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 20:59:10
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 0.328- 29 1.40 39 1.40
2 0.237 0.500 0.672- 30 1.40 40 1.40
3 0.764 0.500 0.672- 37 1.40 31 1.40
4 0.763 0.500 0.328- 32 1.40 38 1.40
5 0.500 0.762 0.672- 25 1.40 34 1.40
6 0.500 0.237 0.328- 33 1.40 26 1.40
7 0.500 0.762 0.328- 27 1.40 36 1.40
8 0.500 0.238 0.672- 28 1.39 35 1.40
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 0.587- 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 0.413- 69 1.42 63 1.42 12 1.43
20 0.757 0.500 0.587- 70 1.42 64 1.42 11 1.43
21 0.500 0.755 0.413- 66 1.42 57 1.42 15 1.43
22 0.500 0.244 0.587- 65 1.42 58 1.42 16 1.43
23 0.500 0.755 0.587- 68 1.42 59 1.42 13 1.43
24 0.500 0.243 0.413- 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 0.459 0.244 0.654- 8 1.39 76 1.40 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- 78 1.40 2 1.40 71 1.47
31 0.757 0.459 0.654- 79 1.40 3 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 0.244 0.654- 8 1.40 83 1.40 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- 85 1.40 3 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- 88 1.40 2 1.40 61 1.47
41 0.540 0.751 0.522- 13 1.42 89 1.42 52 1.43
42 0.540 0.248 0.478- 14 1.42 90 1.42 51 1.43
43 0.460 0.752 0.478- 91 1.42 15 1.42 50 1.43
44 0.460 0.247 0.522- 92 1.42 16 1.42 49 1.43
45 0.248 0.460 0.478- 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 0.522- 11 1.42 95 1.42 54 1.43
48 0.753 0.540 0.478- 12 1.42 96 1.42 53 1.43
49 0.460 0.247 0.478- 14 1.42 97 1.42 44 1.43
50 0.460 0.752 0.522- 13 1.42 98 1.42 43 1.43
51 0.540 0.248 0.522- 16 1.42 99 1.42 42 1.43
52 0.540 0.751 0.478- 15 1.42 100 1.42 41 1.43
53 0.753 0.540 0.522- 11 1.42 101 1.42 48 1.43
54 0.753 0.460 0.478- 12 1.42 102 1.42 47 1.43
55 0.248 0.540 0.478- 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 0.391- 18 1.42 110 1.42 39 1.47
63 0.754 0.460 0.391- 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 0.672- 25 1.40 121 1.40
74 0.581 0.250 0.328- 26 1.40 122 1.40
75 0.419 0.750 0.328- 123 1.40 27 1.40
76 0.419 0.251 0.672- 28 1.40 124 1.40
77 0.251 0.419 0.328- 125 1.40 29 1.40
78 0.250 0.581 0.672- 30 1.40 126 1.40
79 0.750 0.419 0.672- 31 1.40 127 1.40
80 0.751 0.581 0.328- 128 1.40 32 1.40
81 0.419 0.250 0.328- 33 1.40 129 1.40
82 0.419 0.750 0.672- 34 1.40 130 1.40
83 0.581 0.251 0.672- 35 1.40 131 1.40
84 0.581 0.749 0.328- 132 1.40 36 1.40
85 0.750 0.581 0.672- 37 1.40 133 1.40
86 0.749 0.419 0.328- 38 1.40 134 1.40
87 0.250 0.581 0.328- 135 1.40 39 1.40
88 0.250 0.419 0.672- 40 1.40 136 1.40
89 0.578 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 0.257 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 0.578 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 0.413- 153 1.42 57 1.42 100 1.43
106 0.579 0.257 0.587- 58 1.42 154 1.42 99 1.43
107 0.421 0.744 0.587- 59 1.42 155 1.42 98 1.43
108 0.421 0.256 0.413- 60 1.42 156 1.42 97 1.43
109 0.257 0.421 0.587- 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 0.587- 64 1.42 160 1.42 101 1.43
113 0.421 0.256 0.587- 65 1.42 161 1.42 92 1.43
114 0.420 0.744 0.413- 66 1.42 162 1.42 91 1.43
115 0.579 0.257 0.413- 163 1.42 67 1.42 90 1.43
116 0.579 0.742 0.587- 68 1.42 164 1.42 89 1.43
117 0.745 0.579 0.413- 69 1.42 165 1.42 96 1.43
118 0.744 0.421 0.587- 70 1.42 166 1.42 95 1.43
119 0.256 0.579 0.587- 71 1.42 167 1.42 94 1.43
120 0.257 0.421 0.413- 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 0.732 0.347- 75 1.40 171 1.40 162 1.47
124 0.382 0.269 0.654- 172 1.40 76 1.40 161 1.47
125 0.269 0.382 0.347- 173 1.40 77 1.40 168 1.47
126 0.269 0.618 0.654- 174 1.40 78 1.40 167 1.47
127 0.731 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 0.654- 179 1.40 83 1.40 154 1.47
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 0.383 0.654- 184 1.40 88 1.40 157 1.47
137 0.615 0.726 0.522- 89 1.42 185 1.42 148 1.43
138 0.615 0.273 0.478- 90 1.42 186 1.42 147 1.43
139 0.384 0.728 0.478- 91 1.42 187 1.42 146 1.43
140 0.384 0.272 0.522- 92 1.42 188 1.42 145 1.43
141 0.273 0.384 0.478- 189 1.42 93 1.42 152 1.43
142 0.272 0.616 0.522- 94 1.42 190 1.42 151 1.43
143 0.727 0.385 0.522- 191 1.42 95 1.42 150 1.43
144 0.728 0.616 0.478- 192 1.42 96 1.42 149 1.43
145 0.384 0.272 0.478- 97 1.42 193 1.42 140 1.43
146 0.384 0.728 0.522- 98 1.42 194 1.42 139 1.43
147 0.615 0.273 0.522- 195 1.42 99 1.42 138 1.43
148 0.615 0.726 0.478- 196 1.42 100 1.42 137 1.43
149 0.728 0.616 0.522- 101 1.42 197 1.42 144 1.43
150 0.727 0.385 0.478- 198 1.42 102 1.42 143 1.43
151 0.272 0.616 0.478- 199 1.42 103 1.42 142 1.43
152 0.273 0.384 0.522- 104 1.42 200 1.42 141 1.43
153 0.616 0.728 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 1.47
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 0.391- 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 1.47
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 0.672- 121 1.40 217 1.40
170 0.654 0.288 0.328- 122 1.40 218 1.40
171 0.345 0.713 0.328- 219 1.40 123 1.40
172 0.346 0.288 0.672- 220 1.40 124 1.40
173 0.288 0.346 0.328- 221 1.40 125 1.40
174 0.287 0.654 0.672- 126 1.40 222 1.40
175 0.712 0.346 0.672- 127 1.40 223 1.40
176 0.713 0.654 0.328- 128 1.40 224 1.40
177 0.346 0.288 0.328- 129 1.40 221 1.40
178 0.346 0.712 0.672- 130 1.40 222 1.40
179 0.654 0.289 0.672- 223 1.40 131 1.40
180 0.654 0.712 0.328- 224 1.40 132 1.40
181 0.712 0.654 0.672- 133 1.40 217 1.40
182 0.712 0.346 0.328- 134 1.40 218 1.40
183 0.287 0.655 0.328- 219 1.40 135 1.40
184 0.288 0.346 0.672- 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 0.706 0.457- 148 1.42 232 1.42 201 1.43
197 0.707 0.650 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 0.413- 233 1.42 153 1.42 196 1.43
202 0.650 0.294 0.587- 234 1.42 154 1.42 195 1.43
203 0.349 0.707 0.587- 235 1.42 155 1.42 194 1.43
204 0.350 0.293 0.413- 156 1.42 236 1.42 193 1.43
205 0.293 0.350 0.587- 157 1.42 237 1.42 200 1.43
206 0.292 0.651 0.413- 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 0.587- 237 1.42 161 1.42 188 1.43
210 0.349 0.708 0.413- 238 1.42 162 1.42 187 1.43
211 0.650 0.294 0.413- 239 1.42 163 1.42 186 1.43
212 0.650 0.706 0.587- 240 1.42 164 1.42 185 1.43
213 0.707 0.650 0.413- 165 1.42 233 1.42 192 1.43
214 0.707 0.350 0.587- 234 1.42 166 1.42 191 1.43
215 0.293 0.651 0.587- 235 1.42 167 1.42 190 1.43
216 0.293 0.350 0.413- 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 1.40 184 1.40 237 1.47
221 0.317 0.317 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 1.40 175 1.40 234 1.47
224 0.684 0.683 0.347- 180 1.40 176 1.40 233 1.47
225 0.680 0.680 0.522- 197 1.42 185 1.42 232 1.43
226 0.680 0.320 0.478- 186 1.42 198 1.42 231 1.43
227 0.319 0.681 0.478- 199 1.42 187 1.42 230 1.43
228 0.320 0.320 0.522- 188 1.42 200 1.42 229 1.43
229 0.320 0.320 0.478- 189 1.42 193 1.42 228 1.43
230 0.319 0.681 0.522- 190 1.42 194 1.42 227 1.43
231 0.680 0.320 0.522- 191 1.42 195 1.42 226 1.43
232 0.680 0.680 0.478- 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 1.47
235 0.318 0.682 0.609- 215 1.42 203 1.42 222 1.47
236 0.319 0.319 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 1.47
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 0.505 0.236 0.896-
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)
0.237994590 0.500133600 0.328072230
0.237080310 0.500175940 0.672109690
0.763724720 0.499911060 0.672252690
0.763075190 0.500266060 0.328049640
0.499826010 0.762490320 0.672203590
0.499856920 0.236755800 0.328190420
0.499734250 0.761806650 0.328086220
0.499922030 0.238015530 0.672427060
0.245168150 0.500218390 0.456609520
0.244971560 0.500218090 0.543582950
0.756515540 0.500027510 0.543645770
0.756410120 0.500099000 0.456659610
0.499690960 0.754742750 0.543640130
0.499841430 0.244133240 0.456780850
0.499675260 0.754598430 0.456672090
0.499862400 0.244221950 0.543748490
0.244169360 0.500204850 0.587293660
0.244581490 0.500209430 0.412886630
0.756914860 0.500146400 0.412925750
0.757147710 0.499999330 0.587367480
0.499686970 0.755195220 0.412945640
0.499880830 0.243649980 0.587456860
0.499728000 0.755479100 0.587358490
0.499846140 0.243474370 0.413066900
0.540354450 0.755963480 0.653581090
0.540403530 0.243286330 0.346804850
0.459106880 0.755974410 0.346699930
0.459402480 0.243744000 0.653854970
0.244259090 0.459568190 0.346660150
0.243300220 0.540772920 0.653543130
0.757328610 0.459381240 0.653590930
0.757259450 0.540840700 0.346732700
0.459275430 0.242939830 0.346828050
0.459212080 0.756286790 0.653645590
0.540394540 0.244115570 0.653841800
0.540283240 0.755342060 0.346691940
0.757330030 0.540483800 0.653674990
0.756534090 0.459697750 0.346582680
0.244028860 0.540772480 0.346605820
0.243644420 0.459617080 0.653555170
0.539583610 0.751177510 0.521959360
0.539741000 0.247679140 0.478452860
0.459717400 0.751894160 0.478369010
0.459915100 0.247205470 0.522072700
0.248478110 0.460313770 0.478308510
0.247986570 0.540160990 0.521909020
0.753057450 0.460136020 0.521928180
0.753391270 0.540012460 0.478391530
0.459905460 0.247157420 0.478470180
0.459730250 0.751935200 0.521973960
0.539751710 0.247724330 0.522059190
0.539577960 0.751102760 0.478350610
0.753393740 0.539982890 0.522001570
0.752953730 0.460180100 0.478319590
0.248073200 0.540162900 0.478302630
0.248385890 0.460308020 0.521916810
0.539805530 0.752432950 0.391557940
0.539988410 0.246466170 0.608846510
0.459600060 0.753359980 0.608788940
0.459712360 0.245821320 0.391672290
0.246767150 0.460089110 0.608697310
0.246832020 0.540353670 0.391492510
0.753967560 0.460071960 0.391478080
0.754620620 0.540093120 0.608817680
0.459762640 0.246028120 0.608867490
0.459526020 0.753142930 0.391559520
0.539948190 0.246207840 0.391657580
0.539850250 0.752810640 0.608740390
0.754561240 0.540321000 0.391586860
0.754462060 0.459868580 0.608730470
0.246341520 0.540342190 0.608702450
0.247198890 0.460062670 0.391524050
0.580832820 0.749199900 0.672189400
0.580828320 0.250267310 0.328195030
0.418536880 0.749688430 0.328101450
0.419015740 0.250539780 0.672462120
0.250885420 0.419038040 0.328072250
0.249931070 0.581254310 0.672197290
0.750364060 0.418939040 0.672190270
0.750747100 0.581386910 0.328108360
0.418811400 0.249694730 0.328185110
0.418733680 0.749635030 0.672276180
0.580757570 0.251122690 0.672383800
0.580781010 0.748527650 0.328155090
0.750230330 0.580879840 0.672319270
0.749373840 0.419284730 0.328000270
0.250483700 0.581349290 0.328068330
0.250437410 0.419144490 0.672153460
0.578489070 0.741697780 0.543661200
0.578587520 0.257385490 0.456744580
0.420670230 0.742935340 0.456693270
0.420992140 0.256642610 0.543757400
0.257923190 0.421372140 0.456657050
0.257045660 0.579146500 0.543628620
0.743338990 0.421266350 0.543607100
0.743942470 0.578967410 0.456747890
0.420970920 0.256536920 0.456774460
0.420723110 0.742932180 0.543689870
0.578607060 0.257478950 0.543726570
0.578497050 0.741600130 0.456681490
0.743874220 0.578870920 0.543735020
0.743102810 0.421366730 0.456606870
0.257151110 0.579178410 0.456629910
0.257785600 0.421387160 0.543631320
0.578705200 0.742203440 0.412948370
0.578820610 0.256890300 0.587456740
0.420594070 0.743500590 0.587424780
0.420785720 0.255921940 0.413048210
0.257069380 0.421195470 0.587353660
