vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.04.22 23:27:40
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = 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 = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.25
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Ru_pv 28Jan2005
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Ru_pv 28Jan2005
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= 1 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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 0 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry
Optimized for a Real-space Cutoff 1.51 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
1 9 10.129 3.180 0.63E-04 0.25E-04 0.53E-07
1 9 10.129 5.351 0.34E-03 0.48E-04 0.20E-06
2 8 10.129 66.565 0.43E-03 0.40E-03 0.13E-06
2 8 10.129 63.466 0.44E-03 0.41E-03 0.13E-06
0 9 10.129 85.644 0.14E-03 0.93E-04 0.51E-07
0 9 10.129 44.119 0.13E-03 0.86E-04 0.47E-07
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Ru_pv 28Jan2005 :
energy of atom 2 EATOM=-1873.4746
kinetic energy error for atom= 0.0169 (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 0.226 0.325 0.262- 4 1.42 57 1.42 63 1.42
2 0.101 0.331 0.721- 3 1.42 6 1.42 12 1.42
3 0.018 0.331 0.722- 2 1.42 163 1.42 165 1.42
4 0.142 0.325 0.262- 1 1.42 8 1.42 10 1.42
5 0.017 0.366 0.268- 10 1.42 157 1.42 169 1.42
6 0.143 0.290 0.716- 9 1.42 14 1.42 2 1.42
7 0.226 0.372 0.714- 12 1.42 67 1.42 55 1.43
8 0.101 0.284 0.269- 11 1.42 4 1.42 16 1.42
9 0.226 0.290 0.716- 6 1.42 69 1.42 55 1.42
10 0.101 0.366 0.268- 5 1.42 18 1.42 4 1.42
11 0.017 0.284 0.269- 8 1.42 157 1.42 175 1.42
12 0.142 0.372 0.714- 7 1.42 20 1.42 2 1.42
13 0.226 0.405 0.287- 18 1.42 73 1.42 57 1.42
14 0.101 0.251 0.697- 17 1.42 6 1.42 22 1.42
15 0.017 0.410 0.694- 20 1.42 179 1.42 163 1.42
16 0.142 0.246 0.289- 19 1.42 24 1.42 8 1.42
17 0.018 0.251 0.698- 14 1.42 165 1.42 181 1.42
18 0.142 0.405 0.287- 13 1.42 10 1.42 26 1.42
19 0.226 0.246 0.289- 16 1.42 79 1.42 63 1.42
20 0.101 0.410 0.694- 15 1.42 12 1.42 28 1.43
21 0.017 0.440 0.317- 26 1.42 169 1.42 185 1.42
22 0.143 0.216 0.667- 25 1.42 30 1.42 14 1.42
23 0.226 0.445 0.663- 28 1.42 83 1.43 67 1.43
24 0.101 0.212 0.321- 27 1.42 16 1.42 32 1.42
25 0.226 0.216 0.667- 22 1.42 85 1.42 69 1.42
26 0.101 0.440 0.317- 21 1.42 34 1.42 18 1.42
27 0.017 0.212 0.321- 24 1.42 191 1.42 175 1.42
28 0.142 0.444 0.662- 23 1.42 36 1.42 20 1.43
29 0.225 0.468 0.358- 34 1.42 89 1.42 73 1.42
30 0.101 0.188 0.626- 33 1.42 38 1.42 22 1.42
31 0.017 0.472 0.621- 36 1.42 195 1.42 179 1.42
32 0.142 0.184 0.363- 35 1.42 24 1.42 40 1.42
33 0.017 0.188 0.626- 30 1.42 197 1.42 181 1.42
34 0.142 0.468 0.358- 29 1.42 26 1.42 42 1.42
35 0.226 0.184 0.363- 32 1.42 79 1.42 95 1.42
36 0.101 0.472 0.621- 31 1.42 28 1.42 44 1.42
37 0.017 0.489 0.406- 42 1.42 185 1.42 201 1.42
38 0.142 0.167 0.578- 41 1.42 30 1.42 46 1.42
39 0.226 0.493 0.572- 44 1.42 83 1.42 99 1.45
40 0.101 0.165 0.412- 43 1.42 48 1.42 32 1.42
41 0.226 0.167 0.578- 38 1.42 85 1.42 101 1.42
42 0.100 0.489 0.406- 37 1.42 34 1.42 50 1.43
43 0.017 0.165 0.412- 40 1.42 207 1.42 191 1.42
44 0.142 0.492 0.571- 39 1.42 36 1.42 52 1.43
45 0.225 0.502 0.460- 50 1.43 89 1.43 99 1.45
46 0.101 0.156 0.523- 49 1.42 48 1.42 38 1.42
47 0.017 0.501 0.517- 52 1.41 195 1.42 201 1.43
48 0.142 0.156 0.467- 51 1.42 46 1.42 40 1.42
49 0.017 0.156 0.523- 46 1.42 207 1.42 197 1.42
50 0.142 0.502 0.460- 45 1.43 42 1.43 52 1.43
51 0.226 0.155 0.467- 48 1.42 95 1.42 101 1.42
52 0.100 0.502 0.517- 47 1.41 44 1.43 50 1.43
53 0.476 0.325 0.263- 56 1.42 115 1.42 109 1.42
54 0.351 0.331 0.721- 55 1.42 64 1.42 58 1.42
55 0.267 0.331 0.721- 54 1.42 9 1.42 7 1.43
56 0.392 0.325 0.262- 53 1.42 62 1.42 60 1.42
57 0.267 0.366 0.268- 62 1.42 1 1.42 13 1.42
58 0.392 0.290 0.716- 61 1.42 66 1.42 54 1.42
59 0.476 0.371 0.715- 64 1.42 119 1.42 107 1.42
60 0.351 0.284 0.269- 63 1.42 56 1.42 68 1.42
61 0.476 0.290 0.716- 58 1.42 107 1.42 121 1.42
62 0.351 0.366 0.268- 57 1.42 56 1.42 70 1.42
63 0.267 0.284 0.269- 60 1.42 1 1.42 19 1.42
64 0.392 0.372 0.714- 59 1.42 54 1.42 72 1.43
65 0.476 0.406 0.287- 70 1.42 125 1.42 109 1.42
66 0.351 0.251 0.697- 69 1.42 58 1.42 74 1.42
67 0.267 0.410 0.694- 7 1.42 72 1.42 23 1.43
68 0.392 0.246 0.289- 71 1.42 76 1.42 60 1.42
69 0.267 0.251 0.697- 66 1.42 9 1.42 25 1.42
70 0.392 0.405 0.287- 65 1.42 78 1.42 62 1.42
71 0.476 0.246 0.289- 68 1.42 131 1.42 115 1.42
72 0.351 0.410 0.694- 80 1.42 67 1.42 64 1.43
73 0.267 0.440 0.317- 13 1.42 78 1.42 29 1.42
74 0.392 0.216 0.667- 77 1.42 82 1.42 66 1.42
75 0.476 0.444 0.663- 80 1.41 119 1.42 135 1.43
76 0.351 0.212 0.321- 79 1.42 68 1.42 84 1.42
77 0.476 0.216 0.667- 74 1.42 137 1.42 121 1.42
78 0.351 0.440 0.317- 86 1.42 73 1.42 70 1.42
79 0.267 0.212 0.321- 76 1.42 35 1.42 19 1.42
80 0.393 0.445 0.664- 75 1.41 72 1.42 88 1.44
81 0.475 0.470 0.356- 86 1.42 125 1.42 141 1.43
82 0.351 0.188 0.626- 85 1.42 90 1.42 74 1.42
83 0.267 0.474 0.622- 39 1.42 23 1.43 88 1.44
84 0.392 0.184 0.363- 87 1.42 76 1.42 92 1.42
85 0.267 0.188 0.626- 82 1.42 25 1.42 41 1.42
86 0.392 0.469 0.356- 81 1.42 78 1.42 94 1.43
87 0.476 0.184 0.363- 84 1.42 131 1.42 147 1.42
88 0.351 0.475 0.624- 96 1.44 83 1.44 80 1.44
89 0.266 0.490 0.406- 29 1.42 94 1.43 45 1.43
90 0.393 0.167 0.578- 93 1.42 82 1.42 98 1.42
91 0.476 0.491 0.571- 135 1.43 96 1.43 151 1.44
92 0.351 0.165 0.412- 95 1.42 100 1.42 84 1.42
93 0.476 0.167 0.578- 90 1.42 137 1.42 153 1.42
94 0.350 0.491 0.404- 89 1.43 102 1.43 86 1.43
95 0.267 0.165 0.412- 92 1.42 51 1.42 35 1.42
96 0.392 0.492 0.571- 104 1.42 91 1.43 88 1.44
97 0.476 0.501 0.459- 141 1.43 102 1.43 151 1.44
98 0.351 0.156 0.523- 101 1.42 100 1.42 90 1.42
99 0.267 0.506 0.517- 104 1.43 39 1.45 45 1.45
100 0.392 0.155 0.467- 103 1.42 98 1.42 92 1.42
101 0.267 0.156 0.523- 98 1.42 51 1.42 41 1.42
102 0.392 0.501 0.459- 97 1.43 94 1.43 104 1.43
103 0.476 0.155 0.467- 100 1.42 147 1.42 153 1.42
104 0.351 0.502 0.517- 96 1.42 99 1.43 102 1.43
105 0.726 0.325 0.263- 108 1.42 161 1.42 167 1.42
106 0.601 0.331 0.722- 107 1.42 110 1.42 116 1.43
107 0.517 0.331 0.722- 106 1.42 61 1.42 59 1.42
108 0.642 0.325 0.263- 105 1.42 112 1.42 114 1.42
109 0.517 0.366 0.269- 114 1.42 53 1.42 65 1.42
110 0.642 0.290 0.716- 113 1.42 106 1.42 118 1.42
111 0.726 0.371 0.715- 116 1.42 159 1.42 171 1.42
112 0.601 0.285 0.270- 115 1.42 108 1.42 120 1.42
113 0.726 0.290 0.716- 110 1.42 173 1.42 159 1.42
114 0.601 0.366 0.269- 109 1.42 108 1.42 122 1.43
115 0.517 0.285 0.270- 112 1.42 53 1.42 71 1.42
116 0.643 0.371 0.715- 111 1.42 124 1.42 106 1.43
117 0.726 0.405 0.287- 122 1.42 177 1.42 161 1.43
118 0.601 0.251 0.698- 121 1.42 110 1.42 126 1.42
119 0.517 0.410 0.695- 75 1.42 59 1.42 124 1.42
120 0.642 0.246 0.289- 123 1.42 128 1.42 112 1.42
