910 -0.006588 -0.006508
10.63238 3.87943 13.54630 0.004785 -0.002561 -0.002762
8.77739 3.71650 25.89990 0.005129 -0.002445 -0.007097
10.63238 3.87943 8.07721 -0.627576 -0.002470 -0.215107
8.69876 5.81304 10.81176 0.007297 0.005024 0.006976
10.62439 5.77653 23.03414 0.002522 0.001635 -0.006858
8.69876 5.81304 16.28085 -0.024667 -0.007427 0.015262
10.63238 5.81304 17.64812 0.001391 0.003068 -0.002586
8.66156 5.80107 21.74129 0.004969 0.002559 -0.000073
10.63238 5.81304 12.17903 -0.002626 0.001672 -0.013121
9.79444 5.69044 26.46478 -0.008472 0.012282 0.015840
10.63238 5.81304 6.70994 0.654667 -0.001552 0.313629
8.69876 7.74666 9.44449 -0.004134 -0.005147 -0.035829
10.67522 7.75449 24.33577 0.002130 0.001795 0.005195
8.69876 7.74666 14.91358 0.015511 -0.008615 -0.008037
10.63238 7.74666 19.01539 0.023165 -0.018019 0.092946
8.68539 7.73475 20.37596 0.000981 -0.005351 -0.003644
10.63238 7.74666 13.54630 -0.011038 0.002294 -0.001695
8.76367 7.66478 25.76069 -0.001449 0.003048 0.009076
10.63238 7.74666 8.07721 0.004027 -0.002231 -0.209468
8.69876 9.68027 10.81176 -0.086652 0.005193 0.008037
10.65706 9.67346 23.00696 -0.001516 -0.003839 -0.011417
8.69876 9.68027 16.28085 -0.007891 -0.003970 0.019172
10.63238 9.68027 17.64812 -0.021561 0.002605 0.000091
8.69114 9.67580 21.72214 0.002688 0.001271 0.013052
10.63238 9.68027 12.17903 0.014897 0.001768 -0.014948
9.66509 9.67456 26.42067 -0.013800 -0.022380 -0.002426
10.63238 9.68027 6.70994 -0.653651 -0.002446 0.314234
8.69876 11.61389 9.44449 -0.003851 -0.004462 -0.035919
10.68485 11.59571 24.33054 0.007352 -0.000150 -0.009109
8.69876 11.61389 14.91358 0.013579 -0.001902 -0.008217
10.63238 11.61389 19.01539 0.033094 -0.007715 0.107817
8.68534 11.62069 20.37727 -0.003060 -0.000632 -0.007815
10.63238 11.61389 13.54630 -0.011196 -0.000162 -0.001891
8.77034 11.68447 25.75002 -0.006324 -0.006267 0.004052
10.63238 11.61389 8.07721 0.003765 -0.005407 -0.209402
8.69876 13.54750 10.81176 0.006788 0.004590 0.006864
10.63483 13.57631 23.03364 0.003394 0.008963 0.000687
8.69876 13.54750 16.28085 -0.020904 -0.000068 0.015743
10.63238 13.54750 17.64812 -0.000843 0.003436 0.001704
8.67529 13.55829 21.73632 0.003320 -0.006841 -0.000804
10.63238 13.54750 12.17903 -0.003977 0.001115 -0.012318
9.79736 13.66286 26.44845 0.001846 -0.007988 0.006956
10.63238 13.54750 6.70994 0.654844 -0.002931 0.314394
12.56599 0.01220 9.44449 0.076723 -0.004523 -0.031131
14.50659 15.46469 24.60201 -0.009446 -0.001175 -0.008458
12.56599 0.01220 14.91358 -0.016092 -0.004241 -0.007827
14.49961 0.01220 19.01539 -0.031847 0.061594 -0.183418
12.57801 0.01427 20.38022 -0.001260 -0.003627 -0.001936
14.49961 0.01220 13.54630 0.001925 -0.000846 0.004756
12.47625 15.38068 25.85654 0.002938 -0.008988 -0.001682
14.49961 0.01220 8.07721 -0.627321 -0.006688 -0.216774
