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 23:27:41
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 0.324 0.262- 4 1.42 57 1.42 63 1.42
2 0.101 0.330 0.722- 3 1.42 6 1.42 12 1.42
3 0.017 0.329 0.722- 2 1.42 163 1.42 165 1.42
4 0.142 0.324 0.262- 1 1.42 8 1.42 10 1.42
5 0.017 0.365 0.268- 10 1.42 157 1.42 169 1.42
6 0.142 0.289 0.716- 9 1.42 14 1.42 2 1.42
7 0.226 0.371 0.714- 12 1.42 67 1.42 55 1.43
8 0.101 0.283 0.269- 11 1.42 4 1.42 16 1.42
9 0.226 0.289 0.716- 6 1.42 69 1.42 55 1.42
10 0.101 0.365 0.268- 5 1.42 18 1.42 4 1.42
11 0.017 0.283 0.269- 8 1.42 157 1.42 175 1.42
12 0.142 0.370 0.714- 7 1.42 20 1.42 2 1.42
13 0.226 0.404 0.287- 18 1.42 73 1.42 57 1.42
14 0.101 0.250 0.698- 17 1.42 6 1.42 22 1.42
15 0.017 0.409 0.694- 20 1.42 179 1.42 163 1.42
16 0.142 0.245 0.289- 19 1.42 24 1.42 8 1.42
17 0.017 0.250 0.698- 14 1.42 165 1.42 181 1.42
18 0.142 0.404 0.287- 13 1.42 10 1.42 26 1.42
19 0.226 0.245 0.289- 16 1.42 79 1.42 63 1.42
20 0.101 0.409 0.694- 15 1.42 12 1.42 28 1.42
21 0.017 0.439 0.317- 26 1.42 169 1.42 185 1.42
22 0.142 0.215 0.667- 25 1.42 30 1.42 14 1.42
23 0.226 0.443 0.663- 28 1.42 83 1.43 67 1.43
24 0.101 0.211 0.321- 27 1.42 16 1.42 32 1.42
25 0.226 0.215 0.667- 22 1.42 85 1.42 69 1.42
26 0.101 0.439 0.317- 21 1.42 34 1.42 18 1.42
27 0.017 0.211 0.321- 24 1.42 191 1.42 175 1.42
28 0.142 0.443 0.663- 23 1.42 36 1.42 20 1.42
29 0.225 0.467 0.358- 34 1.42 89 1.42 73 1.42
30 0.101 0.186 0.627- 33 1.42 38 1.42 22 1.42
31 0.017 0.470 0.621- 36 1.42 195 1.42 179 1.42
32 0.142 0.183 0.363- 35 1.42 24 1.42 40 1.42
33 0.017 0.186 0.627- 30 1.42 197 1.42 181 1.42
34 0.142 0.467 0.358- 29 1.42 26 1.42 42 1.42
35 0.226 0.183 0.363- 32 1.42 79 1.42 95 1.42
36 0.101 0.471 0.621- 31 1.42 28 1.42 44 1.42
37 0.017 0.488 0.406- 42 1.42 185 1.42 201 1.42
38 0.142 0.166 0.578- 41 1.42 30 1.42 46 1.42
39 0.226 0.491 0.572- 44 1.42 83 1.42 99 1.44
40 0.101 0.164 0.413- 43 1.42 48 1.42 32 1.42
41 0.226 0.166 0.578- 38 1.42 85 1.42 101 1.42
42 0.100 0.488 0.406- 37 1.42 34 1.42 50 1.43
43 0.017 0.164 0.413- 40 1.42 207 1.42 191 1.42
44 0.142 0.490 0.571- 39 1.42 36 1.42 52 1.43
45 0.225 0.500 0.460- 50 1.42 89 1.43 99 1.45
46 0.101 0.155 0.524- 49 1.42 48 1.42 38 1.42
47 0.017 0.500 0.517- 52 1.42 195 1.42 201 1.43
48 0.142 0.154 0.467- 51 1.42 46 1.42 40 1.42
49 0.017 0.155 0.524- 46 1.42 207 1.42 197 1.42
50 0.142 0.500 0.460- 45 1.42 42 1.43 52 1.43
51 0.226 0.154 0.467- 48 1.42 95 1.42 101 1.42
52 0.100 0.500 0.517- 47 1.42 44 1.43 50 1.43
53 0.476 0.324 0.263- 56 1.42 115 1.42 109 1.42
54 0.351 0.330 0.722- 55 1.42 64 1.42 58 1.42
55 0.267 0.330 0.722- 54 1.42 9 1.42 7 1.43
56 0.392 0.324 0.262- 53 1.42 62 1.42 60 1.42
57 0.267 0.365 0.268- 62 1.42 1 1.42 13 1.42
58 0.392 0.288 0.716- 61 1.42 66 1.42 54 1.42
59 0.476 0.370 0.715- 64 1.42 119 1.42 107 1.42
60 0.351 0.283 0.269- 63 1.42 56 1.42 68 1.42
61 0.476 0.288 0.717- 58 1.42 107 1.42 121 1.42
62 0.351 0.365 0.268- 57 1.42 56 1.42 70 1.42
63 0.267 0.283 0.269- 60 1.42 1 1.42 19 1.42
64 0.392 0.370 0.715- 59 1.42 54 1.42 72 1.43
65 0.476 0.404 0.287- 70 1.42 125 1.42 109 1.42
66 0.351 0.250 0.698- 69 1.42 58 1.42 74 1.42
67 0.267 0.409 0.694- 72 1.42 7 1.42 23 1.43
68 0.392 0.245 0.289- 71 1.42 76 1.42 60 1.42
69 0.267 0.250 0.698- 66 1.42 9 1.42 25 1.42
70 0.392 0.404 0.287- 65 1.42 78 1.42 62 1.42
71 0.476 0.245 0.289- 68 1.42 131 1.42 115 1.42
72 0.351 0.409 0.695- 80 1.42 67 1.42 64 1.43
73 0.267 0.439 0.317- 13 1.42 78 1.42 29 1.42
74 0.392 0.215 0.667- 77 1.42 82 1.42 66 1.42
75 0.476 0.443 0.664- 80 1.42 119 1.42 135 1.43
76 0.351 0.211 0.321- 79 1.42 68 1.42 84 1.42
77 0.476 0.215 0.668- 74 1.42 137 1.42 121 1.42
78 0.351 0.439 0.317- 86 1.42 73 1.42 70 1.42
79 0.267 0.211 0.321- 76 1.42 35 1.42 19 1.42
80 0.393 0.443 0.664- 75 1.42 72 1.42 88 1.44
81 0.475 0.468 0.356- 86 1.42 125 1.42 141 1.43
82 0.351 0.186 0.627- 85 1.42 90 1.42 74 1.42
83 0.267 0.472 0.622- 39 1.42 23 1.43 88 1.43
84 0.392 0.183 0.363- 87 1.42 76 1.42 92 1.42
85 0.267 0.186 0.627- 82 1.42 25 1.42 41 1.42
86 0.392 0.468 0.356- 81 1.42 78 1.42 94 1.43
87 0.476 0.183 0.363- 84 1.42 131 1.42 147 1.42
88 0.351 0.473 0.624- 83 1.43 96 1.43 80 1.44
89 0.267 0.488 0.406- 29 1.42 94 1.42 45 1.43
90 0.392 0.166 0.578- 93 1.42 82 1.42 98 1.42
91 0.476 0.490 0.572- 96 1.43 135 1.43 151 1.43
92 0.351 0.164 0.413- 95 1.42 100 1.42 84 1.42
93 0.476 0.166 0.578- 90 1.42 137 1.42 153 1.42
94 0.350 0.489 0.405- 89 1.42 102 1.43 86 1.43
95 0.267 0.164 0.413- 92 1.42 51 1.42 35 1.42
96 0.392 0.490 0.572- 104 1.42 91 1.43 88 1.43
97 0.476 0.499 0.460- 102 1.43 141 1.43 151 1.44
98 0.351 0.155 0.524- 101 1.42 100 1.42 90 1.42
99 0.267 0.503 0.517- 104 1.43 39 1.44 45 1.45
100 0.392 0.154 0.467- 103 1.42 98 1.42 92 1.42
101 0.267 0.155 0.524- 98 1.42 51 1.42 41 1.42
102 0.392 0.499 0.460- 97 1.43 94 1.43 104 1.43
103 0.476 0.154 0.467- 100 1.42 147 1.42 153 1.42
104 0.351 0.500 0.517- 96 1.42 99 1.43 102 1.43
105 0.726 0.324 0.263- 108 1.42 161 1.42 167 1.42
106 0.601 0.329 0.722- 107 1.42 110 1.42 116 1.43
107 0.517 0.329 0.722- 106 1.42 61 1.42 59 1.42
108 0.642 0.324 0.263- 105 1.42 112 1.42 114 1.42
109 0.517 0.365 0.268- 114 1.42 53 1.42 65 1.42
110 0.642 0.288 0.717- 113 1.42 106 1.42 118 1.42
111 0.726 0.370 0.715- 116 1.42 159 1.42 171 1.42
112 0.601 0.283 0.270- 115 1.42 108 1.42 120 1.42
113 0.726 0.288 0.717- 110 1.42 173 1.42 159 1.42
114 0.601 0.365 0.269- 109 1.42 108 1.42 122 1.43
115 0.517 0.283 0.270- 112 1.42 53 1.42 71 1.42
116 0.642 0.370 0.715- 111 1.42 124 1.42 106 1.43
117 0.726 0.404 0.287- 122 1.42 177 1.42 161 1.43
118 0.601 0.249 0.698- 121 1.42 110 1.42 126 1.42
119 0.517 0.409 0.695- 75 1.42 59 1.42 124 1.42
120 0.642 0.245 0.290- 123 1.42 128 1.42 112 1.42
121 0.517 0.249 0.698- 118 1.42 61 1.42 77 1.42
122 0.642 0.404 0.287- 117 1.42 130 1.42 114 1.43
123 0.726 0.245 0.289- 120 1.42 183 1.42 167 1.42
124 0.601 0.409 0.695- 116 1.42 119 1.42 132 1.42
125 0.517 0.439 0.316- 81 1.42 65 1.42 130 1.42
126 0.642 0.215 0.668- 129 1.42 134 1.42 118 1.42
127 0.726 0.443 0.663- 132 1.42 171 1.42 187 1.43
128 0.601 0.211 0.321- 131 1.42 120 1.42 136 1.42
129 0.726 0.215 0.668- 126 1.42 189 1.42 173 1.42
130 0.601 0.439 0.317- 138 1.42 125 1.42 122 1.42
131 0.517 0.211 0.321- 128 1.42 87 1.42 71 1.42