121 0.517 0.251 0.698- 118 1.42 61 1.42 77 1.42
122 0.642 0.406 0.287- 117 1.42 130 1.42 114 1.43
123 0.726 0.246 0.289- 120 1.42 183 1.42 167 1.42
124 0.601 0.410 0.694- 116 1.42 119 1.42 132 1.42
125 0.517 0.441 0.316- 81 1.42 65 1.42 130 1.43
126 0.643 0.216 0.667- 129 1.42 134 1.42 118 1.42
127 0.726 0.444 0.663- 132 1.42 171 1.42 187 1.43
128 0.601 0.212 0.321- 131 1.42 120 1.42 136 1.42
129 0.726 0.216 0.667- 126 1.42 189 1.42 173 1.42
130 0.601 0.441 0.317- 138 1.42 122 1.42 125 1.43
131 0.517 0.212 0.321- 128 1.42 87 1.42 71 1.42
132 0.643 0.444 0.663- 127 1.42 140 1.42 124 1.42
133 0.726 0.469 0.357- 138 1.42 177 1.42 193 1.43
134 0.601 0.188 0.627- 137 1.42 142 1.42 126 1.42
135 0.518 0.471 0.622- 140 1.43 75 1.43 91 1.43
136 0.642 0.184 0.363- 139 1.42 128 1.42 144 1.42
137 0.517 0.188 0.627- 134 1.42 77 1.42 93 1.42
138 0.643 0.470 0.356- 133 1.42 130 1.42 146 1.43
139 0.726 0.184 0.363- 136 1.42 183 1.42 199 1.42
140 0.602 0.471 0.621- 132 1.42 135 1.43 148 1.43
141 0.517 0.492 0.404- 97 1.43 81 1.43 146 1.44
142 0.642 0.167 0.578- 145 1.42 134 1.42 150 1.42
143 0.726 0.491 0.571- 148 1.42 187 1.42 203 1.43
144 0.601 0.165 0.413- 147 1.42 152 1.42 136 1.42
145 0.726 0.167 0.578- 142 1.42 189 1.42 205 1.42
146 0.601 0.493 0.404- 138 1.43 141 1.44 154 1.44
147 0.517 0.165 0.413- 144 1.42 103 1.42 87 1.42
148 0.643 0.491 0.571- 143 1.42 140 1.43 156 1.43
149 0.726 0.502 0.460- 193 1.42 203 1.43 154 1.43
150 0.601 0.156 0.523- 153 1.42 152 1.42 142 1.42
151 0.518 0.501 0.516- 156 1.42 91 1.44 97 1.44
152 0.642 0.156 0.467- 155 1.42 150 1.42 144 1.42
153 0.517 0.156 0.523- 150 1.42 103 1.42 93 1.42
154 0.642 0.503 0.459- 149 1.43 156 1.44 146 1.44
155 0.726 0.156 0.467- 152 1.42 199 1.42 205 1.42
156 0.601 0.502 0.517- 151 1.42 148 1.43 154 1.44
157 0.976 0.325 0.262- 160 1.42 5 1.42 11 1.42
158 0.851 0.331 0.722- 159 1.42 162 1.42 168 1.42
159 0.768 0.331 0.722- 158 1.42 111 1.42 113 1.42
160 0.892 0.325 0.262- 157 1.42 164 1.42 166 1.42
161 0.767 0.366 0.268- 166 1.42 105 1.42 117 1.43
162 0.893 0.290 0.716- 165 1.42 158 1.42 170 1.42
163 0.976 0.372 0.714- 168 1.42 3 1.42 15 1.42
164 0.851 0.284 0.269- 167 1.42 160 1.42 172 1.42
165 0.976 0.290 0.716- 162 1.42 17 1.42 3 1.42
166 0.851 0.366 0.268- 161 1.42 174 1.42 160 1.42
167 0.767 0.285 0.270- 164 1.42 105 1.42 123 1.42
168 0.893 0.372 0.714- 163 1.42 176 1.42 158 1.42
169 0.976 0.405 0.287- 174 1.42 21 1.42 5 1.42
170 0.851 0.251 0.698- 173 1.42 162 1.42 178 1.42
171 0.768 0.410 0.694- 176 1.42 127 1.42 111 1.42
172 0.892 0.246 0.289- 175 1.42 180 1.42 164 1.42
173 0.768 0.251 0.698- 170 1.42 113 1.42 129 1.42
174 0.892 0.405 0.287- 169 1.42 182 1.42 166 1.42
175 0.976 0.246 0.289- 172 1.42 11 1.42 27 1.42
176 0.851 0.410 0.694- 171 1.42 168 1.42 184 1.42
177 0.767 0.440 0.317- 182 1.42 117 1.42 133 1.42
178 0.893 0.216 0.667- 181 1.42 170 1.42 186 1.42
179 0.976 0.444 0.662- 184 1.42 15 1.42 31 1.42
180 0.851 0.212 0.321- 183 1.42 172 1.42 188 1.42
181 0.976 0.216 0.667- 178 1.42 33 1.42 17 1.42
182 0.851 0.440 0.317- 177 1.42 190 1.42 174 1.42
183 0.767 0.212 0.321- 180 1.42 139 1.42 123 1.42
184 0.892 0.444 0.662- 179 1.42 192 1.42 176 1.42
185 0.976 0.468 0.357- 190 1.42 21 1.42 37 1.42
186 0.851 0.188 0.627- 189 1.42 194 1.42 178 1.42
187 0.768 0.471 0.621- 192 1.42 143 1.42 127 1.43
188 0.892 0.184 0.363- 191 1.42 180 1.42 196 1.42
189 0.767 0.188 0.627- 186 1.42 129 1.42 145 1.42
190 0.892 0.469 0.357- 185 1.42 182 1.42 198 1.42
191 0.976 0.184 0.363- 188 1.42 27 1.42 43 1.42
192 0.851 0.471 0.621- 187 1.42 184 1.42 200 1.42
193 0.768 0.490 0.406- 198 1.42 149 1.42 133 1.43
194 0.892 0.167 0.578- 197 1.42 186 1.42 202 1.42
195 0.976 0.491 0.571- 200 1.42 31 1.42 47 1.42
196 0.851 0.165 0.413- 199 1.42 204 1.42 188 1.42
197 0.976 0.167 0.578- 194 1.42 33 1.42 49 1.42
198 0.851 0.489 0.406- 193 1.42 190 1.42 206 1.42
199 0.767 0.165 0.413- 196 1.42 155 1.42 139 1.42
200 0.892 0.491 0.571- 195 1.42 192 1.42 208 1.43
201 0.976 0.500 0.460- 206 1.42 37 1.42 47 1.43
202 0.851 0.156 0.523- 205 1.42 204 1.42 194 1.42
203 0.767 0.501 0.516- 208 1.42 149 1.43 143 1.43
204 0.892 0.156 0.467- 207 1.42 202 1.42 196 1.42
205 0.767 0.156 0.523- 202 1.42 155 1.42 145 1.42
206 0.892 0.500 0.460- 201 1.42 208 1.42 198 1.42
207 0.976 0.156 0.467- 204 1.42 43 1.42 49 1.42
208 0.851 0.501 0.516- 203 1.42 206 1.42 200 1.43
209 0.465 0.724 0.414- 216 1.78 210 2.33 211 2.59 214 2.74
210 0.591 0.754 0.416- 209 2.33 211 2.52
211 0.504 0.776 0.503- 213 2.03 214 2.34 210 2.52 209 2.59
212 0.425 0.742 0.617- 214 2.18 213 2.26
213 0.524 0.721 0.555- 211 2.03 212 2.26 214 2.46
214 0.388 0.736 0.522- 217 2.14 212 2.18 211 2.34 213 2.46 209 2.74
215 0.277 0.740 0.403- 217 2.21 216 2.35
216 0.404 0.769 0.388- 209 1.78 215 2.35 217 2.46
217 0.319 0.785 0.475- 214 2.14 215 2.21 216 2.46
LATTYP: Found a simple orthorhombic cell.
ALAT = 17.0000000000
B/A-ratio = 1.2941176471
C/A-ratio = 1.7647058824
Lattice vectors:
A1 = ( -17.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 22.0000000000)
A3 = ( 0.0000000000, 30.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 11220.0000
direct lattice vectors reciprocal lattice vectors
17.000000000 0.000000000 0.000000000 0.058823529 0.000000000 0.000000000
0.000000000 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000
0.000000000 0.000000000 22.000000000 0.000000000 0.000000000 0.045454545
length of vectors
17.000000000 30.000000000 22.000000000 0.058823529 0.033333333 0.045454545
position of ions in fractional coordinates (direct lattice)
0.225854480 0.325261020 0.262098790
0.101107440 0.330793760 0.721274910
0.017622400 0.330721160 0.721549470
0.142259120 0.325238250 0.262039870
0.017172100 0.366265360 0.267971460
0.142536810 0.289784760 0.715623550
0.226055370 0.371835530 0.713519310
0.100815380 0.284379090 0.269153680
0.226065890 0.289844750 0.715504650
0.100711970 0.366224560 0.267987000
0.017250420 0.284400760 0.269200420
0.142495310 0.371694420 0.713671070
0.225668310 0.405091460 0.286814510
0.101086710 0.250812040 0.697410640
0.017482720 0.410078360 0.694001850
0.142348990 0.245789870 0.289043920
0.017555750 0.250763490 0.697536630
0.142115520 0.405054040 0.286799240
0.225877170 0.245794510 0.289072650
0.100998310 0.410170610 0.693820550
0.017091750 0.439820050 0.317006760
0.142530910 0.216057550 0.667105450
0.225862790 0.444922080 0.662733400
0.100899640 0.211755640 0.320762270
0.226012420 0.216061730 0.667081780
0.100577180 0.439667360 0.317237120
0.017331080 0.211764780 0.320776700
0.142374030 0.444416500 0.662294820
0.225296160 0.468195210 0.357691460
0.101037870 0.187607640 0.626436180
0.017288000 0.471756310 0.620571350
0.142391090 0.184265550 0.362678490
0.017487650 0.187616130 0.626469600