0.256587940 0.579361040 0.412898970
0.743544760 0.421226470 0.412870730
0.744346680 0.579000770 0.587467370
0.420832340 0.256124120 0.587486840
0.420491190 0.743513550 0.412960520
0.578785480 0.256701670 0.413017890
0.578704480 0.742425870 0.587381210
0.744501260 0.579205570 0.413028240
0.744003800 0.421043850 0.587341400
0.256378040 0.579298540 0.587352050
0.257335000 0.421162440 0.412933250
0.617415980 0.730432160 0.653689360
0.617350960 0.269110150 0.346706110
0.381710760 0.731554830 0.346687720
0.382404460 0.268893450 0.653812640
0.269332460 0.382371130 0.346695440
0.268518660 0.617907190 0.653671280
0.731417920 0.382486260 0.653614760
0.732055820 0.617900750 0.346790470
0.382233090 0.268383620 0.346746410
0.382019410 0.731188390 0.653744640
0.617353680 0.269520750 0.653764130
0.617511870 0.730163720 0.346688430
0.731395830 0.617396920 0.653777870
0.730734840 0.382724350 0.346605310
0.268552810 0.618181770 0.346658200
0.269148540 0.382540740 0.653646300
0.615463270 0.726264740 0.522004350
0.615435590 0.273114580 0.478409650
0.383581780 0.727846730 0.478407310
0.384065040 0.272156680 0.522068180
0.273208430 0.384367630 0.478371070
0.272201570 0.616250810 0.521977330
0.727430870 0.384500070 0.521921280
0.728214630 0.615787070 0.478463080
0.384054700 0.272110620 0.478451440
0.383616350 0.727798760 0.522026090
0.615452540 0.273150250 0.522013560
0.615484680 0.726254580 0.478394990
0.728144500 0.615730660 0.522075170
0.727320600 0.384547450 0.478304370
0.272210330 0.616274700 0.478360530
0.273173320 0.384384940 0.521977970
0.616165320 0.727529660 0.391577200
0.616126420 0.271928040 0.608847970
0.383196040 0.728780710 0.608868490
0.383476700 0.270888360 0.391624750
0.271829080 0.383819740 0.608801810
0.271082300 0.616888980 0.391533100
0.728277310 0.384018560 0.391480370
0.729045030 0.616173310 0.608896720
0.383527860 0.271138920 0.608900840
0.382974450 0.729039130 0.391557540
0.616041980 0.271761010 0.391584090
0.616076400 0.727662720 0.608823510
0.729430170 0.616485040 0.391643250
0.728774410 0.383842470 0.608771410
0.271075450 0.616693350 0.608800840
0.271987620 0.383710830 0.391556110
0.653804050 0.711464070 0.672273180
0.653642210 0.288273990 0.328106920
0.345112020 0.712894120 0.328099800
0.346090690 0.288071160 0.672209740
0.288126880 0.345863940 0.328109530
0.287466090 0.654287030 0.672312540
0.712171540 0.346282400 0.672247890
0.712939080 0.654234760 0.328209290
0.345947200 0.287549730 0.328151130
0.345606070 0.712267800 0.672353940
0.653746600 0.288601570 0.672112890
0.654143320 0.711551450 0.328172120
0.712084730 0.653604210 0.672382960
0.711610520 0.346408230 0.328002350
0.287113980 0.654824760 0.328050210
0.288119860 0.346211230 0.672337510
0.649665780 0.705476410 0.543736890
0.649439440 0.294228310 0.456678980
0.349321840 0.707088730 0.456712020
0.350056480 0.293323230 0.543757060
0.293976780 0.350110170 0.456697890
0.292994070 0.650459180 0.543711130
0.706121130 0.350613460 0.543647690
0.706852830 0.649667350 0.456774300
0.350035600 0.293237940 0.456732650
0.349422840 0.706957530 0.543739330
0.649483920 0.294270310 0.543694560
0.649759470 0.705512430 0.456730860
0.706704910 0.649556650 0.543780170
0.705974450 0.350645260 0.456629440
0.292932680 0.650570280 0.456692520
0.293957060 0.350180750 0.543713790
0.650184540 0.706100630 0.413002620
0.649881790 0.293756520 0.587426640
0.349167930 0.707332690 0.587480730
0.349682190 0.292712380 0.412996720
0.293430890 0.349869340 0.587449700
0.292453630 0.650928670 0.412965080
0.706411860 0.350289370 0.412894000
0.707101990 0.649874460 0.587509090
0.349724980 0.292903820 0.587492200
0.348959630 0.707601250 0.412980460
0.649790650 0.293667130 0.412946500
0.650007410 0.706024470 0.587472550
0.707405620 0.650113860 0.413049560
0.706689830 0.350217650 0.587383810
0.292579450 0.650703520 0.587443980
0.293470360 0.349723160 0.412965870
0.683100700 0.682658280 0.653766390
0.682749850 0.317251910 0.346650780
0.315911270 0.684055570 0.346720030
0.316926260 0.316931400 0.653760190
0.316866490 0.316550130 0.346708030
0.316312100 0.683521090 0.653756100
0.683043810 0.317313350 0.653665490
0.683634020 0.683031240 0.346780690
0.680332930 0.679683580 0.522070200
0.679828800 0.320331910 0.478353370
0.318883610 0.681058730 0.478415380
0.319806020 0.319561710 0.522041300
0.319800170 0.319516660 0.478420910
0.318936910 0.680981280 0.522033550
0.679877330 0.320339960 0.521974990
0.680390430 0.679736470 0.478451540
0.681503030 0.680862310 0.391641850
0.680909990 0.319362100 0.608783890
0.318198990 0.681673180 0.608871970
0.318858980 0.318534300 0.391585580
0.318918440 0.318766580 0.608864370
0.317953020 0.682014450 0.391579420
0.680720690 0.319330790 0.391520950
0.681163740 0.680619970 0.608887590
0.504790270 0.236399050 0.895925580
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)
0.23799459 0.50013360 0.32807223
0.23708031 0.50017594 0.67210969
0.76372472 0.49991106 0.67225269
0.76307519 0.50026606 0.32804964
0.49982601 0.76249032 0.67220359
0.49985692 0.23675580 0.32819042
0.49973425 0.76180665 0.32808622
0.49992203 0.23801553 0.67242706
0.24516815 0.50021839 0.45660952
0.24497156 0.50021809 0.54358295
0.75651554 0.50002751 0.54364577
0.75641012 0.50009900 0.45665961
0.49969096 0.75474275 0.54364013
0.49984143 0.24413324 0.45678085
0.49967526 0.75459843 0.45667209
0.49986240 0.24422195 0.54374849
0.24416936 0.50020485 0.58729366
0.24458149 0.50020943 0.41288663
0.75691486 0.50014640 0.41292575
0.75714771 0.49999933 0.58736748
0.49968697 0.75519522 0.41294564
0.49988083 0.24364998 0.58745686
0.49972800 0.75547910 0.58735849
0.49984614 0.24347437 0.41306690
0.54035445 0.75596348 0.65358109
0.54040353 0.24328633 0.34680485
0.45910688 0.75597441 0.34669993
0.45940248 0.24374400 0.65385497
0.24425909 0.45956819 0.34666015
0.24330022 0.54077292 0.65354313
0.75732861 0.45938124 0.65359093
0.75725945 0.54084070 0.34673270
0.45927543 0.24293983 0.34682805
0.45921208 0.75628679 0.65364559
0.54039454 0.24411557 0.65384180
0.54028324 0.75534206 0.34669194
0.75733003 0.54048380 0.65367499
0.75653409 0.45969775 0.34658268
0.24402886 0.54077248 0.34660582
0.24364442 0.45961708 0.65355517
0.53958361 0.75117751 0.52195936
0.53974100 0.24767914 0.47845286
0.45971740 0.75189416 0.47836901
0.45991510 0.24720547 0.52207270
0.24847811 0.46031377 0.47830851
0.24798657 0.54016099 0.52190902
0.75305745 0.46013602 0.52192818
0.75339127 0.54001246 0.47839153
0.45990546 0.24715742 0.47847018
0.45973025 0.75193520 0.52197396
0.53975171 0.24772433 0.52205919
0.53957796 0.75110276 0.47835061
0.75339374 0.53998289 0.52200157
0.75295373 0.46018010 0.47831959
0.24807320 0.54016290 0.47830263
0.24838589 0.46030802 0.52191681
0.53980553 0.75243295 0.39155794
0.53998841 0.24646617 0.60884651
0.45960006 0.75335998 0.60878894
0.45971236 0.24582132 0.39167229
0.24676715 0.46008911 0.60869731
0.24683202 0.54035367 0.39149251
0.75396756 0.46007196 0.39147808
0.75462062 0.54009312 0.60881768
0.45976264 0.24602812 0.60886749
0.45952602 0.75314293 0.39155952
0.53994819 0.24620784 0.39165758
0.53985025 0.75281064 0.60874039
0.75456124 0.54032100 0.39158686
0.75446206 0.45986858 0.60873047
0.24634152 0.54034219 0.60870245
0.24719889 0.46006267 0.39152405
0.58083282 0.74919990 0.67218940
0.58082832 0.25026731 0.32819503
0.41853688 0.74968843 0.32810145
0.41901574 0.25053978 0.67246212
0.25088542 0.41903804 0.32807225
0.24993107 0.58125431 0.67219729
0.75036406 0.41893904 0.67219027
0.75074710 0.58138691 0.32810836
0.41881140 0.24969473 0.32818511
0.41873368 0.74963503 0.67227618
0.58075757 0.25112269 0.67238380
0.58078101 0.74852765 0.32815509
0.75023033 0.58087984 0.67231927
0.74937384 0.41928473 0.32800027
0.25048370 0.58134929 0.32806833
0.25043741 0.41914449 0.67215346
0.57848907 0.74169778 0.54366120
0.57858752 0.25738549 0.45674458
0.42067023 0.74293534 0.45669327
0.42099214 0.25664261 0.54375740
0.25792319 0.42137214 0.45665705
0.25704566 0.57914650 0.54362862
0.74333899 0.42126635 0.54360710
0.74394247 0.57896741 0.45674789
0.42097092 0.25653692 0.45677446
0.42072311 0.74293218 0.54368987
0.57860706 0.25747895 0.54372657
0.57849705 0.74160013 0.45668149
0.74387422 0.57887092 0.54373502
0.74310281 0.42136673 0.45660687
0.25715111 0.57917841 0.45662991
0.25778560 0.42138716 0.54363132
0.57870520 0.74220344 0.41294837
0.57882061 0.25689030 0.58745674
0.42059407 0.74350059 0.58742478
0.42078572 0.25592194 0.41304821
0.25706938 0.42119547 0.58735366
0.25658794 0.57936104 0.41289897
0.74354476 0.42122647 0.41287073
0.74434668 0.57900077 0.58746737
0.42083234 0.25612412 0.58748684
0.42049119 0.74351355 0.41296052
0.57878548 0.25670167 0.41301789
0.57870448 0.74242587 0.58738121
0.74450126 0.57920557 0.41302824
0.74400380 0.42104385 0.58734140
0.25637804 0.57929854 0.58735205
0.25733500 0.42116244 0.41293325
0.61741598 0.73043216 0.65368936
0.61735096 0.26911015 0.34670611
0.38171076 0.73155483 0.34668772
0.38240446 0.26889345 0.65381264
0.26933246 0.38237113 0.34669544
0.26851866 0.61790719 0.65367128
0.73141792 0.38248626 0.65361476
0.73205582 0.61790075 0.34679047
0.38223309 0.26838362 0.34674641
0.38201941 0.73118839 0.65374464
0.61735368 0.26952075 0.65376413
0.61751187 0.73016372 0.34668843
0.73139583 0.61739692 0.65377787
0.73073484 0.38272435 0.34660531
0.26855281 0.61818177 0.34665820
0.26914854 0.38254074 0.65364630
0.61546327 0.72626474 0.52200435
0.61543559 0.27311458 0.47840965
0.38358178 0.72784673 0.47840731
0.38406504 0.27215668 0.52206818
0.27320843 0.38436763 0.47837107
0.27220157 0.61625081 0.52197733
0.72743087 0.38450007 0.52192128
0.72821463 0.61578707 0.47846308
0.38405470 0.27211062 0.47845144
0.38361635 0.72779876 0.52202609
0.61545254 0.27315025 0.52201356
0.61548468 0.72625458 0.47839499
0.72814450 0.61573066 0.52207517
0.72732060 0.38454745 0.47830437
0.27221033 0.61627470 0.47836053
0.27317332 0.38438494 0.52197797
0.61616532 0.72752966 0.39157720
0.61612642 0.27192804 0.60884797
0.38319604 0.72878071 0.60886849
0.38347670 0.27088836 0.39162475
0.27182908 0.38381974 0.60880181
0.27108230 0.61688898 0.39153310
0.72827731 0.38401856 0.39148037
0.72904503 0.61617331 0.60889672
0.38352786 0.27113892 0.60890084
0.38297445 0.72903913 0.39155754
0.61604198 0.27176101 0.39158409
0.61607640 0.72766272 0.60882351
0.72943017 0.61648504 0.39164325
0.72877441 0.38384247 0.60877141
0.27107545 0.61669335 0.60880084
0.27198762 0.38371083 0.39155611
0.65380405 0.71146407 0.67227318
0.65364221 0.28827399 0.32810692
0.34511202 0.71289412 0.32809980
0.34609069 0.28807116 0.67220974
0.28812688 0.34586394 0.32810953
0.28746609 0.65428703 0.67231254
0.71217154 0.34628240 0.67224789
0.71293908 0.65423476 0.32820929
0.34594720 0.28754973 0.32815113
0.34560607 0.71226780 0.67235394
0.65374660 0.28860157 0.67211289
0.65414332 0.71155145 0.32817212
0.71208473 0.65360421 0.67238296
0.71161052 0.34640823 0.32800235
0.28711398 0.65482476 0.32805021
0.28811986 0.34621123 0.67233751
0.64966578 0.70547641 0.54373689
0.64943944 0.29422831 0.45667898
0.34932184 0.70708873 0.45671202
0.35005648 0.29332323 0.54375706
0.29397678 0.35011017 0.45669789
0.29299407 0.65045918 0.54371113
0.70612113 0.35061346 0.54364769
0.70685283 0.64966735 0.45677430
0.35003560 0.29323794 0.45673265
