vasp.6.1.1 19Jun20 (build Jun 25 2020 01:51:59) gamma-only
MD_VERSION_INFO: Compiled 2020-06-25T08:51:59-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gam from
svn 13539
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2021.12.03 20:59:12
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 0.238 0.500 0.329- 29 1.40 39 1.40
2 0.237 0.500 0.673- 40 1.40 30 1.40
3 0.764 0.500 0.673- 31 1.40 37 1.40
4 0.763 0.500 0.329- 32 1.40 38 1.40
5 0.500 0.762 0.673- 25 1.40 34 1.40
6 0.500 0.237 0.329- 33 1.40 26 1.40
7 0.500 0.762 0.329- 27 1.40 36 1.40
8 0.500 0.241 0.675- 35 1.41 28 1.41
9 0.245 0.500 0.457- 45 1.42 55 1.42 18 1.43
10 0.245 0.500 0.544- 56 1.42 46 1.42 17 1.43
11 0.757 0.500 0.544- 53 1.42 47 1.42 20 1.43
12 0.756 0.500 0.457- 54 1.42 48 1.42 19 1.43
13 0.500 0.755 0.544- 50 1.42 41 1.42 23 1.43
14 0.500 0.244 0.457- 42 1.42 49 1.42 24 1.43
15 0.500 0.755 0.457- 52 1.42 43 1.42 21 1.43
16 0.500 0.244 0.544- 51 1.42 44 1.42 22 1.43
17 0.244 0.500 0.588- 71 1.42 61 1.42 10 1.43
18 0.245 0.500 0.413- 62 1.42 72 1.42 9 1.43
19 0.757 0.500 0.414- 69 1.42 63 1.42 12 1.43
20 0.757 0.500 0.588- 70 1.42 64 1.42 11 1.43
21 0.500 0.755 0.414- 66 1.42 57 1.42 15 1.43
22 0.500 0.244 0.588- 65 1.42 58 1.42 16 1.43
23 0.500 0.755 0.588- 68 1.42 59 1.42 13 1.43
24 0.500 0.243 0.414- 60 1.42 67 1.42 14 1.43
25 0.540 0.756 0.654- 73 1.40 5 1.40 68 1.47
26 0.540 0.243 0.347- 74 1.40 6 1.40 67 1.47
27 0.459 0.756 0.347- 7 1.40 75 1.40 66 1.47
28 0.460 0.245 0.655- 76 1.40 8 1.41 65 1.48
29 0.244 0.460 0.347- 1 1.40 77 1.40 72 1.47
30 0.243 0.541 0.654- 2 1.40 78 1.40 71 1.47
31 0.757 0.459 0.654- 3 1.40 79 1.40 70 1.47
32 0.757 0.541 0.347- 4 1.40 80 1.40 69 1.47
33 0.459 0.243 0.347- 81 1.40 6 1.40 60 1.47
34 0.459 0.756 0.654- 82 1.40 5 1.40 59 1.47
35 0.540 0.246 0.655- 83 1.40 8 1.41 58 1.48
36 0.540 0.755 0.347- 84 1.40 7 1.40 57 1.47
37 0.757 0.540 0.654- 3 1.40 85 1.40 64 1.47
38 0.757 0.460 0.347- 86 1.40 4 1.40 63 1.47
39 0.244 0.541 0.347- 1 1.40 87 1.40 62 1.47
40 0.244 0.460 0.654- 2 1.40 88 1.40 61 1.47
41 0.540 0.751 0.523- 13 1.42 89 1.42 52 1.43
42 0.540 0.248 0.479- 14 1.42 90 1.42 51 1.43
43 0.460 0.752 0.479- 91 1.42 15 1.42 50 1.43
44 0.460 0.247 0.523- 92 1.42 16 1.42 49 1.43
45 0.248 0.460 0.479- 93 1.42 9 1.42 56 1.43
46 0.248 0.540 0.522- 94 1.42 10 1.42 55 1.43
47 0.753 0.460 0.523- 11 1.42 95 1.42 54 1.43
48 0.753 0.540 0.479- 12 1.42 96 1.42 53 1.43
49 0.460 0.247 0.479- 14 1.42 97 1.42 44 1.43
50 0.460 0.752 0.523- 13 1.42 98 1.42 43 1.43
51 0.540 0.248 0.523- 16 1.42 99 1.42 42 1.43
52 0.540 0.751 0.479- 15 1.42 100 1.42 41 1.43
53 0.753 0.540 0.523- 11 1.42 101 1.42 48 1.43
54 0.753 0.460 0.479- 12 1.42 102 1.42 47 1.43
55 0.248 0.540 0.479- 103 1.42 9 1.42 46 1.43
56 0.248 0.460 0.522- 10 1.42 104 1.42 45 1.43
57 0.540 0.752 0.392- 21 1.42 105 1.42 36 1.47
58 0.540 0.246 0.609- 22 1.42 106 1.42 35 1.48
59 0.460 0.753 0.609- 23 1.42 107 1.42 34 1.47
60 0.460 0.246 0.392- 24 1.42 108 1.42 33 1.47
61 0.247 0.460 0.609- 109 1.42 17 1.42 40 1.47
62 0.247 0.540 0.392- 18 1.42 110 1.42 39 1.47
63 0.754 0.460 0.392- 19 1.42 111 1.42 38 1.47
64 0.755 0.540 0.609- 20 1.42 112 1.42 37 1.47
65 0.460 0.246 0.609- 22 1.42 113 1.42 28 1.48
66 0.460 0.753 0.392- 21 1.42 114 1.42 27 1.47
67 0.540 0.246 0.392- 24 1.42 115 1.42 26 1.47
68 0.540 0.753 0.609- 116 1.42 23 1.42 25 1.47
69 0.755 0.540 0.392- 117 1.42 19 1.42 32 1.47
70 0.754 0.460 0.609- 20 1.42 118 1.42 31 1.47
71 0.246 0.540 0.609- 119 1.42 17 1.42 30 1.47
72 0.247 0.460 0.392- 120 1.42 18 1.42 29 1.47
73 0.581 0.749 0.673- 25 1.40 121 1.40
74 0.581 0.250 0.329- 26 1.40 122 1.40
75 0.419 0.750 0.329- 123 1.40 27 1.40
76 0.420 0.252 0.674- 28 1.40 124 1.41
77 0.251 0.419 0.329- 125 1.40 29 1.40
78 0.250 0.581 0.673- 126 1.40 30 1.40
79 0.751 0.419 0.673- 31 1.40 127 1.40
80 0.751 0.581 0.329- 128 1.40 32 1.40
81 0.419 0.250 0.329- 33 1.40 129 1.40
82 0.419 0.750 0.673- 34 1.40 130 1.40
83 0.580 0.253 0.674- 35 1.40 131 1.41
84 0.581 0.748 0.329- 132 1.40 36 1.40
85 0.750 0.581 0.673- 37 1.40 133 1.40
86 0.749 0.419 0.329- 38 1.40 134 1.40
87 0.250 0.581 0.329- 135 1.40 39 1.40
88 0.250 0.419 0.673- 40 1.40 136 1.40
89 0.579 0.742 0.544- 137 1.42 41 1.42 116 1.43
90 0.579 0.257 0.457- 138 1.42 42 1.42 115 1.43
91 0.421 0.743 0.457- 43 1.42 139 1.42 114 1.43
92 0.421 0.257 0.544- 44 1.42 140 1.42 113 1.43
93 0.258 0.421 0.457- 45 1.42 141 1.42 120 1.43
94 0.257 0.579 0.544- 46 1.42 142 1.42 119 1.43
95 0.743 0.421 0.544- 143 1.42 47 1.42 118 1.43
96 0.744 0.579 0.457- 144 1.42 48 1.42 117 1.43
97 0.421 0.256 0.457- 49 1.42 145 1.42 108 1.43
98 0.421 0.743 0.544- 50 1.42 146 1.42 107 1.43
99 0.579 0.257 0.544- 51 1.42 147 1.42 106 1.43
100 0.579 0.742 0.457- 52 1.42 148 1.42 105 1.43
101 0.744 0.579 0.544- 149 1.42 53 1.42 112 1.43
102 0.743 0.421 0.457- 54 1.42 150 1.42 111 1.43
103 0.257 0.579 0.457- 55 1.42 151 1.42 110 1.43
104 0.258 0.421 0.544- 152 1.42 56 1.42 109 1.43
105 0.579 0.742 0.414- 153 1.42 57 1.42 100 1.43
106 0.579 0.257 0.588- 58 1.42 154 1.42 99 1.43
107 0.421 0.743 0.588- 59 1.42 155 1.42 98 1.43
108 0.421 0.256 0.414- 60 1.42 156 1.42 97 1.43
109 0.257 0.421 0.588- 61 1.42 157 1.42 104 1.43
110 0.257 0.579 0.413- 158 1.42 62 1.42 103 1.43
111 0.744 0.421 0.413- 159 1.42 63 1.42 102 1.43
112 0.744 0.579 0.588- 64 1.42 160 1.42 101 1.43
113 0.421 0.256 0.588- 65 1.42 161 1.42 92 1.43
114 0.421 0.743 0.414- 66 1.42 162 1.42 91 1.43
115 0.579 0.257 0.414- 163 1.42 67 1.42 90 1.43
116 0.579 0.742 0.588- 68 1.42 164 1.42 89 1.43
117 0.745 0.579 0.414- 69 1.42 165 1.42 96 1.43
118 0.744 0.421 0.588- 70 1.42 166 1.42 95 1.43
119 0.256 0.579 0.588- 71 1.42 167 1.42 94 1.43
120 0.257 0.421 0.414- 168 1.42 72 1.42 93 1.43
121 0.617 0.730 0.654- 169 1.40 73 1.40 164 1.47
122 0.617 0.269 0.347- 170 1.40 74 1.40 163 1.47
123 0.382 0.731 0.347- 75 1.40 171 1.40 162 1.47
124 0.383 0.269 0.655- 172 1.39 76 1.41 161 1.48
125 0.269 0.382 0.347- 173 1.40 77 1.40 168 1.47
126 0.268 0.618 0.654- 174 1.40 78 1.40 167 1.47
127 0.732 0.382 0.654- 175 1.40 79 1.40 166 1.47
128 0.732 0.618 0.347- 176 1.40 80 1.40 165 1.47
129 0.382 0.268 0.347- 177 1.40 81 1.40 156 1.47
130 0.382 0.731 0.654- 178 1.40 82 1.40 155 1.47
131 0.617 0.270 0.655- 179 1.39 83 1.41 154 1.48
132 0.618 0.730 0.347- 84 1.40 180 1.40 153 1.47
133 0.731 0.617 0.654- 181 1.40 85 1.40 160 1.47
134 0.731 0.383 0.347- 86 1.40 182 1.40 159 1.47
135 0.269 0.618 0.347- 87 1.40 183 1.40 158 1.47
136 0.269 0.382 0.654- 88 1.40 184 1.40 157 1.47
137 0.615 0.726 0.523- 89 1.42 185 1.42 148 1.43
138 0.615 0.273 0.479- 90 1.42 186 1.42 147 1.43
139 0.384 0.728 0.479- 91 1.42 187 1.42 146 1.43
140 0.384 0.272 0.523- 92 1.42 188 1.42 145 1.43
141 0.273 0.384 0.479- 189 1.42 93 1.42 152 1.43
142 0.272 0.616 0.523- 94 1.42 190 1.42 151 1.43
143 0.727 0.384 0.523- 191 1.42 95 1.42 150 1.43
144 0.728 0.616 0.479- 192 1.42 96 1.42 149 1.43
145 0.384 0.272 0.479- 97 1.42 193 1.42 140 1.43
146 0.384 0.728 0.523- 98 1.42 194 1.42 139 1.43
147 0.615 0.273 0.523- 195 1.42 99 1.42 138 1.43
148 0.615 0.726 0.479- 196 1.42 100 1.42 137 1.43
149 0.728 0.616 0.523- 101 1.42 197 1.42 144 1.43
150 0.727 0.384 0.479- 198 1.42 102 1.42 143 1.43
151 0.272 0.616 0.479- 199 1.42 103 1.42 142 1.43
152 0.273 0.384 0.523- 104 1.42 200 1.42 141 1.43
153 0.616 0.727 0.392- 105 1.42 201 1.42 132 1.47
154 0.616 0.272 0.609- 202 1.42 106 1.42 131 1.48
155 0.383 0.729 0.609- 203 1.42 107 1.42 130 1.47
156 0.383 0.271 0.392- 204 1.42 108 1.42 129 1.47
157 0.272 0.384 0.609- 205 1.42 109 1.42 136 1.47
158 0.271 0.617 0.392- 110 1.42 206 1.42 135 1.47
159 0.728 0.384 0.392- 207 1.42 111 1.42 134 1.47
160 0.729 0.616 0.609- 208 1.42 112 1.42 133 1.47
161 0.384 0.271 0.609- 209 1.42 113 1.42 124 1.48
162 0.383 0.729 0.392- 114 1.42 210 1.42 123 1.47
163 0.616 0.272 0.392- 115 1.42 211 1.42 122 1.47
164 0.616 0.728 0.609- 116 1.42 212 1.42 121 1.47
165 0.729 0.616 0.392- 117 1.42 213 1.42 128 1.47
166 0.729 0.384 0.609- 118 1.42 214 1.42 127 1.47
167 0.271 0.617 0.609- 119 1.42 215 1.42 126 1.47
168 0.272 0.384 0.392- 120 1.42 216 1.42 125 1.47
169 0.654 0.711 0.673- 121 1.40 217 1.40
170 0.654 0.288 0.329- 122 1.40 218 1.40
171 0.345 0.713 0.329- 219 1.40 123 1.40
172 0.346 0.288 0.672- 124 1.39 220 1.39
173 0.288 0.346 0.329- 221 1.40 125 1.40
174 0.287 0.654 0.673- 126 1.40 222 1.40
175 0.712 0.346 0.673- 127 1.40 223 1.40
176 0.713 0.654 0.329- 128 1.40 224 1.40
177 0.346 0.287 0.329- 129 1.40 221 1.40
178 0.346 0.712 0.673- 130 1.40 222 1.40
179 0.653 0.289 0.672- 131 1.39 223 1.39
180 0.654 0.711 0.329- 224 1.40 132 1.40
181 0.712 0.654 0.673- 133 1.40 217 1.40
182 0.712 0.346 0.329- 134 1.40 218 1.40
183 0.287 0.655 0.329- 219 1.40 135 1.40
184 0.288 0.346 0.673- 136 1.40 220 1.40
185 0.650 0.705 0.544- 137 1.42 225 1.42 212 1.43
186 0.649 0.294 0.457- 138 1.42 226 1.42 211 1.43
187 0.349 0.707 0.457- 227 1.42 139 1.42 210 1.43
188 0.350 0.293 0.544- 140 1.42 228 1.42 209 1.43
189 0.294 0.350 0.457- 141 1.42 229 1.42 216 1.43
190 0.293 0.650 0.544- 230 1.42 142 1.42 215 1.43
191 0.706 0.351 0.544- 143 1.42 231 1.42 214 1.43
192 0.707 0.650 0.457- 232 1.42 144 1.42 213 1.43
193 0.350 0.293 0.457- 229 1.42 145 1.42 204 1.43
194 0.349 0.707 0.544- 146 1.42 230 1.42 203 1.43
195 0.649 0.294 0.544- 147 1.42 231 1.42 202 1.43
196 0.650 0.705 0.457- 148 1.42 232 1.42 201 1.43
197 0.707 0.649 0.544- 225 1.42 149 1.42 208 1.43
198 0.706 0.351 0.457- 226 1.42 150 1.42 207 1.43
199 0.293 0.651 0.457- 151 1.42 227 1.42 206 1.43
200 0.294 0.350 0.544- 152 1.42 228 1.42 205 1.43
201 0.650 0.706 0.414- 233 1.42 153 1.42 196 1.43
202 0.650 0.294 0.588- 234 1.42 154 1.42 195 1.43
203 0.349 0.707 0.588- 235 1.42 155 1.42 194 1.43
204 0.350 0.293 0.414- 156 1.42 236 1.42 193 1.43
205 0.293 0.350 0.588- 157 1.42 237 1.42 200 1.43
206 0.292 0.651 0.414- 238 1.42 158 1.42 199 1.43
207 0.706 0.350 0.413- 159 1.42 239 1.42 198 1.43
208 0.707 0.650 0.588- 160 1.42 240 1.42 197 1.43
209 0.350 0.293 0.588- 237 1.42 161 1.42 188 1.43
210 0.349 0.708 0.414- 238 1.42 162 1.42 187 1.43
211 0.650 0.294 0.414- 239 1.42 163 1.42 186 1.43
212 0.650 0.706 0.588- 240 1.42 164 1.42 185 1.43
213 0.707 0.650 0.414- 165 1.42 233 1.42 192 1.43