132 0.643 0.443 0.663- 127 1.42 140 1.42 124 1.42
133 0.726 0.468 0.357- 138 1.42 177 1.42 193 1.43
134 0.601 0.186 0.627- 137 1.42 142 1.42 126 1.42
135 0.518 0.470 0.622- 140 1.42 75 1.43 91 1.43
136 0.642 0.183 0.363- 139 1.42 128 1.42 144 1.42
137 0.517 0.186 0.627- 134 1.42 77 1.42 93 1.42
138 0.642 0.468 0.357- 133 1.42 130 1.42 146 1.43
139 0.726 0.183 0.363- 136 1.42 183 1.42 199 1.42
140 0.601 0.470 0.621- 132 1.42 135 1.42 148 1.42
141 0.517 0.490 0.404- 97 1.43 81 1.43 146 1.43
142 0.642 0.166 0.578- 145 1.42 134 1.42 150 1.42
143 0.726 0.490 0.571- 148 1.42 187 1.42 203 1.43
144 0.601 0.164 0.413- 147 1.42 152 1.42 136 1.42
145 0.726 0.166 0.578- 142 1.42 189 1.42 205 1.42
146 0.601 0.490 0.405- 138 1.43 141 1.43 154 1.44
147 0.517 0.164 0.413- 144 1.42 103 1.42 87 1.42
148 0.643 0.490 0.571- 143 1.42 140 1.42 156 1.43
149 0.726 0.500 0.460- 193 1.42 154 1.42 203 1.43
150 0.601 0.155 0.524- 153 1.42 152 1.42 142 1.42
151 0.517 0.500 0.516- 156 1.42 91 1.43 97 1.44
152 0.642 0.154 0.467- 155 1.42 150 1.42 144 1.42
153 0.517 0.155 0.524- 150 1.42 103 1.42 93 1.42
154 0.642 0.501 0.460- 149 1.42 156 1.44 146 1.44
155 0.726 0.154 0.467- 152 1.42 199 1.42 205 1.42
156 0.601 0.500 0.517- 151 1.42 148 1.43 154 1.44
157 0.976 0.324 0.262- 160 1.42 5 1.42 11 1.42
158 0.851 0.329 0.722- 159 1.42 162 1.42 168 1.42
159 0.767 0.329 0.722- 158 1.42 111 1.42 113 1.42
160 0.892 0.324 0.262- 157 1.42 164 1.42 166 1.42
161 0.767 0.365 0.268- 166 1.42 105 1.42 117 1.43
162 0.892 0.288 0.717- 165 1.42 158 1.42 170 1.42
163 0.976 0.370 0.715- 168 1.42 3 1.42 15 1.42
164 0.851 0.283 0.270- 167 1.42 160 1.42 172 1.42
165 0.976 0.288 0.716- 162 1.42 17 1.42 3 1.42
166 0.851 0.365 0.268- 161 1.42 174 1.42 160 1.42
167 0.767 0.283 0.270- 164 1.42 105 1.42 123 1.42
168 0.892 0.370 0.715- 163 1.42 176 1.42 158 1.42
169 0.976 0.404 0.287- 174 1.42 21 1.42 5 1.42
170 0.851 0.249 0.698- 173 1.42 162 1.42 178 1.42
171 0.767 0.409 0.695- 176 1.42 127 1.42 111 1.42
172 0.892 0.245 0.289- 175 1.42 180 1.42 164 1.42
173 0.767 0.249 0.698- 170 1.42 113 1.42 129 1.42
174 0.892 0.404 0.287- 169 1.42 182 1.42 166 1.42
175 0.976 0.245 0.289- 172 1.42 11 1.42 27 1.42
176 0.851 0.409 0.695- 171 1.42 168 1.42 184 1.42
177 0.767 0.439 0.317- 182 1.42 117 1.42 133 1.42
178 0.892 0.215 0.668- 181 1.42 170 1.42 186 1.42
179 0.976 0.443 0.663- 184 1.42 15 1.42 31 1.42
180 0.851 0.211 0.321- 183 1.42 172 1.42 188 1.42
181 0.976 0.215 0.667- 178 1.42 33 1.42 17 1.42
182 0.851 0.439 0.317- 177 1.42 190 1.42 174 1.42
183 0.767 0.211 0.321- 180 1.42 139 1.42 123 1.42
184 0.892 0.443 0.663- 179 1.42 192 1.42 176 1.42
185 0.976 0.467 0.358- 190 1.42 21 1.42 37 1.42
186 0.851 0.186 0.627- 189 1.42 194 1.42 178 1.42
187 0.767 0.470 0.621- 192 1.42 143 1.42 127 1.43
188 0.892 0.183 0.363- 191 1.42 180 1.42 196 1.42
189 0.767 0.186 0.627- 186 1.42 129 1.42 145 1.42
190 0.892 0.467 0.357- 185 1.42 182 1.42 198 1.42
191 0.976 0.183 0.363- 188 1.42 27 1.42 43 1.42
192 0.851 0.470 0.621- 187 1.42 184 1.42 200 1.42
193 0.767 0.488 0.406- 198 1.42 149 1.42 133 1.43
194 0.892 0.166 0.578- 197 1.42 186 1.42 202 1.42
195 0.976 0.490 0.571- 200 1.42 31 1.42 47 1.42
196 0.851 0.164 0.413- 199 1.42 204 1.42 188 1.42
197 0.976 0.166 0.578- 194 1.42 33 1.42 49 1.42
198 0.851 0.488 0.406- 193 1.42 190 1.42 206 1.42
199 0.767 0.164 0.413- 196 1.42 155 1.42 139 1.42
200 0.892 0.490 0.571- 195 1.42 192 1.42 208 1.42
201 0.976 0.499 0.460- 206 1.42 37 1.42 47 1.43
202 0.851 0.155 0.524- 205 1.42 204 1.42 194 1.42
203 0.767 0.500 0.517- 208 1.42 149 1.43 143 1.43
204 0.892 0.154 0.467- 207 1.42 202 1.42 196 1.42
205 0.767 0.155 0.524- 202 1.42 155 1.42 145 1.42
206 0.892 0.499 0.460- 201 1.42 208 1.42 198 1.42
207 0.976 0.154 0.467- 204 1.42 43 1.42 49 1.42
208 0.851 0.499 0.517- 203 1.42 206 1.42 200 1.42
209 0.461 0.749 0.412- 216 1.87 210 2.36 214 2.66 211 2.70 215 3.00
210 0.586 0.783 0.416- 209 2.36 211 2.52
211 0.497 0.809 0.499- 213 2.08 214 2.34 210 2.52 209 2.70 212 2.86 216 2.92
212 0.432 0.773 0.609- 214 2.20 213 2.29 211 2.86
213 0.526 0.750 0.542- 211 2.08 212 2.29 214 2.47
214 0.386 0.764 0.517- 217 2.18 212 2.20 211 2.34 213 2.47 209 2.66
215 0.288 0.767 0.400- 217 2.25 216 2.37 209 3.00
216 0.412 0.801 0.384- 209 1.87 215 2.37 217 2.45 211 2.92
217 0.324 0.817 0.470- 214 2.18 215 2.25 216 2.45
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)
0.225793530 0.324090500 0.262165960
0.100970230 0.329530040 0.721793970
0.017468950 0.329476640 0.721997850
0.142211660 0.324072260 0.262121880
0.017142260 0.365095580 0.267990470
0.142408630 0.288523200 0.716084400
0.225926810 0.370530370 0.714156710
0.100766440 0.283211440 0.269301540
0.225941770 0.288567500 0.715995810
0.100686000 0.365065400 0.268003160
0.017205920 0.283226950 0.269335740
0.142370790 0.370425060 0.714269890
0.225645010 0.403950340 0.286749120
0.100957950 0.249574040 0.697749650
0.017360160 0.408836480 0.694481090
0.142279780 0.244641310 0.289233370
0.017423110 0.249537380 0.697843650
0.142094720 0.403922680 0.286739030
0.225812300 0.244646030 0.289255590
0.100884050 0.408905470 0.694346830
0.017075190 0.438654810 0.317015210
0.142405970 0.214855470 0.667384230
0.225780310 0.443448000 0.663041580
0.100829360 0.210615420 0.320973240
0.225904220 0.214857290 0.667368240
0.100573970 0.438541360 0.317188690
0.017266740 0.210621510 0.320984710
0.142278480 0.443069170 0.662713920
0.225359520 0.467017160 0.357744270
0.100925220 0.186432480 0.626674040
0.017213860 0.470418380 0.620909660
0.142309180 0.183136730 0.362902780
0.017376350 0.186438840 0.626700120
0.141896070 0.466993550 0.357832670
0.225832930 0.183127180 0.362902580
0.100708150 0.470575270 0.620896360
0.017065410 0.487826160 0.406294990
0.142378280 0.166050380 0.577817050
0.225645900 0.491024380 0.572155250
0.100844480 0.163953140 0.412694140
0.225898250 0.166038720 0.577815750
0.100426740 0.487889330 0.406301520
0.017329020 0.163960010 0.412706310
0.142223270 0.490278520 0.571493540
0.225492960 0.500266020 0.460236500
0.100879340 0.155098820 0.523588520
0.017169630 0.499722080 0.516754410
0.142334820 0.154379580 0.467379230
0.017369830 0.155117350 0.523605820
0.141712200 0.499960180 0.460314300
0.225874440 0.154362520 0.467380240
0.100455020 0.500138740 0.516845020