0.34942284 0.70695753 0.54373933
0.64948392 0.29427031 0.54369456
0.64975947 0.70551243 0.45673086
0.70670491 0.64955665 0.54378017
0.70597445 0.35064526 0.45662944
0.29293268 0.65057028 0.45669252
0.29395706 0.35018075 0.54371379
0.65018454 0.70610063 0.41300262
0.64988179 0.29375652 0.58742664
0.34916793 0.70733269 0.58748073
0.34968219 0.29271238 0.41299672
0.29343089 0.34986934 0.58744970
0.29245363 0.65092867 0.41296508
0.70641186 0.35028937 0.41289400
0.70710199 0.64987446 0.58750909
0.34972498 0.29290382 0.58749220
0.34895963 0.70760125 0.41298046
0.64979065 0.29366713 0.41294650
0.65000741 0.70602447 0.58747255
0.70740562 0.65011386 0.41304956
0.70668983 0.35021765 0.58738381
0.29257945 0.65070352 0.58744398
0.29347036 0.34972316 0.41296587
0.68310070 0.68265828 0.65376639
0.68274985 0.31725191 0.34665078
0.31591127 0.68405557 0.34672003
0.31692626 0.31693140 0.65376019
0.31686649 0.31655013 0.34670803
0.31631210 0.68352109 0.65375610
0.68304381 0.31731335 0.65366549
0.68363402 0.68303124 0.34678069
0.68033293 0.67968358 0.52207020
0.67982880 0.32033191 0.47835337
0.31888361 0.68105873 0.47841538
0.31980602 0.31956171 0.52204130
0.31980017 0.31951666 0.47842091
0.31893691 0.68098128 0.52203355
0.67987733 0.32033996 0.52197499
0.68039043 0.67973647 0.47845154
0.68150303 0.68086231 0.39164185
0.68090999 0.31936210 0.60878389
0.31819899 0.68167318 0.60887197
0.31885898 0.31853430 0.39158558
0.31891844 0.31876658 0.60886437
0.31795302 0.68201445 0.39157942
0.68072069 0.31933079 0.39152095
0.68116374 0.68061997 0.60888759
0.50479027 0.23639905 0.89592558
position of ions in cartesian coordinates (Angst):
7.29929408 15.33909751 10.75420770
7.27125311 15.34039608 22.03175564
23.42343716 15.33227221 22.03644318
23.40351608 15.34316006 10.75346720
15.32966373 23.38557811 22.03483368
15.33061174 7.26130039 10.75808197
15.32684945 23.36460996 10.75466629
15.33260866 7.29993631 22.04215903
7.51930716 15.34169802 14.96766007
7.51327775 15.34168882 17.81864910
23.20233161 15.33584373 17.82070834
23.19909838 15.33803633 14.96930202
15.32552174 23.14796014 17.82052346
15.33013666 7.48756647 14.97327626
15.32504022 23.14353385 14.96971111
15.33077981 7.49028721 17.82407550
7.48867427 15.34128275 19.25148617
7.50131430 15.34142322 13.53442373
23.21457876 15.33949009 13.53570608
23.22172027 15.33497945 19.25390599
15.32539937 23.16183740 13.53635808
15.33134506 7.47274489 19.25683587
15.32665776 23.17054400 19.25361130
15.33028111 7.46735893 13.54033298
16.57267098 23.18539993 21.42438813
16.57417627 7.46159174 11.36826298
14.08080801 23.18573515 11.36482371
14.08987406 7.47562848 21.43336592
7.49142629 14.09495639 11.36351972
7.46201775 16.58550546 21.42314380
23.22726847 14.08922263 21.42471069
23.22514733 16.58758427 11.36589791
14.08597744 7.45096459 11.36902348
14.08403449 23.19531585 21.42650244
16.57390054 7.48702453 21.43293420
16.57048697 23.16634098 11.36456179
23.22731202 16.57663815 21.42746617
23.20290054 14.09892999 11.36098025
7.48436514 16.58549196 11.36173878
7.47257436 14.09645584 21.42353847
16.54902932 23.03861423 17.10982782
16.55385647 7.59631922 15.68368475
14.09953266 23.06059389 15.68093615
14.10559612 7.58179176 17.11354311
7.62082363 14.11782333 15.67895296
7.60574810 16.56673756 17.10817768
23.09627199 14.11237173 17.10880574
23.10651025 16.56218215 15.68167435
14.10530046 7.58031807 15.68425250
14.09992677 23.06185258 17.11030641
16.55418495 7.59770520 17.11310025
16.54885603 23.03632165 15.68033300
23.10658601 16.56127524 17.11121146
23.09309090 14.11372367 15.67931616
7.60840504 16.56679614 15.67876021
7.61799525 14.11764697 17.10843303
16.55583561 23.07711858 12.83526927
16.56144453 7.55911743 19.95798860
14.09593384 23.10555059 19.95610145
14.09937808 7.53933988 12.83901767
7.56834849 14.11093300 19.95309782
7.57033805 16.57264706 12.83312448
23.12418507 14.11040701 12.83265146
23.14421442 16.56465599 19.95704355
14.10092017 7.54568244 19.95867632
14.09366303 23.09889366 12.83532107
16.56021099 7.55119445 12.83853547
16.55720717 23.08870233 19.95450998
23.14239323 16.57164507 12.83621727
23.13935138 14.10416935 19.95418481
7.55529442 16.57229497 19.95326631
7.58158996 14.11012209 12.83415836
17.81414259 22.97796093 22.03436853
17.81400457 7.67569840 10.75823308
12.83652611 22.99294415 10.75516553
12.85121275 7.68405505 22.04330829
7.69465583 12.85189669 10.75420835
7.66538592 17.82706969 22.03462717
23.01366572 12.84886036 22.03439705
23.02541356 17.83113653 10.75539204
12.84494564 7.65813737 10.75790791
12.84256197 22.99130637 22.03721318
17.81183467 7.70193290 22.04074096
17.81255358 22.95734303 10.75692385
23.00956422 17.81558469 22.03862567
22.98329567 12.85946267 10.75184885
7.68233508 17.82998272 10.75407986
7.68091536 12.85516151 22.03319042
17.74225978 22.74787091 17.82121414
17.74527924 7.89401298 14.97208733
12.90195595 22.78582688 14.97040539
12.91182893 7.87122885 17.82436757
7.91050424 12.92348353 14.96921810
7.88359039 17.76242316 17.82014616
22.79820682 12.92023895 17.81944074
22.81671555 17.75693046 14.97219583
12.91117812 7.86798734 14.97306680
12.90357778 22.78572996 17.82215394
17.74587853 7.89687940 17.82335696
17.74250452 22.74487599 14.97001924
22.81462233 17.75397112 17.82363396
22.79096318 12.92331761 14.96757320
7.88682454 17.76340183 14.96832845
7.90628435 12.92394420 17.82023467
17.74888848 22.76337950 13.53644757
17.75242811 7.87882550 19.25683194
12.89962013 22.80316310 19.25578429
12.90549803 7.84912590 13.53972032
7.88431788 12.91806506 19.25345297
7.86955212 17.76900310 13.53482824
22.80451779 12.91901583 13.53390253
22.82911268 17.75795362 19.25718039
12.90692787 7.85532676 19.25781862
12.89646480 22.80356058 13.53684585
17.75135067 7.87304022 13.53872643
17.74886640 22.77020143 19.25435606
22.83385364 17.76423483 13.53906571
22.81859655 12.91341488 19.25305109
7.86311449 17.76708622 19.25340020
7.89246445 12.91705203 13.53595194
18.93614811 22.40235435 21.42793722
18.93415394 8.25360830 11.36502629
11.70706901 22.43678664 11.36442346
11.72834479 8.24696211 21.43197834
8.26042655 11.72732256 11.36467652
8.23546730 18.95121352 21.42734456
22.43258761 11.73085359 21.42549183
22.45215200 18.95101600 11.36779161
11.72308887 8.23132563 11.36634732
11.71653530 22.42554792 21.42974930
18.93423737 8.26620140 21.43038818
18.93908905 22.39412129 11.36444674
22.43191011 18.93556354 21.43083858
22.41163754 11.73815581 11.36172206
8.23651468 18.95963489 11.36345580
8.25478572 11.73252450 21.42652571
18.87625849 22.27453958 17.11130259
18.87540955 8.37642417 15.68226833
11.76445319 22.32305921 15.68219162
11.77927478 8.34704538 17.11339494
8.37930255 11.78855521 15.68100367
8.34842215 18.90041234 17.11041688
22.31030478 11.79261715 17.10857956
22.33434270 18.88618944 15.68401976
11.77895765 8.34563272 15.68363820
11.76551345 22.32158797 17.11201523
18.87592940 8.37751817 17.11160450
18.87691514 22.27422797 15.68178777
22.33219181 18.88445934 17.11362407
22.30692280 11.79407029 15.67881725
8.34869082 18.90114505 15.68065817
8.37822572 11.78908611 17.11043786
18.89779036 22.31333467 12.83590062
18.89659730 8.34003299 19.95803646
11.75262255 22.35170438 19.95870910
11.76123039 8.30814600 12.83745930
8.33699788 11.77175143 19.95652333
8.31409414 18.91998502 12.83445502
22.33626510 11.77784924 12.83272653
22.35981107 18.89803542 19.95963448
11.76279947 8.31583068 19.95976954
11.74582638 22.35963012 12.83525616
18.89400753 8.33491018 12.83612647
18.89506319 22.31741562 19.95723466
22.37162331 18.90759618 12.83806574
22.35151115 11.77244855 19.95552682
8.31388405 18.91398504 19.95649154
8.34186031 11.76841116 12.83520929
20.05217021 21.82060303 22.03711484
20.04720658 8.84136327 10.75534484
10.58458565 21.86446266 10.75511144
10.61460146 8.83514248 22.03503528
8.83685141 10.60764704 10.75543039
8.81658498 20.06698321 22.03840506
21.84230113 10.62048121 22.03628583
21.86584158 20.06538009 10.75870053
10.61020062 8.81915022 10.75679404
10.59973817 21.84525343 22.03976215
20.05040822 8.85141015 22.03186053
20.06257562 21.82328297 10.75748209
21.83963867 20.04604112 22.04071343
21.82509465 10.62434041 10.75191703
8.80578577 20.08347539 10.75348588
8.83663611 10.61829842 22.03922358
19.92524947 21.63696149 17.82369525
19.91830762 9.02398227 14.96993696
10.71370083 21.68641135 14.97102002
10.73623224 8.99622346 17.82435643
9.01626784 10.73787891 14.97055683
8.98612813 19.94958305 17.82285084
21.65673506 10.75331482 17.82077128
21.67917630 19.92529762 14.97306155
10.73559185 8.99360762 14.97169627
10.71679850 21.68238745 17.82377524
19.91967183 9.02527041 17.82230768
19.92812294 21.63806623 14.97163759
21.67463959 19.92190246 17.82511397
21.65223638 10.75429012 14.96831304
8.98424530 19.95299049 14.97038081
9.01566303 10.74004360 17.82293804
19.94115984 21.65610632 13.53822588
19.93187450 9.00951247 19.25584526
10.70898041 21.69389360 19.25761833
10.72475277 8.97748869 13.53803248
8.99952540 10.73049266 19.25660117
8.96955283 19.96398231 13.53699532
21.66565175 10.74337498 13.53466532
21.68681803 19.93164969 19.25854797
10.72606514 8.98336016 19.25799432
10.70259185 21.70213034 13.53749948
19.92907924 9.00677088 13.53638627
19.93572726 21.65377049 19.25735019
21.69613037 19.93899209 13.53976458
21.67417709 10.74117533 19.25444129
8.97341173 19.95707696 19.25641366
9.00073594 10.72600932 13.53702122
20.95069847 20.93712945 21.43046226
20.93993790 9.73011608 11.36321257
9.68899865 20.97998433 11.36548258
9.72012839 9.72028604 21.43025903
9.71829525 9.70859249 11.36508922
9.70129211 20.96359183 21.43012496
20.94895365 9.73200044 21.42715476
20.96705539 20.94856813 11.36747102
20.86581096 20.84589540 17.11346116
20.85034930 9.82457968 15.68042347
9.78016032 20.88807125 15.68245616
9.80845063 9.80095765 17.11251381
9.80827121 9.79957596 15.68263743
9.78179503 20.88569586 17.11225977
20.85183771 9.82482657 17.11034017
20.86757449 20.84751753 15.68364148
20.90169793 20.88204705 12.83801984
20.88350939 9.79483561 19.95593591
9.75916302 20.90691643 19.95882318
9.77940492 9.76944698 12.83617531
9.78122855 9.77657101 19.95857405
9.75161912 20.91738318 12.83597339
20.87770356 9.79387533 12.83405674
20.89129191 20.87461448 19.95933520
15.48191758 7.25035886 29.36844051
--------------------------------------------------------------------------------------------------------
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 1533500. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 17743. 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 0.0825: real time 0.0826
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 5.2967: real time 5.2969
SETDIJ: cpu time 0.1023: real time 0.1023
EDDAV: cpu time 214.3317: real time 214.3426
--------------------------------------------
LOOP: cpu time 219.7323: real time 219.7433
eigenvalue-minimisations : 1448
total energy-change (2. order) : 0.1068720E+05 (-0.2729097E+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 = 231567.36052012
-Hartree energ DENC = -256085.07811244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3127.26229803
PAW double counting = 26047.42515864 -26184.09143052
entropy T*S EENTRO = -0.01223446
eigenvalues EBANDS = -3262.36265646
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 10687.20496304 eV