214 0.707 0.350 0.588- 234 1.42 166 1.42 191 1.43
215 0.293 0.651 0.588- 235 1.42 167 1.42 190 1.43
216 0.293 0.350 0.414- 236 1.42 168 1.42 189 1.43
217 0.683 0.683 0.654- 169 1.40 181 1.40 240 1.47
218 0.683 0.317 0.347- 170 1.40 182 1.40 239 1.47
219 0.316 0.684 0.347- 171 1.40 183 1.40 238 1.47
220 0.317 0.317 0.654- 172 1.39 184 1.40 237 1.48
221 0.317 0.316 0.347- 177 1.40 173 1.40 236 1.47
222 0.316 0.684 0.654- 178 1.40 174 1.40 235 1.47
223 0.683 0.317 0.654- 179 1.39 175 1.40 234 1.48
224 0.684 0.683 0.347- 180 1.40 176 1.40 233 1.47
225 0.680 0.680 0.523- 197 1.42 185 1.42 232 1.43
226 0.680 0.320 0.479- 186 1.42 198 1.42 231 1.43
227 0.319 0.681 0.479- 199 1.42 187 1.42 230 1.43
228 0.320 0.319 0.523- 188 1.42 200 1.42 229 1.43
229 0.320 0.319 0.479- 189 1.42 193 1.42 228 1.43
230 0.319 0.681 0.523- 190 1.42 194 1.42 227 1.43
231 0.680 0.320 0.523- 191 1.42 195 1.42 226 1.43
232 0.680 0.680 0.479- 192 1.42 196 1.42 225 1.43
233 0.682 0.681 0.392- 201 1.42 213 1.42 224 1.47
234 0.681 0.319 0.609- 202 1.42 214 1.42 223 1.48
235 0.318 0.682 0.609- 215 1.42 203 1.42 222 1.47
236 0.319 0.318 0.392- 216 1.42 204 1.42 221 1.47
237 0.319 0.319 0.609- 209 1.42 205 1.42 220 1.48
238 0.318 0.682 0.392- 206 1.42 210 1.42 219 1.47
239 0.681 0.319 0.392- 211 1.42 207 1.42 218 1.47
240 0.681 0.681 0.609- 212 1.42 208 1.42 217 1.47
241 0.501 0.241 0.755-
LATTYP: Found a simple tetragonal cell.
ALAT = 30.6700000000
C/A-ratio = 1.0687968699
Lattice vectors:
A1 = ( 30.6700000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 30.6700000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 32.7800000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 30834.4709
direct lattice vectors reciprocal lattice vectors
30.670000000 0.000000000 0.000000000 0.032605152 0.000000000 0.000000000
0.000000000 30.670000000 0.000000000 0.000000000 0.032605152 0.000000000
0.000000000 0.000000000 32.780000000 0.000000000 0.000000000 0.030506406
length of vectors
30.670000000 30.670000000 32.780000000 0.032605152 0.032605152 0.030506406
position of ions in fractional coordinates (direct lattice)
0.238009810 0.500067680 0.328653840
0.237081650 0.500129580 0.672579250
0.763721540 0.499856850 0.672717400
0.763090410 0.500200140 0.328631250
0.499829920 0.762453790 0.672767390
0.499872140 0.236689880 0.328772030
0.499749470 0.761740730 0.328667830
0.499959950 0.240984240 0.675120160
0.245183370 0.500152470 0.457191130
0.244986780 0.500152170 0.544164560
0.756530760 0.499961590 0.544227380
0.756425340 0.500033080 0.457241220
0.499706180 0.754676830 0.544221740
0.499856650 0.244067320 0.457362460
0.499690480 0.754532510 0.457253700
0.499877620 0.244156030 0.544330100
0.244184580 0.500138930 0.587875270
0.244596710 0.500143510 0.413468240
0.756930080 0.500080480 0.413507360
0.757162930 0.499933410 0.587949090
0.499702190 0.755129300 0.413527250
0.499896050 0.243584060 0.588038470
0.499743220 0.755413180 0.587940100
0.499861360 0.243408450 0.413648510
0.540360290 0.755896420 0.654149880
0.540418750 0.243220410 0.347386460
0.459122100 0.755908490 0.347281540
0.459623350 0.245161090 0.654673480
0.244274310 0.459502270 0.347241760
0.243312540 0.540736180 0.654101280
0.757386570 0.459282330 0.654212760
0.757274670 0.540774780 0.347314310
0.459290650 0.242873910 0.347409660
0.459213420 0.756245520 0.654207770
0.540223510 0.245548480 0.654647510
0.540298460 0.755276140 0.347273550
0.757344690 0.540445790 0.654237480
0.756549310 0.459631830 0.347164290
0.244044080 0.540706560 0.347187430
0.243611000 0.459533560 0.654172500
0.539598830 0.751111590 0.522540970
0.539756220 0.247613220 0.479034470
0.459732620 0.751828240 0.478950620
0.459930320 0.247139550 0.522654310
0.248493330 0.460247850 0.478890120
0.248001790 0.540095070 0.522490630
0.753072670 0.460070100 0.522509790
0.753406490 0.539946540 0.478973140
0.459920680 0.247091500 0.479051790
0.459745470 0.751869280 0.522555570
0.539766930 0.247658410 0.522640800
0.539593180 0.751036840 0.478932220
0.753408960 0.539916970 0.522583180
0.752968950 0.460114180 0.478901200
0.248088420 0.540096980 0.478884240
0.248401110 0.460242100 0.522498420
0.539820750 0.752367030 0.392139550
0.540003630 0.246400250 0.609428120
0.459615280 0.753294060 0.609370550
0.459727580 0.245755400 0.392253900
0.246782370 0.460023190 0.609278920
0.246847240 0.540287750 0.392074120
0.753982780 0.460006040 0.392059690
0.754635840 0.540027200 0.609399290
0.459777860 0.245962200 0.609449100
0.459541240 0.753077010 0.392141130
0.539963410 0.246141920 0.392239190
0.539865470 0.752744720 0.609322000
0.754576460 0.540255080 0.392168470
0.754477280 0.459802660 0.609312080
0.246356740 0.540276270 0.609284060
0.247214110 0.459996750 0.392105660
0.580834250 0.749102300 0.672754430
0.580843540 0.250201390 0.328776640
0.418552100 0.749622510 0.328683060
0.419766550 0.251950530 0.674186130
0.250900640 0.418972120 0.328653860
0.249934370 0.581218110 0.672798060
0.750521800 0.418764030 0.672744220
0.750762320 0.581320990 0.328689970
0.418826620 0.249628810 0.328766720
0.418723190 0.749626370 0.672832840
0.580056480 0.252544420 0.674149030
0.580796230 0.748461730 0.328736700
0.750274140 0.580842120 0.672925660
0.749389060 0.419218810 0.328581880
0.250498920 0.581283370 0.328649940
0.250333970 0.419001300 0.672704920
0.578504290 0.741631860 0.544242810
0.578602740 0.257319570 0.457326190
0.420685450 0.742869420 0.457274880
0.421007360 0.256576690 0.544339010
0.257938410 0.421306220 0.457238660
0.257060880 0.579080580 0.544210230
0.743354210 0.421200430 0.544188710
0.743957690 0.578901490 0.457329500
0.420986140 0.256471000 0.457356070
0.420738330 0.742866260 0.544271480
0.578622280 0.257413030 0.544308180
0.578512270 0.741534210 0.457263100
0.743889440 0.578805000 0.544316630
0.743118030 0.421300810 0.457188480
0.257166330 0.579112490 0.457211520
0.257800820 0.421321240 0.544212930
0.578720420 0.742137520 0.413529980
0.578835830 0.256824380 0.588038350
0.420609290 0.743434670 0.588006390
0.420800940 0.255856020 0.413629820
0.257084600 0.421129550 0.587935270
0.256603160 0.579295120 0.413480580
0.743559980 0.421160550 0.413452340
0.744361900 0.578934850 0.588048980
0.420847560 0.256058200 0.588068450
0.420506410 0.743447630 0.413542130
0.578800700 0.256635750 0.413599500
0.578719700 0.742359950 0.587962820
0.744516480 0.579139650 0.413609850
0.744019020 0.420977930 0.587923010
0.256393260 0.579232620 0.587933660
0.257350220 0.421096520 0.413514860
0.617423420 0.730352390 0.654252850
0.617366180 0.269044230 0.347287720
0.381725980 0.731488910 0.347269330
0.382855440 0.269324110 0.654591220
0.269347680 0.382305210 0.347277050
0.268499030 0.617874120 0.654240380
0.731595610 0.382352310 0.654092110
0.732071040 0.617834830 0.347372080
0.382248310 0.268317700 0.347328020
0.382001890 0.731176170 0.654315640
0.616939640 0.269947270 0.654511530
0.617527090 0.730097800 0.347270040
0.731454770 0.617351060 0.654343700
0.730750060 0.382658430 0.347186920
0.268568030 0.618115850 0.347239810
0.269033130 0.382443990 0.654123290
0.615478490 0.726198820 0.522585960
0.615450810 0.273048660 0.478991260
0.383597000 0.727780810 0.478988920
0.384080260 0.272090760 0.522649790
0.273223650 0.384301710 0.478952680
0.272216790 0.616184890 0.522558940
0.727446090 0.384434150 0.522502890
0.728229850 0.615721150 0.479044690
0.384069920 0.272044700 0.479033050
0.383631570 0.727732840 0.522607700
0.615467760 0.273084330 0.522595170
0.615499900 0.726188660 0.478976600
0.728159720 0.615664740 0.522656780
0.727335820 0.384481530 0.478885980
0.272225550 0.616208780 0.478942140
0.273188540 0.384319020 0.522559580
0.616180540 0.727463740 0.392158810
0.616141640 0.271862120 0.609429580
0.383211260 0.728714790 0.609450100
0.383491920 0.270822440 0.392206360
0.271844300 0.383753820 0.609383420
0.271097520 0.616823060 0.392114710
0.728292530 0.383952640 0.392061980
0.729060250 0.616107390 0.609478330
0.383543080 0.271073000 0.609482450
0.382989670 0.728973210 0.392139150
0.616057200 0.271695090 0.392165700
0.616091620 0.727596800 0.609405120
0.729445390 0.616419120 0.392224860
0.728789630 0.383776550 0.609353020
0.271090670 0.616627430 0.609382450
0.272002840 0.383644910 0.392137720
0.653834850 0.711420150 0.672837390
0.653657430 0.288208070 0.328688530
0.345127240 0.712828200 0.328681410
0.346424690 0.288390920 0.672163540
0.288142100 0.345798020 0.328691140
0.287398100 0.654299500 0.672856450
0.712420210 0.346219890 0.672984750
0.712954300 0.654168840 0.328790900
0.345962420 0.287483810 0.328732740
0.345552620 0.712295840 0.672911520
0.653476080 0.288852760 0.672057210
0.654158540 0.711485530 0.328753730
0.712166290 0.653583610 0.672922490
0.711625740 0.346342310 0.328583960
0.287129200 0.654758840 0.328631820
0.287940790 0.346198540 0.673080170
0.649681000 0.705410490 0.544318500
0.649454660 0.294162390 0.457260590
0.349337060 0.707022810 0.457293630
0.350071700 0.293257310 0.544338670
0.293992000 0.350044250 0.457279500
0.293009290 0.650393260 0.544292740
0.706136350 0.350547540 0.544229300
0.706868050 0.649601430 0.457355910
0.350050820 0.293172020 0.457314260
0.349438060 0.706891610 0.544320940
0.649499140 0.294204390 0.544276170
0.649774690 0.705446510 0.457312470
0.706720130 0.649490730 0.544361780
0.705989670 0.350579340 0.457211050
0.292947900 0.650504360 0.457274130
0.293972280 0.350114830 0.544295400
0.650199760 0.706034710 0.413584230
0.649897010 0.293690600 0.588008250
0.349183150 0.707266770 0.588062340
0.349697410 0.292646460 0.413578330
0.293446110 0.349803420 0.588031310
0.292468850 0.650862750 0.413546690
0.706427080 0.350223450 0.413475610
0.707117210 0.649808540 0.588090700
0.349740200 0.292837900 0.588073810
0.348974850 0.707535330 0.413562070
0.649805870 0.293601210 0.413528110
0.650022630 0.705958550 0.588054160
0.707420840 0.650047940 0.413631170
0.706705050 0.350151730 0.587965420
0.292594670 0.650637600 0.588025590
0.293485580 0.349657240 0.413547480
0.683148730 0.682625670 0.654334060
0.682765070 0.317185990 0.347232390
0.315926490 0.683989650 0.347301640
0.316830190 0.317028850 0.654419900
0.316881710 0.316484210 0.347289640
0.316276440 0.683517470 0.654320220
0.683206810 0.317363420 0.654340170
0.683649240 0.682965320 0.347362300
0.680348150 0.679617660 0.522651810
