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 20:59:11
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 0.673- 37 1.40 31 1.40
4 0.763 0.500 0.328- 32 1.40 38 1.40
5 0.500 0.762 0.673- 25 1.40 34 1.40
6 0.500 0.237 0.329- 33 1.40 26 1.40
7 0.500 0.762 0.328- 27 1.40 36 1.40
8 0.500 0.240 0.673- 28 1.39 35 1.39
9 0.245 0.500 0.457- 45 1.42 55 1.42 18 1.43
10 0.245 0.500 0.544- 56 1.42 46 1.42 17 1.43
11 0.757 0.500 0.544- 53 1.42 47 1.42 20 1.43
12 0.756 0.500 0.457- 54 1.42 48 1.42 19 1.43
13 0.500 0.755 0.544- 50 1.42 41 1.42 23 1.43
14 0.500 0.244 0.457- 42 1.42 49 1.42 24 1.43
15 0.500 0.755 0.457- 52 1.42 43 1.42 21 1.43
16 0.500 0.244 0.544- 51 1.42 44 1.42 22 1.43
17 0.244 0.500 0.588- 71 1.42 61 1.42 10 1.43
18 0.245 0.500 0.413- 62 1.42 72 1.42 9 1.43
19 0.757 0.500 0.413- 69 1.42 63 1.42 12 1.43
20 0.757 0.500 0.588- 70 1.42 64 1.42 11 1.43
21 0.500 0.755 0.413- 66 1.42 57 1.42 15 1.43
22 0.500 0.244 0.588- 65 1.42 58 1.42 16 1.43
23 0.500 0.755 0.588- 68 1.42 59 1.42 13 1.43
24 0.500 0.243 0.413- 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 0.460 0.245 0.654- 8 1.39 76 1.39 65 1.48
29 0.244 0.460 0.347- 1 1.40 77 1.40 72 1.47
30 0.243 0.541 0.654- 2 1.40 78 1.40 71 1.47
31 0.757 0.459 0.654- 3 1.40 79 1.40 70 1.47
32 0.757 0.541 0.347- 4 1.40 80 1.40 69 1.47
33 0.459 0.243 0.347- 81 1.40 6 1.40 60 1.47
34 0.459 0.756 0.654- 82 1.40 5 1.40 59 1.47
35 0.540 0.245 0.654- 8 1.39 83 1.39 58 1.48
36 0.540 0.755 0.347- 84 1.40 7 1.40 57 1.47
37 0.757 0.540 0.654- 3 1.40 85 1.40 64 1.47
38 0.757 0.460 0.347- 86 1.40 4 1.40 63 1.47
39 0.244 0.541 0.347- 1 1.40 87 1.40 62 1.47
40 0.244 0.460 0.654- 2 1.40 88 1.40 61 1.47
41 0.540 0.751 0.522- 13 1.42 89 1.42 52 1.43
42 0.540 0.248 0.479- 14 1.42 90 1.42 51 1.43
43 0.460 0.752 0.479- 91 1.42 15 1.42 50 1.43
44 0.460 0.247 0.522- 92 1.42 16 1.42 49 1.43
45 0.248 0.460 0.479- 93 1.42 9 1.42 56 1.43
46 0.248 0.540 0.522- 94 1.42 10 1.42 55 1.43
47 0.753 0.460 0.522- 11 1.42 95 1.42 54 1.43
48 0.753 0.540 0.479- 12 1.42 96 1.42 53 1.43
49 0.460 0.247 0.479- 14 1.42 97 1.42 44 1.43
50 0.460 0.752 0.522- 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 0.479- 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 0.479- 12 1.42 102 1.42 47 1.43
55 0.248 0.540 0.479- 103 1.42 9 1.42 46 1.43
56 0.248 0.460 0.522- 10 1.42 104 1.42 45 1.43
57 0.540 0.752 0.392- 21 1.42 105 1.42 36 1.47
58 0.540 0.246 0.609- 22 1.42 106 1.42 35 1.48
59 0.460 0.753 0.609- 23 1.42 107 1.42 34 1.47
60 0.460 0.246 0.392- 24 1.42 108 1.42 33 1.47
61 0.247 0.460 0.609- 109 1.42 17 1.42 40 1.47
62 0.247 0.540 0.392- 18 1.42 110 1.42 39 1.47
63 0.754 0.460 0.392- 19 1.42 111 1.42 38 1.47
64 0.755 0.540 0.609- 20 1.42 112 1.42 37 1.47
65 0.460 0.246 0.609- 22 1.42 113 1.42 28 1.48
66 0.460 0.753 0.392- 21 1.42 114 1.42 27 1.47
67 0.540 0.246 0.392- 24 1.42 115 1.42 26 1.47
68 0.540 0.753 0.609- 116 1.42 23 1.42 25 1.47
69 0.755 0.540 0.392- 117 1.42 19 1.42 32 1.47
70 0.754 0.460 0.609- 20 1.42 118 1.42 31 1.47
71 0.246 0.540 0.609- 119 1.42 17 1.42 30 1.47
72 0.247 0.460 0.392- 120 1.42 18 1.42 29 1.47
73 0.581 0.749 0.673- 25 1.40 121 1.40
74 0.581 0.250 0.329- 26 1.40 122 1.40
75 0.419 0.750 0.328- 123 1.40 27 1.40
76 0.419 0.252 0.673- 28 1.39 124 1.39
77 0.251 0.419 0.328- 125 1.40 29 1.40
78 0.250 0.581 0.673- 126 1.40 30 1.40
79 0.750 0.419 0.673- 31 1.40 127 1.40
80 0.751 0.581 0.328- 128 1.40 32 1.40
81 0.419 0.250 0.329- 33 1.40 129 1.40
82 0.419 0.750 0.673- 34 1.40 130 1.40
83 0.580 0.252 0.673- 35 1.39 131 1.39
84 0.581 0.748 0.329- 132 1.40 36 1.40
85 0.750 0.581 0.673- 37 1.40 133 1.40
86 0.749 0.419 0.328- 38 1.40 134 1.40
87 0.250 0.581 0.328- 135 1.40 39 1.40
88 0.250 0.419 0.673- 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 0.256 0.457- 49 1.42 145 1.42 108 1.43
98 0.421 0.743 0.544- 50 1.42 146 1.42 107 1.43
99 0.579 0.257 0.544- 51 1.42 147 1.42 106 1.43
100 0.579 0.742 0.457- 52 1.42 148 1.42 105 1.43
101 0.744 0.579 0.544- 149 1.42 53 1.42 112 1.43
102 0.743 0.421 0.457- 54 1.42 150 1.42 111 1.43
103 0.257 0.579 0.457- 55 1.42 151 1.42 110 1.43
104 0.258 0.421 0.544- 152 1.42 56 1.42 109 1.43
105 0.579 0.742 0.413- 153 1.42 57 1.42 100 1.43
106 0.579 0.257 0.588- 58 1.42 154 1.42 99 1.43
107 0.421 0.743 0.588- 59 1.42 155 1.42 98 1.43
108 0.421 0.256 0.413- 60 1.42 156 1.42 97 1.43
109 0.257 0.421 0.588- 61 1.42 157 1.42 104 1.43
110 0.257 0.579 0.413- 158 1.42 62 1.42 103 1.43
111 0.744 0.421 0.413- 159 1.42 63 1.42 102 1.43
112 0.744 0.579 0.588- 64 1.42 160 1.42 101 1.43
113 0.421 0.256 0.588- 65 1.42 161 1.42 92 1.43
114 0.421 0.743 0.413- 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 0.588- 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 0.588- 70 1.42 166 1.42 95 1.43
119 0.256 0.579 0.588- 71 1.42 167 1.42 94 1.43
120 0.257 0.421 0.413- 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 0.383 0.269 0.654- 172 1.39 76 1.39 161 1.48
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 0.732 0.382 0.654- 175 1.40 79 1.40 166 1.47
128 0.732 0.618 0.347- 176 1.40 80 1.40 165 1.47
129 0.382 0.268 0.347- 177 1.40 81 1.40 156 1.47
130 0.382 0.731 0.654- 178 1.40 82 1.40 155 1.47
131 0.617 0.270 0.654- 179 1.39 83 1.39 154 1.48
132 0.618 0.730 0.347- 84 1.40 180 1.40 153 1.47
133 0.731 0.617 0.654- 181 1.40 85 1.40 160 1.47
134 0.731 0.383 0.347- 86 1.40 182 1.40 159 1.47
135 0.269 0.618 0.347- 87 1.40 183 1.40 158 1.47
136 0.269 0.382 0.654- 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 0.479- 90 1.42 186 1.42 147 1.43
139 0.384 0.728 0.479- 91 1.42 187 1.42 146 1.43
140 0.384 0.272 0.522- 92 1.42 188 1.42 145 1.43
141 0.273 0.384 0.479- 189 1.42 93 1.42 152 1.43
142 0.272 0.616 0.522- 94 1.42 190 1.42 151 1.43
143 0.727 0.384 0.522- 191 1.42 95 1.42 150 1.43
144 0.728 0.616 0.479- 192 1.42 96 1.42 149 1.43
145 0.384 0.272 0.479- 97 1.42 193 1.42 140 1.43
146 0.384 0.728 0.522- 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 0.479- 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 0.479- 198 1.42 102 1.42 143 1.43
151 0.272 0.616 0.479- 199 1.42 103 1.42 142 1.43
152 0.273 0.384 0.522- 104 1.42 200 1.42 141 1.43
153 0.616 0.727 0.392- 105 1.42 201 1.42 132 1.47
154 0.616 0.272 0.609- 202 1.42 106 1.42 131 1.48
155 0.383 0.729 0.609- 203 1.42 107 1.42 130 1.47
156 0.383 0.271 0.392- 204 1.42 108 1.42 129 1.47
157 0.272 0.384 0.609- 205 1.42 109 1.42 136 1.47
158 0.271 0.617 0.392- 110 1.42 206 1.42 135 1.47
159 0.728 0.384 0.392- 207 1.42 111 1.42 134 1.47
160 0.729 0.616 0.609- 208 1.42 112 1.42 133 1.47
161 0.384 0.271 0.609- 209 1.42 113 1.42 124 1.48
162 0.383 0.729 0.392- 114 1.42 210 1.42 123 1.47
163 0.616 0.272 0.392- 115 1.42 211 1.42 122 1.47
164 0.616 0.728 0.609- 116 1.42 212 1.42 121 1.47
165 0.729 0.616 0.392- 117 1.42 213 1.42 128 1.47
166 0.729 0.384 0.609- 118 1.42 214 1.42 127 1.47
167 0.271 0.617 0.609- 119 1.42 215 1.42 126 1.47
168 0.272 0.384 0.392- 120 1.42 216 1.42 125 1.47