0.475830860 0.324220090 0.262568590
0.350842290 0.329511120 0.721817650
0.267370720 0.329584230 0.721597250
0.392272090 0.324149690 0.262397590
0.267245990 0.365078870 0.268066430
0.392311630 0.288467950 0.716311440
0.475816310 0.370200560 0.715038240
0.350834710 0.283261700 0.269483970
0.475871180 0.288351450 0.716570940
0.350778070 0.365128840 0.268118340
0.267295300 0.283221580 0.269383300
0.392296910 0.370410640 0.714648960
0.475740630 0.404262580 0.286608270
0.350881170 0.249556460 0.697764980
0.267258600 0.409147380 0.694482540
0.392313440 0.244683840 0.289388130
0.267374130 0.249599100 0.697674060
0.392189110 0.404130750 0.286557170
0.475819340 0.244716730 0.289459360
0.350922500 0.409079930 0.694755960
0.266979040 0.438605590 0.317111640
0.392376080 0.214819720 0.667449290
0.475780400 0.442606150 0.663607270
0.350850300 0.210617450 0.321026860
0.475882580 0.214784860 0.667515580
0.350606050 0.438840160 0.316718150
0.267294260 0.210608730 0.320997740
0.392522800 0.443381170 0.663931950
0.475393030 0.468174020 0.356144880
0.350913420 0.186420280 0.626685050
0.266979670 0.471803370 0.621908350
0.392323110 0.183115240 0.362934730
0.267365960 0.186424090 0.626674410
0.392060860 0.467857500 0.356403230
0.475834920 0.183116070 0.362949940
0.351229720 0.472929400 0.623500890
0.266572020 0.488168790 0.405961680
0.392391150 0.166043630 0.577833310
0.476204130 0.489517870 0.571637630
0.350845460 0.163917270 0.412706110
0.475901640 0.166052290 0.577848020
0.350361120 0.489072290 0.405002920
0.267330560 0.163928630 0.412697320
0.392151240 0.490070050 0.571541800
0.475802980 0.499311590 0.459700470
0.350886780 0.155072400 0.523604420
0.267128570 0.502936840 0.517451950
0.392347470 0.154354300 0.467398140
0.267376380 0.155071540 0.523596850
0.391719770 0.499480770 0.459833240
0.475881840 0.154354870 0.467414060
0.351056790 0.500053140 0.516802850
0.725731120 0.324220250 0.262638320
0.600873650 0.329329960 0.722480690
0.517337720 0.329323900 0.722466310
0.642193610 0.324265110 0.262756590
0.517243310 0.365235790 0.268403310
0.642364600 0.288345240 0.716680720
0.725987580 0.370239380 0.714981630
0.600779240 0.283362710 0.269794000
0.725950840 0.288358830 0.716641850
0.600748750 0.365267240 0.268577020
0.517279050 0.283340930 0.269743840
0.642422360 0.370219010 0.714996920
0.725704850 0.404202440 0.286878930
0.600892770 0.249431370 0.698082220
0.517369080 0.408580650 0.694918040
0.642264640 0.244741500 0.289515150
0.517348570 0.249438400 0.698042970
0.642197360 0.404288550 0.286988450
0.725766290 0.244726850 0.289474360
0.601034290 0.408637400 0.694817390
0.517099100 0.439239010 0.316481720
0.642383770 0.214788270 0.667571660
0.726057330 0.442672410 0.662932510
0.600834240 0.210647900 0.321108760
0.725909280 0.214802000 0.667557630
0.600859190 0.439314740 0.316781450
0.517292790 0.210642880 0.321101760
0.642662880 0.442641810 0.663101340
0.725786580 0.467931240 0.357014140
0.600918830 0.186420600 0.626754220
0.517598940 0.470182520 0.621686330
0.642314530 0.183121380 0.362964970
0.517363720 0.186413520 0.626741540
0.642428850 0.468382470 0.356514410
0.725827890 0.183128170 0.362955980
0.601353710 0.470178630 0.621196710
0.516836510 0.489808950 0.404459500
0.642384610 0.166077190 0.577869250
0.725969610 0.489609270 0.571263260
0.600853100 0.163922470 0.412737360
0.725904830 0.166087970 0.577862640
0.601099340 0.490430380 0.404544110
0.517339000 0.163917420 0.412732510
0.642625940 0.489615580 0.571451570
0.726108370 0.499783820 0.460134430
0.600893580 0.155105520 0.523638260
0.517407640 0.499770020 0.516480020
0.642351000 0.154380030 0.467426240
0.517381040 0.155091420 0.523630580
0.642315540 0.500807540 0.459898620
0.725886300 0.154386450 0.467423850
0.601093980 0.500432320 0.516890910
0.975700500 0.324108670 0.262173560
0.850986060 0.329403820 0.722305350
0.767453460 0.329380800 0.722389370
0.892140660 0.324151660 0.262294160
0.767161090 0.365210880 0.268365560
0.892447940 0.288406670 0.716516460
0.975974980 0.370323020 0.714658890
0.850718280 0.283281730 0.269521510
0.975992740 0.288438260 0.716397280
0.850662280 0.365159930 0.268178120
0.767198170 0.283325700 0.269652280
0.892451350 0.370288380 0.714821780
0.975647580 0.404026830 0.286580150
0.850957430 0.249488390 0.697983520
0.767481790 0.408710620 0.694786670
0.892239860 0.244685410 0.289331550
0.767399010 0.249479140 0.698027890
0.892131340 0.404095790 0.286638750
0.975758460 0.244668150 0.289272650
0.850995930 0.408744630 0.694712900
0.767212930 0.438978050 0.316956550
0.892416560 0.214826070 0.667512510
0.975833270 0.442820240 0.662755000
0.850814820 0.210637960 0.321040200
0.975928190 0.214832680 0.667480760
0.850753200 0.438848370 0.316926480
0.767260760 0.210642250 0.321076010
0.892360450 0.442749150 0.662809790
0.975660860 0.467233130 0.357547470
0.850923440 0.186445880 0.626728810
0.767414970 0.470178570 0.620871020
0.892303820 0.183139070 0.362929700
0.767372180 0.186444040 0.626749740
0.892237010 0.467368130 0.357450770
0.975820710 0.183147340 0.362912170
0.850844900 0.470214740 0.620909920
0.767396180 0.488477940 0.405952280
0.892380060 0.166094530 0.577847830
0.975632010 0.489735320 0.571313050
0.850852110 0.163952730 0.412720060
0.975900780 0.166082450 0.577832700
0.850788280 0.488030310 0.406144000
0.767333130 0.163939090 0.412736860
0.892240570 0.489594580 0.571246270
0.975613940 0.498950250 0.460462470
0.850885280 0.155133180 0.523621780
0.767354170 0.499648640 0.516540350
0.892342310 0.154408510 0.467408350
0.767377090 0.155130490 0.523635610
0.892280040 0.498907410 0.460407800
0.975876730 0.154405910 0.467394550
0.850717070 0.499448850 0.516625360
0.461463350 0.749205650 0.412414770
0.586399160 0.783461090 0.415669140
0.496520020 0.809241500 0.499430810
0.432050340 0.773352020 0.609079740
0.525749180 0.749666810 0.541780660
0.386496180 0.763813010 0.516555600
0.288480810 0.766607170 0.399638330
0.412374260 0.801078020 0.384277380
0.324451340 0.817277040 0.469537090
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)
0.22579353 0.32409050 0.26216596
0.10097023 0.32953004 0.72179397
0.01746895 0.32947664 0.72199785
0.14221166 0.32407226 0.26212188
0.01714226 0.36509558 0.26799047
0.14240863 0.28852320 0.71608440
0.22592681 0.37053037 0.71415671
0.10076644 0.28321144 0.26930154
0.22594177 0.28856750 0.71599581