12.56599 1.94581 10.81176 -0.095934 0.004069 0.006095
14.49892 1.94160 23.21606 -0.006565 -0.003187 -0.007634
12.56599 1.94581 16.28085 0.026481 0.004278 0.020275
14.49961 1.94581 17.64812 -0.015932 -0.005112 -0.022474
12.59193 1.93901 21.76633 -0.000428 -0.006338 -0.007038
14.49961 1.94581 12.17903 0.026157 0.003117 -0.011007
11.55536 1.94051 26.50105 -0.002958 0.014546 0.007678
14.49961 1.94581 6.70994 0.650045 -0.002226 0.314448
12.56599 3.87943 9.44449 0.076424 -0.004614 -0.030746
14.50623 3.87344 24.60839 -0.001254 -0.018614 -0.015026
12.56599 3.87943 14.91358 -0.018399 -0.007270 -0.009375
14.49961 3.87943 19.01539 -0.017959 -0.012222 -0.146837
12.57854 3.86960 20.38358 0.003448 -0.009510 -0.007371
14.49961 3.87943 13.54630 0.001894 0.001567 0.005176
12.47282 3.97136 25.85722 0.000538 -0.004269 -0.003845
14.49961 3.87943 8.07721 -0.627260 -0.001317 -0.216533
12.56599 5.81304 10.81176 0.001917 0.006190 0.008219
14.49417 5.78067 23.16915 0.010362 0.004066 -0.004806
12.56599 5.81304 16.28085 0.014714 -0.003938 0.020519
14.49961 5.81304 17.64812 -0.007117 0.006161 -0.013901
12.58688 5.80260 21.74104 -0.004786 0.001373 -0.001712
14.49961 5.81304 12.17903 0.002783 0.001078 -0.012169
11.96374 5.77653 27.33868 -0.002694 -0.006017 -0.006598
14.49961 5.81304 6.70994 0.655214 -0.001655 0.313121
12.56599 7.74666 9.44449 0.000578 -0.005356 -0.036548
14.51530 7.69046 24.58312 -0.013787 0.023742 0.005811
12.56599 7.74666 14.91358 -0.018893 -0.004674 -0.009146
14.49961 7.74666 19.01539 -0.026269 0.004191 -0.223878
12.58249 7.73851 20.37705 0.002958 -0.005332 -0.003959
14.49961 7.74666 13.54630 -0.014031 0.001432 0.005810
12.50051 7.56707 25.83812 -0.004871 -0.006922 -0.005166
14.49961 7.74666 8.07721 0.004365 -0.003106 -0.210595
12.56599 9.68027 10.81176 -0.092948 0.005782 0.008463
14.50815 9.66231 23.21151 -0.006139 -0.003368 -0.014530
12.56599 9.68027 16.28085 0.026128 -0.002730 0.016481
14.49961 9.68027 17.64812 -0.020231 0.003834 -0.014198
12.62434 9.66816 21.73540 -0.010900 0.010876 0.003986
14.49961 9.68027 12.17903 0.014288 0.001664 -0.013629
11.92019 9.67407 26.57917 0.013214 0.004248 -0.000209
14.49961 9.68027 6.70994 -0.654407 -0.002573 0.314311
12.56599 11.61389 9.44449 0.000089 -0.005540 -0.036161
14.51172 11.64034 24.54687 -0.008550 -0.001156 -0.001149
12.56599 11.61389 14.91358 -0.016834 -0.008174 -0.008141
14.49961 11.61389 19.01539 -0.020793 -0.012424 -0.215182
12.58419 11.60765 20.37923 0.000942 -0.006168 -0.004260
14.49961 11.61389 13.54630 -0.014452 0.000220 0.005841
12.51353 11.77401 25.83163 -0.001260 0.001733 -0.000961
14.49961 11.61389 8.07721 0.004063 -0.003969 -0.210465
12.56599 13.54750 10.81176 0.002199 0.006045 0.008498
14.50170 13.56621 23.15608 0.000117 -0.010076 -0.007407
12.56599 13.54750 16.28085 0.013380 0.004643 0.020990