169 0.654 0.711 0.673- 121 1.40 217 1.40
170 0.654 0.288 0.328- 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 1.39 124 1.39
173 0.288 0.346 0.328- 221 1.40 125 1.40
174 0.287 0.654 0.673- 126 1.40 222 1.40
175 0.712 0.346 0.673- 127 1.40 223 1.40
176 0.713 0.654 0.329- 128 1.40 224 1.40
177 0.346 0.288 0.329- 129 1.40 221 1.40
178 0.346 0.712 0.673- 130 1.40 222 1.40
179 0.654 0.289 0.672- 223 1.39 131 1.39
180 0.654 0.712 0.329- 224 1.40 132 1.40
181 0.712 0.654 0.673- 133 1.40 217 1.40
182 0.712 0.346 0.328- 134 1.40 218 1.40
183 0.287 0.655 0.328- 219 1.40 135 1.40
184 0.288 0.346 0.673- 136 1.40 220 1.40
185 0.650 0.705 0.544- 137 1.42 225 1.42 212 1.43
186 0.649 0.294 0.457- 138 1.42 226 1.42 211 1.43
187 0.349 0.707 0.457- 227 1.42 139 1.42 210 1.43
188 0.350 0.293 0.544- 140 1.42 228 1.42 209 1.43
189 0.294 0.350 0.457- 141 1.42 229 1.42 216 1.43
190 0.293 0.650 0.544- 230 1.42 142 1.42 215 1.43
191 0.706 0.351 0.544- 143 1.42 231 1.42 214 1.43
192 0.707 0.650 0.457- 232 1.42 144 1.42 213 1.43
193 0.350 0.293 0.457- 229 1.42 145 1.42 204 1.43
194 0.349 0.707 0.544- 146 1.42 230 1.42 203 1.43
195 0.649 0.294 0.544- 147 1.42 231 1.42 202 1.43
196 0.650 0.705 0.457- 148 1.42 232 1.42 201 1.43
197 0.707 0.650 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 0.588- 234 1.42 154 1.42 195 1.43
203 0.349 0.707 0.588- 235 1.42 155 1.42 194 1.43
204 0.350 0.293 0.413- 156 1.42 236 1.42 193 1.43
205 0.293 0.350 0.588- 157 1.42 237 1.42 200 1.43
206 0.292 0.651 0.413- 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 0.588- 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 0.588- 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 0.588- 234 1.42 166 1.42 191 1.43
215 0.293 0.651 0.588- 235 1.42 167 1.42 190 1.43
216 0.293 0.350 0.413- 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 1.39 184 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- 174 1.40 178 1.40 235 1.47
223 0.683 0.317 0.654- 179 1.39 175 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 0.479- 186 1.42 198 1.42 231 1.43
227 0.319 0.681 0.479- 199 1.42 187 1.42 230 1.43
228 0.320 0.320 0.522- 188 1.42 200 1.42 229 1.43
229 0.320 0.319 0.479- 189 1.42 193 1.42 228 1.43
230 0.319 0.681 0.522- 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 0.479- 192 1.42 196 1.42 225 1.43
233 0.682 0.681 0.392- 201 1.42 213 1.42 224 1.47
234 0.681 0.319 0.609- 202 1.42 214 1.42 223 1.47
235 0.318 0.682 0.609- 215 1.42 203 1.42 222 1.47
236 0.319 0.318 0.392- 216 1.42 204 1.42 221 1.47
237 0.319 0.319 0.609- 209 1.42 205 1.42 220 1.47
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 0.502 0.239 0.802-
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)
0.238004740 0.500089650 0.328459970
0.237081600 0.500147020 0.672432310
0.763724520 0.499878590 0.672570060
0.763085340 0.500222110 0.328437380
0.499829710 0.762464090 0.672583450
0.499867070 0.236711850 0.328578160
0.499744400 0.761762700 0.328473960
0.499934320 0.239896250 0.673228800
0.245178300 0.500174440 0.456997260
0.244981710 0.500174140 0.543970690
0.756525690 0.499983560 0.544033510
0.756420270 0.500055050 0.457047350
0.499701110 0.754698800 0.544027870
0.499851580 0.244089290 0.457168590
0.499685410 0.754554480 0.457059830
0.499872550 0.244178000 0.544136230
0.244179510 0.500160900 0.587681400
0.244591640 0.500165480 0.413274370
0.756925010 0.500102450 0.413313490
0.757157860 0.499955380 0.587755220
0.499697120 0.755151270 0.413333380
0.499890980 0.243606030 0.587844600
0.499738150 0.755435150 0.587746230
0.499856290 0.243430420 0.413454640
0.540359510 0.755918850 0.653966860
0.540413680 0.243242380 0.347192590
0.459117030 0.755930460 0.347087670
0.459556020 0.244704450 0.654433140
0.244269240 0.459524240 0.347047890
0.243309420 0.540746360 0.653916030
0.757365300 0.459312910 0.654007260
0.757269600 0.540796750 0.347120440
0.459285580 0.242895880 0.347215790
0.459213210 0.756257980 0.654027300
0.540266760 0.245082300 0.654430210
0.540293390 0.755298110 0.347079680
0.757339360 0.540457360 0.654052900
0.756544240 0.459653800 0.346970420
0.244039010 0.540728530 0.346993560
0.243623260 0.459557450 0.653969050
0.539593760 0.751133560 0.522347100
0.539751150 0.247635190 0.478840600
0.459727550 0.751850210 0.478756750
0.459925250 0.247161520 0.522460440
0.248488260 0.460269820 0.478696250
0.247996720 0.540117040 0.522296760
0.753067600 0.460092070 0.522315920
0.753401420 0.539968510 0.478779270
0.459915610 0.247113470 0.478857920
0.459740400 0.751891250 0.522361700
0.539761860 0.247680380 0.522446930
0.539588110 0.751058810 0.478738350
0.753403890 0.539938940 0.522389310
0.752963880 0.460136150 0.478707330
0.248083350 0.540118950 0.478690370
0.248396040 0.460264070 0.522304550
0.539815680 0.752389000 0.391945680
0.539998560 0.246422220 0.609234250
0.459610210 0.753316030 0.609176680
0.459722510 0.245777370 0.392060030
0.246777300 0.460045160 0.609085050
0.246842170 0.540309720 0.391880250
0.753977710 0.460028010 0.391865820
0.754630770 0.540049170 0.609205420
0.459772790 0.245984170 0.609255230
0.459536170 0.753098980 0.391947260
0.539958340 0.246163890 0.392045320
0.539860400 0.752766690 0.609128130
0.754571390 0.540277050 0.391974600
0.754472210 0.459824630 0.609118210
0.246351670 0.540298240 0.609090190
0.247209040 0.460018720 0.391911790
0.580832190 0.749131570 0.672575550
0.580838470 0.250223360 0.328582770
0.418547030 0.749644480 0.328489190
0.419394320 0.251519250 0.673220360
0.250895570 0.418994090 0.328459990
0.249933500 0.581229570 0.672608740
0.750476230 0.418823800 0.672567720
0.750757250 0.581342960 0.328496100
0.418821550 0.249650780 0.328572850
0.418726600 0.749626890 0.672653920
0.580413060 0.252110920 0.673151000
0.580791160 0.748483700 0.328542830
0.750263140 0.580858320 0.672732210
0.749383990 0.419240780 0.328388010
0.250493850 0.581305340 0.328456070
0.250362210 0.419051670 0.672532410
0.578499220 0.741653830 0.544048940
0.578597670 0.257341540 0.457132320
0.420680380 0.742891390 0.457081010
0.421002290 0.256598660 0.544145140
0.257933340 0.421328190 0.457044790
0.257055810 0.579102550 0.544016360
0.743349140 0.421222400 0.543994840
0.743952620 0.578923460 0.457135630
0.420981070 0.256492970 0.457162200
0.420733260 0.742888230 0.544077610
0.578617210 0.257435000 0.544114310
0.578507200 0.741556180 0.457069230
0.743884370 0.578826970 0.544122760
0.743112960 0.421322780 0.456994610
0.257161260 0.579134460 0.457017650
0.257795750 0.421343210 0.544019060
0.578715350 0.742159490 0.413336110
0.578830760 0.256846350 0.587844480
0.420604220 0.743456640 0.587812520
0.420795870 0.255877990 0.413435950
0.257079530 0.421151520 0.587741400
0.256598090 0.579317090 0.413286710
0.743554910 0.421182520 0.413258470
0.744356830 0.578956820 0.587855110
0.420842490 0.256080170 0.587874580
0.420501340 0.743469600 0.413348260
0.578795630 0.256657720 0.413405630
0.578714630 0.742381920 0.587768950
0.744511410 0.579161620 0.413415980