0.141855900 0.468165450 0.357808080
0.225908450 0.184251580 0.362677750
0.100766230 0.471967320 0.620553860
0.017090670 0.489207560 0.406089040
0.142486450 0.167204760 0.577598270
0.225689450 0.492870190 0.572180430
0.100924920 0.165077030 0.412474840
0.225999420 0.167190690 0.577595790
0.100392140 0.489290560 0.406098600
0.017417390 0.165085840 0.412490290
0.142302160 0.491876980 0.571298440
0.225486090 0.502194680 0.459921180
0.100971930 0.156237860 0.523368530
0.017232940 0.501270980 0.516538220
0.142424020 0.155508330 0.467160710
0.017471820 0.156262470 0.523389260
0.141620790 0.501791520 0.460025830
0.225966260 0.155487350 0.467160780
0.100432820 0.501828500 0.516659810
0.475904070 0.325433070 0.262638620
0.350933590 0.330770510 0.721306600
0.267490500 0.330867990 0.721011940
0.392340310 0.325338820 0.262408900
0.267308880 0.366240060 0.268068790
0.392406630 0.289712540 0.715927340
0.475908130 0.371397080 0.714702010
0.350906480 0.284444020 0.269397000
0.475971290 0.289557020 0.716276540
0.350833190 0.366306430 0.268139380
0.267370320 0.284391270 0.269262500
0.392395900 0.371677670 0.714179810
0.475793740 0.405506260 0.286628070
0.350983300 0.250791140 0.697429690
0.267347030 0.410495630 0.694002110
0.392393730 0.245843730 0.289249640
0.267491290 0.250847360 0.697306950
0.392240990 0.405328000 0.286557630
0.475886930 0.245887620 0.289344730
0.351049230 0.410405760 0.694369620
0.266962780 0.439750090 0.317135140
0.392488840 0.216014300 0.667189100
0.475864970 0.443799920 0.663491990
0.350928370 0.211755190 0.320832020
0.475983810 0.215969520 0.667275610
0.350617310 0.440061220 0.316609980
0.267367410 0.211744620 0.320793230
0.392700210 0.444834060 0.663922290
0.475338110 0.469734690 0.355559310
0.351023430 0.187595910 0.626447440
0.266976280 0.473606470 0.621905470
0.392407600 0.184233530 0.362718820
0.267474790 0.187598780 0.626432720
0.392075460 0.469310800 0.355903940
0.475911130 0.184232380 0.362737220
0.351464420 0.475108830 0.624031120
0.266431010 0.489657250 0.405646790
0.392500090 0.167201000 0.577616570
0.476434690 0.490858950 0.571491260
0.350926320 0.165026630 0.412488820
0.476004300 0.167214300 0.577634850
0.350302510 0.490859620 0.404370040
0.267418430 0.165042860 0.412477620
0.392207720 0.491596870 0.571364890
0.475897970 0.500916770 0.459207990
0.350982510 0.156206990 0.523386870
0.267176570 0.505555580 0.517469300
0.392438660 0.155474660 0.467183640
0.267479120 0.156205220 0.523376160
0.391631730 0.501143760 0.459386350
0.475976060 0.155476240 0.467203150
0.351235780 0.501708840 0.516604630
0.725771910 0.325437220 0.262732890
0.600978160 0.330527980 0.722202070
0.517447370 0.330520270 0.722178890
0.642234780 0.325493480 0.262890690
0.517306950 0.366448160 0.268522450
0.642478500 0.289545990 0.716428270
0.726137450 0.371446300 0.714629730
0.600832800 0.284580120 0.269812150
0.726078030 0.289564660 0.716377130
0.600796280 0.366492920 0.268754470
0.517350870 0.284549510 0.269745310
0.642563560 0.371418910 0.714649910
0.725747760 0.405430500 0.286987050
0.600997660 0.250623940 0.697858200
0.517493770 0.409739970 0.694589840
0.642329770 0.245922570 0.289419950
0.517455910 0.250634500 0.697801820
0.642251220 0.405542040 0.287132670
0.725815990 0.245904290 0.289365370
0.601199170 0.409812660 0.694452840
0.517122060 0.440594350 0.316295020
0.642500180 0.215971820 0.667355580
0.726233040 0.443881140 0.662585680
0.600906990 0.211795710 0.320939330
0.726018700 0.215988910 0.667336430
0.600956680 0.440697210 0.316693200
0.517366070 0.211787730 0.320929400
0.642887870 0.443842000 0.662811190
0.725864530 0.469419660 0.356711870
0.601029310 0.187598700 0.626538270
0.517804260 0.471441820 0.621610510
0.642399430 0.184242190 0.362757990
0.517470310 0.187590050 0.626519160
0.642565070 0.470018900 0.356047220
0.725902160 0.184251620 0.362746850
0.601629910 0.471432630 0.620953940
0.516784260 0.491842980 0.403643250
0.642492570 0.167248180 0.577662990
0.726120920 0.490974520 0.570986520
0.600935970 0.165031750 0.412528320
0.726007180 0.167259680 0.577655680
0.601286430 0.492674880 0.403754160
0.517429850 0.165024570 0.412521570
0.642841530 0.490983560 0.571239900
0.726304530 0.501552810 0.459781590
0.600989780 0.156253090 0.523430590
0.517551240 0.501328100 0.516172670
0.642444260 0.155508550 0.467221030
0.517485830 0.156234610 0.523418740
0.642425790 0.502916220 0.459470550
0.725981040 0.155518760 0.467217020
0.601285280 0.502211180 0.516719280
0.975730610 0.325288160 0.262111340
0.851128150 0.330624380 0.721965810
0.767602600 0.330592160 0.722080240
0.892163870 0.325344900 0.262272430
0.767196850 0.366418510 0.268471090
0.892590480 0.289626370 0.716206260
0.976121550 0.371558560 0.714194470
0.850751440 0.284475030 0.269449770
0.976135590 0.289670270 0.716044640
0.850680400 0.366352630 0.268222420
0.767241500 0.284531770 0.269623710
0.892603630 0.371510040 0.714413880
0.975670770 0.405195960 0.286590280
0.851086070 0.250697820 0.697726640
0.767645710 0.409908310 0.694410880
0.892294950 0.245849870 0.289176200
0.767524630 0.250684750 0.697785860
0.892165280 0.405287290 0.286668170
0.975806080 0.245826340 0.289097530
0.851147950 0.409954860 0.694311610
0.767275030 0.440253360 0.316925620
0.892542380 0.216019440 0.667277900
0.975933350 0.444082090 0.662349310
0.850881880 0.211786510 0.320851370
0.976045440 0.216027060 0.667233320
0.850816030 0.440079240 0.316885590
0.767326060 0.211791680 0.320897880
0.892483630 0.443985380 0.662421860
0.975696580 0.468487760 0.357427690
0.851035950 0.187627270 0.626507820
0.767557250 0.471429790 0.620516440
0.892384820 0.184269890 0.362713940
0.767481060 0.187627730 0.626533280
0.892311010 0.468668960 0.357296430
0.975894810 0.184280140 0.362690200
0.850950250 0.471479520 0.620568600
0.767529580 0.490077290 0.405629180
0.892485880 0.167264720 0.577638670
0.975668490 0.491149370 0.571055960
0.850934730 0.165075460 0.412509100
0.976002960 0.167247200 0.577619270
0.850873210 0.489480320 0.405886020
0.767424140 0.165057110 0.412528540
0.892325130 0.490958510 0.570966660
0.975645880 0.500445760 0.460222020
0.850979470 0.156284770 0.523411150
0.767478830 0.501167370 0.516250240
0.892433310 0.155545230 0.467198500
0.767480310 0.156282900 0.523428350
0.892378460 0.500388590 0.460149330
0.975969060 0.155542490 0.467180220
0.850782640 0.500903850 0.516364450
0.464921100 0.724312080 0.413948530
0.591393260 0.754125680 0.416116940
0.503792790 0.776092160 0.503461600
0.424738560 0.741948510 0.616928110
0.523733550 0.720972170 0.554680810
0.387968940 0.736491940 0.522071730
0.277148090 0.739566240 0.403398930
0.403869160 0.768679860 0.387948800
0.318606690 0.785267680 0.475407310
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
210 210
211 211
212 212
213 213
214 214
215 215
216 216
217 217