0.679844020 0.320265990 0.478934980
0.318898830 0.680992810 0.478996990
0.319821240 0.319495790 0.522622910
0.319815390 0.319450740 0.479002520
0.318952130 0.680915360 0.522615160
0.679892550 0.320274040 0.522556600
0.680405650 0.679670550 0.479033150
0.681518250 0.680796390 0.392223460
0.680925210 0.319296180 0.609365500
0.318214210 0.681607260 0.609453580
0.318874200 0.318468380 0.392167190
0.318933660 0.318700660 0.609445980
0.317968240 0.681948530 0.392161030
0.680735910 0.319264870 0.392102560
0.681178960 0.680554050 0.609469200
0.501207080 0.240661860 0.754784780
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
210 210
211 211
212 212
213 213
214 214
215 215
216 216
217 217
218 218
219 219
220 220
221 221
222 222
223 223
224 224
225 225
226 226
227 227
228 228
229 229
230 230
231 231
232 232
233 233
234 234
235 235
236 236
237 237
238 238
239 239
240 240
241 241
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Space group operators:
irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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= 604
number of dos NEDOS = 301 number of ions NIONS = 241
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = ******
max r-space proj IRMAX = 1127 max aug-charges IRDMAX= 1577
dimension x,y,z NGX = 150 NGY = 150 NGZ = 160
dimension x,y,z NGXF= 300 NGYF= 300 NGZF= 320
support grid NGXF= 300 NGYF= 300 NGZF= 320
ions per type = 240 1
NGX,Y,Z is equivalent to a cutoff of 8.13, 8.13, 8.11 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.26, 16.26, 16.23 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
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 50.02 50.02 53.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050
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= -0.215E-25a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 12.01 1.00
Ionic Valenz
ZVAL = 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00
NELECT = 961.0000 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 = 0.41E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 127.94 863.41
Fermi-wavevector in a.u.,A,eV,Ry = 0.515194 0.973575 3.611319 0.265424
Thomas-Fermi vector in A = 1.530520
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 123
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 : 30834.47
direct lattice vectors reciprocal lattice vectors
30.670000000 0.000000000 0.000000000 0.032605152 0.000000000 0.000000000
0.000000000 30.670000000 0.000000000 0.000000000 0.032605152 0.000000000
0.000000000 0.000000000 32.780000000 0.000000000 0.000000000 0.030506406
length of vectors
30.670000000 30.670000000 32.780000000 0.032605152 0.032605152 0.030506406
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)
0.23800981 0.50006768 0.32865384
0.23708165 0.50012958 0.67257925
0.76372154 0.49985685 0.67271740
0.76309041 0.50020014 0.32863125
0.49982992 0.76245379 0.67276739
0.49987214 0.23668988 0.32877203
0.49974947 0.76174073 0.32866783
0.49995995 0.24098424 0.67512016
0.24518337 0.50015247 0.45719113
0.24498678 0.50015217 0.54416456
0.75653076 0.49996159 0.54422738
0.75642534 0.50003308 0.45724122
0.49970618 0.75467683 0.54422174
0.49985665 0.24406732 0.45736246
0.49969048 0.75453251 0.45725370
0.49987762 0.24415603 0.54433010
0.24418458 0.50013893 0.58787527
0.24459671 0.50014351 0.41346824
0.75693008 0.50008048 0.41350736
0.75716293 0.49993341 0.58794909
0.49970219 0.75512930 0.41352725
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position of ions in cartesian coordinates (Angst):
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20.95395286 9.73353609 21.44927077
20.96752219 20.94654636 11.38653619
20.86627776 20.84387363 17.13252633
20.85081609 9.82255791 15.69948864
9.78062712 20.88604948 15.70152133
9.80891743 9.79893588 17.13157899
9.80873801 9.79755420 15.70170261
9.78226183 20.88367409 17.13132494
20.85230451 9.82280481 17.12940535
20.86804129 20.84549577 15.70270666
20.90216473 20.88002528 12.85708502
20.88397619 9.79281384 19.97500109
9.75962982 20.90489466 19.97788835
9.77987171 9.76742521 12.85524049
9.78169535 9.77454924 19.97763922
9.75208592 20.91536142 12.85503856
20.87817036 9.79185356 12.85312192
20.89175870 20.87259271 19.97840038
15.37202114 7.38109925 24.74184509
--------------------------------------------------------------------------------------------------------
use serial FFT for orbitals x direction half grid
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 279924
maximum and minimum number of plane-waves per node : 279924 279924
maximum number of plane-waves: 279924
maximum index in each direction:
IXMAX= 50 IYMAX= 50 IZMAX= 53
IXMIN= 0 IYMIN= -50 IZMIN= -53
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 210 to avoid them
WARNING: aliasing errors must be expected set NGY to 210 to avoid them
WARNING: aliasing errors must be expected set NGZ to 216 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 1533493. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 17736. kBytes
fftplans : 257402. kBytes
grid : 549360. kBytes
one-center: 370. kBytes
wavefun : 678625. kBytes
INWAV: cpu time 0.0000: real time 0.0000
Broyden mixing: mesh for mixing (old mesh)
NGX =101 NGY =101 NGZ =107
(NGX =300 NGY =300 NGZ =320)
gives a total of ****** points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 961.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1064
Maximum index for augmentation-charges 348 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.057
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
FEWALD: cpu time 0.0682: real time 0.0682
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 5.4352: real time 5.4354
SETDIJ: cpu time 0.1197: real time 0.1198
EDDAV: cpu time 214.0372: real time 214.0502
--------------------------------------------
LOOP: cpu time 219.5936: real time 219.6067
eigenvalue-minimisations : 1448
total energy-change (2. order) : 0.1068939E+05 (-0.2729283E+05)
number of electron 961.0000000 magnetization
augmentation part 961.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231797.14284597
-Hartree energ DENC = -256316.51086423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3127.22167300
PAW double counting = 26047.42515864 -26184.09143052
entropy T*S EENTRO = -0.02820576
eigenvalues EBANDS = -3258.47255450
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 10689.38804274 eV
energy without entropy = 10689.41624849 energy(sigma->0) = 10689.39744466
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 287.3188: real time 287.3335
--------------------------------------------
LOOP: cpu time 287.3192: real time 287.3340
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.8786565E+04 (-0.8127920E+04)
number of electron 961.0000000 magnetization
augmentation part 961.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231797.14284597
-Hartree energ DENC = -256316.51086423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3127.22167300
PAW double counting = 26047.42515864 -26184.09143052
entropy T*S EENTRO = 0.09175505
eigenvalues EBANDS = -12045.15704406
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1902.82351398 eV
energy without entropy = 1902.73175893 energy(sigma->0) = 1902.79292896
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 264.6970: real time 264.7117
--------------------------------------------
LOOP: cpu time 264.6963: real time 264.7110
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.3619199E+04 (-0.3491972E+04)
number of electron 961.0000000 magnetization
augmentation part 961.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231797.14284597
-Hartree energ DENC = -256316.51086423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3127.22167300
PAW double counting = 26047.42515864 -26184.09143052
entropy T*S EENTRO = 0.05248662
eigenvalues EBANDS = -15664.31716927
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1716.37587966 eV
energy without entropy = -1716.42836627 energy(sigma->0) = -1716.39337520
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 257.2465: real time 257.2637
--------------------------------------------
LOOP: cpu time 257.2469: real time 257.2640
eigenvalue-minimisations : 1528
total energy-change (2. order) :-0.4807678E+03 (-0.4409299E+03)
number of electron 961.0000000 magnetization
augmentation part 961.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231797.14284597
-Hartree energ DENC = -256316.51086423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3127.22167300
PAW double counting = 26047.42515864 -26184.09143052
entropy T*S EENTRO = -0.05711053
eigenvalues EBANDS = -16144.97541665
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2197.14372419 eV
energy without entropy = -2197.08661365 energy(sigma->0) = -2197.12468734
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 257.5282: real time 257.5415
CHARGE: cpu time 14.0517: real time 14.0524
MIXING: cpu time 0.2157: real time 0.2157
--------------------------------------------
LOOP: cpu time 271.7942: real time 271.8082
eigenvalue-minimisations : 1456
total energy-change (2. order) :-0.2448842E+02 (-0.2327021E+02)
number of electron 960.9999377 magnetization
augmentation part 23.6616772 magnetization
Broyden mixing:
rms(total) = 0.67760E+01 rms(broyden)= 0.67738E+01
rms(prec ) = 0.69540E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231797.14284597
-Hartree energ DENC = -256316.51086423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3127.22167300
PAW double counting = 26047.42515864 -26184.09143052
entropy T*S EENTRO = -0.23016887
eigenvalues EBANDS = -16169.29077475
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2221.63214063 eV
energy without entropy = -2221.40197175 energy(sigma->0) = -2221.55541767
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 5.3308: real time 5.3340
SETDIJ: cpu time 0.1251: real time 0.1251
EDDAV: cpu time 249.0307: real time 249.0420
CHARGE: cpu time 13.1456: real time 13.1458
MIXING: cpu time 0.2422: real time 0.2422
--------------------------------------------
LOOP: cpu time 267.8744: real time 267.8892
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.9958029E+02 (-0.1072481E+02)
number of electron 960.9999389 magnetization
augmentation part 22.7511000 magnetization
Broyden mixing:
rms(total) = 0.41800E+01 rms(broyden)= 0.41789E+01
rms(prec ) = 0.43047E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6593
1.6593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231797.14284597
-Hartree energ DENC = -257636.12604080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3183.94384049
PAW double counting = 47159.64118171 -47312.41998890
entropy T*S EENTRO = -0.23478770
eigenvalues EBANDS = -14790.70032381
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2122.05185291 eV
energy without entropy = -2121.81706522 energy(sigma->0) = -2121.97359035
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 5.1852: real time 5.1868
SETDIJ: cpu time 0.1153: real time 0.1153
EDDAV: cpu time 270.5490: real time 270.5625
CHARGE: cpu time 12.6650: real time 12.6653
MIXING: cpu time 0.1998: real time 0.1998
--------------------------------------------
LOOP: cpu time 288.7143: real time 288.7296
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.6723580E+01 (-0.1008608E+02)
number of electron 960.9999449 magnetization
augmentation part 22.0495188 magnetization
Broyden mixing:
rms(total) = 0.32571E+01 rms(broyden)= 0.32534E+01
rms(prec ) = 0.36146E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2781
2.0785 0.4777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231797.14284597
-Hartree energ DENC = -258780.32266658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3236.47369524
PAW double counting = 74944.51344266 -75107.35119568
entropy T*S EENTRO = 0.12273875
eigenvalues EBANDS = -13682.60855321
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2115.32827272 eV
energy without entropy = -2115.45101147 energy(sigma->0) = -2115.36918564
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 5.0332: real time 5.0338
SETDIJ: cpu time 0.1146: real time 0.1147
EDDAV: cpu time 279.5536: real time 279.5661
CHARGE: cpu time 13.0058: real time 13.0063
MIXING: cpu time 0.2438: real time 0.2438
--------------------------------------------
LOOP: cpu time 297.9510: real time 297.9647
eigenvalue-minimisations : 1576
total energy-change (2. order) : 0.1042701E+02 (-0.6759350E+01)
number of electron 960.9999461 magnetization
augmentation part 21.9613539 magnetization
Broyden mixing:
rms(total) = 0.33929E+01 rms(broyden)= 0.33872E+01
rms(prec ) = 0.39454E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9723
2.1737 0.4358 0.3073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231797.14284597
-Hartree energ DENC = -259184.85182247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3254.24901025
PAW double counting = 86738.90940871 -86904.02563996
entropy T*S EENTRO = -0.21336000
eigenvalues EBANDS = -13282.81312454
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2104.90126191 eV
energy without entropy = -2104.68790191 energy(sigma->0) = -2104.83014191
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 5.2229: real time 5.2231
SETDIJ: cpu time 0.0739: real time 0.0739
EDDAV: cpu time 258.5090: real time 258.5283
CHARGE: cpu time 19.4407: real time 19.4413
MIXING: cpu time 0.2748: real time 0.2748
--------------------------------------------
LOOP: cpu time 283.5214: real time 283.5415
eigenvalue-minimisations : 1480
total energy-change (2. order) : 0.1529742E+02 (-0.3949454E+01)
number of electron 960.9999430 magnetization
augmentation part 21.6074501 magnetization
Broyden mixing:
rms(total) = 0.21511E+01 rms(broyden)= 0.21435E+01
rms(prec ) = 0.25197E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8645
2.2374 0.5181 0.5181 0.1845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231797.14284597
-Hartree energ DENC = -259288.27784141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3257.83802095
PAW double counting = 89654.73869358 -89820.01155925
entropy T*S EENTRO = -0.11482033
eigenvalues EBANDS = -13167.62060372
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2089.60384407 eV
energy without entropy = -2089.48902375 energy(sigma->0) = -2089.56557063
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 5.2032: real time 5.2037
SETDIJ: cpu time 0.1170: real time 0.1170
EDDAV: cpu time 255.7062: real time 255.7198
CHARGE: cpu time 13.0041: real time 13.0047
MIXING: cpu time 0.2358: real time 0.2359
--------------------------------------------
LOOP: cpu time 274.2663: real time 274.2810
eigenvalue-minimisations : 1480
total energy-change (2. order) : 0.4094733E+01 (-0.2177973E+01)
number of electron 960.9999446 magnetization
augmentation part 21.4592897 magnetization
Broyden mixing:
rms(total) = 0.16747E+01 rms(broyden)= 0.16699E+01
rms(prec ) = 0.18377E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8152
2.2932 0.6680 0.6680 0.2832 0.1635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231797.14284597
-Hartree energ DENC = -259349.72437300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3259.51874577
PAW double counting = 91849.39591514 -92014.24870766
entropy T*S EENTRO = 0.15269446
eigenvalues EBANDS = -13104.44765183
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2085.50911101 eV
energy without entropy = -2085.66180548 energy(sigma->0) = -2085.56000917
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 5.4002: real time 5.4017
SETDIJ: cpu time 0.1361: real time 0.1361
EDDAV: cpu time 260.6034: real time 260.6209
CHARGE: cpu time 14.8253: real time 14.8258
MIXING: cpu time 0.2385: real time 0.2385
--------------------------------------------
LOOP: cpu time 281.2035: real time 281.2229
eigenvalue-minimisations : 1472
total energy-change (2. order) : 0.2837200E+01 (-0.7263790E+00)
number of electron 960.9999433 magnetization
augmentation part 21.3690986 magnetization
Broyden mixing:
rms(total) = 0.88686E+00 rms(broyden)= 0.88274E+00
rms(prec ) = 0.96317E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7896
2.2968 0.8672 0.5791 0.5791 0.2533 0.1623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231797.14284597
-Hartree energ DENC = -259387.36433941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3260.49659443
PAW double counting = 93813.33018336 -93977.38029025
entropy T*S EENTRO = 0.03589658
eigenvalues EBANDS = -13065.63422191
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2082.67191110 eV
energy without entropy = -2082.70780768 energy(sigma->0) = -2082.68387663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 4.9940: real time 4.9959
SETDIJ: cpu time 0.0869: real time 0.0869
EDDAV: cpu time 269.1107: real time 269.1249
CHARGE: cpu time 17.2140: real time 17.2148
MIXING: cpu time 0.2018: real time 0.2018
--------------------------------------------
LOOP: cpu time 291.6073: real time 291.6242
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.8105900E+00 (-0.6323031E+00)
number of electron 960.9999420 magnetization
augmentation part 21.4162978 magnetization
Broyden mixing:
rms(total) = 0.11424E+01 rms(broyden)= 0.11392E+01
rms(prec ) = 0.12960E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8189
2.2826 1.5848 0.6121 0.6121 0.2806 0.1619 0.1981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231797.14284597
-Hartree energ DENC = -259394.13679108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3260.13791149
PAW double counting = 95015.71904469 -95178.69772758
entropy T*S EENTRO = 0.03852780
eigenvalues EBANDS = -13060.38773248
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2083.48250106 eV
energy without entropy = -2083.52102886 energy(sigma->0) = -2083.49534366
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 5.0195: real time 5.0197
SETDIJ: cpu time 0.1172: real time 0.1172
EDDAV: cpu time 254.4970: real time 254.5111
CHARGE: cpu time 16.1047: real time 16.1052
MIXING: cpu time 0.3081: real time 0.3081
--------------------------------------------
LOOP: cpu time 276.0464: real time 276.0614
eigenvalue-minimisations : 1472
total energy-change (2. order) : 0.8566172E+00 (-0.8079407E+00)
number of electron 960.9999438 magnetization
augmentation part 21.4326137 magnetization
Broyden mixing:
rms(total) = 0.93840E+00 rms(broyden)= 0.93495E+00
rms(prec ) = 0.10820E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7813
2.2703 1.8064 0.6399 0.6399 0.3221 0.2366 0.1627 0.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231797.14284597
-Hartree energ DENC = -259410.04395660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3259.78346969
PAW double counting = 96446.83540460 -96608.45951697
entropy T*S EENTRO = 0.04379159
eigenvalues EBANDS = -13044.62934230
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2082.62588389 eV
energy without entropy = -2082.66967548 energy(sigma->0) = -2082.64048109
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 5.0221: real time 5.0235
SETDIJ: cpu time 0.1326: real time 0.1326
EDDAV: cpu time 265.7687: real time 265.7838
CHARGE: cpu time 13.0256: real time 13.0260
MIXING: cpu time 0.3298: real time 0.3298
--------------------------------------------
LOOP: cpu time 284.2788: real time 284.2958
eigenvalue-minimisations : 1520
total energy-change (2. order) : 0.6117398E+00 (-0.6496426E+00)
number of electron 960.9999428 magnetization
augmentation part 21.4242818 magnetization
Broyden mixing:
rms(total) = 0.57326E+00 rms(broyden)= 0.56932E+00
rms(prec ) = 0.65895E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7719
2.2827 1.9401 0.6500 0.6500 0.6464 0.2503 0.2185 0.1547 0.1547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231797.14284597
-Hartree energ DENC = -259426.02649276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3259.81314847
PAW double counting = 96945.08475823 -97106.26945996
entropy T*S EENTRO = 0.06641269
eigenvalues EBANDS = -13028.52677687
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2082.01414410 eV
energy without entropy = -2082.08055679 energy(sigma->0) = -2082.03628166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 5.4087: real time 5.4103
SETDIJ: cpu time 0.1106: real time 0.1106
EDDAV: cpu time 253.9814: real time 253.9946
CHARGE: cpu time 13.4332: real time 13.4337
MIXING: cpu time 0.3461: real time 0.3461
--------------------------------------------
LOOP: cpu time 273.2801: real time 273.2954
eigenvalue-minimisations : 1448
total energy-change (2. order) :-0.6121492E-01 (-0.3276119E+00)