0.744013950 0.420999900 0.587729140
0.256388190 0.579254590 0.587739790
0.257345150 0.421118490 0.413320990
0.617418990 0.730377520 0.654072350
0.617361110 0.269066200 0.347093850
0.381720910 0.731510880 0.347075460
0.382665390 0.269179300 0.654328570
0.269342610 0.382327180 0.347083180
0.268504520 0.617885070 0.654056360
0.731529620 0.382390700 0.653937350
0.732065970 0.617856800 0.347178210
0.382243240 0.268339670 0.347134150
0.382006070 0.731182230 0.654128000
0.617118180 0.269807760 0.654267440
0.617522020 0.730119770 0.347076170
0.731437340 0.617367810 0.654158100
0.730744990 0.382680400 0.346993050
0.268562960 0.618137820 0.347045940
0.269077000 0.382470170 0.653969520
0.615473420 0.726220790 0.522392090
0.615445740 0.273070630 0.478797390
0.383591930 0.727802780 0.478795050
0.384075190 0.272112730 0.522455920
0.273218580 0.384323680 0.478758810
0.272211720 0.616206860 0.522365070
0.727441020 0.384456120 0.522309020
0.728224780 0.615743120 0.478850820
0.384064850 0.272066670 0.478839180
0.383626500 0.727754810 0.522413830
0.615462690 0.273106300 0.522401300
0.615494830 0.726210630 0.478782730
0.728154650 0.615686710 0.522462910
0.727330750 0.384503500 0.478692110
0.272220480 0.616230750 0.478748270
0.273183470 0.384340990 0.522365710
0.616175470 0.727485710 0.391964940
0.616136570 0.271884090 0.609235710
0.383206190 0.728736760 0.609256230
0.383486850 0.270844410 0.392012490
0.271839230 0.383775790 0.609189550
0.271092450 0.616845030 0.391920840
0.728287460 0.383974610 0.391868110
0.729055180 0.616129360 0.609284460
0.383538010 0.271094970 0.609288580
0.382984600 0.728995180 0.391945280
0.616052130 0.271717060 0.391971830
0.616086550 0.727618770 0.609211250
0.729440320 0.616441090 0.392030990
0.728784560 0.383798520 0.609159150
0.271085600 0.616649400 0.609188580
0.271997770 0.383666880 0.391943850
0.653822020 0.711432990 0.672657470
0.653652360 0.288230040 0.328494660
0.345122170 0.712850170 0.328487540
0.346247470 0.288332920 0.672220410
0.288137030 0.345819990 0.328497270
0.287420540 0.654296290 0.672685070
0.712346060 0.346239400 0.672750100
0.712949230 0.654190810 0.328597030
0.345957350 0.287505780 0.328538870
0.345569180 0.712288750 0.672732790
0.653636630 0.288815920 0.672118920
0.654153470 0.711507500 0.328559860
0.712138960 0.653594650 0.672748390
0.711620670 0.346364280 0.328390090
0.287124130 0.654780810 0.328437950
0.287989700 0.346204020 0.672843470
0.649675930 0.705432460 0.544124630
0.649449590 0.294184360 0.457066720
0.349331990 0.707044780 0.457099760
0.350066630 0.293279280 0.544144800
0.293986930 0.350066220 0.457085630
0.293004220 0.650415230 0.544098870
0.706131280 0.350569510 0.544035430
0.706862980 0.649623400 0.457162040
0.350045750 0.293193990 0.457120390
0.349432990 0.706913580 0.544127070
0.649494070 0.294226360 0.544082300
0.649769620 0.705468480 0.457118600
0.706715060 0.649512700 0.544167910
0.705984600 0.350601310 0.457017180
0.292942830 0.650526330 0.457080260
0.293967210 0.350136800 0.544101530
0.650194690 0.706056680 0.413390360
0.649891940 0.293712570 0.587814380
0.349178080 0.707288740 0.587868470
0.349692340 0.292668430 0.413384460
0.293441040 0.349825390 0.587837440
0.292463780 0.650884720 0.413352820
0.706422010 0.350245420 0.413281740
0.707112140 0.649830510 0.587896830
0.349735130 0.292859870 0.587879940
0.348969780 0.707557300 0.413368200
0.649800800 0.293623180 0.413334240
0.650017560 0.705980520 0.587860290
0.707415770 0.650069910 0.413437300
0.706699980 0.350173700 0.587771550
0.292589600 0.650659570 0.587831720
0.293480510 0.349679210 0.413353610
0.683131100 0.682637600 0.654148910
0.682760000 0.317207960 0.347038520
0.315921420 0.684011620 0.347107770
0.316862790 0.316987510 0.654167260
0.316876640 0.316506180 0.347095770
0.316286010 0.683518980 0.654137480
0.683149930 0.317335170 0.654076320
0.683644170 0.682987290 0.347168430
0.680343080 0.679639630 0.522457940
0.679838950 0.320287960 0.478741110
0.318893760 0.681014780 0.478803120
0.319816170 0.319517760 0.522429040
0.319810320 0.319472710 0.478808650
0.318947060 0.680937330 0.522421290
0.679887480 0.320296010 0.522362730
0.680400580 0.679692520 0.478839280
0.681513180 0.680818360 0.392029590
0.680920140 0.319318150 0.609171630
0.318209140 0.681629230 0.609259710
0.318869130 0.318490350 0.391973320
0.318928590 0.318722630 0.609252110
0.317963170 0.681970500 0.391967160
0.680730840 0.319286840 0.391908690
0.681173890 0.680576020 0.609275330
0.502372670 0.239222390 0.801809360
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)
0.23800474 0.50008965 0.32845997
0.23708160 0.50014702 0.67243231
0.76372452 0.49987859 0.67257006
0.76308534 0.50022211 0.32843738
0.49982971 0.76246409 0.67258345
0.49986707 0.23671185 0.32857816
0.49974440 0.76176270 0.32847396
0.49993432 0.23989625 0.67322880
0.24517830 0.50017444 0.45699726
0.24498171 0.50017414 0.54397069
0.75652569 0.49998356 0.54403351
0.75642027 0.50005505 0.45704735
0.49970111 0.75469880 0.54402787
0.49985158 0.24408929 0.45716859
0.49968541 0.75455448 0.45705983
0.49987255 0.24417800 0.54413623
0.24417951 0.50016090 0.58768140
0.24459164 0.50016548 0.41327437
0.75692501 0.50010245 0.41331349
0.75715786 0.49995538 0.58775522
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position of ions in cartesian coordinates (Angst):
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9.71818177 9.72200693 21.44360278
9.71860655 9.70724454 11.37779934
9.70049193 20.96352712 21.44262659
20.95220835 9.73266966 21.44062177
20.96736669 20.94722018 11.38018114
20.86612226 20.84454745 17.12617127
20.85066060 9.82323173 15.69313359
9.78047162 20.88672330 15.69516627
9.80876193 9.79960970 17.12522393
9.80858251 9.79822802 15.69534755
9.78210633 20.88434791 17.12496989
20.85214901 9.82347863 17.12305029
20.86788579 20.84616959 15.69635160
20.90200923 20.88069910 12.85072996
20.88382069 9.79348766 19.96864603
9.75947432 20.90556848 19.97153329
9.77971622 9.76809903 12.84888543
9.78153986 9.77522306 19.97128417
9.75193042 20.91603523 12.84868350
20.87801486 9.79252738 12.84676686
20.89160321 20.87326653 19.97204532
15.40776979 7.33695070 26.28331082
--------------------------------------------------------------------------------------------------------
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 1533496. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 17739. 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 0.0749: real time 0.0749
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 5.2463: real time 5.2465
SETDIJ: cpu time 0.1411: real time 0.1411
EDDAV: cpu time 212.7089: real time 212.7169
--------------------------------------------
LOOP: cpu time 218.0973: real time 218.1054
eigenvalue-minimisations : 1448
total energy-change (2. order) : 0.1068944E+05 (-0.2729273E+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 = 231714.51343050
-Hartree energ DENC = -256231.17639203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3127.32279561