14.49961 13.54750 17.64812 0.000270 -0.005844 -0.008233
12.59247 13.54780 21.73364 -0.001396 -0.003079 0.001121
14.49961 13.54750 12.17903 0.003818 0.002925 -0.012120
11.96533 13.56860 27.32612 -0.002353 -0.000424 -0.001177
14.49961 13.54750 6.70994 0.655260 -0.002995 0.313766
2.11718 1.94563 5.44354 -0.001349 0.001902 0.001233
2.11891 5.81094 5.44229 -0.001346 0.001951 0.001737
1.48669 9.68020 6.23753 -0.001308 0.002019 0.000990
2.11889 13.54914 5.44231 -0.001317 0.001993 0.001110
5.98433 1.94565 5.44354 -0.001251 0.001885 0.001412
5.98607 5.81100 5.44225 -0.001225 0.001997 0.002044
5.35408 9.68021 6.23703 -0.001166 0.002000 0.001014
5.98613 13.54919 5.44226 -0.001230 0.001985 0.001195
9.85156 1.94564 5.44359 -0.001217 0.001923 0.001005
9.85315 5.81096 5.44240 -0.001199 0.001983 0.001381
11.40941 9.68008 5.44089 -0.000192 0.002011 0.001319
9.85326 13.54922 5.44236 -0.001200 0.001980 0.000899
13.71883 1.94564 5.44357 -0.001305 0.001928 0.000843
13.72038 5.81098 5.44242 -0.001300 0.001979 0.001176
15.27685 9.68033 5.44105 -0.000292 0.002010 0.001318
13.72041 13.54919 5.44239 -0.001277 0.001989 0.000830
4.30752 1.94560 6.23289 -0.000920 0.001808 0.001218
4.30828 5.81544 6.23505 -0.000858 0.001915 0.001592
3.67511 9.68002 5.44100 -0.000270 0.002009 0.001742
4.30830 13.54471 6.23511 -0.000924 0.001871 0.001078
8.17460 1.94562 6.23244 -0.000736 0.001800 0.001324
8.17532 5.81545 6.23451 -0.000596 0.001899 0.001716
7.54247 9.68003 5.44103 -0.000188 0.002034 0.001775
8.17544 13.54455 6.23487 -0.000788 0.001866 0.001102
12.04191 1.94561 6.23272 -0.000792 0.001823 0.001056
12.04259 5.81543 6.23468 -0.000665 0.001921 0.001326
9.22110 9.68021 6.23766 -0.001042 0.002003 0.000728
12.04269 13.54471 6.23497 -0.000837 0.001867 0.000931
0.44028 1.94568 6.23287 -0.000960 0.001849 0.000993
0.44094 5.81551 6.23475 -0.000912 0.001940 0.001205
13.08837 9.68013 6.23750 -0.001195 0.001974 0.000698
0.44095 13.54471 6.23478 -0.000967 0.001867 0.000893
4.44400 9.62853 28.79232 -0.472796 0.136186 -2.706251
6.07152 6.05251 31.01038 0.631858 0.009636 1.179994
4.94913 6.18964 29.09950 -3.178492 -0.640068 -6.475497
5.54761 6.11988 30.11554 1.499902 -0.149528 2.531917
-----------------------------------------------------------------------------------
total drift: 0.253869 -0.545685 0.042814
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1486.5219377113 eV
energy without entropy= -1486.6673001301 energy(sigma->0) = -1486.57039185
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 18.1 %
volume of typ 2: 0.1 %
volume of typ 3: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.720 0.926 0.059 1.705
2 0.737 0.900 0.072 1.710
3 0.721 0.925 0.059 1.706
4 0.722 0.922 0.059 1.702
5 0.722 0.928 0.060 1.710
6 0.721 0.925 0.059 1.706
7 0.729 0.894 0.062 1.685
8 0.717 0.935 0.056 1.708
9 0.720 0.926 0.059 1.706