energy without entropy = 10687.21719750 energy(sigma->0) = 10687.20904119
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 287.4383: real time 287.4482
--------------------------------------------
LOOP: cpu time 287.4378: real time 287.4477
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.8791287E+04 (-0.8129699E+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 = 231567.36052012
-Hartree energ DENC = -256085.07811244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3127.26229803
PAW double counting = 26047.42515864 -26184.09143052
entropy T*S EENTRO = -0.00216479
eigenvalues EBANDS = -12053.65956875
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1895.91812042 eV
energy without entropy = 1895.92028521 energy(sigma->0) = 1895.91884202
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 270.7420: real time 270.7514
--------------------------------------------
LOOP: cpu time 270.7423: real time 270.7518
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.3616132E+04 (-0.3487899E+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 = 231567.36052012
-Hartree energ DENC = -256085.07811244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3127.26229803
PAW double counting = 26047.42515864 -26184.09143052
entropy T*S EENTRO = 0.01891208
eigenvalues EBANDS = -15669.81262453
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1720.21385849 eV
energy without entropy = -1720.23277057 energy(sigma->0) = -1720.22016251
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 255.6159: real time 255.6251
--------------------------------------------
LOOP: cpu time 255.6159: real time 255.6251
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.4757407E+03 (-0.4352993E+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 = 231567.36052012
-Hartree energ DENC = -256085.07811244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3127.26229803
PAW double counting = 26047.42515864 -26184.09143052
entropy T*S EENTRO = -0.08765472
eigenvalues EBANDS = -16145.44674354
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2195.95454430 eV
energy without entropy = -2195.86688958 energy(sigma->0) = -2195.92532606
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 257.3493: real time 257.3575
CHARGE: cpu time 13.9845: real time 13.9848
MIXING: cpu time 0.1810: real time 0.1810
--------------------------------------------
LOOP: cpu time 271.5134: real time 271.5219
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.2520109E+02 (-0.2379237E+02)
number of electron 960.9998354 magnetization
augmentation part 23.6720635 magnetization
Broyden mixing:
rms(total) = 0.67734E+01 rms(broyden)= 0.67713E+01
rms(prec ) = 0.69529E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231567.36052012
-Hartree energ DENC = -256085.07811244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3127.26229803
PAW double counting = 26047.42515864 -26184.09143052
entropy T*S EENTRO = -0.30802850
eigenvalues EBANDS = -16170.42745912
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2221.15563366 eV
energy without entropy = -2220.84760516 energy(sigma->0) = -2221.05295750
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 5.3088: real time 5.3099
SETDIJ: cpu time 0.1158: real time 0.1158
EDDAV: cpu time 249.6259: real time 249.6337
CHARGE: cpu time 13.0201: real time 13.0204
MIXING: cpu time 0.2146: real time 0.2147
--------------------------------------------
LOOP: cpu time 268.2852: real time 268.2945
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.1017360E+03 (-0.1066209E+02)
number of electron 960.9998415 magnetization
augmentation part 22.6976410 magnetization
Broyden mixing:
rms(total) = 0.40017E+01 rms(broyden)= 0.40014E+01
rms(prec ) = 0.40952E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9233
1.9233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231567.36052012
-Hartree energ DENC = -257435.52908088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3184.07131235
PAW double counting = 47172.96122781 -47325.76895814
entropy T*S EENTRO = -0.11643158
eigenvalues EBANDS = -14759.09959833
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2119.41958852 eV
energy without entropy = -2119.30315693 energy(sigma->0) = -2119.38077799
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 5.0696: real time 5.0697
SETDIJ: cpu time 0.1186: real time 0.1186
EDDAV: cpu time 233.0574: real time 233.0656
CHARGE: cpu time 14.8197: real time 14.8205
MIXING: cpu time 0.1875: real time 0.1875
--------------------------------------------
LOOP: cpu time 253.2528: real time 253.2619
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.2836956E+02 (-0.1043893E+02)
number of electron 960.9998457 magnetization
augmentation part 21.8075104 magnetization
Broyden mixing:
rms(total) = 0.22145E+01 rms(broyden)= 0.22120E+01
rms(prec ) = 0.24477E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3714
2.1573 0.5856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231567.36052012
-Hartree energ DENC = -258719.85979031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3246.68506702
PAW double counting = 80906.94550749 -81071.61278281
entropy T*S EENTRO = -0.01516805
eigenvalues EBANDS = -13497.25480477
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2091.05003119 eV
energy without entropy = -2091.03486313 energy(sigma->0) = -2091.04497517
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 6.4558: real time 6.4559
SETDIJ: cpu time 0.7651: real time 0.7652
EDDAV: cpu time 287.2146: real time 287.2253
CHARGE: cpu time 17.9385: real time 17.9391
MIXING: cpu time 0.1955: real time 0.1955
--------------------------------------------
LOOP: cpu time 312.5695: real time 312.5810
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.7014420E+01 (-0.2942183E+01)
number of electron 960.9998505 magnetization
augmentation part 21.8131943 magnetization
Broyden mixing:
rms(total) = 0.28299E+01 rms(broyden)= 0.28238E+01
rms(prec ) = 0.33456E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0691
2.2401 0.7191 0.2482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231567.36052012
-Hartree energ DENC = -258976.59090279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3256.34998288
PAW double counting = 88793.98218790 -88959.10290899
entropy T*S EENTRO = -0.13876408
eigenvalues EBANDS = -13256.62598653
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2098.06445137 eV
energy without entropy = -2097.92568729 energy(sigma->0) = -2098.01819668
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 5.0560: real time 5.0562
SETDIJ: cpu time 0.1330: real time 0.1331
EDDAV: cpu time 276.0109: real time 276.0208
CHARGE: cpu time 20.0490: real time 20.0494
MIXING: cpu time 0.2725: real time 0.2725
--------------------------------------------
LOOP: cpu time 301.5215: real time 301.5320
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.1331084E+02 (-0.3246152E+01)
number of electron 960.9998465 magnetization
augmentation part 21.6052342 magnetization
Broyden mixing:
rms(total) = 0.18823E+01 rms(broyden)= 0.18757E+01
rms(prec ) = 0.21850E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8861
2.2707 0.7196 0.3635 0.1905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231567.36052012
-Hartree energ DENC = -259087.04409495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3259.22596664
PAW double counting = 91846.09050573 -92010.93048020
entropy T*S EENTRO = 0.01741541
eigenvalues EBANDS = -13136.17486278
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2084.75360991 eV
energy without entropy = -2084.77102532 energy(sigma->0) = -2084.75941505
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 5.3234: real time 5.3235
SETDIJ: cpu time 0.1137: real time 0.1137
EDDAV: cpu time 265.7343: real time 265.7437
CHARGE: cpu time 13.2694: real time 13.2698
MIXING: cpu time 0.2345: real time 0.2346
--------------------------------------------
LOOP: cpu time 284.6752: real time 284.6853
eigenvalue-minimisations : 1552
total energy-change (2. order) : 0.2575595E+01 (-0.1310008E+01)
number of electron 960.9998491 magnetization
augmentation part 21.4155673 magnetization
Broyden mixing:
rms(total) = 0.11685E+01 rms(broyden)= 0.11624E+01
rms(prec ) = 0.13295E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9464
2.3282 1.4505 0.5338 0.2618 0.1577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231567.36052012
-Hartree energ DENC = -259129.71207106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3259.92337230
PAW double counting = 92973.27392012 -93137.76877022
entropy T*S EENTRO = 0.01205282
eigenvalues EBANDS = -13091.96845907
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2082.17801486 eV
energy without entropy = -2082.19006768 energy(sigma->0) = -2082.18203247
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 5.0079: real time 5.0098
SETDIJ: cpu time 0.0993: real time 0.0993
EDDAV: cpu time 275.8529: real time 275.8624
CHARGE: cpu time 12.7855: real time 12.7858
MIXING: cpu time 0.2564: real time 0.2565
--------------------------------------------
LOOP: cpu time 294.0021: real time 294.0139
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.1165682E+01 (-0.1309800E+01)
number of electron 960.9998483 magnetization
augmentation part 21.4491275 magnetization
Broyden mixing:
rms(total) = 0.15481E+01 rms(broyden)= 0.15444E+01
rms(prec ) = 0.17880E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8900
2.3657 1.8050 0.5234 0.2816 0.2157 0.1486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231567.36052012
-Hartree energ DENC = -259162.29213336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3260.24823758
PAW double counting = 95918.67018770 -96081.19095074
entropy T*S EENTRO = 0.04713138
eigenvalues EBANDS = -13062.88811000
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2083.34369720 eV
energy without entropy = -2083.39082858 energy(sigma->0) = -2083.35940766
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 9.9991: real time 10.0003
SETDIJ: cpu time 0.1177: real time 0.1177
EDDAV: cpu time 264.0136: real time 264.0221
CHARGE: cpu time 19.3730: real time 19.3734
MIXING: cpu time 0.2694: real time 0.2694
--------------------------------------------
LOOP: cpu time 293.7728: real time 293.7829
eigenvalue-minimisations : 1528
total energy-change (2. order) : 0.2055876E+01 (-0.8644538E+00)
number of electron 960.9998475 magnetization
augmentation part 21.4707628 magnetization
Broyden mixing:
rms(total) = 0.92720E+00 rms(broyden)= 0.92267E+00
rms(prec ) = 0.10663E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8051
2.3687 1.8296 0.5821 0.2927 0.2766 0.1470 0.1391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231567.36052012
-Hartree energ DENC = -259170.32626057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3260.27720513
PAW double counting = 97092.32702125 -97253.88231003
entropy T*S EENTRO = 0.06084790
eigenvalues EBANDS = -13053.80626518
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2081.28782126 eV
energy without entropy = -2081.34866916 energy(sigma->0) = -2081.30810390
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 4.9483: real time 4.9490
SETDIJ: cpu time 0.1049: real time 0.1049