number of electron 960.9999435 magnetization
augmentation part 21.4307704 magnetization
Broyden mixing:
rms(total) = 0.62337E+00 rms(broyden)= 0.62145E+00
rms(prec ) = 0.70132E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7549
2.2667 2.0944 0.9844 0.6146 0.6146 0.2559 0.2170 0.1960 0.1600 0.1452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231797.14284597
-Hartree energ DENC = -259455.14640502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3260.15103387
PAW double counting = 97353.82599676 -97514.71042180
entropy T*S EENTRO = 0.09925607
eigenvalues EBANDS = -13000.13908499
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2082.07535902 eV
energy without entropy = -2082.17461509 energy(sigma->0) = -2082.10844437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 5.4183: real time 5.4186
SETDIJ: cpu time 0.1169: real time 0.1169
EDDAV: cpu time 258.7814: real time 258.7946
CHARGE: cpu time 12.6021: real time 12.6026
MIXING: cpu time 0.3045: real time 0.3045
--------------------------------------------
LOOP: cpu time 277.2231: real time 277.2371
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.3641711E+00 (-0.9667128E-01)
number of electron 960.9999433 magnetization
augmentation part 21.4224076 magnetization
Broyden mixing:
rms(total) = 0.32629E+00 rms(broyden)= 0.32460E+00
rms(prec ) = 0.36462E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7171
2.2343 2.1318 1.1157 0.6012 0.6012 0.2757 0.2253 0.2253 0.1811 0.1617
0.1348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231797.14284597
-Hartree energ DENC = -259479.71498226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3260.49039257
PAW double counting = 97586.14303349 -97746.82642679
entropy T*S EENTRO = 0.12533533
eigenvalues EBANDS = -12975.77280636
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2081.71118792 eV
energy without entropy = -2081.83652325 energy(sigma->0) = -2081.75296636
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 4.8449: real time 4.8456
SETDIJ: cpu time 0.1190: real time 0.1190
EDDAV: cpu time 250.6596: real time 250.6729
CHARGE: cpu time 12.7481: real time 12.7485
MIXING: cpu time 0.3637: real time 0.3638
--------------------------------------------
LOOP: cpu time 268.7353: real time 268.7498
eigenvalue-minimisations : 1432
total energy-change (2. order) : 0.6167438E-01 (-0.1850854E-01)
number of electron 960.9999431 magnetization
augmentation part 21.4183330 magnetization
Broyden mixing:
rms(total) = 0.15960E+00 rms(broyden)= 0.15878E+00
rms(prec ) = 0.18596E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7115
2.1542 2.1542 1.3398 0.6049 0.6049 0.5239 0.2628 0.2142 0.2142 0.1683
0.1603 0.1360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231797.14284597
-Hartree energ DENC = -259490.57694197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3260.66701705
PAW double counting = 97591.96127022 -97752.61413759
entropy T*S EENTRO = 0.12487313
eigenvalues EBANDS = -12965.05586047
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2081.64951354 eV
energy without entropy = -2081.77438666 energy(sigma->0) = -2081.69113791
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 5.1215: real time 5.1226
SETDIJ: cpu time 0.0972: real time 0.0972
EDDAV: cpu time 247.5057: real time 247.5179
CHARGE: cpu time 16.6750: real time 16.6756
MIXING: cpu time 0.3730: real time 0.3730
--------------------------------------------
LOOP: cpu time 269.7724: real time 269.7862
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.7321513E-02 (-0.1718915E-01)
number of electron 960.9999431 magnetization
augmentation part 21.4164401 magnetization
Broyden mixing:
rms(total) = 0.14203E+00 rms(broyden)= 0.14140E+00
rms(prec ) = 0.16615E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6888
2.1073 2.1073 1.4826 0.6082 0.6082 0.6208 0.3090 0.2307 0.2307 0.1940
0.1610 0.1610 0.1335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231797.14284597
-Hartree energ DENC = -259509.07928994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3260.99575007
PAW double counting = 97492.46417285 -97653.10993750
entropy T*S EENTRO = 0.10462833
eigenvalues EBANDS = -12946.86178193
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2081.64219202 eV
energy without entropy = -2081.74682036 energy(sigma->0) = -2081.67706814
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 4.9818: real time 4.9836
SETDIJ: cpu time 0.1055: real time 0.1055
EDDAV: cpu time 242.8863: real time 242.8984
CHARGE: cpu time 13.5722: real time 13.5729
MIXING: cpu time 0.4119: real time 0.4120
--------------------------------------------
LOOP: cpu time 261.9578: real time 261.9723
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.1400877E-01 (-0.1073292E-01)
number of electron 960.9999431 magnetization
augmentation part 21.4116849 magnetization
Broyden mixing:
rms(total) = 0.86542E-01 rms(broyden)= 0.86114E-01
rms(prec ) = 0.10788E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6766
2.1099 2.1099 1.3907 0.6165 0.6165 0.6496 0.6496 0.2539 0.2190 0.2190
0.1910 0.1584 0.1549 0.1330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231797.14284597
-Hartree energ DENC = -259523.09934435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3261.24874998
PAW double counting = 97419.54140694 -97580.20545096
entropy T*S EENTRO = 0.11153013
eigenvalues EBANDS = -12933.06934108
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2081.62818326 eV
energy without entropy = -2081.73971339 energy(sigma->0) = -2081.66535997
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 4.8999: real time 4.9002
SETDIJ: cpu time 0.1199: real time 0.1199
EDDAV: cpu time 249.4919: real time 249.5067
CHARGE: cpu time 12.4184: real time 12.4192
MIXING: cpu time 0.3649: real time 0.3649
--------------------------------------------
LOOP: cpu time 267.2951: real time 267.3108
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.7837166E-02 (-0.7239701E-02)
number of electron 960.9999432 magnetization
augmentation part 21.4090339 magnetization
Broyden mixing:
rms(total) = 0.11015E+00 rms(broyden)= 0.10984E+00
rms(prec ) = 0.13199E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7155
2.1694 2.1694 1.4685 1.4685 0.6756 0.6200 0.6200 0.2873 0.2224 0.2224
0.2031 0.1672 0.1602 0.1460 0.1330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231797.14284597
-Hartree energ DENC = -259536.81564649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3261.46358962
PAW double counting = 97365.77369160 -97526.43427695
entropy T*S EENTRO = 0.11394407
eigenvalues EBANDS = -12919.58158837
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2081.63602042 eV
energy without entropy = -2081.74996449 energy(sigma->0) = -2081.67400178
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 14.6897: real time 14.6945
SETDIJ: cpu time 0.0888: real time 0.0888
EDDAV: cpu time 222.0433: real time 222.0578
CHARGE: cpu time 15.7919: real time 15.7926
MIXING: cpu time 0.4029: real time 0.4029
--------------------------------------------
LOOP: cpu time 253.0165: real time 253.0366
eigenvalue-minimisations : 1312
total energy-change (2. order) : 0.2604660E-02 (-0.7221197E-02)
number of electron 960.9999431 magnetization
augmentation part 21.4054423 magnetization
Broyden mixing:
rms(total) = 0.84721E-01 rms(broyden)= 0.84393E-01
rms(prec ) = 0.10236E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7101
2.2934 2.2934 1.5368 1.5368 0.6173 0.6173 0.6663 0.3266 0.2273 0.2273
0.2282 0.1919 0.1621 0.1621 0.1419 0.1326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231797.14284597
-Hartree energ DENC = -259573.56869327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3262.03632099
PAW double counting = 97235.45333225 -97396.08504572
entropy T*S EENTRO = 0.10667486
eigenvalues EBANDS = -12883.42027098
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2081.63341576 eV
energy without entropy = -2081.74009062 energy(sigma->0) = -2081.66897405
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 5.9916: real time 5.9919
SETDIJ: cpu time 0.1035: real time 0.1035
EDDAV: cpu time 243.1190: real time 243.1350
CHARGE: cpu time 13.4658: real time 13.4664
MIXING: cpu time 0.4748: real time 0.4749
--------------------------------------------
LOOP: cpu time 263.1548: real time 263.1717
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.4347490E-02 (-0.5418617E-02)
number of electron 960.9999431 magnetization
augmentation part 21.4028953 magnetization
Broyden mixing:
rms(total) = 0.64110E-01 rms(broyden)= 0.63776E-01
rms(prec ) = 0.79725E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7267
2.4931 2.4931 1.7277 1.2791 0.7232 0.7232 0.6137 0.6137 0.2820 0.2224
0.2224 0.2040 0.1759 0.1566 0.1566 0.1326 0.1345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231797.14284597
-Hartree energ DENC = -259591.54522032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3262.30609475
PAW double counting = 97197.49560138 -97358.10814793
entropy T*S EENTRO = 0.10311251
eigenvalues EBANDS = -12865.73346976
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2081.63776325 eV
energy without entropy = -2081.74087576 energy(sigma->0) = -2081.67213409
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 5.1949: real time 5.1952
SETDIJ: cpu time 0.1329: real time 0.1329
EDDAV: cpu time 233.1566: real time 233.1690
CHARGE: cpu time 18.0053: real time 18.0059
MIXING: cpu time 0.4294: real time 0.4294
--------------------------------------------
LOOP: cpu time 256.9190: real time 256.9324
eigenvalue-minimisations : 1328
total energy-change (2. order) :-0.1838290E-01 (-0.5319424E-02)
number of electron 960.9999430 magnetization
augmentation part 21.3991838 magnetization
Broyden mixing:
rms(total) = 0.79500E-01 rms(broyden)= 0.79283E-01
rms(prec ) = 0.95460E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7234
2.6092 2.6092 1.7589 1.1261 1.1261 0.6967 0.6148 0.6148 0.2906 0.2249
0.2249 0.1987 0.1987 0.1617 0.1617 0.1433 0.1305 0.1305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231797.14284597
-Hartree energ DENC = -259618.64706932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3262.68445494
PAW double counting = 97183.99199164 -97344.57253042
entropy T*S EENTRO = 0.10437522
eigenvalues EBANDS = -12839.06163431