PAW double counting = 26047.42515864 -26184.09143052
entropy T*S EENTRO = -0.03454952
eigenvalues EBANDS = -3261.22083435
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 10689.43959846 eV
energy without entropy = 10689.47414798 energy(sigma->0) = 10689.45111497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 284.1134: real time 284.1235
--------------------------------------------
LOOP: cpu time 284.1135: real time 284.1237
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.8780897E+04 (-0.8129821E+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 = 231714.51343050
-Hartree energ DENC = -256231.17639203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3127.32279561
PAW double counting = 26047.42515864 -26184.09143052
entropy T*S EENTRO = 0.02785121
eigenvalues EBANDS = -12042.18034306
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1908.54249047 eV
energy without entropy = 1908.51463927 energy(sigma->0) = 1908.53320674
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 263.9857: real time 263.9952
--------------------------------------------
LOOP: cpu time 263.9912: real time 264.0006
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.3625927E+04 (-0.3493998E+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 = 231714.51343050
-Hartree energ DENC = -256231.17639203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3127.32279561
PAW double counting = 26047.42515864 -26184.09143052
entropy T*S EENTRO = 0.01224313
eigenvalues EBANDS = -15668.09156338
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1717.38433792 eV
energy without entropy = -1717.39658105 energy(sigma->0) = -1717.38841896
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 257.4151: real time 257.4246
--------------------------------------------
LOOP: cpu time 257.4096: real time 257.4191
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.4783997E+03 (-0.4359309E+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 = 231714.51343050
-Hartree energ DENC = -256231.17639203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3127.32279561
PAW double counting = 26047.42515864 -26184.09143052
entropy T*S EENTRO = -0.15346307
eigenvalues EBANDS = -16146.32551042
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2195.78399116 eV
energy without entropy = -2195.63052809 energy(sigma->0) = -2195.73283680
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 257.1546: real time 257.1636
CHARGE: cpu time 12.3544: real time 12.3575
MIXING: cpu time 0.2146: real time 0.2146
--------------------------------------------
LOOP: cpu time 269.7226: real time 269.7347
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.2546562E+02 (-0.2375882E+02)
number of electron 960.9998987 magnetization
augmentation part 23.6819185 magnetization
Broyden mixing:
rms(total) = 0.67761E+01 rms(broyden)= 0.67740E+01
rms(prec ) = 0.69553E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231714.51343050
-Hartree energ DENC = -256231.17639203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3127.32279561
PAW double counting = 26047.42515864 -26184.09143052
entropy T*S EENTRO = -0.30921838
eigenvalues EBANDS = -16171.63537737
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2221.24961343 eV
energy without entropy = -2220.94039504 energy(sigma->0) = -2221.14654063
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 6.0154: real time 6.0156
SETDIJ: cpu time 0.1786: real time 0.1786
EDDAV: cpu time 240.8468: real time 240.8560
CHARGE: cpu time 19.5932: real time 19.5937
MIXING: cpu time 0.2392: real time 0.2392
--------------------------------------------
LOOP: cpu time 266.8732: real time 266.8832
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.1012975E+03 (-0.1062890E+02)
number of electron 960.9998992 magnetization
augmentation part 22.7219019 magnetization
Broyden mixing:
rms(total) = 0.40677E+01 rms(broyden)= 0.40671E+01
rms(prec ) = 0.41708E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8125
1.8125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231714.51343050
-Hartree energ DENC = -257567.46400691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3184.09992683
PAW double counting = 47175.87069090 -47328.69495218
entropy T*S EENTRO = -0.17067879
eigenvalues EBANDS = -14774.80791568
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2119.95208520 eV
energy without entropy = -2119.78140641 energy(sigma->0) = -2119.89519227
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 5.5903: real time 5.5905
SETDIJ: cpu time 0.1098: real time 0.1098
EDDAV: cpu time 246.9028: real time 246.9157
CHARGE: cpu time 13.1185: real time 13.1188
MIXING: cpu time 0.1998: real time 0.1999
--------------------------------------------
LOOP: cpu time 265.9212: real time 265.9346
eigenvalue-minimisations : 1448
total energy-change (2. order) : 0.1702507E+02 (-0.1123266E+02)
number of electron 960.9999079 magnetization
augmentation part 21.9309876 magnetization
Broyden mixing:
rms(total) = 0.27161E+01 rms(broyden)= 0.27131E+01
rms(prec ) = 0.29540E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3340
2.1508 0.5172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231714.51343050
-Hartree energ DENC = -258796.17844028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3242.47394802
PAW double counting = 78417.72222159 -78581.62210680
entropy T*S EENTRO = -0.06150862
eigenvalues EBANDS = -13576.47598240
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2102.92701785 eV
energy without entropy = -2102.86550923 energy(sigma->0) = -2102.90651498
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 8.7248: real time 8.7265
SETDIJ: cpu time 0.4145: real time 0.4145
EDDAV: cpu time 271.1117: real time 271.1219
CHARGE: cpu time 13.4423: real time 13.4426
MIXING: cpu time 0.2150: real time 0.2150
--------------------------------------------
LOOP: cpu time 293.9082: real time 293.9205
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.9053055E+01 (-0.3312487E+01)
number of electron 960.9999104 magnetization
augmentation part 21.7790081 magnetization
Broyden mixing:
rms(total) = 0.27333E+01 rms(broyden)= 0.27274E+01
rms(prec ) = 0.31766E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0125
2.2156 0.5331 0.2890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231714.51343050
-Hartree energ DENC = -259145.80684999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3256.58430262
PAW double counting = 88562.57422689 -88727.89656978
entropy T*S EENTRO = -0.11382621
eigenvalues EBANDS = -13230.43009704
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2093.87396289 eV
energy without entropy = -2093.76013668 energy(sigma->0) = -2093.83602082
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 5.4485: real time 5.4497
SETDIJ: cpu time 0.0867: real time 0.0867
EDDAV: cpu time 261.9874: real time 261.9975
CHARGE: cpu time 13.4276: real time 13.4279