EDDAV: cpu time 254.1027: real time 254.1120
CHARGE: cpu time 15.9192: real time 15.9196
MIXING: cpu time 0.2681: real time 0.2681
--------------------------------------------
LOOP: cpu time 275.3432: real time 275.3535
eigenvalue-minimisations : 1472
total energy-change (2. order) : 0.7019871E+00 (-0.1736858E+00)
number of electron 960.9998482 magnetization
augmentation part 21.4210510 magnetization
Broyden mixing:
rms(total) = 0.38533E+00 rms(broyden)= 0.38323E+00
rms(prec ) = 0.42544E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8005
2.3185 1.9544 0.8067 0.5537 0.2708 0.1921 0.1604 0.1472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231567.36052012
-Hartree energ DENC = -259186.04821873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3260.34166003
PAW double counting = 97270.48169486 -97431.84877146
entropy T*S EENTRO = 0.05723182
eigenvalues EBANDS = -13037.63137091
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.58583415 eV
energy without entropy = -2080.64306597 energy(sigma->0) = -2080.60491142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 4.9757: real time 4.9758
SETDIJ: cpu time 0.1225: real time 0.1225
EDDAV: cpu time 252.5089: real time 252.5177
CHARGE: cpu time 13.0433: real time 13.0436
MIXING: cpu time 0.2768: real time 0.2769
--------------------------------------------
LOOP: cpu time 270.9271: real time 270.9366
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.4744673E-01 (-0.8427728E-01)
number of electron 960.9998482 magnetization
augmentation part 21.4148511 magnetization
Broyden mixing:
rms(total) = 0.46106E+00 rms(broyden)= 0.45993E+00
rms(prec ) = 0.54111E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7607
2.2454 2.0807 0.7527 0.7527 0.2914 0.2288 0.2100 0.1422 0.1422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231567.36052012
-Hartree energ DENC = -259206.94219040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3260.50488463
PAW double counting = 97424.38229373 -97585.39802966
entropy T*S EENTRO = 0.07221979
eigenvalues EBANDS = -13017.31439922
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.63328088 eV
energy without entropy = -2080.70550067 energy(sigma->0) = -2080.65735415
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 5.2393: real time 5.2395
SETDIJ: cpu time 0.0678: real time 0.0678
EDDAV: cpu time 254.1887: real time 254.1975
CHARGE: cpu time 13.3977: real time 13.3980
MIXING: cpu time 0.3606: real time 0.3606
--------------------------------------------
LOOP: cpu time 273.2543: real time 273.2635
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.9356071E-01 (-0.1042755E+00)
number of electron 960.9998477 magnetization
augmentation part 21.4566480 magnetization
Broyden mixing:
rms(total) = 0.53972E+00 rms(broyden)= 0.53875E+00
rms(prec ) = 0.60634E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7500
2.1307 2.1307 1.2670 0.5368 0.5368 0.2555 0.2079 0.1530 0.1409 0.1409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231567.36052012
-Hartree energ DENC = -259215.48140410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3260.64011767
PAW double counting = 97457.14737570 -97618.01528600
entropy T*S EENTRO = 0.06728485
eigenvalues EBANDS = -13008.95974853
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.53972017 eV
energy without entropy = -2080.60700502 energy(sigma->0) = -2080.56214845
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 5.2325: real time 5.2336
SETDIJ: cpu time 0.1138: real time 0.1138
EDDAV: cpu time 254.5111: real time 254.5198
CHARGE: cpu time 12.4244: real time 12.4246
MIXING: cpu time 0.3354: real time 0.3355
--------------------------------------------
LOOP: cpu time 272.6171: real time 272.6272
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.5865744E-01 (-0.3058954E+00)
number of electron 960.9998489 magnetization
augmentation part 21.3861470 magnetization
Broyden mixing:
rms(total) = 0.51969E+00 rms(broyden)= 0.51906E+00
rms(prec ) = 0.58393E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7507
2.1561 2.1561 1.1692 1.1692 0.5251 0.2719 0.1924 0.1924 0.1442 0.1402
0.1402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231567.36052012
-Hartree energ DENC = -259243.53325090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3261.02265520
PAW double counting = 97426.09098015 -97586.90924791
entropy T*S EENTRO = 0.17099853
eigenvalues EBANDS = -12981.50245292
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.59837761 eV
energy without entropy = -2080.76937614 energy(sigma->0) = -2080.65537712
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 4.8340: real time 4.8355
SETDIJ: cpu time 0.0713: real time 0.0713
EDDAV: cpu time 252.4990: real time 252.5090
CHARGE: cpu time 12.6850: real time 12.6854
MIXING: cpu time 0.3947: real time 0.3947
--------------------------------------------
LOOP: cpu time 270.4840: real time 270.4959
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.1533800E+00 (-0.1713149E+00)
number of electron 960.9998477 magnetization
augmentation part 21.4445997 magnetization
Broyden mixing:
rms(total) = 0.43470E+00 rms(broyden)= 0.43406E+00
rms(prec ) = 0.49060E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7232
2.1573 2.1573 1.5829 0.9269 0.5689 0.2789 0.2410 0.1919 0.1761 0.1393
0.1393 0.1184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231567.36052012
-Hartree energ DENC = -259258.25850347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3261.34328650
PAW double counting = 97383.78828269 -97544.52708819
entropy T*S EENTRO = 0.05666810
eigenvalues EBANDS = -12966.90958353
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.44499765 eV
energy without entropy = -2080.50166575 energy(sigma->0) = -2080.46388702
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 5.0427: real time 5.0428
SETDIJ: cpu time 0.1227: real time 0.1227
EDDAV: cpu time 244.7800: real time 244.7887
CHARGE: cpu time 15.4623: real time 15.4627
MIXING: cpu time 0.3806: real time 0.3806
--------------------------------------------
LOOP: cpu time 265.7882: real time 265.7976
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.3269355E-01 (-0.1146190E+00)
number of electron 960.9998487 magnetization
augmentation part 21.3914638 magnetization
Broyden mixing:
rms(total) = 0.30292E+00 rms(broyden)= 0.30243E+00
rms(prec ) = 0.34619E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7314
2.2304 2.2304 1.3182 1.3182 0.6023 0.6023 0.2619 0.2052 0.1912 0.1572
0.1392 0.1392 0.1126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231567.36052012
-Hartree energ DENC = -259276.93022402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3261.60453760
PAW double counting = 97360.91817492 -97521.62798805
entropy T*S EENTRO = 0.10831993
eigenvalues EBANDS = -12948.54706474
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.41230410 eV
energy without entropy = -2080.52062403 energy(sigma->0) = -2080.44841075
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 5.8842: real time 5.8844
SETDIJ: cpu time 0.0644: real time 0.0644
EDDAV: cpu time 237.8548: real time 237.8637
CHARGE: cpu time 14.2168: real time 14.2171
MIXING: cpu time 0.4045: real time 0.4045
--------------------------------------------
LOOP: cpu time 258.4247: real time 258.4341
eigenvalue-minimisations : 1352
total energy-change (2. order) :-0.3822023E-01 (-0.8861927E-01)
number of electron 960.9998478 magnetization
augmentation part 21.4409373 magnetization
Broyden mixing:
rms(total) = 0.43323E+00 rms(broyden)= 0.43288E+00
rms(prec ) = 0.48963E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7090
2.2950 2.2950 1.5125 1.0746 0.7516 0.6287 0.2652 0.2145 0.1944 0.1671
0.1437 0.1437 0.1433 0.0965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231567.36052012
-Hartree energ DENC = -259291.58380899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3261.87096267
PAW double counting = 97332.13884121 -97492.79092819
entropy T*S EENTRO = 0.05616130
eigenvalues EBANDS = -12934.20369258
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.45052433 eV
energy without entropy = -2080.50668563 energy(sigma->0) = -2080.46924476
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 4.9240: real time 4.9242
SETDIJ: cpu time 0.1013: real time 0.1013
EDDAV: cpu time 242.4059: real time 242.4144
CHARGE: cpu time 12.6209: real time 12.6212
MIXING: cpu time 0.3649: real time 0.3649
--------------------------------------------
LOOP: cpu time 260.4171: real time 260.4260
eigenvalue-minimisations : 1352
total energy-change (2. order) : 0.7280280E-01 (-0.2377735E-01)
number of electron 960.9998482 magnetization
augmentation part 21.4157433 magnetization
Broyden mixing:
rms(total) = 0.11217E+00 rms(broyden)= 0.11183E+00
rms(prec ) = 0.13047E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7148
2.3697 2.3697 1.6177 0.9905 0.9905 0.5682 0.4620 0.2596 0.2063 0.1803
0.1803 0.1438 0.1438 0.1384 0.1013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231567.36052012
-Hartree energ DENC = -259308.45082966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3262.11886238
PAW double counting = 97315.69119693 -97476.31304933
entropy T*S EENTRO = 0.04533543
eigenvalues EBANDS = -12917.53117751
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.37772152 eV
energy without entropy = -2080.42305695 energy(sigma->0) = -2080.39283333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 5.0440: real time 5.0442
SETDIJ: cpu time 0.1433: real time 0.1433
EDDAV: cpu time 238.4731: real time 238.4814
CHARGE: cpu time 15.7945: real time 15.7949
MIXING: cpu time 0.3903: real time 0.3903
--------------------------------------------
LOOP: cpu time 259.8451: real time 259.8540
eigenvalue-minimisations : 1352
total energy-change (2. order) :-0.2822843E-01 (-0.1444225E-01)
number of electron 960.9998485 magnetization
augmentation part 21.3934579 magnetization
Broyden mixing:
rms(total) = 0.19458E+00 rms(broyden)= 0.19431E+00
rms(prec ) = 0.22287E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7320
2.4426 2.4426 1.4553 1.4553 1.0456 0.7839 0.5650 0.2643 0.2046 0.2046
0.1724 0.1600 0.1415 0.1415 0.1318 0.1012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231567.36052012
-Hartree energ DENC = -259328.37794939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3262.39946342
PAW double counting = 97299.48730498 -97460.08590943
entropy T*S EENTRO = 0.07935260
eigenvalues EBANDS = -12897.97015238
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.40594996 eV
energy without entropy = -2080.48530256 energy(sigma->0) = -2080.43240083
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 6.0570: real time 6.0573
SETDIJ: cpu time 0.0972: real time 0.0971
EDDAV: cpu time 239.1383: real time 239.1498
CHARGE: cpu time 16.3982: real time 16.3986
MIXING: cpu time 0.4867: real time 0.4867
--------------------------------------------
LOOP: cpu time 262.1773: real time 262.1894
eigenvalue-minimisations : 1328
total energy-change (2. order) :-0.2899427E-02 (-0.3970864E-02)
number of electron 960.9998484 magnetization
augmentation part 21.3959544 magnetization
Broyden mixing:
rms(total) = 0.10735E+00 rms(broyden)= 0.10722E+00
rms(prec ) = 0.12544E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7261