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2081.65614615 eV
energy without entropy = -2081.76052138 energy(sigma->0) = -2081.69093790
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 5.0578: real time 5.0580
SETDIJ: cpu time 0.1295: real time 0.1295
EDDAV: cpu time 225.1818: real time 225.1929
CHARGE: cpu time 16.5604: real time 16.5610
MIXING: cpu time 0.4825: real time 0.4825
--------------------------------------------
LOOP: cpu time 247.4120: real time 247.4240
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.6507104E-02 (-0.2431783E-02)
number of electron 960.9999431 magnetization
augmentation part 21.3960243 magnetization
Broyden mixing:
rms(total) = 0.30760E-01 rms(broyden)= 0.30493E-01
rms(prec ) = 0.39415E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7253
2.6705 2.6705 1.6105 1.2705 1.2705 0.6961 0.6171 0.6171 0.5059 0.2848
0.2289 0.2163 0.2163 0.1825 0.1611 0.1611 0.1435 0.1328 0.1247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231797.14284597
-Hartree energ DENC = -259636.08761455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3262.90856485
PAW double counting = 97187.68691748 -97348.24462216
entropy T*S EENTRO = 0.10722189
eigenvalues EBANDS = -12821.87738687
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2081.66265326 eV
energy without entropy = -2081.76987515 energy(sigma->0) = -2081.69839389
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 5.0141: real time 5.0155
SETDIJ: cpu time 0.1196: real time 0.1196
EDDAV: cpu time 233.8824: real time 233.8959
CHARGE: cpu time 14.4982: real time 14.4987
MIXING: cpu time 0.5797: real time 0.5797
--------------------------------------------
LOOP: cpu time 254.0940: real time 254.1094
eigenvalue-minimisations : 1352
total energy-change (2. order) :-0.1933154E-01 (-0.9182289E-03)
number of electron 960.9999431 magnetization
augmentation part 21.3938190 magnetization
Broyden mixing:
rms(total) = 0.53129E-01 rms(broyden)= 0.53012E-01
rms(prec ) = 0.61746E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7475
2.9747 2.6083 1.7047 1.7047 1.1966 0.8246 0.6157 0.6157 0.6687 0.2934
0.2276 0.2178 0.2178 0.1911 0.1656 0.1656 0.1586 0.1420 0.1327 0.1239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231797.14284597
-Hartree energ DENC = -259649.91656690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.03351552
PAW double counting = 97195.38105539 -97355.91547320
entropy T*S EENTRO = 0.10510444
eigenvalues EBANDS = -12808.21388615
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2081.68198480 eV
energy without entropy = -2081.78708924 energy(sigma->0) = -2081.71701961
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 10.5084: real time 10.5087
SETDIJ: cpu time 0.1165: real time 0.1165
EDDAV: cpu time 230.9031: real time 230.9124
CHARGE: cpu time 13.7727: real time 13.7732
MIXING: cpu time 0.6653: real time 0.6653
--------------------------------------------
LOOP: cpu time 255.9660: real time 255.9762
eigenvalue-minimisations : 1320
total energy-change (2. order) :-0.2239687E-01 (-0.9912089E-03)
number of electron 960.9999431 magnetization
augmentation part 21.3926423 magnetization
Broyden mixing:
rms(total) = 0.55005E-01 rms(broyden)= 0.54913E-01
rms(prec ) = 0.62057E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7595
3.2669 2.5366 1.9080 1.9080 1.0014 1.0014 0.6128 0.6128 0.5989 0.4945
0.2770 0.2182 0.2182 0.2192 0.1918 0.1682 0.1583 0.1583 0.1417 0.1327
0.1241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231797.14284597
-Hartree energ DENC = -259668.44556247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.18398621
PAW double counting = 97196.46044721 -97356.96548575
entropy T*S EENTRO = 0.10068023
eigenvalues EBANDS = -12789.88271319
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2081.70438167 eV
energy without entropy = -2081.80506190 energy(sigma->0) = -2081.73794174
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 5.4600: real time 5.4608
SETDIJ: cpu time 0.1205: real time 0.1205
EDDAV: cpu time 239.9467: real time 239.9589
CHARGE: cpu time 13.6552: real time 13.6558
MIXING: cpu time 0.6780: real time 0.6781
--------------------------------------------
LOOP: cpu time 259.8604: real time 259.8740
eigenvalue-minimisations : 1352
total energy-change (2. order) :-0.1551781E-01 (-0.9495773E-03)
number of electron 960.9999431 magnetization
augmentation part 21.3913189 magnetization
Broyden mixing:
rms(total) = 0.44300E-01 rms(broyden)= 0.44192E-01
rms(prec ) = 0.50891E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8094
4.0724 2.4943 2.1488 2.1488 1.0786 1.0786 0.6158 0.6158 0.6888 0.6888
0.2854 0.2221 0.2186 0.2186 0.1914 0.1767 0.1600 0.1600 0.1467 0.1408
0.1329 0.1236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231797.14284597
-Hartree energ DENC = -259680.04992785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.27295260
PAW double counting = 97181.60885860 -97342.11098640
entropy T*S EENTRO = 0.10357208
eigenvalues EBANDS = -12778.38863461
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2081.71989948 eV
energy without entropy = -2081.82347156 energy(sigma->0) = -2081.75442351
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 5.0868: real time 5.0870
SETDIJ: cpu time 0.0814: real time 0.0814
EDDAV: cpu time 240.8653: real time 240.8794
CHARGE: cpu time 13.8947: real time 13.8952
MIXING: cpu time 0.7472: real time 0.7472
--------------------------------------------
LOOP: cpu time 260.6754: real time 260.6902
eigenvalue-minimisations : 1328
total energy-change (2. order) :-0.2095723E-01 (-0.8693951E-03)
number of electron 960.9999432 magnetization
augmentation part 21.3894126 magnetization
Broyden mixing:
rms(total) = 0.33011E-01 rms(broyden)= 0.32823E-01
rms(prec ) = 0.36779E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8175
4.6173 2.5240 2.0952 2.0952 1.1126 1.1126 0.7187 0.7187 0.6153 0.6153
0.4022 0.2790 0.2176 0.2176 0.2208 0.1998 0.1743 0.1605 0.1605 0.1468
0.1408 0.1326 0.1239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231797.14284597
-Hartree energ DENC = -259697.45480312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.40005551
PAW double counting = 97150.95424636 -97311.45979097
entropy T*S EENTRO = 0.10960356
eigenvalues EBANDS = -12761.13443414
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2081.74085671 eV
energy without entropy = -2081.85046027 energy(sigma->0) = -2081.77739123
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 5.2292: real time 5.2295
SETDIJ: cpu time 0.1101: real time 0.1101
EDDAV: cpu time 240.4019: real time 240.4177
CHARGE: cpu time 13.3606: real time 13.3609
MIXING: cpu time 0.7651: real time 0.7651
--------------------------------------------
LOOP: cpu time 259.8668: real time 259.8833
eigenvalue-minimisations : 1360
total energy-change (2. order) :-0.7154729E-02 (-0.2650079E-03)
number of electron 960.9999432 magnetization
augmentation part 21.3883869 magnetization
Broyden mixing:
rms(total) = 0.31673E-01 rms(broyden)= 0.31632E-01
rms(prec ) = 0.35930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8258
5.1433 2.5801 1.8831 1.8831 1.4918 0.9803 0.9803 0.6147 0.6147 0.6500
0.6500 0.2824 0.2177 0.2177 0.2208 0.2025 0.1770 0.1716 0.1591 0.1591
0.1239 0.1326 0.1440 0.1402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231797.14284597
-Hartree energ DENC = -259703.59504229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.44632477
PAW double counting = 97132.31921331 -97292.83200217
entropy T*S EENTRO = 0.10857821
eigenvalues EBANDS = -12755.03934935
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2081.74801144 eV
energy without entropy = -2081.85658964 energy(sigma->0) = -2081.78420417
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 5.3995: real time 5.3997
SETDIJ: cpu time 0.1389: real time 0.1389
EDDAV: cpu time 239.1326: real time 239.1424
CHARGE: cpu time 13.4037: real time 13.4042
MIXING: cpu time 0.7162: real time 0.7162
--------------------------------------------
LOOP: cpu time 258.7910: real time 258.8016
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.5526897E-02 (-0.2316891E-03)
number of electron 960.9999432 magnetization
augmentation part 21.3879006 magnetization
Broyden mixing:
rms(total) = 0.10601E-01 rms(broyden)= 0.10496E-01
rms(prec ) = 0.12636E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8322
5.4645 2.5660 1.9194 1.7737 1.7737 0.9677 0.9677 0.6149 0.6149 0.6605
0.6605 0.4834 0.2829 0.2237 0.2178 0.2178 0.1964 0.1763 0.1658 0.1586
0.1586 0.1239 0.1326 0.1401 0.1449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231797.14284597
-Hartree energ DENC = -259708.54878170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.47956807
PAW double counting = 97114.11017203 -97274.62967454
entropy T*S EENTRO = 0.10559076
eigenvalues EBANDS = -12750.11467904
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2081.75353833 eV
energy without entropy = -2081.85912909 energy(sigma->0) = -2081.78873525
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 10.2113: real time 10.2170
SETDIJ: cpu time 0.1035: real time 0.1035
EDDAV: cpu time 238.1872: real time 238.2013
CHARGE: cpu time 13.4588: real time 13.4593
MIXING: cpu time 0.7051: real time 0.7052
--------------------------------------------
LOOP: cpu time 262.6660: real time 262.6863
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.6376927E-02 (-0.8865637E-04)
number of electron 960.9999431 magnetization
augmentation part 21.3875780 magnetization
Broyden mixing:
rms(total) = 0.14149E-01 rms(broyden)= 0.14104E-01
rms(prec ) = 0.16681E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8739
6.1524 2.5159 2.0808 1.9942 1.9942 1.0480 1.0480 0.8218 0.6149 0.6149
0.6655 0.6655 0.2827 0.2225 0.2178 0.2178 0.1998 0.1797 0.1749 0.1602
0.1602 0.1239 0.1326 0.1502 0.1402 0.1440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231797.14284597
-Hartree energ DENC = -259711.06663147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.48309764
PAW double counting = 97114.84226848 -97275.36177073
entropy T*S EENTRO = 0.10481698
eigenvalues EBANDS = -12747.60596225
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2081.75991526 eV
energy without entropy = -2081.86473224 energy(sigma->0) = -2081.79485425