0.10068600 0.36506540 0.26800316
0.01720592 0.28322695 0.26933574
0.14237079 0.37042506 0.71426989
0.22564501 0.40395034 0.28674912
0.10095795 0.24957404 0.69774965
0.01736016 0.40883648 0.69448109
0.14227978 0.24464131 0.28923337
0.01742311 0.24953738 0.69784365
0.14209472 0.40392268 0.28673903
0.22581230 0.24464603 0.28925559
0.10088405 0.40890547 0.69434683
0.01707519 0.43865481 0.31701521
0.14240597 0.21485547 0.66738423
0.22578031 0.44344800 0.66304158
0.10082936 0.21061542 0.32097324
0.22590422 0.21485729 0.66736824
0.10057397 0.43854136 0.31718869
0.01726674 0.21062151 0.32098471
0.14227848 0.44306917 0.66271392
0.22535952 0.46701716 0.35774427
0.10092522 0.18643248 0.62667404
0.01721386 0.47041838 0.62090966
0.14230918 0.18313673 0.36290278
0.01737635 0.18643884 0.62670012
0.14189607 0.46699355 0.35783267
0.22583293 0.18312718 0.36290258
0.10070815 0.47057527 0.62089636
0.01706541 0.48782616 0.40629499
0.14237828 0.16605038 0.57781705
0.22564590 0.49102438 0.57215525
0.10084448 0.16395314 0.41269414
0.22589825 0.16603872 0.57781575
0.10042674 0.48788933 0.40630152
0.01732902 0.16396001 0.41270631
0.14222327 0.49027852 0.57149354
0.22549296 0.50026602 0.46023650
0.10087934 0.15509882 0.52358852
0.01716963 0.49972208 0.51675441
0.14233482 0.15437958 0.46737923
0.01736983 0.15511735 0.52360582
0.14171220 0.49996018 0.46031430
0.22587444 0.15436252 0.46738024
0.10045502 0.50013874 0.51684502
0.47583086 0.32422009 0.26256859
0.35084229 0.32951112 0.72181765
0.26737072 0.32958423 0.72159725
0.39227209 0.32414969 0.26239759
0.26724599 0.36507887 0.26806643
0.39231163 0.28846795 0.71631144
0.47581631 0.37020056 0.71503824
0.35083471 0.28326170 0.26948397
0.47587118 0.28835145 0.71657094
0.35077807 0.36512884 0.26811834
0.26729530 0.28322158 0.26938330
0.39229691 0.37041064 0.71464896
0.47574063 0.40426258 0.28660827
0.35088117 0.24955646 0.69776498
0.26725860 0.40914738 0.69448254
0.39231344 0.24468384 0.28938813
0.26737413 0.24959910 0.69767406
0.39218911 0.40413075 0.28655717
0.47581934 0.24471673 0.28945936
0.35092250 0.40907993 0.69475596
0.26697904 0.43860559 0.31711164
0.39237608 0.21481972 0.66744929
0.47578040 0.44260615 0.66360727
0.35085030 0.21061745 0.32102686
0.47588258 0.21478486 0.66751558
0.35060605 0.43884016 0.31671815
0.26729426 0.21060873 0.32099774
0.39252280 0.44338117 0.66393195
0.47539303 0.46817402 0.35614488
0.35091342 0.18642028 0.62668505
0.26697967 0.47180337 0.62190835
0.39232311 0.18311524 0.36293473
0.26736596 0.18642409 0.62667441
0.39206086 0.46785750 0.35640323
0.47583492 0.18311607 0.36294994
0.35122972 0.47292940 0.62350089
0.26657202 0.48816879 0.40596168
0.39239115 0.16604363 0.57783331
0.47620413 0.48951787 0.57163763
0.35084546 0.16391727 0.41270611
0.47590164 0.16605229 0.57784802
0.35036112 0.48907229 0.40500292
0.26733056 0.16392863 0.41269732
0.39215124 0.49007005 0.57154180
0.47580298 0.49931159 0.45970047
0.35088678 0.15507240 0.52360442
0.26712857 0.50293684 0.51745195
0.39234747 0.15435430 0.46739814
0.26737638 0.15507154 0.52359685
0.39171977 0.49948077 0.45983324
0.47588184 0.15435487 0.46741406
0.35105679 0.50005314 0.51680285
0.72573112 0.32422025 0.26263832
0.60087365 0.32932996 0.72248069
0.51733772 0.32932390 0.72246631
0.64219361 0.32426511 0.26275659
0.51724331 0.36523579 0.26840331
0.64236460 0.28834524 0.71668072
0.72598758 0.37023938 0.71498163
0.60077924 0.28336271 0.26979400
0.72595084 0.28835883 0.71664185
0.60074875 0.36526724 0.26857702
0.51727905 0.28334093 0.26974384
0.64242236 0.37021901 0.71499692
0.72570485 0.40420244 0.28687893
0.60089277 0.24943137 0.69808222
0.51736908 0.40858065 0.69491804
0.64226464 0.24474150 0.28951515
0.51734857 0.24943840 0.69804297
0.64219736 0.40428855 0.28698845
0.72576629 0.24472685 0.28947436
0.60103429 0.40863740 0.69481739
0.51709910 0.43923901 0.31648172
0.64238377 0.21478827 0.66757166
0.72605733 0.44267241 0.66293251
0.60083424 0.21064790 0.32110876
0.72590928 0.21480200 0.66755763
0.60085919 0.43931474 0.31678145
0.51729279 0.21064288 0.32110176
0.64266288 0.44264181 0.66310134
0.72578658 0.46793124 0.35701414
0.60091883 0.18642060 0.62675422
0.51759894 0.47018252 0.62168633
0.64231453 0.18312138 0.36296497
0.51736372 0.18641352 0.62674154
0.64242885 0.46838247 0.35651441
0.72582789 0.18312817 0.36295598
0.60135371 0.47017863 0.62119671
0.51683651 0.48980895 0.40445950
0.64238461 0.16607719 0.57786925
0.72596961 0.48960927 0.57126326
0.60085310 0.16392247 0.41273736
0.72590483 0.16608797 0.57786264
0.60109934 0.49043038 0.40454411
0.51733900 0.16391742 0.41273251
0.64262594 0.48961558 0.57145157
0.72610837 0.49978382 0.46013443
0.60089358 0.15510552 0.52363826
0.51740764 0.49977002 0.51648002
0.64235100 0.15438003 0.46742624
0.51738104 0.15509142 0.52363058
0.64231554 0.50080754 0.45989862
0.72588630 0.15438645 0.46742385
0.60109398 0.50043232 0.51689091
0.97570050 0.32410867 0.26217356
0.85098606 0.32940382 0.72230535
0.76745346 0.32938080 0.72238937
0.89214066 0.32415166 0.26229416
0.76716109 0.36521088 0.26836556
0.89244794 0.28840667 0.71651646
0.97597498 0.37032302 0.71465889
0.85071828 0.28328173 0.26952151
0.97599274 0.28843826 0.71639728
0.85066228 0.36515993 0.26817812
0.76719817 0.28332570 0.26965228
0.89245135 0.37028838 0.71482178
0.97564758 0.40402683 0.28658015
0.85095743 0.24948839 0.69798352
0.76748179 0.40871062 0.69478667
0.89223986 0.24468541 0.28933155
0.76739901 0.24947914 0.69802789
0.89213134 0.40409579 0.28663875
0.97575846 0.24466815 0.28927265
0.85099593 0.40874463 0.69471290
0.76721293 0.43897805 0.31695655
0.89241656 0.21482607 0.66751251
0.97583327 0.44282024 0.66275500
0.85081482 0.21063796 0.32104020
0.97592819 0.21483268 0.66748076
0.85075320 0.43884837 0.31692648
0.76726076 0.21064225 0.32107601
0.89236045 0.44274915 0.66280979
0.97566086 0.46723313 0.35754747
0.85092344 0.18644588 0.62672881
0.76741497 0.47017857 0.62087102
0.89230382 0.18313907 0.36292970
0.76737218 0.18644404 0.62674974
0.89223701 0.46736813 0.35745077
0.97582071 0.18314734 0.36291217
0.85084490 0.47021474 0.62090992
0.76739618 0.48847794 0.40595228
0.89238006 0.16609453 0.57784783
0.97563201 0.48973532 0.57131305
0.85085211 0.16395273 0.41272006
0.97590078 0.16608245 0.57783270
0.85078828 0.48803031 0.40614400
0.76733313 0.16393909 0.41273686