----------------------------------------------------------------------------------------
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)
0.058823529 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.033333333 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.045454545 0.000000000 0.000000000 1.000000000
Length of vectors
0.058823529 0.033333333 0.045454545
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= 588
number of dos NEDOS = 301 number of ions NIONS = 217
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = ******
max r-space proj IRMAX = 1794 max aug-charges IRDMAX= 5786
dimension x,y,z NGX = 84 NGY = 150 NGZ = 108
dimension x,y,z NGXF= 168 NGYF= 300 NGZF= 216
support grid NGXF= 168 NGYF= 300 NGZF= 216
ions per type = 208 9
NGX,Y,Z is equivalent to a cutoff of 8.21, 8.31, 8.16 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.43, 16.62, 16.32 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. 27.72 48.92 35.88*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050
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= -0.660E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 12.01101.07
Ionic Valenz
ZVAL = 4.00 14.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 1.25
virtual crystal weights
VCA = 1.00 1.00
NELECT = 958.0000 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 = 0.43E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 51.71 348.92
Fermi-wavevector in a.u.,A,eV,Ry = 0.720885 1.362274 7.070601 0.519675
Thomas-Fermi vector in A = 1.810451
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 109
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 : 11220.00
direct lattice vectors reciprocal lattice vectors
17.000000000 0.000000000 0.000000000 0.058823529 0.000000000 0.000000000
0.000000000 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000
0.000000000 0.000000000 22.000000000 0.000000000 0.000000000 0.045454545
length of vectors
17.000000000 30.000000000 22.000000000 0.058823529 0.033333333 0.045454545
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)
0.22585448 0.32526102 0.26209879
0.10110744 0.33079376 0.72127491
0.01762240 0.33072116 0.72154947
0.14225912 0.32523825 0.26203987
0.01717210 0.36626536 0.26797146
0.14253681 0.28978476 0.71562355
0.22605537 0.37183553 0.71351931
0.10081538 0.28437909 0.26915368
0.22606589 0.28984475 0.71550465
0.10071197 0.36622456 0.26798700
0.01725042 0.28440076 0.26920042
0.14249531 0.37169442 0.71367107
0.22566831 0.40509146 0.28681451
0.10108671 0.25081204 0.69741064
0.01748272 0.41007836 0.69400185
0.14234899 0.24578987 0.28904392
0.01755575 0.25076349 0.69753663
0.14211552 0.40505404 0.28679924
0.22587717 0.24579451 0.28907265
0.10099831 0.41017061 0.69382055
0.01709175 0.43982005 0.31700676
0.14253091 0.21605755 0.66710545
0.22586279 0.44492208 0.66273340
0.10089964 0.21175564 0.32076227
0.22601242 0.21606173 0.66708178
0.10057718 0.43966736 0.31723712
0.01733108 0.21176478 0.32077670
0.14237403 0.44441650 0.66229482
0.22529616 0.46819521 0.35769146
0.10103787 0.18760764 0.62643618
0.01728800 0.47175631 0.62057135
0.14239109 0.18426555 0.36267849
0.01748765 0.18761613 0.62646960
0.14185590 0.46816545 0.35780808
0.22590845 0.18425158 0.36267775
0.10076623 0.47196732 0.62055386
0.01709067 0.48920756 0.40608904
0.14248645 0.16720476 0.57759827
0.22568945 0.49287019 0.57218043
0.10092492 0.16507703 0.41247484
0.22599942 0.16719069 0.57759579
0.10039214 0.48929056 0.40609860
0.01741739 0.16508584 0.41249029
0.14230216 0.49187698 0.57129844
0.22548609 0.50219468 0.45992118
0.10097193 0.15623786 0.52336853
0.01723294 0.50127098 0.51653822
0.14242402 0.15550833 0.46716071
0.01747182 0.15626247 0.52338926
0.14162079 0.50179152 0.46002583
0.22596626 0.15548735 0.46716078
0.10043282 0.50182850 0.51665981
0.47590407 0.32543307 0.26263862
0.35093359 0.33077051 0.72130660
0.26749050 0.33086799 0.72101194
0.39234031 0.32533882 0.26240890
0.26730888 0.36624006 0.26806879
0.39240663 0.28971254 0.71592734
0.47590813 0.37139708 0.71470201
0.35090648 0.28444402 0.26939700
0.47597129 0.28955702 0.71627654
0.35083319 0.36630643 0.26813938
0.26737032 0.28439127 0.26926250
0.39239590 0.37167767 0.71417981
0.47579374 0.40550626 0.28662807
0.35098330 0.25079114 0.69742969
0.26734703 0.41049563 0.69400211
0.39239373 0.24584373 0.28924964
0.26749129 0.25084736 0.69730695
0.39224099 0.40532800 0.28655763
0.47588693 0.24588762 0.28934473
0.35104923 0.41040576 0.69436962
0.26696278 0.43975009 0.31713514
0.39248884 0.21601430 0.66718910
0.47586497 0.44379992 0.66349199
0.35092837 0.21175519 0.32083202
0.47598381 0.21596952 0.66727561
0.35061731 0.44006122 0.31660998
0.26736741 0.21174462 0.32079323
0.39270021 0.44483406 0.66392229
0.47533811 0.46973469 0.35555931
0.35102343 0.18759591 0.62644744
0.26697628 0.47360647 0.62190547
0.39240760 0.18423353 0.36271882
0.26747479 0.18759878 0.62643272
0.39207546 0.46931080 0.35590394
0.47591113 0.18423238 0.36273722
0.35146442 0.47510883 0.62403112
0.26643101 0.48965725 0.40564679
0.39250009 0.16720100 0.57761657
0.47643469 0.49085895 0.57149126
0.35092632 0.16502663 0.41248882
0.47600430 0.16721430 0.57763485
0.35030251 0.49085962 0.40437004
0.26741843 0.16504286 0.41247762
0.39220772 0.49159687 0.57136489
0.47589797 0.50091677 0.45920799
0.35098251 0.15620699 0.52338687
0.26717657 0.50555558 0.51746930
0.39243866 0.15547466 0.46718364
0.26747912 0.15620522 0.52337616
0.39163173 0.50114376 0.45938635
0.47597606 0.15547624 0.46720315
0.35123578 0.50170884 0.51660463
0.72577191 0.32543722 0.26273289
0.60097816 0.33052798 0.72220207
0.51744737 0.33052027 0.72217889
0.64223478 0.32549348 0.26289069
0.51730695 0.36644816 0.26852245
0.64247850 0.28954599 0.71642827
0.72613745 0.37144630 0.71462973
0.60083280 0.28458012 0.26981215
0.72607803 0.28956466 0.71637713
0.60079628 0.36649292 0.26875447
0.51735087 0.28454951 0.26974531
0.64256356 0.37141891 0.71464991
0.72574776 0.40543050 0.28698705
0.60099766 0.25062394 0.69785820
0.51749377 0.40973997 0.69458984
0.64232977 0.24592257 0.28941995
0.51745591 0.25063450 0.69780182
0.64225122 0.40554204 0.28713267
0.72581599 0.24590429 0.28936537
0.60119917 0.40981266 0.69445284
0.51712206 0.44059435 0.31629502
0.64250018 0.21597182 0.66735558
0.72623304 0.44388114 0.66258568
0.60090699 0.21179571 0.32093933
0.72601870 0.21598891 0.66733643
0.60095668 0.44069721 0.31669320
0.51736607 0.21178773 0.32092940
0.64288787 0.44384200 0.66281119
0.72586453 0.46941966 0.35671187
0.60102931 0.18759870 0.62653827
0.51780426 0.47144182 0.62161051
0.64239943 0.18424219 0.36275799
0.51747031 0.18759005 0.62651916
0.64256507 0.47001890 0.35604722
0.72590216 0.18425162 0.36274685
0.60162991 0.47143263 0.62095394
0.51678426 0.49184298 0.40364325
0.64249257 0.16724818 0.57766299
0.72612092 0.49097452 0.57098652