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
POTLOK: cpu time 5.0249: real time 5.0266
SETDIJ: cpu time 0.1096: real time 0.1096
EDDAV: cpu time 242.6101: real time 242.6244
CHARGE: cpu time 13.3051: real time 13.3055
MIXING: cpu time 0.8837: real time 0.8838
--------------------------------------------
LOOP: cpu time 261.9335: real time 261.9500
eigenvalue-minimisations : 1352
total energy-change (2. order) :-0.1024039E-01 (-0.9533042E-04)
number of electron 960.9999431 magnetization
augmentation part 21.3875320 magnetization
Broyden mixing:
rms(total) = 0.91054E-02 rms(broyden)= 0.90611E-02
rms(prec ) = 0.10633E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8670
6.3646 2.5039 2.1223 2.0507 2.0507 1.0662 1.0662 0.8595 0.6148 0.6148
0.6592 0.6592 0.2832 0.2832 0.2248 0.2178 0.2178 0.1948 0.1807 0.1693
0.1597 0.1597 0.1239 0.1326 0.1487 0.1390 0.1428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231797.14284597
-Hartree energ DENC = -259714.71031493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.47578412
PAW double counting = 97121.03475622 -97281.55183216
entropy T*S EENTRO = 0.10366916
eigenvalues EBANDS = -12743.96648416
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2081.77015565 eV
energy without entropy = -2081.87382480 energy(sigma->0) = -2081.80471203
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
POTLOK: cpu time 5.2753: real time 5.2755
SETDIJ: cpu time 0.1295: real time 0.1295
EDDAV: cpu time 231.3718: real time 231.3842
CHARGE: cpu time 13.4294: real time 13.4299
MIXING: cpu time 0.9082: real time 0.9083
--------------------------------------------
LOOP: cpu time 251.1143: real time 251.1274
eigenvalue-minimisations : 1320
total energy-change (2. order) :-0.3990872E-02 (-0.3211232E-04)
number of electron 960.9999431 magnetization
augmentation part 21.3874750 magnetization
Broyden mixing:
rms(total) = 0.86720E-02 rms(broyden)= 0.86477E-02
rms(prec ) = 0.10038E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9104
7.0218 2.8588 2.3829 1.9503 1.9503 1.1781 0.9887 0.9887 0.9318 0.6149
0.6149 0.6704 0.6704 0.2829 0.2177 0.2177 0.2230 0.1998 0.1885 0.1766
0.1632 0.1594 0.1594 0.1239 0.1326 0.1449 0.1408 0.1391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231797.14284597
-Hartree energ DENC = -259715.61324838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.46637851
PAW double counting = 97124.21097972 -97284.72722326
entropy T*S EENTRO = 0.10345892
eigenvalues EBANDS = -12743.05875812
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2081.77414652 eV
energy without entropy = -2081.87760544 energy(sigma->0) = -2081.80863283
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
POTLOK: cpu time 5.2403: real time 5.2406
SETDIJ: cpu time 0.1280: real time 0.1280
EDDAV: cpu time 216.7925: real time 216.8066
CHARGE: cpu time 13.8622: real time 13.8630
MIXING: cpu time 0.8926: real time 0.8927
--------------------------------------------
LOOP: cpu time 236.9156: real time 236.9309
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.9238497E-02 (-0.5430403E-04)
number of electron 960.9999431 magnetization
augmentation part 21.3875095 magnetization
Broyden mixing:
rms(total) = 0.54994E-02 rms(broyden)= 0.54749E-02
rms(prec ) = 0.62861E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9021
7.2020 3.0443 2.3886 1.9110 1.9110 1.3536 0.9890 0.9890 0.9032 0.6149
0.6149 0.6706 0.6706 0.2829 0.2283 0.2283 0.2176 0.2176 0.1961 0.1896
0.1759 0.1640 0.1593 0.1593 0.1239 0.1326 0.1458 0.1409 0.1377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231797.14284597
-Hartree energ DENC = -259717.23454774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.43509618
PAW double counting = 97129.79868674 -97290.31504584
entropy T*S EENTRO = 0.10398097
eigenvalues EBANDS = -12741.41582143
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2081.78338502 eV
energy without entropy = -2081.88736599 energy(sigma->0) = -2081.81804534
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
POTLOK: cpu time 8.5925: real time 8.5953
SETDIJ: cpu time 0.3656: real time 0.3656
EDDAV: cpu time 206.6979: real time 206.7095
CHARGE: cpu time 12.9490: real time 12.9496
MIXING: cpu time 1.0242: real time 1.0242
--------------------------------------------
LOOP: cpu time 229.6293: real time 229.6443
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.1899823E-02 (-0.1034988E-04)
number of electron 960.9999432 magnetization
augmentation part 21.3874525 magnetization
Broyden mixing:
rms(total) = 0.29441E-02 rms(broyden)= 0.29231E-02
rms(prec ) = 0.35356E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9448
7.6710 3.4807 2.3264 2.0042 2.0042 1.3696 1.1910 1.0180 1.0180 0.8349
0.6149 0.6149 0.6742 0.6742 0.2828 0.2229 0.2177 0.2177 0.2033 0.1918
0.1805 0.1710 0.1607 0.1607 0.1581 0.1239 0.1326 0.1450 0.1409 0.1380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231797.14284597
-Hartree energ DENC = -259717.50456364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.42836091
PAW double counting = 97130.33424245 -97290.85062005
entropy T*S EENTRO = 0.10390198
eigenvalues EBANDS = -12741.14087258
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2081.78528484 eV
energy without entropy = -2081.88918682 energy(sigma->0) = -2081.81991883
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
POTLOK: cpu time 8.6997: real time 8.7005
SETDIJ: cpu time 0.1293: real time 0.1293
EDDAV: cpu time 203.2404: real time 203.2512
CHARGE: cpu time 13.1324: real time 13.1329
MIXING: cpu time 1.0156: real time 1.0157
--------------------------------------------
LOOP: cpu time 226.2174: real time 226.2296
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.4429858E-02 (-0.1872754E-04)
number of electron 960.9999431 magnetization
augmentation part 21.3874566 magnetization
Broyden mixing:
rms(total) = 0.44744E-02 rms(broyden)= 0.44652E-02
rms(prec ) = 0.50920E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9461
7.9167 3.7131 2.3128 2.0560 2.0560 1.5322 1.2423 1.0165 1.0165 0.8513
0.6149 0.6149 0.6743 0.6743 0.2829 0.2228 0.2176 0.2176 0.2059 0.1939
0.1939 0.1762 0.1239 0.1686 0.1599 0.1599 0.1567 0.1326 0.1451 0.1408
0.1379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231797.14284597
-Hartree energ DENC = -259717.87824929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.41571173
PAW double counting = 97127.36525200 -97287.88272825
entropy T*S EENTRO = 0.10377717
eigenvalues EBANDS = -12740.75774414
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2081.78971470 eV
energy without entropy = -2081.89349186 energy(sigma->0) = -2081.82430709
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
POTLOK: cpu time 6.0019: real time 6.0038
SETDIJ: cpu time 0.0885: real time 0.0885
EDDAV: cpu time 208.5410: real time 208.5518
CHARGE: cpu time 16.3252: real time 16.3258
MIXING: cpu time 1.0470: real time 1.0471
--------------------------------------------
LOOP: cpu time 232.0035: real time 232.0170
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.1254783E-02 (-0.4179626E-05)
number of electron 960.9999432 magnetization
augmentation part 21.3874319 magnetization
Broyden mixing:
rms(total) = 0.16236E-02 rms(broyden)= 0.16069E-02
rms(prec ) = 0.19150E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9770
8.2645 4.1168 2.2685 2.1369 2.1369 1.7478 1.2746 1.0216 1.0216 0.8463
0.8463 0.6149 0.6149 0.6668 0.6668 0.2829 0.2227 0.2177 0.2177 0.2058
0.1941 0.1838 0.1739 0.1239 0.1652 0.1594 0.1594 0.1548 0.1326 0.1451
0.1409 0.1379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231797.14284597
-Hartree energ DENC = -259717.97505904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.41174127
PAW double counting = 97126.85129536 -97287.36877147
entropy T*S EENTRO = 0.10368963
eigenvalues EBANDS = -12740.65813133
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2081.79096948 eV
energy without entropy = -2081.89465911 energy(sigma->0) = -2081.82553269
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
POTLOK: cpu time 5.0087: real time 5.0091
SETDIJ: cpu time 0.1158: real time 0.1158
EDDAV: cpu time 199.4578: real time 199.4673
CHARGE: cpu time 18.4226: real time 18.4232
MIXING: cpu time 0.9630: real time 0.9631
--------------------------------------------
LOOP: cpu time 223.9680: real time 223.9784
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.1694044E-02 (-0.5711213E-05)
number of electron 960.9999431 magnetization
augmentation part 21.3874466 magnetization
Broyden mixing:
rms(total) = 0.28934E-02 rms(broyden)= 0.28867E-02
rms(prec ) = 0.32452E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9953
8.6263 4.5670 2.3650 2.3650 1.9628 1.9628 1.1662 1.1662 1.0003 1.0003
0.8948 0.6149 0.6149 0.6712 0.6712 0.2829 0.2228 0.2177 0.2177 0.2043
0.1936 0.1936 0.1239 0.1783 0.1724 0.1326 0.1630 0.1593 0.1593 0.1379
0.1408 0.1447 0.1518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231797.14284597
-Hartree energ DENC = -259717.98127805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.40737940
PAW double counting = 97126.98420259 -97287.50073800
entropy T*S EENTRO = 0.10354921
eigenvalues EBANDS = -12740.65004476
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2081.79266352 eV
energy without entropy = -2081.89621274 energy(sigma->0) = -2081.82717993
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
POTLOK: cpu time 5.7788: real time 5.7790
SETDIJ: cpu time 0.0727: real time 0.0727
EDDAV: cpu time 201.1555: real time 201.1653
CHARGE: cpu time 13.3684: real time 13.3689
MIXING: cpu time 1.1754: real time 1.1754
--------------------------------------------
LOOP: cpu time 221.5508: real time 221.5614
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.8062139E-03 (-0.2608624E-05)
number of electron 960.9999431 magnetization
augmentation part 21.3874497 magnetization
Broyden mixing:
rms(total) = 0.87188E-03 rms(broyden)= 0.85999E-03
rms(prec ) = 0.10212E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9955
8.7528 4.7473 2.3847 2.3847 2.0073 2.0073 1.1771 1.1771 0.9948 0.9948
0.9012 0.6149 0.6149 0.6701 0.6701 0.5556 0.2829 0.2177 0.2177 0.2226
0.2080 0.1952 0.1866 0.1239 0.1786 0.1326 0.1696 0.1637 0.1588 0.1588