2.5546 2.5546 1.7144 1.2402 1.2402 0.6522 0.6303 0.2693 0.2224 0.2224
0.1879 0.1879 0.1531 0.1412 0.1412 0.1311 0.1011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231567.36052012
-Hartree energ DENC = -259351.48563264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3262.73845090
PAW double counting = 97277.69510800 -97438.27548107
entropy T*S EENTRO = 0.06509758
eigenvalues EBANDS = -12875.20833240
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.40884939 eV
energy without entropy = -2080.47394697 energy(sigma->0) = -2080.43054858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 5.1106: real time 5.1107
SETDIJ: cpu time 0.1205: real time 0.1205
EDDAV: cpu time 236.7791: real time 236.7872
CHARGE: cpu time 17.8230: real time 17.8235
MIXING: cpu time 0.4610: real time 0.4610
--------------------------------------------
LOOP: cpu time 260.2943: real time 260.3030
eigenvalue-minimisations : 1352
total energy-change (2. order) :-0.3597278E-01 (-0.2286185E-02)
number of electron 960.9998486 magnetization
augmentation part 21.3804559 magnetization
Broyden mixing:
rms(total) = 0.27547E+00 rms(broyden)= 0.27540E+00
rms(prec ) = 0.31117E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7498
2.7173 2.7173 1.8028 1.2795 1.2795 0.7370 0.7370 0.5491 0.2629 0.2102
0.1931 0.1931 0.1013 0.1583 0.1462 0.1462 0.1402 0.1262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231567.36052012
-Hartree energ DENC = -259367.34507527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3262.95302133
PAW double counting = 97259.79660537 -97420.36508718
entropy T*S EENTRO = 0.10313541
eigenvalues EBANDS = -12859.64936207
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.44482217 eV
energy without entropy = -2080.54795758 energy(sigma->0) = -2080.47920064
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 5.1727: real time 5.1735
SETDIJ: cpu time 0.1160: real time 0.1160
EDDAV: cpu time 232.6717: real time 232.6813
CHARGE: cpu time 12.7617: real time 12.7621
MIXING: cpu time 0.4702: real time 0.4702
--------------------------------------------
LOOP: cpu time 251.1923: real time 251.2030
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.3713876E-02 (-0.2118275E-02)
number of electron 960.9998484 magnetization
augmentation part 21.3895937 magnetization
Broyden mixing:
rms(total) = 0.11838E+00 rms(broyden)= 0.11827E+00
rms(prec ) = 0.13508E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7514
3.0471 2.6366 1.8178 1.3543 1.3543 0.8183 0.8183 0.5578 0.2671 0.2171
0.2171 0.1808 0.1808 0.1013 0.1478 0.1478 0.1465 0.1390 0.1269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231567.36052012
-Hartree energ DENC = -259391.77539698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.27047977
PAW double counting = 97220.22268182 -97380.76997958
entropy T*S EENTRO = 0.06598578
eigenvalues EBANDS = -12835.52424710
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.44853604 eV
energy without entropy = -2080.51452182 energy(sigma->0) = -2080.47053130
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 4.9039: real time 4.9047
SETDIJ: cpu time 0.1233: real time 0.1233
EDDAV: cpu time 231.6123: real time 231.6203
CHARGE: cpu time 20.2707: real time 20.2712
MIXING: cpu time 0.5318: real time 0.5318
--------------------------------------------
LOOP: cpu time 257.4419: real time 257.4514
eigenvalue-minimisations : 1320
total energy-change (2. order) :-0.1439727E-01 (-0.1748102E-02)
number of electron 960.9998484 magnetization
augmentation part 21.3910583 magnetization
Broyden mixing:
rms(total) = 0.64948E-01 rms(broyden)= 0.64833E-01
rms(prec ) = 0.74585E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7787
3.3877 2.5969 1.7497 1.7497 1.2951 0.9360 0.9360 0.5421 0.5421 0.2605
0.2172 0.1922 0.1922 0.1698 0.1013 0.1524 0.1442 0.1442 0.1388 0.1257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231567.36052012
-Hartree energ DENC = -259405.44296905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.42643854
PAW double counting = 97201.76203898 -97362.29809928
entropy T*S EENTRO = 0.05843939
eigenvalues EBANDS = -12822.03072215
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.46293332 eV
energy without entropy = -2080.52137271 energy(sigma->0) = -2080.48241311
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 5.0315: real time 5.0316
SETDIJ: cpu time 0.0954: real time 0.0954
EDDAV: cpu time 230.9175: real time 230.9251
CHARGE: cpu time 13.6851: real time 13.6854
MIXING: cpu time 0.6899: real time 0.6899
--------------------------------------------
LOOP: cpu time 250.4193: real time 250.4275
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.2316680E-01 (-0.8515290E-03)
number of electron 960.9998484 magnetization
augmentation part 21.3920365 magnetization
Broyden mixing:
rms(total) = 0.38203E-01 rms(broyden)= 0.38098E-01
rms(prec ) = 0.44918E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7892
3.7862 2.5565 1.9413 1.9413 1.1536 0.9954 0.9954 0.5836 0.5836 0.2618
0.2092 0.2092 0.1952 0.1952 0.1013 0.1655 0.1457 0.1457 0.1437 0.1385
0.1261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231567.36052012
-Hartree energ DENC = -259418.76661050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.52147785
PAW double counting = 97188.76722307 -97349.29809219
entropy T*S EENTRO = 0.05353606
eigenvalues EBANDS = -12808.82557466
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.48610012 eV
energy without entropy = -2080.53963617 energy(sigma->0) = -2080.50394547
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 5.6168: real time 5.6170
SETDIJ: cpu time 0.1289: real time 0.1289
EDDAV: cpu time 235.4798: real time 235.4880
CHARGE: cpu time 13.6357: real time 13.6361
MIXING: cpu time 0.6583: real time 0.6584
--------------------------------------------
LOOP: cpu time 255.5196: real time 255.5283
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.1480982E-01 (-0.1536959E-02)
number of electron 960.9998484 magnetization
augmentation part 21.3857632 magnetization
Broyden mixing:
rms(total) = 0.91475E-01 rms(broyden)= 0.91432E-01
rms(prec ) = 0.10365E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8134
4.3157 2.5420 2.0401 2.0401 1.1086 1.1086 0.8043 0.8043 0.5883 0.5449
0.2609 0.2161 0.1937 0.1937 0.1013 0.1753 0.1579 0.1482 0.1443 0.1443
0.1255 0.1358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231567.36052012
-Hartree energ DENC = -259427.52091240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.58257837
PAW double counting = 97181.20754709 -97341.73647629
entropy T*S EENTRO = 0.06339671
eigenvalues EBANDS = -12800.15898366
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.50090994 eV
energy without entropy = -2080.56430664 energy(sigma->0) = -2080.52204217
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 5.1599: real time 5.1601
SETDIJ: cpu time 0.1257: real time 0.1257
EDDAV: cpu time 242.7883: real time 242.7968
CHARGE: cpu time 13.9257: real time 13.9263
MIXING: cpu time 0.7251: real time 0.7251
--------------------------------------------
LOOP: cpu time 262.7247: real time 262.7340
eigenvalue-minimisations : 1336
total energy-change (2. order) :-0.1005622E-01 (-0.1501678E-02)
number of electron 960.9998483 magnetization
augmentation part 21.3909824 magnetization
Broyden mixing:
rms(total) = 0.26761E-01 rms(broyden)= 0.26628E-01
rms(prec ) = 0.30504E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8446
5.1203 2.5087 2.0904 2.0904 1.2283 1.2283 0.9084 0.9084 0.5831 0.5831
0.2613 0.2117 0.2117 0.1889 0.1889 0.1013 0.1638 0.1254 0.1542 0.1439
0.1439 0.1457 0.1354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231567.36052012
-Hartree energ DENC = -259435.59184877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.63840222
PAW double counting = 97168.03525711 -97328.56447526
entropy T*S EENTRO = 0.05123267
eigenvalues EBANDS = -12792.14147438
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.51096616 eV
energy without entropy = -2080.56219883 energy(sigma->0) = -2080.52804372
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 5.1499: real time 5.1501
SETDIJ: cpu time 0.1193: real time 0.1193
EDDAV: cpu time 239.7675: real time 239.7763
CHARGE: cpu time 13.3069: real time 13.3072
MIXING: cpu time 0.8433: real time 0.8433
--------------------------------------------
LOOP: cpu time 259.1869: real time 259.1962
eigenvalue-minimisations : 1352
total energy-change (2. order) :-0.8468616E-02 (-0.1786752E-03)
number of electron 960.9998483 magnetization
augmentation part 21.3936222 magnetization
Broyden mixing:
rms(total) = 0.43098E-01 rms(broyden)= 0.43050E-01
rms(prec ) = 0.48838E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8538
5.5078 2.5111 2.0707 2.0707 1.2749 1.2749 0.9464 0.9464 0.6571 0.5763
0.4837 0.2608 0.2166 0.1980 0.1893 0.1893 0.1013 0.1686 0.1255 0.1532
0.1442 0.1442 0.1449 0.1350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231567.36052012
-Hartree energ DENC = -259441.73475137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.67898687
PAW double counting = 97158.16783086 -97318.69754015
entropy T*S EENTRO = 0.04627354
eigenvalues EBANDS = -12786.04217477
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.51943478 eV
energy without entropy = -2080.56570832 energy(sigma->0) = -2080.53485929
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 5.2365: real time 5.2366
SETDIJ: cpu time 0.1269: real time 0.1269
EDDAV: cpu time 243.2019: real time 243.2102
CHARGE: cpu time 19.2273: real time 19.2277
MIXING: cpu time 0.6779: real time 0.6779
--------------------------------------------
LOOP: cpu time 268.4705: real time 268.4793
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.7666435E-02 (-0.1798992E-03)
number of electron 960.9998483 magnetization
augmentation part 21.3911124 magnetization
Broyden mixing:
rms(total) = 0.21234E-01 rms(broyden)= 0.21200E-01
rms(prec ) = 0.24428E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8916
6.2795 2.6067 2.0204 1.8858 1.8858 1.2305 1.0396 1.0396 0.8285 0.5682
0.5682 0.2610 0.2163 0.2010 0.1892 0.1892 0.1013 0.1737 0.1633 0.1255
0.1445 0.1445 0.1463 0.1463 0.1349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231567.36052012
-Hartree energ DENC = -259444.69628736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.68106257
PAW double counting = 97155.79400737 -97316.32580613
entropy T*S EENTRO = 0.04875205
eigenvalues EBANDS = -12783.09076997
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.52710121 eV
energy without entropy = -2080.57585326 energy(sigma->0) = -2080.54335189
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 5.0827: real time 5.0828
SETDIJ: cpu time 0.1195: real time 0.1195
EDDAV: cpu time 234.9153: real time 234.9238
CHARGE: cpu time 13.3036: real time 13.3039
MIXING: cpu time 0.7109: real time 0.7109
--------------------------------------------
LOOP: cpu time 254.1319: real time 254.1409
eigenvalue-minimisations : 1352
total energy-change (2. order) :-0.1038525E-01 (-0.6989287E-04)
number of electron 960.9998483 magnetization
augmentation part 21.3907443 magnetization
Broyden mixing:
rms(total) = 0.12400E-01 rms(broyden)= 0.12372E-01
rms(prec ) = 0.14212E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8913