0.60093597 0.16503175 0.41252832
0.72600718 0.16725968 0.57765568
0.60128643 0.49267488 0.40375416
0.51742985 0.16502457 0.41252157
0.64284153 0.49098356 0.57123990
0.72630453 0.50155281 0.45978159
0.60098978 0.15625309 0.52343059
0.51755124 0.50132810 0.51617267
0.64244426 0.15550855 0.46722103
0.51748583 0.15623461 0.52341874
0.64242579 0.50291622 0.45947055
0.72598104 0.15551876 0.46721702
0.60128528 0.50221118 0.51671928
0.97573061 0.32528816 0.26211134
0.85112815 0.33062438 0.72196581
0.76760260 0.33059216 0.72208024
0.89216387 0.32534490 0.26227243
0.76719685 0.36641851 0.26847109
0.89259048 0.28962637 0.71620626
0.97612155 0.37155856 0.71419447
0.85075144 0.28447503 0.26944977
0.97613559 0.28967027 0.71604464
0.85068040 0.36635263 0.26822242
0.76724150 0.28453177 0.26962371
0.89260363 0.37151004 0.71441388
0.97567077 0.40519596 0.28659028
0.85108607 0.25069782 0.69772664
0.76764571 0.40990831 0.69441088
0.89229495 0.24584987 0.28917620
0.76752463 0.25068475 0.69778586
0.89216528 0.40528729 0.28666817
0.97580608 0.24582634 0.28909753
0.85114795 0.40995486 0.69431161
0.76727503 0.44025336 0.31692562
0.89254238 0.21601944 0.66727790
0.97593335 0.44408209 0.66234931
0.85088188 0.21178651 0.32085137
0.97604544 0.21602706 0.66723332
0.85081603 0.44007924 0.31688559
0.76732606 0.21179168 0.32089788
0.89248363 0.44398538 0.66242186
0.97569658 0.46848776 0.35742769
0.85103595 0.18762727 0.62650782
0.76755725 0.47142979 0.62051644
0.89238482 0.18426989 0.36271394
0.76748106 0.18762773 0.62653328
0.89231101 0.46866896 0.35729643
0.97589481 0.18428014 0.36269020
0.85095025 0.47147952 0.62056860
0.76752958 0.49007729 0.40562918
0.89248588 0.16726472 0.57763867
0.97566849 0.49114937 0.57105596
0.85093473 0.16507546 0.41250910
0.97600296 0.16724720 0.57761927
0.85087321 0.48948032 0.40588602
0.76742414 0.16505711 0.41252854
0.89232513 0.49095851 0.57096666
0.97564588 0.50044576 0.46022202
0.85097947 0.15628477 0.52341115
0.76747883 0.50116737 0.51625024
0.89243331 0.15554523 0.46719850
0.76748031 0.15628290 0.52342835
0.89237846 0.50038859 0.46014933
0.97596906 0.15554249 0.46718022
0.85078264 0.50090385 0.51636445
0.46492110 0.72431208 0.41394853
0.59139326 0.75412568 0.41611694
0.50379279 0.77609216 0.50346160
0.42473856 0.74194851 0.61692811
0.52373355 0.72097217 0.55468081
0.38796894 0.73649194 0.52207173
0.27714809 0.73956624 0.40339893
0.40386916 0.76867986 0.38794880
0.31860669 0.78526768 0.47540731
position of ions in cartesian coordinates (Angst):
3.83952616 9.75783060 5.76617338
1.71882648 9.92381280 15.86804802
0.29958080 9.92163480 15.87408834
2.41840504 9.75714750 5.76487714
0.29192570 10.98796080 5.89537212
2.42312577 8.69354280 15.74371810
3.84294129 11.15506590 15.69742482
1.71386146 8.53137270 5.92138096
3.84312013 8.69534250 15.74110230
1.71210349 10.98673680 5.89571400
0.29325714 8.53202280 5.92240924
2.42242027 11.15083260 15.70076354
3.83636127 12.15274380 6.30991922
1.71847407 7.52436120 15.34303408
0.29720624 12.30235080 15.26804070
2.41993283 7.37369610 6.35896624
0.29844775 7.52290470 15.34580586
2.41596384 12.15162120 6.30958328
3.83991189 7.37383530 6.35959830
1.71697127 12.30511830 15.26405210
0.29055975 13.19460150 6.97414872
2.42302547 6.48172650 14.67631990
3.83966743 13.34766240 14.58013480
1.71529388 6.35266920 7.05676994
3.84221114 6.48185190 14.67579916
1.70981206 13.19002080 6.97921664
0.29462836 6.35294340 7.05708740
2.42035851 13.33249500 14.57048604
3.83003472 14.04585630 7.86921212
1.71764379 5.62822920 13.78159596
0.29389600 14.15268930 13.65256970
2.42064853 5.52796650 7.97892678
0.29729005 5.62848390 13.78233120
2.41155030 14.04496350 7.87177776
3.84044365 5.52754740 7.97891050
1.71302591 14.15901960 13.65218492
0.29054139 14.67622680 8.93395888
2.42226965 5.01614280 12.70716194
3.83672065 14.78610570 12.58796946
1.71572364 4.95231090 9.07444648
3.84199014 5.01572070 12.70710738
1.70666638 14.67871680 8.93416920
0.29609563 4.95257520 9.07478638
2.41913672 14.75630940 12.56856568
3.83326353 15.06584040 10.11826596
1.71652281 4.68713580 11.51410766
0.29295998 15.03812940 11.36384084
2.42120834 4.66524990 10.27753562
0.29702094 4.68787410 11.51456372
2.40755343 15.05374560 10.12056826
3.84142642 4.66462050 10.27753716
1.70735794 15.05485500 11.36651582
8.09036919 9.76299210 5.77804964
5.96587103 9.92311530 15.86874520
4.54733850 9.92603970 15.86226268
6.66978527 9.76016460 5.77299580
4.54425096 10.98720180 5.89751338
6.67091271 8.69137620 15.75040148
8.09043821 11.14191240 15.72344422
5.96541016 8.53332060 5.92673400
8.09151193 8.68671060 15.75808388
5.96416423 10.98919290 5.89906636
4.54529544 8.53173810 5.92377500
6.67073030 11.15033010 15.71195582
8.08849358 12.16518780 6.30581754
5.96671610 7.52373420 15.34345318
4.54489951 12.31486890 15.26804642
6.67069341 7.37531190 6.36349208
4.54735193 7.52542080 15.34075290
6.66809683 12.15984000 6.30426786
8.09007781 7.37662860 6.36558406
5.96783691 12.31217280 15.27613164
4.53836726 13.19250270 6.97697308
6.67231028 6.48042900 14.67816020
8.08970449 13.31399760 14.59682378
5.96578229 6.35265570 7.05830444
8.09172477 6.47908560 14.68006342
5.96049427 13.20183660 6.96541956
4.54524597 6.35233860 7.05745106
6.67590357 13.34502180 14.60629038
8.08074787 14.09204070 7.82230482
5.96739831 5.62787730 13.78184368
4.53859676 14.20819410 13.68192034
6.67092920 5.52700590 7.97981404
4.54707143 5.62796340 13.78151984
6.66528282 14.07932400 7.82988668
8.09048921 5.52697140 7.98021884
5.97489514 14.25326490 13.72868464
4.52932717 14.68971750 8.92422938
6.67250153 5.01603000 12.70756454
8.09938973 14.72576850 12.57280772
5.96574744 4.95079890 9.07475404
8.09207310 5.01642900 12.70796670
5.95514267 14.72578860 8.89614088
4.54611331 4.95128580 9.07450764
6.66753124 14.74790610 12.57002758
8.09026549 15.02750310 10.10257578
5.96670267 4.68620970 11.51451114
4.54200169 15.16666740 11.38432460
6.67145722 4.66423980 10.27804008
4.54714504 4.68615660 11.51427552
6.65773941 15.03431280 10.10649970
8.09159302 4.66428720 10.27846930
5.97100826 15.05126520 11.36530186
12.33812247 9.76311660 5.78012358
10.21662872 9.91583940 15.88844554
8.79660529 9.91560810 15.88793558
10.91799126 9.76480440 5.78359518
8.79421815 10.99344480 5.90749390
10.92213450 8.68637970 15.76142194
12.34433665 11.14338900 15.72185406
10.21415760 8.53740360 5.93586730
12.34332651 8.68693980 15.76029686
10.21353676 10.99478760 5.91259834
8.79496479 8.53648530 5.93439682
10.92358052 11.14256730 15.72229802
12.33771192 12.16291500 6.31371510
10.21696022 7.51871820 15.35288040
8.79739409 12.29219910 15.28097648
10.91960609 7.37767710 6.36723890
8.79675047 7.51903500 15.35164004
10.91827074 12.16626120 6.31691874
12.33887183 7.37712870 6.36603814
10.22038589 12.29437980 15.27796248
8.79107502 13.21783050 6.95849044