10 0.725 0.940 0.064 1.729
11 0.721 0.925 0.059 1.705
12 0.722 0.925 0.059 1.706
13 0.723 0.922 0.059 1.704
14 0.721 0.925 0.059 1.706
15 0.779 0.824 0.055 1.657
16 0.712 0.978 0.084 1.774
17 0.720 0.926 0.059 1.705
18 0.732 0.917 0.069 1.719
19 0.721 0.925 0.059 1.706
20 0.722 0.921 0.059 1.701
21 0.722 0.925 0.060 1.707
22 0.721 0.925 0.059 1.706
23 0.731 0.907 0.060 1.697
24 0.717 0.935 0.056 1.708
25 0.721 0.926 0.059 1.706
26 0.729 0.925 0.062 1.715
27 0.721 0.925 0.059 1.705
28 0.722 0.924 0.059 1.705
29 0.722 0.929 0.060 1.712
30 0.721 0.925 0.059 1.706
31 0.818 0.774 0.041 1.634
32 0.712 0.978 0.084 1.774
33 0.720 0.926 0.059 1.705
34 0.728 0.902 0.065 1.695
35 0.721 0.925 0.059 1.706
36 0.722 0.920 0.059 1.700
37 0.722 0.928 0.061 1.710
38 0.721 0.925 0.059 1.706
39 0.742 0.886 0.062 1.690
40 0.717 0.935 0.056 1.708
41 0.721 0.926 0.059 1.706
42 0.724 0.947 0.066 1.737
43 0.722 0.925 0.059 1.706
44 0.722 0.924 0.059 1.705
45 0.723 0.924 0.060 1.706
46 0.721 0.925 0.059 1.706
47 0.772 0.842 0.052 1.666
48 0.712 0.978 0.084 1.774
49 0.720 0.926 0.059 1.705
50 0.735 0.917 0.071 1.724
51 0.721 0.925 0.059 1.706
52 0.722 0.920 0.059 1.701
53 0.721 0.928 0.060 1.709
54 0.721 0.925 0.059 1.706
55 0.728 0.907 0.063 1.698
56 0.717 0.935 0.056 1.708
57 0.721 0.926 0.059 1.706
58 0.726 0.945 0.064 1.736
59 0.721 0.925 0.059 1.705
60 0.722 0.924 0.059 1.705
61 0.722 0.930 0.061 1.713
62 0.721 0.925 0.059 1.706
63 0.794 0.808 0.045 1.647
64 0.712 0.978 0.084 1.774
65 0.720 0.926 0.059 1.705
66 0.722 0.896 0.057 1.675
67 0.721 0.925 0.059 1.705
68 0.722 0.932 0.061 1.715
69 0.721 0.931 0.061 1.713
70 0.721 0.925 0.059 1.706
71 0.730 0.900 0.063 1.693
72 0.717 0.935 0.056 1.708
73 0.720 0.926 0.059 1.706
74 0.723 0.907 0.057 1.686
75 0.721 0.925 0.059 1.705
76 0.721 0.925 0.059 1.706
77 0.723 0.927 0.061 1.710
78 0.721 0.925 0.059 1.705
79 0.790 0.820 0.046 1.656
80 0.712 0.978 0.084 1.774
81 0.720 0.926 0.059 1.705
82 0.722 0.894 0.057 1.673
83 0.721 0.925 0.059 1.705
84 0.722 0.929 0.061 1.711
85 0.722 0.922 0.059 1.704
86 0.721 0.925 0.059 1.706
87 0.724 0.907 0.063 1.694
88 0.717 0.935 0.056 1.708
89 0.721 0.926 0.059 1.706
90 0.722 0.909 0.057 1.689
91 0.721 0.925 0.059 1.706
92 0.722 0.925 0.059 1.706
93 0.723 0.917 0.059 1.699
94 0.721 0.925 0.059 1.705
95 0.736 0.805 0.059 1.601
96 0.712 0.978 0.084 1.774
97 0.720 0.926 0.059 1.705
98 0.721 0.909 0.060 1.689
99 0.721 0.925 0.059 1.706
100 0.722 0.932 0.061 1.715
101 0.721 0.930 0.061 1.712
102 0.721 0.925 0.059 1.706
103 0.723 0.932 0.061 1.716
104 0.717 0.935 0.056 1.708
105 0.721 0.926 0.059 1.706
106 0.722 0.911 0.058 1.691
107 0.721 0.925 0.059 1.705
108 0.721 0.925 0.059 1.706
109 0.722 0.930 0.061 1.714
110 0.721 0.925 0.059 1.705
111 0.723 0.864 0.058 1.645
112 0.712 0.978 0.084 1.774