MIXING: cpu time 0.2658: real time 0.2658
--------------------------------------------
LOOP: cpu time 281.2161: real time 281.2277
eigenvalue-minimisations : 1472
total energy-change (2. order) : 0.8826071E+01 (-0.1991864E+01)
number of electron 960.9999040 magnetization
augmentation part 21.5744047 magnetization
Broyden mixing:
rms(total) = 0.18976E+01 rms(broyden)= 0.18902E+01
rms(prec ) = 0.22304E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8805
2.2586 0.5433 0.5433 0.1767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231714.51343050
-Hartree energ DENC = -259221.85039954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3258.86515380
PAW double counting = 90768.61877200 -90933.78125505
entropy T*S EENTRO = -0.05802777
eigenvalues EBANDS = -13148.05698568
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2085.04789162 eV
energy without entropy = -2084.98986385 energy(sigma->0) = -2085.02854903
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 5.3663: real time 5.3665
SETDIJ: cpu time 0.1270: real time 0.1270
EDDAV: cpu time 260.2884: real time 260.2982
CHARGE: cpu time 13.2645: real time 13.2649
MIXING: cpu time 0.2366: real time 0.2366
--------------------------------------------
LOOP: cpu time 279.2828: real time 279.2932
eigenvalue-minimisations : 1472
total energy-change (2. order) : 0.1433734E+01 (-0.1986008E+01)
number of electron 960.9999078 magnetization
augmentation part 21.4348905 magnetization
Broyden mixing:
rms(total) = 0.15301E+01 rms(broyden)= 0.15240E+01
rms(prec ) = 0.17313E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9089
2.3187 1.2648 0.5422 0.2643 0.1543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231714.51343050
-Hartree energ DENC = -259275.40520825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3259.96496309
PAW double counting = 92562.93753549 -92727.56162169
entropy T*S EENTRO = -0.02724504
eigenvalues EBANDS = -13094.73743205
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2083.61415783 eV
energy without entropy = -2083.58691279 energy(sigma->0) = -2083.60507615
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 5.0475: real time 5.0477
SETDIJ: cpu time 0.0945: real time 0.0945
EDDAV: cpu time 257.7407: real time 257.7503
CHARGE: cpu time 18.8187: real time 18.8191
MIXING: cpu time 0.2545: real time 0.2545
--------------------------------------------
LOOP: cpu time 281.9558: real time 281.9661
eigenvalue-minimisations : 1472
total energy-change (2. order) : 0.7636933E+00 (-0.1214568E+01)
number of electron 960.9999035 magnetization
augmentation part 21.4221187 magnetization
Broyden mixing:
rms(total) = 0.13351E+01 rms(broyden)= 0.13312E+01
rms(prec ) = 0.15276E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8599
2.3456 1.6158 0.4100 0.4100 0.2281 0.1500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231714.51343050
-Hartree energ DENC = -259313.73708933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3260.47217964
PAW double counting = 95505.70428800 -95668.55294352
entropy T*S EENTRO = 0.04787017
eigenvalues EBANDS = -13057.99962012
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2082.85046454 eV
energy without entropy = -2082.89833471 energy(sigma->0) = -2082.86642126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 5.2275: real time 5.2286
SETDIJ: cpu time 0.0891: real time 0.0891
EDDAV: cpu time 252.4569: real time 252.4664
CHARGE: cpu time 16.0336: real time 16.0340
MIXING: cpu time 0.2764: real time 0.2764
--------------------------------------------
LOOP: cpu time 274.0834: real time 274.0944
eigenvalue-minimisations : 1448
total energy-change (2. order) : 0.1423383E+01 (-0.8419098E+00)
number of electron 960.9999059 magnetization
augmentation part 21.4262521 magnetization
Broyden mixing:
rms(total) = 0.84198E+00 rms(broyden)= 0.83744E+00
rms(prec ) = 0.97439E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8303
2.3427 1.7886 0.5523 0.5523 0.2516 0.1794 0.1454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231714.51343050
-Hartree energ DENC = -259321.55231525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3260.43510313
PAW double counting = 96571.29980725 -96733.29175428
entropy T*S EENTRO = 0.01536403
eigenvalues EBANDS = -13049.54813736
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2081.42708185 eV
energy without entropy = -2081.44244588 energy(sigma->0) = -2081.43220319
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 5.4160: real time 5.4163
SETDIJ: cpu time 0.1193: real time 0.1193
EDDAV: cpu time 247.3784: real time 247.3872
CHARGE: cpu time 20.3339: real time 20.3344
MIXING: cpu time 0.2915: real time 0.2915
--------------------------------------------
LOOP: cpu time 273.5391: real time 273.5487
eigenvalue-minimisations : 1456
total energy-change (2. order) : 0.1731326E+00 (-0.2524434E+00)
number of electron 960.9999062 magnetization
augmentation part 21.4655231 magnetization
Broyden mixing:
rms(total) = 0.88992E+00 rms(broyden)= 0.88762E+00
rms(prec ) = 0.10020E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7765
2.3340 1.8211 0.6487 0.6487 0.2404 0.2146 0.1410 0.1635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231714.51343050
-Hartree energ DENC = -259331.89798166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3260.36904696
PAW double counting = 97097.27654194 -97258.70267059
entropy T*S EENTRO = 0.07086512
eigenvalues EBANDS = -13039.58460160
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2081.25394920 eV
energy without entropy = -2081.32481432 energy(sigma->0) = -2081.27757091
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 5.3675: real time 5.3679
SETDIJ: cpu time 0.1326: real time 0.1326
EDDAV: cpu time 246.3957: real time 246.4052
CHARGE: cpu time 17.4849: real time 17.4853
MIXING: cpu time 0.2835: real time 0.2835
--------------------------------------------
LOOP: cpu time 269.6642: real time 269.6746
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.4679230E+00 (-0.1845779E+00)
number of electron 960.9999076 magnetization
augmentation part 21.4129834 magnetization
Broyden mixing:
rms(total) = 0.53055E+00 rms(broyden)= 0.52878E+00
rms(prec ) = 0.60456E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7353
2.2869 1.9970 0.7054 0.5536 0.3415 0.2210 0.2210 0.1548 0.1363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231714.51343050
-Hartree energ DENC = -259350.33832902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3260.52033499
PAW double counting = 97288.17755741 -97449.36931439
entropy T*S EENTRO = 0.13690640
eigenvalues EBANDS = -13021.12803219
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.78602617 eV
energy without entropy = -2080.92293257 energy(sigma->0) = -2080.83166164
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 5.0765: real time 5.0767
SETDIJ: cpu time 0.1163: real time 0.1164
EDDAV: cpu time 256.8121: real time 256.8212
CHARGE: cpu time 12.8306: real time 12.8309