0.89224057 0.48959458 0.57124627
0.97561394 0.49895025 0.46046247
0.85088528 0.15513318 0.52362178
0.76735417 0.49964864 0.51654035
0.89234231 0.15440851 0.46740835
0.76737709 0.15513049 0.52363561
0.89228004 0.49890741 0.46040780
0.97587673 0.15440591 0.46739455
0.85071707 0.49944885 0.51662536
0.46146335 0.74920565 0.41241477
0.58639916 0.78346109 0.41566914
0.49652002 0.80924150 0.49943081
0.43205034 0.77335202 0.60907974
0.52574918 0.74966681 0.54178066
0.38649618 0.76381301 0.51655560
0.28848081 0.76660717 0.39963833
0.41237426 0.80107802 0.38427738
0.32445134 0.81727704 0.46953709
position of ions in cartesian coordinates (Angst):
3.83849001 9.72271500 5.76765112
1.71649391 9.88590120 15.87946734
0.29697215 9.88429920 15.88395270
2.41759822 9.72216780 5.76668136
0.29141842 10.95286740 5.89579034
2.42094671 8.65569600 15.75385680
3.84075577 11.11591110 15.71144762
1.71302948 8.49634320 5.92463388
3.84101009 8.65702500 15.75190782
1.71166200 10.95196200 5.89606952
0.29250064 8.49680850 5.92538628
2.42030343 11.11275180 15.71393758
3.83596517 12.11851020 6.30848064
1.71628515 7.48722120 15.35049230
0.29512272 12.26509440 15.27858398
2.41875626 7.33923930 6.36313414
0.29619287 7.48612140 15.35256030
2.41561024 12.11768040 6.30825866
3.83880910 7.33938090 6.36362298
1.71502885 12.26716410 15.27563026
0.29027823 13.15964430 6.97433462
2.42090149 6.44566410 14.68245306
3.83826527 13.30344000 14.58691476
1.71409912 6.31846260 7.06141128
3.84037174 6.44571870 14.68210128
1.70975749 13.15624080 6.97815118
0.29353458 6.31864530 7.06166362
2.41873416 13.29207510 14.57970624
3.83111184 14.01051480 7.87037394
1.71572874 5.59297440 13.78682888
0.29263562 14.11255140 13.66001252
2.41925606 5.49410190 7.98386116
0.29539795 5.59316520 13.78740264
2.41223319 14.00980650 7.87231874
3.83915981 5.49381540 7.98385676
1.71203855 14.11725810 13.65971992
0.29011197 14.63478480 8.93848978
2.42043076 4.98151140 12.71197510
3.83598030 14.73073140 12.58741550
1.71435616 4.91859420 9.07927108
3.84027025 4.98116160 12.71194650
1.70725458 14.63667990 8.93863344
0.29459334 4.91880030 9.07953882
2.41779559 14.70835560 12.57285788
3.83338032 15.00798060 10.12520300
1.71494878 4.65296460 11.51894744
0.29188371 14.99166240 11.36859702
2.41969194 4.63138740 10.28234306
0.29528711 4.65352050 11.51932804
2.40910740 14.99880540 10.12691460
3.83986548 4.63087560 10.28236528
1.70773534 15.00416220 11.37059044
8.08912462 9.72660270 5.77650898
5.96431893 9.88533360 15.87998830
4.54530224 9.88752690 15.87513950
6.66862553 9.72449070 5.77274698
4.54318183 10.95236610 5.89746146
6.66929771 8.65403850 15.75885168
8.08887727 11.10601680 15.73084128
5.96419007 8.49785100 5.92864734
8.08981006 8.65054350 15.76456068
5.96322719 10.95386520 5.89860348
4.54402010 8.49664740 5.92643260
6.66904747 11.11231920 15.72227712
8.08759071 12.12787740 6.30538194
5.96497989 7.48669380 15.35082956
4.54339620 12.27442140 15.27861588
6.66932848 7.34051520 6.36653886
4.54536021 7.48797300 15.34882932
6.66721487 12.12392250 6.30425774
8.08892878 7.34150190 6.36810592
5.96568250 12.27239790 15.28463112
4.53864368 13.15816770 6.97645608
6.67039336 6.44459160 14.68388438
8.08826680 13.27818450 14.59935994
5.96445510 6.31852350 7.06259092
8.09000386 6.44354580 14.68534276
5.96030285 13.16520480 6.96779930
4.54400242 6.31826190 7.06195028
6.67288760 13.30143510 14.60650290
8.08168151 14.04522060 7.83518736
5.96552814 5.59260840 13.78707110
4.53865439 14.15410110 13.68198370
6.66949287 5.49345720 7.98456406
4.54522132 5.59272270 13.78683702
6.66503462 14.03572500 7.84087106
8.08919364 5.49348210 7.98489868
5.97090524 14.18788200 13.71701958
4.53172434 14.64506370 8.93115696
6.67064955 4.98130890 12.71233282
8.09547021 14.68553610 12.57602786
5.96437282 4.91751810 9.07953442
8.09032788 4.98156870 12.71265644
5.95613904 14.67216870 8.91006424
4.54461952 4.91785890 9.07934104
6.66657108 14.70210150 12.57391960
8.08865066 14.97934770 10.11341034
5.96507526 4.65217200 11.51929724
4.54118569 15.08810520 11.38394290
6.66990699 4.63062900 10.28275908
4.54539846 4.65214620 11.51913070
6.65923609 14.98442310 10.11633128
8.08999128 4.63064610 10.28310932
5.96796543 15.00159420 11.36966270
12.33742904 9.72660750 5.77804304
10.21485205 9.87989880 15.89457518
8.79474124 9.87971700 15.89425882
10.91729137 9.72795330 5.78064498
8.79313627 10.95707370 5.90487282
10.92019820 8.65035720 15.76697584
12.34178886 11.10718140 15.72959586
10.21324708 8.50088130 5.93546800
12.34116428 8.65076490 15.76612070
10.21272875 10.95801720 5.90869444
8.79374385 8.50022790 5.93436448
10.92118012 11.10657030 15.72993224
12.33698245 12.12607320 6.31133646
10.21517709 7.48294110 15.35780884
8.79527436 12.25741950 15.28819688
10.91849888 7.34224500 6.36933330
8.79492569 7.48315200 15.35694534
10.91735512 12.12865650 6.31374590
12.33802693 7.34180550 6.36843592
10.21758293 12.25912200 15.28598258
8.79068470 13.17717030 6.96259784
10.92052409 6.44364810 14.68657652
12.34297461 13.28017230 14.58451522
10.21418208 6.31943700 7.06439272
12.34045776 6.44406000 14.68626786
10.21460623 13.17944220 6.96919190
8.79397743 6.31928640 7.06423872
10.92526896 13.27925430 14.58822948
12.33837186 14.03793720 7.85431108
10.21562011 5.59261800 13.78859284
8.79918198 14.10547560 13.67709926
10.91934701 5.49364140 7.98522934
8.79518324 5.59240560 13.78831388
10.92129045 14.05147410 7.84331702
12.33907413 5.49384510 7.98503156
10.22301307 14.10535890 13.66632762
8.78622067 14.69426850 8.89810900
10.92053837 4.98231570 12.71312350
12.34148337 14.68827810 12.56779172
10.21450270 4.91767410 9.08022192
12.34038211 4.98263910 12.71297808
10.21868878 14.71291140 8.89997042
8.79476300 4.91752260 9.08011522
10.92464098 14.68846740 12.57193454
12.34384229 14.99351460 10.12295746
10.21519086 4.65316560 11.52004172
8.79592988 14.99310060 11.36256044
10.91996700 4.63140090 10.28337728
8.79547768 4.65274260 11.51987276
10.91936418 15.02422620 10.11776964
12.34006710 4.63159350 10.28332470
10.21859766 15.01296960 11.37160002
16.58690850 9.72326010 5.76781832
14.46676302 9.88211460 15.89071770
13.04670882 9.88142400 15.89256614
15.16639122 9.72454980 5.77047152
13.04173853 10.95632640 5.90404232
15.17161498 8.65220010 15.76336212
16.59157466 11.10969060 15.72249558