6.5135 2.6540 2.1744 1.9481 1.9481 1.0781 1.0781 1.0653 0.8415 0.5701
0.5701 0.3981 0.2610 0.2153 0.2040 0.1900 0.1900 0.1013 0.1684 0.1608
0.1255 0.1442 0.1442 0.1495 0.1445 0.1349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231567.36052012
-Hartree energ DENC = -259448.09898457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.67214388
PAW double counting = 97153.84310604 -97314.37773079
entropy T*S EENTRO = 0.04854564
eigenvalues EBANDS = -12779.68650690
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.53748646 eV
energy without entropy = -2080.58603210 energy(sigma->0) = -2080.55366834
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
POTLOK: cpu time 4.9402: real time 4.9426
SETDIJ: cpu time 0.0862: real time 0.0862
EDDAV: cpu time 220.8481: real time 220.8560
CHARGE: cpu time 21.2117: real time 21.2123
MIXING: cpu time 0.9150: real time 0.9151
--------------------------------------------
LOOP: cpu time 248.0013: real time 248.0122
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.4532092E-02 (-0.3291553E-04)
number of electron 960.9998483 magnetization
augmentation part 21.3900176 magnetization
Broyden mixing:
rms(total) = 0.91368E-02 rms(broyden)= 0.91094E-02
rms(prec ) = 0.10666E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9368
7.1279 2.9741 2.3139 2.0463 2.0463 1.1741 1.1741 1.0052 0.9004 0.9004
0.5677 0.5677 0.2610 0.2161 0.2016 0.1907 0.1907 0.1013 0.1738 0.1654
0.1255 0.1583 0.1348 0.1446 0.1446 0.1439 0.1439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231567.36052012
-Hartree energ DENC = -259448.92014964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.66290765
PAW double counting = 97155.31898056 -97315.85392867
entropy T*S EENTRO = 0.04928819
eigenvalues EBANDS = -12778.86105689
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.54201855 eV
energy without entropy = -2080.59130674 energy(sigma->0) = -2080.55844795
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
POTLOK: cpu time 5.4084: real time 5.4090
SETDIJ: cpu time 0.1186: real time 0.1186
EDDAV: cpu time 212.0274: real time 212.0353
CHARGE: cpu time 18.1432: real time 18.1436
MIXING: cpu time 0.9476: real time 0.9476
--------------------------------------------
LOOP: cpu time 236.6453: real time 236.6541
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.8618042E-02 (-0.5227463E-04)
number of electron 960.9998483 magnetization
augmentation part 21.3906068 magnetization
Broyden mixing:
rms(total) = 0.11114E-01 rms(broyden)= 0.11105E-01
rms(prec ) = 0.12592E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9249
7.2658 3.0825 2.3318 2.0534 2.0534 1.2063 1.2063 0.9444 0.9444 0.9198
0.5670 0.5670 0.2610 0.2610 0.2128 0.2101 0.1897 0.1897 0.1013 0.1712
0.1683 0.1255 0.1348 0.1444 0.1444 0.1531 0.1446 0.1446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231567.36052012
-Hartree energ DENC = -259450.11078585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.63782026
PAW double counting = 97159.57487055 -97320.10934061
entropy T*S EENTRO = 0.04815798
eigenvalues EBANDS = -12777.65329917
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.55063659 eV
energy without entropy = -2080.59879458 energy(sigma->0) = -2080.56668925
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
POTLOK: cpu time 5.3223: real time 5.3225
SETDIJ: cpu time 0.1130: real time 0.1130
EDDAV: cpu time 211.3849: real time 211.3935
CHARGE: cpu time 15.2961: real time 15.2965
MIXING: cpu time 0.8749: real time 0.8750
--------------------------------------------
LOOP: cpu time 232.9912: real time 233.0003
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.1797307E-02 (-0.1253558E-04)
number of electron 960.9998483 magnetization
augmentation part 21.3901006 magnetization
Broyden mixing:
rms(total) = 0.56667E-02 rms(broyden)= 0.56544E-02
rms(prec ) = 0.65177E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9643
7.6748 3.5189 2.3520 1.8800 1.8800 1.8802 1.1021 1.1021 1.0487 0.8627
0.8627 0.5702 0.5702 0.2610 0.2155 0.2052 0.1910 0.1910 0.1013 0.1775
0.1715 0.1255 0.1580 0.1541 0.1444 0.1444 0.1348 0.1430 0.1430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231567.36052012
-Hartree energ DENC = -259450.28394503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.63172506
PAW double counting = 97160.59154206 -97321.12580457
entropy T*S EENTRO = 0.04873860
eigenvalues EBANDS = -12777.47663027
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.55243390 eV
energy without entropy = -2080.60117250 energy(sigma->0) = -2080.56868010
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
POTLOK: cpu time 5.2060: real time 5.2062
SETDIJ: cpu time 0.1166: real time 0.1166
EDDAV: cpu time 199.3113: real time 199.3188
CHARGE: cpu time 12.7217: real time 12.7220
MIXING: cpu time 0.9591: real time 0.9592
--------------------------------------------
LOOP: cpu time 218.3146: real time 218.3227
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.4678264E-02 (-0.2309026E-04)
number of electron 960.9998484 magnetization
augmentation part 21.3896464 magnetization
Broyden mixing:
rms(total) = 0.48932E-02 rms(broyden)= 0.48819E-02
rms(prec ) = 0.55723E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9643
7.8539 3.7514 2.3543 2.0469 1.9654 1.9654 1.1362 1.1362 0.9409 0.9409
0.8174 0.5707 0.5707 0.2610 0.2200 0.2200 0.1986 0.1986 0.1013 0.1832
0.1807 0.1683 0.1255 0.1609 0.1444 0.1444 0.1348 0.1504 0.1440 0.1424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231567.36052012
-Hartree energ DENC = -259450.44887578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.61336439
PAW double counting = 97162.63911191 -97323.17211204
entropy T*S EENTRO = 0.04940410
eigenvalues EBANDS = -12777.29994499
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.55711216 eV
energy without entropy = -2080.60651626 energy(sigma->0) = -2080.57358020
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
POTLOK: cpu time 6.7245: real time 6.7247
SETDIJ: cpu time 0.0900: real time 0.0900
EDDAV: cpu time 206.6614: real time 206.6691
CHARGE: cpu time 13.2074: real time 13.2077
MIXING: cpu time 1.0816: real time 1.0817
--------------------------------------------
LOOP: cpu time 227.7649: real time 227.7733
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.1048838E-02 (-0.7231918E-05)
number of electron 960.9998483 magnetization
augmentation part 21.3901923 magnetization
Broyden mixing:
rms(total) = 0.51032E-02 rms(broyden)= 0.50955E-02
rms(prec ) = 0.57474E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9917
8.2002 4.0959 2.3164 2.1176 2.1176 2.0189 1.2176 1.1204 1.1204 0.8577
0.8577 0.7400 0.5681 0.5681 0.2610 0.2160 0.1013 0.2036 0.1889 0.1889
0.1917 0.1698 0.1255 0.1633 0.1597 0.1445 0.1445 0.1348 0.1452 0.1452
0.1418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231567.36052012
-Hartree energ DENC = -259450.43486676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.60886750
PAW double counting = 97162.68155284 -97323.21442081
entropy T*S EENTRO = 0.04851718
eigenvalues EBANDS = -12777.30975120
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.55816100 eV
energy without entropy = -2080.60667818 energy(sigma->0) = -2080.57433340
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
POTLOK: cpu time 5.3218: real time 5.3219
SETDIJ: cpu time 0.1140: real time 0.1139
EDDAV: cpu time 202.1048: real time 202.1115
CHARGE: cpu time 18.5974: real time 18.5977
MIXING: cpu time 0.9617: real time 0.9617
--------------------------------------------
LOOP: cpu time 227.0995: real time 227.1067
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.1603613E-02 (-0.8069969E-05)
number of electron 960.9998484 magnetization
augmentation part 21.3890568 magnetization
Broyden mixing:
rms(total) = 0.11248E-01 rms(broyden)= 0.11240E-01
rms(prec ) = 0.12647E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0080
8.6023 4.5500 2.3015 2.3015 2.1117 2.1117 1.1628 1.1628 1.0815 0.9523
0.9523 0.8337 0.5686 0.5686 0.2610 0.2160 0.1013 0.2045 0.1947 0.1912
0.1912 0.1731 0.1731 0.1255 0.1592 0.1442 0.1442 0.1513 0.1348 0.1448
0.1448 0.1383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231567.36052012
-Hartree energ DENC = -259450.55471063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.60635333
PAW double counting = 97161.46874883 -97322.00156807
entropy T*S EENTRO = 0.05021311
eigenvalues EBANDS = -12777.19074144
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.55976462 eV
energy without entropy = -2080.60997773 energy(sigma->0) = -2080.57650232
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
POTLOK: cpu time 5.1564: real time 5.1566
SETDIJ: cpu time 0.1195: real time 0.1195
EDDAV: cpu time 184.3456: real time 184.3530
CHARGE: cpu time 13.0921: real time 13.0924
MIXING: cpu time 1.0208: real time 1.0208
--------------------------------------------
LOOP: cpu time 203.7344: real time 203.7423
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.6942890E-03 (-0.3377103E-05)
number of electron 960.9998483 magnetization
augmentation part 21.3897108 magnetization
Broyden mixing:
rms(total) = 0.19783E-02 rms(broyden)= 0.19667E-02
rms(prec ) = 0.22479E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0055
8.7368 4.7052 2.4264 2.4264 2.0167 1.8803 1.3815 1.1500 1.1500 0.9374
0.9374 0.7826 0.5669 0.5669 0.5265 0.2610 0.2157 0.1013 0.2048 0.1963
0.1900 0.1900 0.1740 0.1714 0.1255 0.1560 0.1560 0.1443 0.1443 0.1349
0.1432 0.1432 0.1383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231567.36052012
-Hartree energ DENC = -259450.52307054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.60426876
PAW double counting = 97160.41085200 -97320.94369121
entropy T*S EENTRO = 0.04916384
eigenvalues EBANDS = -12777.21992200
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.56045890 eV
energy without entropy = -2080.60962274 energy(sigma->0) = -2080.57684685
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
POTLOK: cpu time 5.1249: real time 5.1264
SETDIJ: cpu time 0.1058: real time 0.1058
EDDAV: cpu time 166.3049: real time 166.3129
CHARGE: cpu time 13.9252: real time 13.9256
MIXING: cpu time 1.2328: real time 1.2329
--------------------------------------------
LOOP: cpu time 186.6937: real time 186.7036
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.3438836E-03 (-0.7281653E-06)
number of electron 960.9998484 magnetization
augmentation part 21.3895112 magnetization
Broyden mixing:
rms(total) = 0.45667E-02 rms(broyden)= 0.45656E-02
rms(prec ) = 0.51344E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0323
8.9954 5.0533 2.5598 2.5598 2.0252 1.8237 1.8237 1.1252 1.1252 0.9409
0.9409 0.9093 0.9093 0.5685 0.5685 0.2610 0.2159 0.1013 0.2026 0.2026
0.1904 0.1904 0.1809 0.1719 0.1704 0.1255 0.1551 0.1551 0.1443 0.1443
0.1434 0.1434 0.1349 0.1369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231567.36052012
-Hartree energ DENC = -259450.51876303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.60419864
PAW double counting = 97160.00904114 -97320.54178757
entropy T*S EENTRO = 0.04944085
eigenvalues EBANDS = -12777.22487306
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.56080279 eV
energy without entropy = -2080.61024364 energy(sigma->0) = -2080.57728307