MIXING: cpu time 0.3321: real time 0.3321
--------------------------------------------
LOOP: cpu time 275.1676: real time 275.1773
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.1655778E+00 (-0.1709770E+00)
number of electron 960.9999058 magnetization
augmentation part 21.4542447 magnetization
Broyden mixing:
rms(total) = 0.50643E+00 rms(broyden)= 0.50531E+00
rms(prec ) = 0.57003E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7414
2.2521 1.8797 1.3208 0.5266 0.5266 0.2354 0.2354 0.1661 0.1481 0.1234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231714.51343050
-Hartree energ DENC = -259355.96299281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3260.52000405
PAW double counting = 97447.29861493 -97608.22572011
entropy T*S EENTRO = 0.06769308
eigenvalues EBANDS = -13015.53289811
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.62044834 eV
energy without entropy = -2080.68814142 energy(sigma->0) = -2080.64301270
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 5.3562: real time 5.3564
SETDIJ: cpu time 0.7063: real time 0.7063
EDDAV: cpu time 256.2468: real time 256.2573
CHARGE: cpu time 12.7517: real time 12.7520
MIXING: cpu time 0.3678: real time 0.3678
--------------------------------------------
LOOP: cpu time 275.4288: real time 275.4399
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.1789152E+00 (-0.1824389E+00)
number of electron 960.9999059 magnetization
augmentation part 21.3960316 magnetization
Broyden mixing:
rms(total) = 0.53175E+00 rms(broyden)= 0.53083E+00
rms(prec ) = 0.60281E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7275
2.1240 2.1240 1.4642 0.5893 0.5893 0.2542 0.2542 0.1964 0.1527 0.1404
0.1134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231714.51343050
-Hartree energ DENC = -259386.00343506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3260.93534559
PAW double counting = 97435.51343430 -97596.38858991
entropy T*S EENTRO = 0.14775874
eigenvalues EBANDS = -12986.21872779
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.79936351 eV
energy without entropy = -2080.94712224 energy(sigma->0) = -2080.84861642
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 5.1406: real time 5.1418
SETDIJ: cpu time 0.1272: real time 0.1272
EDDAV: cpu time 251.0540: real time 251.0626
CHARGE: cpu time 15.4288: real time 15.4294
MIXING: cpu time 0.3968: real time 0.3968
--------------------------------------------
LOOP: cpu time 272.1475: real time 272.1579
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.1840968E+00 (-0.4769335E-01)
number of electron 960.9999058 magnetization
augmentation part 21.3926136 magnetization
Broyden mixing:
rms(total) = 0.45318E+00 rms(broyden)= 0.45270E+00
rms(prec ) = 0.50573E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7039
2.1565 2.1565 1.0802 1.0802 0.4504 0.4504 0.2391 0.2391 0.1799 0.1500
0.1440 0.1205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231714.51343050
-Hartree energ DENC = -259404.81335416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3261.23062702
PAW double counting = 97456.96337224 -97617.71480373
entropy T*S EENTRO = 0.15639710
eigenvalues EBANDS = -12967.65235586
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.61526676 eV
energy without entropy = -2080.77166386 energy(sigma->0) = -2080.66739912
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 6.7152: real time 6.7155
SETDIJ: cpu time 0.1149: real time 0.1149
EDDAV: cpu time 264.2035: real time 264.2129
CHARGE: cpu time 12.7877: real time 12.7880
MIXING: cpu time 1.1189: real time 1.1189
--------------------------------------------
LOOP: cpu time 284.9401: real time 284.9501
eigenvalue-minimisations : 1544
total energy-change (2. order) : 0.1265101E+00 (-0.3106602E-01)
number of electron 960.9999061 magnetization
augmentation part 21.4299929 magnetization
Broyden mixing:
rms(total) = 0.26166E+00 rms(broyden)= 0.26070E+00
rms(prec ) = 0.30167E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6903
2.1568 2.1568 1.1948 1.1948 0.5184 0.5184 0.2436 0.2436 0.2023 0.1531
0.1391 0.1259 0.1259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231714.51343050
-Hartree energ DENC = -259409.83658402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3261.35517558
PAW double counting = 97437.75140469 -97598.47706417
entropy T*S EENTRO = 0.08197735
eigenvalues EBANDS = -12962.57851673
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.48875668 eV
energy without entropy = -2080.57073403 energy(sigma->0) = -2080.51608246
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 10.4233: real time 10.4243
SETDIJ: cpu time 0.9152: real time 0.9152
EDDAV: cpu time 241.8159: real time 241.8245
CHARGE: cpu time 16.6330: real time 16.6334
MIXING: cpu time 0.3952: real time 0.3952
--------------------------------------------
LOOP: cpu time 270.1826: real time 270.1927
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.6822157E-02 (-0.2231285E-01)
number of electron 960.9999065 magnetization
augmentation part 21.4343627 magnetization
Broyden mixing:
rms(total) = 0.31386E+00 rms(broyden)= 0.31345E+00
rms(prec ) = 0.35095E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6880
2.1950 2.1950 1.3107 1.2769 0.5759 0.5759 0.2661 0.2661 0.2201 0.1796
0.1561 0.1561 0.1379 0.1202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231714.51343050
-Hartree energ DENC = -259424.27789338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3261.58353966
PAW double counting = 97404.88435148 -97565.59083468
entropy T*S EENTRO = 0.09198591
eigenvalues EBANDS = -12948.40157846
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.49557884 eV
energy without entropy = -2080.58756475 energy(sigma->0) = -2080.52624081
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 5.6410: real time 5.6416
SETDIJ: cpu time 0.0959: real time 0.0959
EDDAV: cpu time 240.5224: real time 240.5311
CHARGE: cpu time 19.9979: real time 19.9984
MIXING: cpu time 0.3597: real time 0.3597
--------------------------------------------
LOOP: cpu time 266.6169: real time 266.6266
eigenvalue-minimisations : 1336
total energy-change (2. order) : 0.4043492E-01 (-0.1504477E-01)
number of electron 960.9999063 magnetization
augmentation part 21.4165739 magnetization
Broyden mixing:
rms(total) = 0.14621E+00 rms(broyden)= 0.14572E+00
rms(prec ) = 0.17133E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6788
2.2766 2.2766 1.6331 1.0519 0.6905 0.5025 0.3467 0.2461 0.2461 0.2066
0.1208 0.1507 0.1507 0.1460 0.1377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231714.51343050
-Hartree energ DENC = -259447.04323690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3261.92642130
PAW double counting = 97369.66162079 -97530.32945592
entropy T*S EENTRO = 0.09228050
eigenvalues EBANDS = -12925.97762431
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.45514392 eV
energy without entropy = -2080.54742442 energy(sigma->0) = -2080.48590409