14.46221076 8.49845190 5.92947322
16.59187658 8.65314780 15.76074016
14.46125876 10.95479790 5.89991864
13.04236889 8.49977100 5.93235016
15.17167295 11.10865140 15.72607916
16.58600886 12.12080490 6.30476330
14.46627631 7.48465170 15.35563744
13.04719043 12.26131860 15.28530674
15.16807762 7.34056230 6.36529410
13.04578317 7.48437420 15.35661358
15.16623278 12.12287370 6.30605250
16.58789382 7.34004450 6.36399830
14.46693081 12.26233890 15.28368380
13.04261981 13.16934150 6.97304410
15.17108152 6.44478210 14.68527522
16.58916559 13.28460720 14.58061000
14.46385194 6.31913880 7.06288440
16.59077923 6.44498040 14.68457672
14.46280440 13.16545110 6.97238256
13.04343292 6.31926750 7.06367222
15.17012765 13.28247450 14.58181538
16.58623462 14.01699390 7.86604434
14.46569848 5.59337640 13.78803382
13.04605449 14.10535710 13.65916244
15.16916494 5.49417210 7.98445340
13.04532706 5.59332120 13.78849428
15.16802917 14.02104390 7.86391694
16.58895207 5.49442020 7.98406774
14.46436330 14.10644220 13.66001824
13.04573506 14.65433820 8.93095016
15.17046102 4.98283590 12.71265226
16.58574417 14.69205960 12.56888710
14.46448587 4.91858190 9.07984132
16.59031326 4.98247350 12.71231940
14.46340076 14.64090930 8.93516800
13.04466321 4.91817270 9.08021092
15.16808969 14.68783740 12.56741794
16.58543698 14.96850750 10.13017434
14.46504976 4.65399540 11.51967916
13.04502089 14.98945920 11.36388770
15.16981927 4.63225530 10.28298370
13.04541053 4.65391470 11.51998342
15.16876068 14.96722230 10.12897160
16.58990441 4.63217730 10.28268010
14.46219019 14.98346550 11.36575792
7.84487695 22.47616950 9.07312494
9.96878572 23.50383270 9.14472108
8.44084034 24.27724500 10.98747782
7.34485578 23.20056060 13.39975428
8.93773606 22.49000430 11.91917452
6.57043506 22.91439030 11.36422320
4.90417377 22.99821510 8.79204326
7.01036242 24.03234060 8.45410236
5.51567278 24.51831120 10.32981598
--------------------------------------------------------------------------------------------------------
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 1090581. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 24838. 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 1704
Maximum index for augmentation-charges 1822 (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 : 1464
total energy-change (2. order) : 0.7751616E+04 (-0.3404895E+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 = 187353.21988686
-Hartree energ DENC = -224363.47745241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3254.67701805
PAW double counting = 36689.93074198 -36675.73338657
entropy T*S EENTRO = -0.00381910
eigenvalues EBANDS = -6430.23250298
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7751.61601785 eV
energy without entropy = 7751.61983696 energy(sigma->0) = 7751.61729089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1686
total energy-change (2. order) :-0.8268991E+04 (-0.7876839E+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 = 187353.21988686
-Hartree energ DENC = -224363.47745241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3254.67701805
PAW double counting = 36689.93074198 -36675.73338657
entropy T*S EENTRO = -0.02381196
eigenvalues EBANDS = -14699.20399392
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -517.37546594 eV
energy without entropy = -517.35165398 energy(sigma->0) = -517.36752862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.1540540E+04 (-0.1514335E+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 = 187353.21988686
-Hartree energ DENC = -224363.47745241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3254.67701805
PAW double counting = 36689.93074198 -36675.73338657
entropy T*S EENTRO = 0.17734646
eigenvalues EBANDS = -16239.94532561
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2057.91563922 eV
energy without entropy = -2058.09298568 energy(sigma->0) = -2057.97475471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1407
total energy-change (2. order) :-0.6618758E+02 (-0.6464381E+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 = 187353.21988686
-Hartree energ DENC = -224363.47745241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3254.67701805
PAW double counting = 36689.93074198 -36675.73338657
entropy T*S EENTRO = -0.01537188
eigenvalues EBANDS = -16305.94018916
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2124.10322110 eV
energy without entropy = -2124.08784922 energy(sigma->0) = -2124.09809714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.2109486E+01 (-0.2074605E+01)
number of electron 957.9999425 magnetization
augmentation part 61.2996242 magnetization
Broyden mixing:
rms(total) = 0.84272E+01 rms(broyden)= 0.84255E+01
rms(prec ) = 0.94014E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 187353.21988686
-Hartree energ DENC = -224363.47745241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3254.67701805
PAW double counting = 36689.93074198 -36675.73338657
entropy T*S EENTRO = -0.02392211
eigenvalues EBANDS = -16308.04112506
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2126.21270723 eV
energy without entropy = -2126.18878512 energy(sigma->0) = -2126.20473320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1389
total energy-change (2. order) :-0.3168651E+03 (-0.4028051E+02)
number of electron 957.9999438 magnetization
augmentation part 80.2702916 magnetization
Broyden mixing:
rms(total) = 0.14674E+03 rms(broyden)= 0.14674E+03
rms(prec ) = 0.14702E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0012
0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 187353.21988686
-Hartree energ DENC = -226172.21134341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3293.95233662
PAW double counting = 56201.09816535 -56255.78363084
entropy T*S EENTRO = -0.02969672
eigenvalues EBANDS = -14786.55906564
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2443.07781576 eV
energy without entropy = -2443.04811904 energy(sigma->0) = -2443.06791685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) :-0.2392454E+02 (-0.2781712E+02)
number of electron 957.9999440 magnetization
augmentation part 77.9094934 magnetization
Broyden mixing:
rms(total) = 0.22728E+03 rms(broyden)= 0.22728E+03
rms(prec ) = 0.22753E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0020