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
POTLOK: cpu time 5.4620: real time 5.4622
SETDIJ: cpu time 0.1249: real time 0.1249
EDDAV: cpu time 172.7281: real time 172.7348
CHARGE: cpu time 13.9469: real time 13.9473
MIXING: cpu time 1.2298: real time 1.2298
--------------------------------------------
LOOP: cpu time 193.4918: real time 193.4989
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.3873631E-03 (-0.5512702E-06)
number of electron 960.9998483 magnetization
augmentation part 21.3898323 magnetization
Broyden mixing:
rms(total) = 0.47114E-03 rms(broyden)= 0.45613E-03
rms(prec ) = 0.54869E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0307
9.0787 5.1640 2.6006 2.6006 2.0158 1.9009 1.9009 1.1350 1.1350 1.0016
1.0016 0.8460 0.8460 0.5691 0.5691 0.5392 0.2610 0.2156 0.1013 0.2071
0.1992 0.1910 0.1910 0.1810 0.1706 0.1706 0.1255 0.1551 0.1551 0.1443
0.1443 0.1432 0.1432 0.1349 0.1372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231567.36052012
-Hartree energ DENC = -259450.45965725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.60389658
PAW double counting = 97159.38964636 -97319.92226272
entropy T*S EENTRO = 0.04892670
eigenvalues EBANDS = -12777.28368006
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.56119015 eV
energy without entropy = -2080.61011685 energy(sigma->0) = -2080.57749905
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
POTLOK: cpu time 5.4102: real time 5.4104
SETDIJ: cpu time 0.1259: real time 0.1259
EDDAV: cpu time 159.7843: real time 159.7898
CHARGE: cpu time 13.6515: real time 13.6518
MIXING: cpu time 1.3165: real time 1.3165
--------------------------------------------
LOOP: cpu time 180.2883: real time 180.2944
eigenvalue-minimisations : 772
total energy-change (2. order) :-0.1839893E-03 (-0.1759955E-06)
number of electron 960.9998484 magnetization
augmentation part 21.3895974 magnetization
Broyden mixing:
rms(total) = 0.32603E-02 rms(broyden)= 0.32594E-02
rms(prec ) = 0.36660E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0398
9.1862 5.3427 2.6553 2.6553 2.0768 2.0768 1.8228 1.2347 1.1407 1.1407
0.9685 0.9685 0.8360 0.8360 0.5687 0.5687 0.2610 0.2156 0.1013 0.2072
0.1971 0.1971 0.1887 0.1887 0.1727 0.1727 0.1684 0.1255 0.1549 0.1549
0.1443 0.1443 0.1433 0.1433 0.1349 0.1371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231567.36052012
-Hartree energ DENC = -259450.45518541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.60395980
PAW double counting = 97159.39140774 -97319.92392996
entropy T*S EENTRO = 0.04928223
eigenvalues EBANDS = -12777.28884878
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.56137414 eV
energy without entropy = -2080.61065637 energy(sigma->0) = -2080.57780155
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
POTLOK: cpu time 5.2167: real time 5.2170
SETDIJ: cpu time 0.1125: real time 0.1125
EDDAV: cpu time 161.3187: real time 161.3263
CHARGE: cpu time 17.4371: real time 17.4378
MIXING: cpu time 2.5796: real time 2.5797
--------------------------------------------
LOOP: cpu time 186.6646: real time 186.6733
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.1717339E-03 (-0.1107184E-06)
number of electron 960.9998483 magnetization
augmentation part 21.3898875 magnetization
Broyden mixing:
rms(total) = 0.88524E-03 rms(broyden)= 0.88000E-03
rms(prec ) = 0.10007E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0336
9.2245 5.4474 2.7089 2.7089 2.0995 2.0995 1.7809 1.1334 1.1334 1.1254
1.1254 0.9192 0.9192 0.8351 0.5688 0.5688 0.4965 0.2610 0.2158 0.1013
0.2059 0.2028 0.1907 0.1907 0.1848 0.1750 0.1687 0.1687 0.1255 0.1548
0.1548 0.1443 0.1443 0.1433 0.1433 0.1349 0.1370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231567.36052012
-Hartree energ DENC = -259450.40389420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.60368907
PAW double counting = 97159.31054518 -97319.84297419
entropy T*S EENTRO = 0.04884020
eigenvalues EBANDS = -12777.33969218
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.56154587 eV
energy without entropy = -2080.61038608 energy(sigma->0) = -2080.57782594
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
POTLOK: cpu time 5.1731: real time 5.1740
SETDIJ: cpu time 0.1209: real time 0.1209
EDDAV: cpu time 155.2180: real time 155.2236
CHARGE: cpu time 13.9633: real time 13.9637
MIXING: cpu time 1.4950: real time 1.4951
--------------------------------------------
LOOP: cpu time 175.9704: real time 175.9773
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.7027661E-04 ( 0.2210254E-07)
number of electron 960.9998483 magnetization
augmentation part 21.3897687 magnetization
Broyden mixing:
rms(total) = 0.86686E-03 rms(broyden)= 0.86599E-03
rms(prec ) = 0.97637E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0507
9.2840 5.6812 3.0912 2.5714 2.1570 2.1570 1.7078 1.7078 1.1312 1.1312
1.0175 1.0175 0.8904 0.8904 0.8309 0.5686 0.5686 0.2610 0.2158 0.1013
0.2055 0.2039 0.1916 0.1916 0.1844 0.1844 0.1694 0.1694 0.1255 0.1626
0.1545 0.1545 0.1443 0.1443 0.1433 0.1433 0.1349 0.1371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231567.36052012
-Hartree energ DENC = -259450.39987777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.60385567
PAW double counting = 97159.28425931 -97319.81667953
entropy T*S EENTRO = 0.04901911
eigenvalues EBANDS = -12777.34413319
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.56161615 eV
energy without entropy = -2080.61063526 energy(sigma->0) = -2080.57795585
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
POTLOK: cpu time 5.6676: real time 5.6678
SETDIJ: cpu time 0.1263: real time 0.1263
EDDAV: cpu time 154.4720: real time 154.4774
CHARGE: cpu time 14.3138: real time 14.3142
MIXING: cpu time 1.5290: real time 1.5291
--------------------------------------------
LOOP: cpu time 176.1088: real time 176.1148
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.8505362E-04 ( 0.3941063E-07)
number of electron 960.9998483 magnetization
augmentation part 21.3898733 magnetization
Broyden mixing:
rms(total) = 0.73935E-03 rms(broyden)= 0.73835E-03
rms(prec ) = 0.83668E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0380
9.3013 5.7308 3.2017 2.5296 2.1466 2.1466 1.7500 1.7500 1.1282 1.1282
0.9500 0.9500 0.9451 0.9451 0.8800 0.5686 0.5686 0.3413 0.2610 0.2157
0.1013 0.2071 0.2017 0.1933 0.1899 0.1899 0.1755 0.1755 0.1255 0.1656
0.1635 0.1545 0.1545 0.1443 0.1443 0.1433 0.1433 0.1349 0.1370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231567.36052012
-Hartree energ DENC = -259450.37304441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.60399020
PAW double counting = 97159.17013618 -97319.70256872
entropy T*S EENTRO = 0.04886238
eigenvalues EBANDS = -12777.37101709
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.56170120 eV
energy without entropy = -2080.61056359 energy(sigma->0) = -2080.57798867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
POTLOK: cpu time 5.4936: real time 5.4940
SETDIJ: cpu time 0.1266: real time 0.1266
EDDAV: cpu time 148.9021: real time 148.9076
CHARGE: cpu time 13.7341: real time 13.7344
MIXING: cpu time 1.5688: real time 1.5689
--------------------------------------------
LOOP: cpu time 169.8252: real time 169.8315
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.2428810E-04 ( 0.1077491E-06)
number of electron 960.9998483 magnetization
augmentation part 21.3898231 magnetization
Broyden mixing:
rms(total) = 0.22216E-03 rms(broyden)= 0.22131E-03
rms(prec ) = 0.25969E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0586
9.3581 5.8741 3.5188 2.5372 2.2104 2.2104 1.9781 1.4656 1.4656 1.1502
1.1502 0.9985 0.9985 0.8701 0.8701 0.8531 0.5686 0.5686 0.2610 0.2158
0.1013 0.2072 0.2021 0.1967 0.1905 0.1905 0.1797 0.1777 0.1255 0.1684
0.1684 0.1443 0.1443 0.1349 0.1370 0.1433 0.1433 0.1575 0.1541 0.1541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231567.36052012
-Hartree energ DENC = -259450.37373345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.60414430
PAW double counting = 97159.13169543 -97319.66415062
entropy T*S EENTRO = 0.04893565
eigenvalues EBANDS = -12777.37055705
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.56172549 eV
energy without entropy = -2080.61066114 energy(sigma->0) = -2080.57803738
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
POTLOK: cpu time 5.3314: real time 5.3315
SETDIJ: cpu time 0.1371: real time 0.1371
EDDAV: cpu time 165.4638: real time 165.4692
CHARGE: cpu time 15.9814: real time 15.9819
MIXING: cpu time 2.0343: real time 2.0344
--------------------------------------------
LOOP: cpu time 188.9480: real time 188.9541
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.5456765E-04 ( 0.8729497E-07)
number of electron 960.9998483 magnetization
augmentation part 21.3898208 magnetization
Broyden mixing:
rms(total) = 0.15175E-03 rms(broyden)= 0.15122E-03
rms(prec ) = 0.17877E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0496
9.3762 5.9304 3.6668 2.5117 2.2498 2.2498 2.0734 1.4914 1.4914 1.1563
1.1563 1.0092 1.0092 0.8710 0.8710 0.8363 0.5686 0.5686 0.2610 0.2494
0.1013 0.2158 0.2078 0.2017 0.1998 0.1905 0.1905 0.1255 0.1770 0.1770
0.1443 0.1443 0.1349 0.1370 0.1433 0.1433 0.1666 0.1666 0.1541 0.1541
0.1598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231567.36052012
-Hartree energ DENC = -259450.36730924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.60445877
PAW double counting = 97158.99595741 -97319.52849193
entropy T*S EENTRO = 0.04893590
eigenvalues EBANDS = -12777.37727122
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.56178006 eV
energy without entropy = -2080.61071596 energy(sigma->0) = -2080.57809203
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
POTLOK: cpu time 6.1831: real time 6.1833
SETDIJ: cpu time 0.1427: real time 0.1427
EDDAV: cpu time 193.8477: real time 193.8546
CHARGE: cpu time 20.9388: real time 20.9393
MIXING: cpu time 4.6176: real time 4.6177
--------------------------------------------
LOOP: cpu time 225.7298: real time 225.7376
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1069120E-04 ( 0.1266073E-06)
number of electron 960.9998483 magnetization
augmentation part 21.3898011 magnetization
Broyden mixing:
rms(total) = 0.21907E-03 rms(broyden)= 0.21870E-03
rms(prec ) = 0.24848E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0724
9.4179 6.1236 4.1231 2.4247 2.3209 2.2039 2.2039 1.6458 1.6458 1.1445
1.1445 1.0089 1.0089 0.9623 0.9623 0.8481 0.8481 0.5686 0.5686 0.2610
0.1013 0.2158 0.2076 0.2020 0.2002 0.1907 0.1907 0.1832 0.1780 0.1255
0.1717 0.1680 0.1443 0.1443 0.1349 0.1370 0.1433 0.1433 0.1615 0.1545
0.1545 0.1526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231567.36052012
-Hartree energ DENC = -259450.36695016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.60453781
PAW double counting = 97158.98302571 -97319.51557209
entropy T*S EENTRO = 0.04896336
eigenvalues EBANDS = -12777.37773562
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.56179075 eV
energy without entropy = -2080.61075411 energy(sigma->0) = -2080.57811187
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
POTLOK: cpu time 8.1518: real time 8.1528
SETDIJ: cpu time 0.1563: real time 0.1563