10.92250306 6.47915460 14.68182276
12.34596168 13.31643420 14.57688496
10.21541883 6.35387130 7.06066526
12.34231790 6.47966730 14.68140146
10.21626356 13.22091630 6.96725040
8.79522319 6.35363190 7.06044680
10.92909379 13.31526000 14.58184618
12.33969701 14.08258980 7.84766114
10.21749827 5.62796100 13.78384194
8.80267242 14.14325460 13.67543122
10.92079031 5.52726570 7.98067578
8.79699527 5.62770150 13.78342152
10.92360619 14.10056700 7.83303884
12.34033672 5.52754860 7.98043070
10.22770847 14.14297890 13.66098668
8.78533242 14.75528940 8.88015150
10.92237369 5.01744540 12.70858578
12.34405564 14.72923560 12.56170344
10.21591149 4.95095250 9.07562304
12.34212206 5.01779040 12.70842496
10.22186931 14.78024640 8.88259152
8.79630745 4.95073710 9.07547454
10.92830601 14.72950680 12.56727780
12.34717701 15.04658430 10.11519498
10.21682626 4.68759270 11.51547298
8.79837108 15.03984300 11.35579874
10.92155242 4.66525650 10.27886266
8.79725911 4.68703830 11.51521228
10.92123843 15.08748660 10.10835210
12.34167768 4.66556280 10.27877444
10.22184976 15.06633540 11.36782416
16.58742037 9.75864480 5.76644948
14.46917855 9.91873140 15.88324782
13.04924420 9.91776480 15.88576528
15.16678579 9.76034700 5.76999346
13.04234645 10.99255530 5.90636398
15.17403816 8.68879110 15.75653772
16.59406635 11.14675680 15.71227834
14.46277448 8.53425090 5.92789494
16.59430503 8.69010810 15.75298208
14.46156680 10.99057890 5.90089324
13.04310550 8.53595310 5.93172162
15.17426171 11.14530120 15.71710536
16.58640309 12.15587880 6.30498616
14.46846319 7.52093460 15.34998608
13.04997707 12.29724930 15.27703936
15.16901415 7.37549610 6.36187640
13.04791871 7.52054250 15.35128892
15.16680976 12.15861870 6.30669974
16.58870336 7.37479020 6.36014566
14.46951515 12.29864580 15.27485542
13.04367551 13.20760080 6.97236364
15.17322046 6.48058320 14.68011380
16.59086695 13.32246270 14.57168482
14.46499196 6.35359530 7.05873014
16.59277248 6.48081180 14.67913304
14.46387251 13.20237720 6.97148298
13.04454302 6.35375040 7.05975336
15.17222171 13.31956140 14.57328092
16.58684186 14.05463280 7.86340918
14.46761115 5.62881810 13.78317204
13.04847325 14.14289370 13.65136168
15.17054194 5.52809670 7.97970668
13.04717802 5.62883190 13.78373216
15.16928717 14.06006880 7.86052146
16.59021177 5.52840420 7.97918440
14.46615425 14.14438560 13.65250920
13.04800286 14.70231870 8.92384196
15.17225996 5.01794160 12.70805074
16.58636433 14.73448110 12.56323112
14.46589041 4.95226380 9.07520020
16.59205032 5.01741600 12.70762394
14.46484457 14.68440960 8.92949244
13.04621038 4.95171330 9.07562788
15.16952721 14.72875530 12.56126652
16.58597996 15.01337280 10.12488444
14.46665099 4.68854310 11.51504530
13.04714011 15.03502110 11.35750528
15.17136627 4.66635690 10.27836700
13.04716527 4.68848700 11.51542370
15.17043382 15.01165770 10.12328526
16.59147402 4.66627470 10.27796484
14.46330488 15.02711550 11.36001790
7.90365870 21.72936240 9.10686766
10.05368542 22.62377040 9.15457268
8.56447743 23.28276480 11.07615520
7.22055552 22.25845530 13.57241842
8.90347035 21.62916510 12.20297782
6.59547198 22.09475820 11.48557806
4.71151753 22.18698720 8.87477646
6.86577572 23.06039580 8.53487360
5.41631373 23.55803040 10.45896082
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 203817
maximum and minimum number of plane-waves per node : 203817 203817
maximum number of plane-waves: 203817
maximum index in each direction:
IXMAX= 27 IYMAX= 48 IZMAX= 35
IXMIN= -27 IYMIN= -48 IZMIN= -35
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 112 to avoid them
WARNING: aliasing errors must be expected set NGY to 196 to avoid them
WARNING: aliasing errors must be expected set NGZ to 144 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 1090616. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 24873. kBytes
fftplans : 128280. kBytes
grid : 259190. kBytes
one-center: 3374. kBytes
wavefun : 644899. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 55 NGY = 97 NGZ = 71
(NGX =168 NGY =300 NGZ =216)
gives a total of 378785 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 958.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1712
Maximum index for augmentation-charges 1825 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.079
Maximum number of real-space cells 3x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1455
total energy-change (2. order) : 0.7794835E+04 (-0.3401258E+05)
number of electron 958.0000000 magnetization
augmentation part 958.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 190316.35411001
-Hartree energ DENC = -227316.44559773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3254.74668387
PAW double counting = 36689.93074198 -36675.73338657
entropy T*S EENTRO = 0.04255561
eigenvalues EBANDS = -6397.29557571
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7794.83506350 eV
energy without entropy = 7794.79250789 energy(sigma->0) = 7794.82087829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1677
total energy-change (2. order) :-0.8307311E+04 (-0.7911100E+04)
number of electron 958.0000000 magnetization
augmentation part 958.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 190316.35411001
-Hartree energ DENC = -227316.44559773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3254.74668387
PAW double counting = 36689.93074198 -36675.73338657
entropy T*S EENTRO = 0.00826040
eigenvalues EBANDS = -14704.57196520
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -512.47562121 eV
energy without entropy = -512.48388161 energy(sigma->0) = -512.47837467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1425
total energy-change (2. order) :-0.1541641E+04 (-0.1516031E+04)
number of electron 958.0000000 magnetization
augmentation part 958.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 190316.35411001
-Hartree energ DENC = -227316.44559773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3254.74668387
PAW double counting = 36689.93074198 -36675.73338657
entropy T*S EENTRO = 0.13175508
eigenvalues EBANDS = -16246.33676452
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2054.11692585 eV
energy without entropy = -2054.24868093 energy(sigma->0) = -2054.16084421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1398
total energy-change (2. order) :-0.6646978E+02 (-0.6491958E+02)
number of electron 958.0000000 magnetization
augmentation part 958.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 190316.35411001
-Hartree energ DENC = -227316.44559773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3254.74668387
PAW double counting = 36689.93074198 -36675.73338657
entropy T*S EENTRO = 0.00106129
eigenvalues EBANDS = -16312.67585410
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2120.58670922 eV