0.0027 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 187353.21988686
-Hartree energ DENC = -226169.94293844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3295.42150718
PAW double counting = 57033.58291604 -57087.97896331
entropy T*S EENTRO = -0.14725202
eigenvalues EBANDS = -14814.39304571
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2467.00235737 eV
energy without entropy = -2466.85510536 energy(sigma->0) = -2466.95327337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1614
total energy-change (2. order) :-0.2545020E+01 (-0.3142733E+01)
number of electron 957.9999440 magnetization
augmentation part 76.9778811 magnetization
Broyden mixing:
rms(total) = 0.25380E+03 rms(broyden)= 0.25380E+03
rms(prec ) = 0.25404E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0014
0.0028 0.0010 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 187353.21988686
-Hartree energ DENC = -226169.94554477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3296.16298896
PAW double counting = 56885.62955631 -56940.01592784
entropy T*S EENTRO = -0.14802707
eigenvalues EBANDS = -14817.68584211
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2469.54737764 eV
energy without entropy = -2469.39935057 energy(sigma->0) = -2469.49803528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1497
total energy-change (2. order) :-0.3240498E+00 (-0.8193059E+00)
number of electron 957.9999441 magnetization
augmentation part 76.3770361 magnetization
Broyden mixing:
rms(total) = 0.26681E+03 rms(broyden)= 0.26681E+03
rms(prec ) = 0.26706E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0012
0.0027 0.0013 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 187353.21988686
-Hartree energ DENC = -226169.95718894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3296.48466119
PAW double counting = 56882.58912940 -56936.97558720
entropy T*S EENTRO = -0.22589512
eigenvalues EBANDS = -14818.24196566
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2469.87142746 eV
energy without entropy = -2469.64553234 energy(sigma->0) = -2469.79612909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1380
total energy-change (2. order) : 0.2927975E+00 (-0.5004339E-01)
number of electron 957.9999441 magnetization
augmentation part 76.3145789 magnetization
Broyden mixing:
rms(total) = 0.26820E+03 rms(broyden)= 0.26820E+03
rms(prec ) = 0.26845E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0028
0.0033 0.0033 0.0033 0.0033 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 187353.21988686
-Hartree energ DENC = -226169.94603447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3296.63992852
PAW double counting = 56860.32818568 -56914.71504693
entropy T*S EENTRO = -0.22244330
eigenvalues EBANDS = -14818.11863830
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2469.57862992 eV
energy without entropy = -2469.35618662 energy(sigma->0) = -2469.50448215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1542
total energy-change (2. order) : 0.8077214E+00 (-0.2446585E-02)
number of electron 957.9999441 magnetization
augmentation part 76.3515005 magnetization
Broyden mixing:
rms(total) = 0.26714E+03 rms(broyden)= 0.26714E+03
rms(prec ) = 0.26739E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0132
0.0254 0.0254 0.0113 0.0113 0.0051 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 187353.21988686
-Hartree energ DENC = -226169.69101927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3296.68878799
PAW double counting = 56763.16859383 -56817.51347820
entropy T*S EENTRO = -0.22999583
eigenvalues EBANDS = -14817.64921593
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2468.77090854 eV
energy without entropy = -2468.54091271 energy(sigma->0) = -2468.69424326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1362
total energy-change (2. order) :-0.5460616E+00 (-0.1495085E-03)
number of electron 957.9999441 magnetization
augmentation part 76.3212285 magnetization
Broyden mixing:
rms(total) = 0.26803E+03 rms(broyden)= 0.26803E+03
rms(prec ) = 0.26827E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0168
0.0342 0.0342 0.0162 0.0138 0.0138 0.0051 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 187353.21988686
-Hartree energ DENC = -226170.52716902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3296.70302623
PAW double counting = 56630.26551194 -56684.58757572
entropy T*S EENTRO = -0.22221498
eigenvalues EBANDS = -14817.40396742
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2469.31697009 eV
energy without entropy = -2469.09475511 energy(sigma->0) = -2469.24289843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1425
total energy-change (2. order) : 0.3009590E+01 (-0.8090997E-03)
number of electron 957.9999441 magnetization
augmentation part 76.5124943 magnetization
Broyden mixing:
rms(total) = 0.26338E+03 rms(broyden)= 0.26338E+03
rms(prec ) = 0.26362E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0801
0.1702 0.1702 0.1339 0.1339 0.0135 0.0135 0.0051 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 187353.21988686
-Hartree energ DENC = -226170.46070712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3296.77902894
PAW double counting = 56136.11623422 -56190.14698023
entropy T*S EENTRO = -0.23968969
eigenvalues EBANDS = -14814.81068517
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2466.30738016 eV
energy without entropy = -2466.06769047 energy(sigma->0) = -2466.22748360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1443
total energy-change (2. order) : 0.2799915E+01 (-0.3429619E-02)
number of electron 957.9999440 magnetization
augmentation part 76.5945895 magnetization
Broyden mixing:
rms(total) = 0.26145E+03 rms(broyden)= 0.26145E+03
rms(prec ) = 0.26169E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1674
0.4310 0.4310 0.2259 0.2259 0.1602 0.0135 0.0135 0.0051 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 187353.21988686
-Hartree energ DENC = -226170.35918781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3296.86150166
PAW double counting = 57483.32419322 -57536.93746267
entropy T*S EENTRO = -0.25911482
eigenvalues EBANDS = -14812.59281400
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2463.50746554 eV
energy without entropy = -2463.24835072 energy(sigma->0) = -2463.42109393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1353