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 4.8318: real time 4.8319
SETDIJ: cpu time 0.1254: real time 0.1254
EDDAV: cpu time 229.5873: real time 229.5959
CHARGE: cpu time 13.2418: real time 13.2423
MIXING: cpu time 0.5100: real time 0.5100
--------------------------------------------
LOOP: cpu time 248.2962: real time 248.3055
eigenvalue-minimisations : 1336
total energy-change (2. order) : 0.1014249E-01 (-0.8058809E-02)
number of electron 960.9999061 magnetization
augmentation part 21.4062792 magnetization
Broyden mixing:
rms(total) = 0.76165E-01 rms(broyden)= 0.75592E-01
rms(prec ) = 0.92921E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6895
2.3647 2.3647 1.6702 0.9440 0.9440 0.5240 0.5240 0.2822 0.2822 0.2160
0.2160 0.1522 0.1522 0.1465 0.1199 0.1296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231714.51343050
-Hartree energ DENC = -259464.46126110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3262.18571339
PAW double counting = 97343.82093489 -97504.46070381
entropy T*S EENTRO = 0.10103097
eigenvalues EBANDS = -12908.84556640
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.44500143 eV
energy without entropy = -2080.54603240 energy(sigma->0) = -2080.47867842
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 4.9183: real time 4.9185
SETDIJ: cpu time 0.0964: real time 0.0964
EDDAV: cpu time 243.3657: real time 243.3755
CHARGE: cpu time 13.0146: real time 13.0151
MIXING: cpu time 0.5246: real time 0.5246
--------------------------------------------
LOOP: cpu time 261.9195: real time 261.9300
eigenvalue-minimisations : 1320
total energy-change (2. order) :-0.1806919E-01 (-0.3749152E-02)
number of electron 960.9999060 magnetization
augmentation part 21.4047995 magnetization
Broyden mixing:
rms(total) = 0.96811E-01 rms(broyden)= 0.96611E-01
rms(prec ) = 0.11319E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7080
2.5145 2.5145 1.7149 1.1433 1.1433 0.5664 0.5664 0.2820 0.2820 0.2214
0.2214 0.1664 0.1546 0.1546 0.1416 0.1289 0.1206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231714.51343050
-Hartree energ DENC = -259485.13076464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3262.48214973
PAW double counting = 97318.27545973 -97478.88738699
entropy T*S EENTRO = 0.09455150
eigenvalues EBANDS = -12888.51193058
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.46307062 eV
energy without entropy = -2080.55762213 energy(sigma->0) = -2080.49458779
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 5.0481: real time 5.0491
SETDIJ: cpu time 0.1082: real time 0.1082
EDDAV: cpu time 236.1194: real time 236.1285
CHARGE: cpu time 12.8229: real time 12.8240
MIXING: cpu time 1.0229: real time 1.0229
--------------------------------------------
LOOP: cpu time 255.1215: real time 255.1328
eigenvalue-minimisations : 1304
total energy-change (2. order) :-0.9894011E-02 (-0.2633233E-02)
number of electron 960.9999060 magnetization
augmentation part 21.4032423 magnetization
Broyden mixing:
rms(total) = 0.51299E-01 rms(broyden)= 0.51065E-01
rms(prec ) = 0.62617E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7049
2.5815 2.5815 1.7139 1.2179 1.2179 0.5722 0.5722 0.3338 0.3338 0.2682
0.2189 0.2189 0.1580 0.1537 0.1537 0.1420 0.1292 0.1201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231714.51343050
-Hartree energ DENC = -259511.50955825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3262.85117114
PAW double counting = 97284.43772967 -97445.01728655
entropy T*S EENTRO = 0.08869222
eigenvalues EBANDS = -12862.53856350
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.47296463 eV
energy without entropy = -2080.56165685 energy(sigma->0) = -2080.50252871
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 5.1444: real time 5.1445
SETDIJ: cpu time 0.1238: real time 0.1238
EDDAV: cpu time 240.7139: real time 240.7231
CHARGE: cpu time 16.9675: real time 16.9678
MIXING: cpu time 0.5145: real time 0.5145
--------------------------------------------
LOOP: cpu time 263.4640: real time 263.4737
eigenvalue-minimisations : 1360
total energy-change (2. order) :-0.1808893E-01 (-0.1708665E-02)
number of electron 960.9999060 magnetization
augmentation part 21.3982701 magnetization
Broyden mixing:
rms(total) = 0.74499E-01 rms(broyden)= 0.74381E-01
rms(prec ) = 0.85618E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7412
2.7355 2.7355 1.7432 1.7432 0.9728 0.9728 0.5640 0.5640 0.3088 0.2702
0.2202 0.2202 0.1861 0.1526 0.1526 0.1457 0.1457 0.1203 0.1284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231714.51343050
-Hartree energ DENC = -259526.68366767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.03683046
PAW double counting = 97267.51398842 -97428.08148976
entropy T*S EENTRO = 0.09454619
eigenvalues EBANDS = -12847.58611183
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.49105356 eV
energy without entropy = -2080.58559975 energy(sigma->0) = -2080.52256896
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 4.9824: real time 4.9834
SETDIJ: cpu time 0.0922: real time 0.0922
EDDAV: cpu time 230.4341: real time 230.4425
CHARGE: cpu time 12.7802: real time 12.7804
MIXING: cpu time 0.5069: real time 0.5069
--------------------------------------------
LOOP: cpu time 248.7958: real time 248.8054
eigenvalue-minimisations : 1288
total energy-change (2. order) :-0.3058474E-01 (-0.2134145E-02)
number of electron 960.9999061 magnetization
augmentation part 21.4024633 magnetization
Broyden mixing:
rms(total) = 0.62058E-01 rms(broyden)= 0.61925E-01
rms(prec ) = 0.71566E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7311
3.0819 2.6432 1.6814 1.6814 1.2628 0.7356 0.7356 0.4899 0.3596 0.2527
0.2527 0.2132 0.2132 0.1784 0.1201 0.1548 0.1548 0.1290 0.1412 0.1412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231714.51343050
-Hartree energ DENC = -259554.05105481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.34224615
PAW double counting = 97236.03395748 -97396.58148380
entropy T*S EENTRO = 0.08314242
eigenvalues EBANDS = -12820.56329637
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.52163830 eV
energy without entropy = -2080.60478072 energy(sigma->0) = -2080.54935244
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 4.9419: real time 4.9420
SETDIJ: cpu time 0.1151: real time 0.1151
EDDAV: cpu time 231.5512: real time 231.5597
CHARGE: cpu time 22.1919: real time 22.1925
MIXING: cpu time 0.6269: real time 0.6269
--------------------------------------------
LOOP: cpu time 259.4269: real time 259.4361
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.1334459E-01 (-0.1757719E-02)
number of electron 960.9999061 magnetization
augmentation part 21.3911721 magnetization
Broyden mixing:
rms(total) = 0.91776E-01 rms(broyden)= 0.91683E-01
rms(prec ) = 0.10309E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7673
3.5900 2.5374 1.8649 1.8649 1.1140 0.9275 0.9275 0.5507 0.5507 0.2873
0.2873 0.2210 0.2210 0.1921 0.1553 0.1553 0.1509 0.1401 0.1196 0.1276