113 0.720 0.926 0.059 1.705
114 0.721 0.911 0.060 1.692
115 0.721 0.925 0.059 1.706
116 0.722 0.932 0.061 1.714
117 0.721 0.929 0.061 1.711
118 0.721 0.925 0.059 1.706
119 0.726 0.930 0.060 1.715
120 0.717 0.935 0.056 1.708
121 0.721 0.926 0.059 1.706
122 0.722 0.910 0.057 1.690
123 0.721 0.925 0.059 1.706
124 0.722 0.925 0.059 1.706
125 0.723 0.928 0.061 1.711
126 0.721 0.925 0.059 1.705
127 0.782 0.818 0.055 1.655
128 0.712 0.978 0.084 1.774
129 0.720 0.926 0.059 1.705
130 0.735 0.903 0.077 1.716
131 0.721 0.925 0.059 1.705
132 0.722 0.921 0.059 1.701
133 0.721 0.927 0.061 1.709
134 0.721 0.925 0.059 1.706
135 0.736 0.899 0.064 1.700
136 0.717 0.935 0.056 1.708
137 0.721 0.926 0.059 1.706
138 0.728 0.939 0.065 1.732
139 0.721 0.925 0.059 1.705
140 0.722 0.925 0.059 1.706
141 0.722 0.926 0.060 1.708
142 0.721 0.925 0.059 1.706
143 0.812 0.792 0.047 1.651
144 0.712 0.978 0.084 1.774
145 0.720 0.926 0.059 1.705
146 0.735 0.904 0.077 1.716
147 0.721 0.925 0.059 1.706
148 0.722 0.920 0.059 1.700
149 0.721 0.927 0.061 1.709
150 0.721 0.925 0.059 1.706
151 0.736 0.899 0.064 1.699
152 0.717 0.935 0.056 1.708
153 0.721 0.926 0.059 1.706
154 0.731 0.935 0.064 1.730
155 0.722 0.925 0.059 1.706
156 0.722 0.924 0.059 1.705
157 0.722 0.924 0.060 1.706
158 0.721 0.925 0.059 1.706
159 0.782 0.821 0.061 1.664
160 0.712 0.978 0.084 1.774
161 0.720 0.926 0.059 1.705
162 0.749 0.885 0.077 1.711
163 0.721 0.925 0.059 1.705
164 0.722 0.920 0.059 1.700
165 0.721 0.927 0.060 1.708
166 0.721 0.925 0.059 1.706
167 0.733 0.924 0.063 1.721
168 0.717 0.935 0.056 1.708
169 0.721 0.926 0.059 1.706
170 0.724 0.945 0.066 1.735
171 0.721 0.925 0.059 1.705
172 0.722 0.924 0.059 1.705
173 0.723 0.926 0.060 1.709
174 0.721 0.925 0.059 1.706
175 0.770 0.861 0.061 1.691
176 0.712 0.978 0.084 1.774
177 0.720 0.926 0.059 1.705
178 0.750 0.884 0.077 1.711
179 0.721 0.925 0.059 1.706
180 0.722 0.919 0.059 1.700
181 0.721 0.926 0.060 1.707
182 0.721 0.925 0.059 1.706
183 0.733 0.926 0.063 1.722
184 0.717 0.935 0.056 1.708
185 0.721 0.926 0.059 1.706
186 0.731 0.935 0.064 1.730
187 0.722 0.925 0.059 1.706
188 0.722 0.924 0.059 1.705
189 0.722 0.925 0.060 1.707
190 0.721 0.925 0.059 1.706
191 0.782 0.822 0.061 1.665
192 0.712 0.978 0.084 1.774
193 0.720 0.926 0.059 1.705
194 0.722 0.897 0.057 1.676
195 0.721 0.925 0.059 1.706
196 0.722 0.931 0.061 1.713
197 0.722 0.924 0.060 1.706
198 0.721 0.925 0.059 1.706
199 0.730 0.905 0.065 1.699
200 0.717 0.935 0.056 1.708
201 0.721 0.926 0.059 1.706
202 0.723 0.902 0.057 1.682
203 0.721 0.925 0.059 1.705
204 0.721 0.925 0.059 1.706
205 0.723 0.916 0.059 1.698
206 0.721 0.925 0.059 1.705
207 0.780 0.819 0.057 1.655
208 0.712 0.978 0.084 1.774
209 0.720 0.926 0.059 1.705
210 0.721 0.899 0.058 1.678
211 0.721 0.925 0.059 1.706
212 0.722 0.930 0.060 1.712
213 0.722 0.923 0.060 1.704