total energy-change (2. order) : 0.7995301E+00 (-0.6771603E-01)
number of electron 957.9999440 magnetization
augmentation part 76.1222083 magnetization
Broyden mixing:
rms(total) = 0.26778E+03 rms(broyden)= 0.26778E+03
rms(prec ) = 0.26802E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2109
0.5703 0.5703 0.3255 0.3255 0.2512 0.0135 0.0135 0.0051 0.0006 0.0331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 187353.21988686
-Hartree energ DENC = -226176.47308726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3297.01077370
PAW double counting = 59433.20014182 -59486.32911434
entropy T*S EENTRO = -0.29697001
eigenvalues EBANDS = -14806.27509822
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2462.70793543 eV
energy without entropy = -2462.41096542 energy(sigma->0) = -2462.60894543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1470
total energy-change (2. order) :-0.3537302E+00 (-0.1428411E+00)
number of electron 957.9999442 magnetization
augmentation part 75.7443907 magnetization
Broyden mixing:
rms(total) = 0.28046E+03 rms(broyden)= 0.28046E+03
rms(prec ) = 0.28070E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3546
1.1522 1.1522 0.4755 0.4755 0.2799 0.2799 0.0135 0.0135 0.0051 0.0006
0.0534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 187353.21988686
-Hartree energ DENC = -226183.31533839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3297.20442467
PAW double counting = 66052.66270973 -66105.36601793
entropy T*S EENTRO = -0.19026879
eigenvalues EBANDS = -14800.51259377
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2463.06166560 eV
energy without entropy = -2462.87139681 energy(sigma->0) = -2462.99824267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1281
total energy-change (2. order) :-0.7185546E+00 (-0.1514654E-02)
number of electron 957.9999442 magnetization
augmentation part 75.7274121 magnetization
Broyden mixing:
rms(total) = 0.28080E+03 rms(broyden)= 0.28080E+03
rms(prec ) = 0.28104E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3316
1.1472 1.1472 0.4804 0.4804 0.2923 0.2923 0.0135 0.0135 0.0051 0.0006
0.0532 0.0532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 187353.21988686
-Hartree energ DENC = -226183.93832122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3297.29886245
PAW double counting = 67788.27354843 -67840.90797042
entropy T*S EENTRO = -0.19630564
eigenvalues EBANDS = -14800.76545271
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2463.78022023 eV
energy without entropy = -2463.58391459 energy(sigma->0) = -2463.71478502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1623
total energy-change (2. order) : 0.3870771E+01 (-0.2334614E-01)
number of electron 957.9999447 magnetization
augmentation part 75.9486320 magnetization
Broyden mixing:
rms(total) = 0.27965E+03 rms(broyden)= 0.27965E+03
rms(prec ) = 0.27988E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3159
1.1432 1.1432 0.4809 0.4809 0.2903 0.2903 0.1241 0.0135 0.0135 0.0555
0.0051 0.0006 0.0658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 187353.21988686
-Hartree energ DENC = -226184.67427932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3297.32813842
PAW double counting = 79125.22232206 -79177.32619704
entropy T*S EENTRO = -0.17153502
eigenvalues EBANDS = -14796.74331733
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2459.90944934 eV
energy without entropy = -2459.73791432 energy(sigma->0) = -2459.85227100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1578
total energy-change (2. order) :-0.2424941E+01 (-0.1108667E-01)
number of electron 957.9999441 magnetization
augmentation part 75.8579731 magnetization
Broyden mixing:
rms(total) = 0.28153E+03 rms(broyden)= 0.28153E+03
rms(prec ) = 0.28177E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3208
1.1402 1.1402 0.4831 0.4831 0.2826 0.2826 0.2000 0.1960 0.1960 0.0135
0.0135 0.0051 0.0006 0.0549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 187353.21988686
-Hartree energ DENC = -226184.83779055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3297.35509890
PAW double counting = 100591.55247013 -100643.02614838
entropy T*S EENTRO = -0.16880498
eigenvalues EBANDS = -14799.66463444
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2462.33439044 eV
energy without entropy = -2462.16558545 energy(sigma->0) = -2462.27812211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1317
total energy-change (2. order) : 0.2546371E+00 (-0.1685084E-02)
number of electron 957.9999442 magnetization
augmentation part 75.8723840 magnetization
Broyden mixing:
rms(total) = 0.28149E+03 rms(broyden)= 0.28149E+03
rms(prec ) = 0.28173E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4330
1.4267 1.4267 0.5625 0.5625 0.4860 0.4860 0.4508 0.3501 0.3501 0.3065
0.0135 0.0135 0.0051 0.0006 0.0549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 187353.21988686
-Hartree energ DENC = -226184.73715833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3297.36669662
PAW double counting = 101396.23730620 -101447.69919976
entropy T*S EENTRO = -0.16641658
eigenvalues EBANDS = -14799.53640038
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2462.07975334 eV
energy without entropy = -2461.91333676 energy(sigma->0) = -2462.02428114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.6530696E+01 (-0.3397698E-01)
number of electron 957.9999444 magnetization
augmentation part 76.0050360 magnetization
Broyden mixing:
rms(total) = 0.28272E+03 rms(broyden)= 0.28272E+03
rms(prec ) = 0.28295E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4294
1.4374 1.4374 0.5482 0.5482 0.4893 0.4893 0.3962 0.3962 0.3637 0.3637
0.3135 0.0135 0.0135 0.0051 0.0006 0.0549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 459.65369735
Ewald energy TEWEN = 187353.21988686
-Hartree energ DENC = -226180.65861484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3297.44877066
PAW double counting = 122276.97612117 -122327.98881292
entropy T*S EENTRO = -0.09877696
eigenvalues EBANDS = -14797.68316350
atomic energy EATOM = 47463.58183468
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2455.54905751 eV
energy without entropy = -2455.45028054 energy(sigma->0) = -2455.51613185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------