0.1379 0.1408 0.1451 0.1515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231797.14284597
-Hartree energ DENC = -259717.96749305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.40543346
PAW double counting = 97127.16140408 -97287.67726541
entropy T*S EENTRO = 0.10344941
eigenvalues EBANDS = -12740.66326432
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2081.79346974 eV
energy without entropy = -2081.89691915 energy(sigma->0) = -2081.82795287
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
POTLOK: cpu time 6.4726: real time 6.4729
SETDIJ: cpu time 0.8446: real time 0.8446
EDDAV: cpu time 158.9378: real time 158.9535
CHARGE: cpu time 14.9226: real time 14.9230
MIXING: cpu time 1.2211: real time 1.2211
--------------------------------------------
LOOP: cpu time 182.3986: real time 182.4152
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.2846484E-03 (-0.6147086E-06)
number of electron 960.9999431 magnetization
augmentation part 21.3874427 magnetization
Broyden mixing:
rms(total) = 0.13116E-02 rms(broyden)= 0.13080E-02
rms(prec ) = 0.15101E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0141
8.9740 5.0887 2.4434 2.4434 2.0883 2.0883 1.3174 1.3174 1.0129 1.0129
0.8907 0.8907 0.6149 0.6149 0.6698 0.6698 0.2829 0.2226 0.2177 0.2177
0.2076 0.1952 0.1884 0.1813 0.1239 0.1733 0.1326 0.1623 0.1623 0.1566
0.1566 0.1379 0.1408 0.1449 0.1502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231797.14284597
-Hartree energ DENC = -259717.93998354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.40459137
PAW double counting = 97127.39570085 -97287.91137144
entropy T*S EENTRO = 0.10349111
eigenvalues EBANDS = -12740.69044883
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2081.79375439 eV
energy without entropy = -2081.89724550 energy(sigma->0) = -2081.82825142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
POTLOK: cpu time 5.1151: real time 5.1166
SETDIJ: cpu time 0.1142: real time 0.1142
EDDAV: cpu time 168.4024: real time 168.4112
CHARGE: cpu time 13.6528: real time 13.6533
MIXING: cpu time 2.0399: real time 2.0399
--------------------------------------------
LOOP: cpu time 189.3243: real time 189.3353
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.3766286E-03 (-0.6922415E-06)
number of electron 960.9999431 magnetization
augmentation part 21.3874396 magnetization
Broyden mixing:
rms(total) = 0.53690E-03 rms(broyden)= 0.53297E-03
rms(prec ) = 0.63495E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0058
9.0267 5.1803 2.4791 2.4791 2.0843 2.0843 1.3489 1.3489 1.0096 1.0096
0.9054 0.9054 0.6149 0.6149 0.6699 0.6699 0.4227 0.2828 0.2177 0.2177
0.2227 0.2081 0.1968 0.1898 0.1805 0.1239 0.1326 0.1712 0.1654 0.1591
0.1591 0.1561 0.1379 0.1408 0.1451 0.1478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231797.14284597
-Hartree energ DENC = -259717.89200040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.40374542
PAW double counting = 97127.46293669 -97287.97842112
entropy T*S EENTRO = 0.10354405
eigenvalues EBANDS = -12740.73820174
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2081.79413101 eV
energy without entropy = -2081.89767506 energy(sigma->0) = -2081.82864570
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
POTLOK: cpu time 5.3570: real time 5.3572
SETDIJ: cpu time 0.1562: real time 0.1562
EDDAV: cpu time 156.7000: real time 156.7079
CHARGE: cpu time 14.0054: real time 14.0060
MIXING: cpu time 1.3596: real time 1.3597
--------------------------------------------
LOOP: cpu time 177.5782: real time 177.5869
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1159526E-03 (-0.7171837E-07)
number of electron 960.9999431 magnetization
augmentation part 21.3874395 magnetization
Broyden mixing:
rms(total) = 0.65242E-03 rms(broyden)= 0.65054E-03
rms(prec ) = 0.75210E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0243
9.1654 5.4197 2.6489 2.6489 2.0421 2.0421 1.5372 1.3475 1.1284 0.9963
0.9963 0.9161 0.9161 0.6149 0.6149 0.6706 0.6706 0.2828 0.2177 0.2177
0.2227 0.2083 0.1960 0.1902 0.1830 0.1239 0.1740 0.1714 0.1326 0.1630
0.1588 0.1588 0.1379 0.1408 0.1529 0.1450 0.1472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231797.14284597
-Hartree energ DENC = -259717.87498197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.40382715
PAW double counting = 97127.23175852 -97287.74727784
entropy T*S EENTRO = 0.10352655
eigenvalues EBANDS = -12740.75536548
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2081.79424697 eV
energy without entropy = -2081.89777352 energy(sigma->0) = -2081.82875582
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
POTLOK: cpu time 5.4581: real time 5.4583
SETDIJ: cpu time 0.1199: real time 0.1199
EDDAV: cpu time 166.1668: real time 166.1776
CHARGE: cpu time 13.6721: real time 13.6728
MIXING: cpu time 1.5629: real time 1.5630
--------------------------------------------
LOOP: cpu time 186.9798: real time 186.9915
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.2215958E-03 (-0.1657597E-06)
number of electron 960.9999431 magnetization
augmentation part 21.3874330 magnetization
Broyden mixing:
rms(total) = 0.29863E-03 rms(broyden)= 0.29700E-03
rms(prec ) = 0.35462E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0180
9.2033 5.4902 2.7108 2.7108 2.0284 2.0284 1.7740 1.2286 1.2286 0.9994
0.9994 0.8967 0.8967 0.6149 0.6149 0.6701 0.6701 0.3969 0.2829 0.2177
0.2177 0.2227 0.2080 0.1978 0.1897 0.1830 0.1239 0.1326 0.1725 0.1694
0.1638 0.1589 0.1589 0.1537 0.1379 0.1408 0.1451 0.1461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231797.14284597
-Hartree energ DENC = -259717.84109786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.40434459
PAW double counting = 97126.58144297 -97287.09713762
entropy T*S EENTRO = 0.10352553
eigenvalues EBANDS = -12740.78981227
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2081.79446856 eV
energy without entropy = -2081.89799409 energy(sigma->0) = -2081.82897707
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
POTLOK: cpu time 5.2315: real time 5.2319
SETDIJ: cpu time 0.1244: real time 0.1244
EDDAV: cpu time 145.5857: real time 145.5953
CHARGE: cpu time 13.9745: real time 13.9751
MIXING: cpu time 1.4730: real time 1.4731
--------------------------------------------
LOOP: cpu time 166.3892: real time 166.3999
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.5763079E-04 ( 0.4219357E-07)
number of electron 960.9999431 magnetization
augmentation part 21.3874308 magnetization
Broyden mixing:
rms(total) = 0.34628E-03 rms(broyden)= 0.34514E-03
rms(prec ) = 0.39953E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0438
9.3010 5.7020 3.2654 2.5792 2.0833 2.0833 2.0437 1.3005 1.3005 1.0163
1.0163 0.9350 0.9350 0.8692 0.6149 0.6149 0.6704 0.6704 0.2828 0.2177
0.2177 0.2227 0.2083 0.1981 0.1239 0.1916 0.1873 0.1808 0.1326 0.1721
0.1668 0.1625 0.1587 0.1587 0.1529 0.1379 0.1408 0.1451 0.1464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231797.14284597
-Hartree energ DENC = -259717.82967538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.40458924
PAW double counting = 97126.42983636 -97286.94558561
entropy T*S EENTRO = 0.10350871
eigenvalues EBANDS = -12740.80146561
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2081.79452619 eV
energy without entropy = -2081.89803490 energy(sigma->0) = -2081.82902910
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
POTLOK: cpu time 5.4517: real time 5.4521
SETDIJ: cpu time 0.1252: real time 0.1252
EDDAV: cpu time 157.3857: real time 157.3971
CHARGE: cpu time 13.8728: real time 13.8735
MIXING: cpu time 2.1032: real time 2.1032
--------------------------------------------
LOOP: cpu time 178.9385: real time 178.9512
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1038986E-03 ( 0.8013720E-08)
number of electron 960.9999431 magnetization
augmentation part 21.3874286 magnetization
Broyden mixing:
rms(total) = 0.22995E-03 rms(broyden)= 0.22907E-03
rms(prec ) = 0.26311E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0338
9.3205 5.7643 3.4006 2.5587 2.1074 2.1074 2.0741 1.3266 1.3266 1.0162
1.0162 0.9347 0.9347 0.8755 0.6149 0.6149 0.6702 0.6702 0.3142 0.2829
0.2177 0.2177 0.2227 0.2077 0.1991 0.1889 0.1889 0.1239 0.1783 0.1326
0.1726 0.1670 0.1632 0.1587 0.1587 0.1531 0.1379 0.1408 0.1450 0.1461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231797.14284597
-Hartree energ DENC = -259717.80339936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.40513185
PAW double counting = 97126.21444162 -97286.73029994
entropy T*S EENTRO = 0.10349214
eigenvalues EBANDS = -12740.82826250
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2081.79463009 eV
energy without entropy = -2081.89812223 energy(sigma->0) = -2081.82912747
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
POTLOK: cpu time 6.0428: real time 6.0432
SETDIJ: cpu time 0.1398: real time 0.1398
EDDAV: cpu time 185.2062: real time 185.2174
CHARGE: cpu time 26.3194: real time 26.3208
MIXING: cpu time 1.9117: real time 1.9118
--------------------------------------------
LOOP: cpu time 219.6199: real time 219.6330
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1970013E-04 ( 0.1028125E-06)
number of electron 960.9999431 magnetization
augmentation part 21.3874265 magnetization
Broyden mixing:
rms(total) = 0.24030E-03 rms(broyden)= 0.23982E-03
rms(prec ) = 0.27396E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0533
9.3656 5.9384 3.7372 2.5096 2.1450 2.1450 2.1691 1.4591 1.4591 1.0475
1.0475 1.0004 1.0004 0.6149 0.6149 0.8498 0.8498 0.6706 0.6706 0.2829
0.2177 0.2177 0.2227 0.2081 0.2021 0.1239 0.1942 0.1899 0.1829 0.1326
0.1755 0.1724 0.1641 0.1631 0.1586 0.1586 0.1531 0.1379 0.1408 0.1451
0.1462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231797.14284597
-Hartree energ DENC = -259717.79616133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.40522415
PAW double counting = 97126.19889578 -97286.71476759
entropy T*S EENTRO = 0.10348855
eigenvalues EBANDS = -12740.83559545
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2081.79464979 eV
energy without entropy = -2081.89813834 energy(sigma->0) = -2081.82914597
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
POTLOK: cpu time 6.2191: real time 6.2202
SETDIJ: cpu time 0.3571: real time 0.3571