214 0.721 0.925 0.059 1.706
215 0.730 0.904 0.065 1.699
216 0.717 0.935 0.056 1.708
217 0.721 0.926 0.059 1.706
218 0.723 0.912 0.058 1.692
219 0.721 0.925 0.059 1.705
220 0.721 0.925 0.059 1.706
221 0.723 0.925 0.060 1.708
222 0.721 0.925 0.059 1.705
223 0.808 0.797 0.046 1.651
224 0.712 0.978 0.084 1.774
225 0.720 0.926 0.059 1.705
226 0.723 0.902 0.057 1.682
227 0.721 0.925 0.059 1.706
228 0.722 0.932 0.061 1.715
229 0.721 0.927 0.060 1.708
230 0.721 0.925 0.059 1.706
231 0.732 0.898 0.067 1.696
232 0.717 0.935 0.056 1.708
233 0.721 0.926 0.059 1.706
234 0.721 0.901 0.056 1.678
235 0.722 0.925 0.059 1.706
236 0.722 0.925 0.059 1.706
237 0.722 0.925 0.060 1.707
238 0.721 0.925 0.059 1.705
239 0.759 0.887 0.053 1.699
240 0.712 0.978 0.084 1.774
241 0.720 0.926 0.059 1.705
242 0.722 0.909 0.059 1.690
243 0.721 0.925 0.059 1.705
244 0.722 0.932 0.061 1.715
245 0.721 0.925 0.060 1.707
246 0.721 0.925 0.059 1.706
247 0.732 0.898 0.067 1.696
248 0.717 0.935 0.056 1.708
249 0.721 0.926 0.059 1.706
250 0.723 0.913 0.058 1.693
251 0.721 0.925 0.059 1.705
252 0.722 0.925 0.059 1.706
253 0.723 0.926 0.060 1.709
254 0.721 0.925 0.059 1.705
255 0.807 0.798 0.046 1.651
256 0.712 0.978 0.084 1.774
257 0.147 0.001 0.000 0.147
258 0.147 0.001 0.000 0.147
259 0.150 0.001 0.000 0.151
260 0.147 0.001 0.000 0.147
261 0.147 0.001 0.000 0.147
262 0.147 0.001 0.000 0.147
263 0.150 0.001 0.000 0.151
264 0.147 0.001 0.000 0.147
265 0.147 0.001 0.000 0.147
266 0.147 0.001 0.000 0.147
267 0.147 0.001 0.000 0.147
268 0.147 0.001 0.000 0.147
269 0.147 0.001 0.000 0.147
270 0.147 0.001 0.000 0.147
271 0.147 0.001 0.000 0.147
272 0.147 0.001 0.000 0.147
273 0.150 0.001 0.000 0.151
274 0.150 0.001 0.000 0.151
275 0.147 0.001 0.000 0.147
276 0.150 0.001 0.000 0.151
277 0.150 0.001 0.000 0.151
278 0.150 0.001 0.000 0.151
279 0.147 0.001 0.000 0.147
280 0.150 0.001 0.000 0.151
281 0.150 0.001 0.000 0.151
282 0.150 0.001 0.000 0.151
283 0.150 0.001 0.000 0.151
284 0.150 0.001 0.000 0.151
285 0.150 0.001 0.000 0.151
286 0.150 0.001 0.000 0.151
287 0.150 0.001 0.000 0.151
288 0.150 0.001 0.000 0.151
289 0.113 0.000 0.000 0.113
290 0.167 0.003 0.000 0.170
291 0.727 1.390 0.030 2.147
292 0.743 1.520 0.028 2.291
--------------------------------------------------
tot 192.23 238.48 15.70 446.41
total amount of memory used by VASP MPI-rank0 1338246. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 25736. kBytes
fftplans : 149320. kBytes
grid : 319590. kBytes
one-center: 897. kBytes
wavefun : 812703. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1760.022
User time (sec): 1559.164
System time (sec): 200.858
Elapsed time (sec): 1759.523
Maximum memory used (kb): 2310004.
Average memory used (kb): N/A
Minor page faults: 525962
Major page faults: 0
Voluntary context switches: 20427