energy without entropy = -2120.58777051 energy(sigma->0) = -2120.58706299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1551
total energy-change (2. order) :-0.2129154E+01 (-0.2092874E+01)
number of electron 957.9999259 magnetization
augmentation part 61.6384306 magnetization
Broyden mixing:
rms(total) = 0.86675E+01 rms(broyden)= 0.86658E+01
rms(prec ) = 0.95784E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 190316.35411001
-Hartree energ DENC = -227316.44559773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3254.74668387
PAW double counting = 36689.93074198 -36675.73338657
entropy T*S EENTRO = -0.01547124
eigenvalues EBANDS = -16314.78847563
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2122.71586328 eV
energy without entropy = -2122.70039204 energy(sigma->0) = -2122.71070620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1353
total energy-change (2. order) :-0.2834382E+03 (-0.2966404E+02)
number of electron 957.9999223 magnetization
augmentation part 80.4107424 magnetization
Broyden mixing:
rms(total) = 0.13308E+03 rms(broyden)= 0.13308E+03
rms(prec ) = 0.13337E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0011
0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 190316.35411001
-Hartree energ DENC = -229080.47152738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3294.30881352
PAW double counting = 56412.11492216 -56465.00085502
entropy T*S EENTRO = -0.04111968
eigenvalues EBANDS = -14806.65397079
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2406.15409516 eV
energy without entropy = -2406.11297548 energy(sigma->0) = -2406.14038860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1401
total energy-change (2. order) :-0.2280487E+02 (-0.3000028E+02)
number of electron 957.9999232 magnetization
augmentation part 79.6092178 magnetization
Broyden mixing:
rms(total) = 0.18626E+03 rms(broyden)= 0.18626E+03
rms(prec ) = 0.18652E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0025
0.0032 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 190316.35411001
-Hartree energ DENC = -229078.56939627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3295.69833743
PAW double counting = 57209.19281384 -57261.77560544
entropy T*S EENTRO = 0.03752723
eigenvalues EBANDS = -14833.13228753
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2428.95896870 eV
energy without entropy = -2428.99649593 energy(sigma->0) = -2428.97147778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1614
total energy-change (2. order) :-0.1648656E+00 (-0.1956041E+01)
number of electron 957.9999229 magnetization
augmentation part 78.6667333 magnetization
Broyden mixing:
rms(total) = 0.20676E+03 rms(broyden)= 0.20676E+03
rms(prec ) = 0.20701E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0022
0.0037 0.0015 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 190316.35411001
-Hartree energ DENC = -229078.30353255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3296.30125651
PAW double counting = 57101.86577199 -57154.40721184
entropy T*S EENTRO = -0.04287400
eigenvalues EBANDS = -14834.12688650
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2429.12383435 eV
energy without entropy = -2429.08096034 energy(sigma->0) = -2429.10954301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1596
total energy-change (2. order) :-0.1083902E+01 (-0.9105056E+00)
number of electron 957.9999229 magnetization
augmentation part 77.1464846 magnetization
Broyden mixing:
rms(total) = 0.24745E+03 rms(broyden)= 0.24744E+03
rms(prec ) = 0.24767E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0021
0.0035 0.0021 0.0013 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 190316.35411001
-Hartree energ DENC = -229078.27465876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3296.54374937
PAW double counting = 57063.84698046 -57116.38691859
entropy T*S EENTRO = -0.14984241
eigenvalues EBANDS = -14835.37668838
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2430.20773626 eV
energy without entropy = -2430.05789385 energy(sigma->0) = -2430.15778879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1389
total energy-change (2. order) : 0.2716508E+00 (-0.2166169E+00)
number of electron 957.9999228 magnetization
augmentation part 76.9234250 magnetization
Broyden mixing:
rms(total) = 0.25410E+03 rms(broyden)= 0.25410E+03
rms(prec ) = 0.25433E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0019
0.0036 0.0023 0.0016 0.0016 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 190316.35411001
-Hartree energ DENC = -229078.24275397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3296.79808685
PAW double counting = 57004.10999775 -57056.65121910
entropy T*S EENTRO = -0.13789860
eigenvalues EBANDS = -14835.40194045
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2429.93608547 eV
energy without entropy = -2429.79818687 energy(sigma->0) = -2429.89011927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1380
total energy-change (2. order) : 0.2472956E+00 (-0.7722180E-02)
number of electron 957.9999229 magnetization
augmentation part 76.9348962 magnetization
Broyden mixing:
rms(total) = 0.25375E+03 rms(broyden)= 0.25375E+03
rms(prec ) = 0.25398E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0049
0.0052 0.0056 0.0056 0.0057 0.0057 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 190316.35411001
-Hartree energ DENC = -229078.25409349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3296.89760600
PAW double counting = 57008.45495746 -57060.99607887
entropy T*S EENTRO = -0.14019379
eigenvalues EBANDS = -14835.24062927
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2429.68878992 eV
energy without entropy = -2429.54859613 energy(sigma->0) = -2429.64205865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1407
total energy-change (2. order) : 0.3999074E-01 (-0.4239657E-03)
number of electron 957.9999229 magnetization
augmentation part 76.9359476 magnetization
Broyden mixing:
rms(total) = 0.25371E+03 rms(broyden)= 0.25371E+03
rms(prec ) = 0.25394E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0068
0.0080 0.0080 0.0081 0.0081 0.0070 0.0070 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 190316.35411001
-Hartree energ DENC = -229078.26847730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3296.91690585
PAW double counting = 57008.30306289 -57060.84400159
entropy T*S EENTRO = -0.14036518
eigenvalues EBANDS = -14835.20556588
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2429.64879918 eV
energy without entropy = -2429.50843400 energy(sigma->0) = -2429.60201079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) : 0.2243400E+00 (-0.1731969E-04)
number of electron 957.9999229 magnetization
augmentation part 76.9299543 magnetization
Broyden mixing:
rms(total) = 0.25393E+03 rms(broyden)= 0.25393E+03
rms(prec ) = 0.25415E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0353
0.0533 0.0564 0.0564 0.0462 0.0462 0.0134 0.0094 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 190316.35411001
-Hartree energ DENC = -229077.92926273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3296.91618679
PAW double counting = 57017.15961991 -57069.70082812
entropy T*S EENTRO = -0.14077137
eigenvalues EBANDS = -14835.31904568
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2429.42445916 eV
energy without entropy = -2429.28368779 energy(sigma->0) = -2429.37753537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1353
total energy-change (2. order) : 0.3983039E+01 ( 0.3835032E-03)
number of electron 957.9999229 magnetization
augmentation part 77.2734653 magnetization
Broyden mixing:
rms(total) = 0.24479E+03 rms(broyden)= 0.24479E+03
rms(prec ) = 0.24502E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0489
0.0941 0.0941 0.0690 0.0690 0.0448 0.0448 0.0134 0.0094 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 190316.35411001
-Hartree energ DENC = -229071.55816357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3296.87444159
PAW double counting = 56894.01689664 -56946.67947526
entropy T*S EENTRO = -0.15477435
eigenvalues EBANDS = -14837.52998743
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2425.44142034 eV
energy without entropy = -2425.28664600 energy(sigma->0) = -2425.38982889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1371
total energy-change (2. order) :-0.5863672E+01 (-0.2702593E-02)
number of electron 957.9999228 magnetization
augmentation part 76.9659492 magnetization
Broyden mixing:
rms(total) = 0.25272E+03 rms(broyden)= 0.25272E+03
rms(prec ) = 0.25295E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0746
0.1404 0.1404 0.1343 0.1343 0.0814 0.0453 0.0453 0.0134 0.0094 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 190316.35411001
-Hartree energ DENC = -229080.23571859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3296.87282805
PAW double counting = 56829.88074578 -56882.46365369
entropy T*S EENTRO = -0.13055779
eigenvalues EBANDS = -14834.81837849
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2431.30509270 eV
energy without entropy = -2431.17453491 energy(sigma->0) = -2431.26157344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1452
total energy-change (2. order) : 0.6945277E+01 (-0.8540784E-02)
number of electron 957.9999230 magnetization
augmentation part 77.3625985 magnetization
Broyden mixing:
rms(total) = 0.24333E+03 rms(broyden)= 0.24333E+03
rms(prec ) = 0.24356E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0927
0.1977 0.1977 0.1540 0.1540 0.1158 0.0852 0.0454 0.0454 0.0134 0.0094
0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 190316.35411001
-Hartree energ DENC = -229070.12884863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3296.83920969
PAW double counting = 56779.74672808 -56832.47515889
entropy T*S EENTRO = -0.14710139
eigenvalues EBANDS = -14837.78428614
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2424.35981524 eV
energy without entropy = -2424.21271385 energy(sigma->0) = -2424.31078145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1389
total energy-change (2. order) :-0.3629875E+01 (-0.8601678E-02)
number of electron 957.9999229 magnetization
augmentation part 77.1647827 magnetization
Broyden mixing:
rms(total) = 0.24706E+03 rms(broyden)= 0.24706E+03
rms(prec ) = 0.24729E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2409
0.7237 0.7237 0.3593 0.3593 0.2619 0.2619 0.0863 0.0455 0.0455 0.0134
0.0094 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 190316.35411001
-Hartree energ DENC = -229075.03622278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3296.81113791
PAW double counting = 56696.22271321 -56748.91370823
entropy T*S EENTRO = -0.15290689
eigenvalues EBANDS = -14836.51034559
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2427.98969033 eV
energy without entropy = -2427.83678343 energy(sigma->0) = -2427.93872136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1353
total energy-change (2. order) : 0.1912196E+01 (-0.3714066E-03)
number of electron 957.9999230 magnetization
augmentation part 77.2793213 magnetization
Broyden mixing:
rms(total) = 0.24471E+03 rms(broyden)= 0.24471E+03
rms(prec ) = 0.24494E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3196
1.0165 1.0165 0.4667 0.4667 0.3449 0.3449 0.2978 0.0863 0.0455 0.0455
0.0134 0.0094 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 190316.35411001
-Hartree energ DENC = -229072.68679762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3296.80956068
PAW double counting = 56655.53440740 -56708.28062512
entropy T*S EENTRO = -0.15479569
eigenvalues EBANDS = -14836.88888602
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2426.07749433 eV
energy without entropy = -2425.92269864 energy(sigma->0) = -2426.02589576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1335
total energy-change (2. order) :-0.5178588E+00 (-0.5264253E-04)
number of electron 957.9999229 magnetization
augmentation part 77.2560821 magnetization
Broyden mixing:
rms(total) = 0.24515E+03 rms(broyden)= 0.24515E+03
rms(prec ) = 0.24538E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3969
1.3716 1.3716 0.5893 0.5893 0.4000 0.4000 0.3165 0.3165 0.0863 0.0455
0.0455 0.0134 0.0094 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 190316.35411001
-Hartree energ DENC = -229073.05960202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3296.79758544
PAW double counting = 56625.15634763 -56677.90612671
entropy T*S EENTRO = -0.15332656
eigenvalues EBANDS = -14837.01987298
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2426.59535316 eV
energy without entropy = -2426.44202660 energy(sigma->0) = -2426.54424431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1695
total energy-change (2. order) : 0.7234950E+00 (-0.2478582E-03)
number of electron 957.9999231 magnetization
augmentation part 77.2720306 magnetization
Broyden mixing:
rms(total) = 0.24488E+03 rms(broyden)= 0.24488E+03
rms(prec ) = 0.24511E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4654
1.7192 1.7192 0.7087 0.7087 0.4539 0.4539 0.3522 0.3522 0.3113 0.0863
0.0455 0.0455 0.0134 0.0094 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 190316.35411001
-Hartree energ DENC = -229073.51414345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3296.79333726
PAW double counting = 56542.45045755 -56595.23471330
entropy T*S EENTRO = -0.16237406
eigenvalues EBANDS = -14835.79406418
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2425.87185815 eV
energy without entropy = -2425.70948409 energy(sigma->0) = -2425.81773346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------