0.1276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231714.51343050
-Hartree energ DENC = -259564.57110034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.45445666
PAW double counting = 97223.77983010 -97384.32349456
entropy T*S EENTRO = 0.10060159
eigenvalues EBANDS = -12810.19012697
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.53498289 eV
energy without entropy = -2080.63558448 energy(sigma->0) = -2080.56851675
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 5.1702: real time 5.1704
SETDIJ: cpu time 0.0935: real time 0.0935
EDDAV: cpu time 229.9052: real time 229.9137
CHARGE: cpu time 20.7659: real time 20.7667
MIXING: cpu time 0.7555: real time 0.7555
--------------------------------------------
LOOP: cpu time 256.6904: real time 256.6999
eigenvalue-minimisations : 1320
total energy-change (2. order) :-0.1927659E-01 (-0.1064175E-02)
number of electron 960.9999061 magnetization
augmentation part 21.3929585 magnetization
Broyden mixing:
rms(total) = 0.57212E-01 rms(broyden)= 0.57143E-01
rms(prec ) = 0.64861E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7954
4.3063 2.4639 1.9944 1.9944 1.0996 1.0798 1.0798 0.5615 0.5615 0.2959
0.2789 0.2210 0.2210 0.1994 0.1632 0.1579 0.1579 0.1458 0.1406 0.1197
0.1285 0.1285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231714.51343050
-Hartree energ DENC = -259578.86933463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.57035520
PAW double counting = 97202.90239734 -97363.44428589
entropy T*S EENTRO = 0.09347653
eigenvalues EBANDS = -12796.02171866
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.55425948 eV
energy without entropy = -2080.64773601 energy(sigma->0) = -2080.58541832
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 5.2236: real time 5.2248
SETDIJ: cpu time 0.0833: real time 0.0833
EDDAV: cpu time 233.0782: real time 233.0861
CHARGE: cpu time 21.9713: real time 21.9717
MIXING: cpu time 0.6923: real time 0.6923
--------------------------------------------
LOOP: cpu time 261.0487: real time 261.0582
eigenvalue-minimisations : 1328
total energy-change (2. order) :-0.1223066E-01 (-0.6364871E-03)
number of electron 960.9999061 magnetization
augmentation part 21.3927889 magnetization
Broyden mixing:
rms(total) = 0.25022E-01 rms(broyden)= 0.24918E-01
rms(prec ) = 0.28604E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8001
4.6055 2.4683 2.0406 2.0406 1.1445 1.1445 1.0046 0.5690 0.5690 0.4583
0.3054 0.2763 0.2209 0.2209 0.1985 0.1636 0.1565 0.1565 0.1451 0.1409
0.1195 0.1269 0.1269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231714.51343050
-Hartree energ DENC = -259590.28837848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.65678274
PAW double counting = 97186.12293211 -97346.66549780
entropy T*S EENTRO = 0.09147593
eigenvalues EBANDS = -12784.69865526
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.56649014 eV
energy without entropy = -2080.65796606 energy(sigma->0) = -2080.59698211
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 5.0051: real time 5.0053
SETDIJ: cpu time 0.1186: real time 0.1186
EDDAV: cpu time 237.5116: real time 237.5201
CHARGE: cpu time 13.1563: real time 13.1566
MIXING: cpu time 0.7505: real time 0.7505
--------------------------------------------
LOOP: cpu time 256.5420: real time 256.5511
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.8473398E-02 (-0.2275131E-03)
number of electron 960.9999061 magnetization
augmentation part 21.3935865 magnetization
Broyden mixing:
rms(total) = 0.21404E-01 rms(broyden)= 0.21331E-01
rms(prec ) = 0.25187E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8389
5.3966 2.4685 2.0947 2.0947 1.2652 1.2652 0.9557 0.9557 0.5604 0.5604
0.3023 0.2758 0.2207 0.2207 0.2011 0.1735 0.1565 0.1565 0.1528 0.1413
0.1413 0.1195 0.1269 0.1269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231714.51343050
-Hartree energ DENC = -259594.33579491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.66984989
PAW double counting = 97182.07331924 -97342.61531730
entropy T*S EENTRO = 0.08900964
eigenvalues EBANDS = -12780.67088072
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.57496353 eV
energy without entropy = -2080.66397317 energy(sigma->0) = -2080.60463341
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 5.5000: real time 5.5001
SETDIJ: cpu time 0.7268: real time 0.7268
EDDAV: cpu time 234.8301: real time 234.8408
CHARGE: cpu time 18.2986: real time 18.2991
MIXING: cpu time 0.6835: real time 0.6835
--------------------------------------------
LOOP: cpu time 260.0389: real time 260.0504
eigenvalue-minimisations : 1352
total energy-change (2. order) :-0.1117760E-01 (-0.1712943E-03)
number of electron 960.9999062 magnetization
augmentation part 21.3930630 magnetization
Broyden mixing:
rms(total) = 0.10859E-01 rms(broyden)= 0.10787E-01
rms(prec ) = 0.13027E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8390
5.6274 2.5146 2.1542 2.1542 1.3318 1.3318 0.9389 0.9389 0.5593 0.5593
0.3487 0.3055 0.2777 0.2211 0.2211 0.2008 0.1729 0.1561 0.1561 0.1510
0.1405 0.1405 0.1195 0.1269 0.1269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231714.51343050
-Hartree energ DENC = -259600.79388861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.68906734
PAW double counting = 97175.96188178 -97336.50285780
entropy T*S EENTRO = 0.08963998
eigenvalues EBANDS = -12774.24483446
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.58614114 eV
energy without entropy = -2080.67578112 energy(sigma->0) = -2080.61602113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 4.8649: real time 4.8651
SETDIJ: cpu time 0.1016: real time 0.1016
EDDAV: cpu time 243.3692: real time 243.3787
CHARGE: cpu time 13.7008: real time 13.7011
MIXING: cpu time 0.7331: real time 0.7331
--------------------------------------------
LOOP: cpu time 262.7696: real time 262.7796
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.6435345E-02 (-0.1008302E-03)
number of electron 960.9999062 magnetization
augmentation part 21.3945045 magnetization
Broyden mixing:
rms(total) = 0.28216E-01 rms(broyden)= 0.28191E-01
rms(prec ) = 0.31664E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8801
6.3316 2.6490 2.2050 2.2050 1.4005 1.4005 1.0466 1.0466 0.7981 0.5613
0.5613 0.3023 0.2764 0.2206 0.2206 0.2027 0.1792 0.1576 0.1576 0.1594
0.1432 0.1432 0.1406 0.1195 0.1267 0.1267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231714.51343050
-Hartree energ DENC = -259602.58551016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.68126940
PAW double counting = 97176.34173803 -97336.88265937
entropy T*S EENTRO = 0.08681276
eigenvalues EBANDS = -12772.44907778
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.59257648 eV
energy without entropy = -2080.67938924 energy(sigma->0) = -2080.62151407
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
POTLOK: cpu time 5.0630: real time 5.0655
SETDIJ: cpu time 0.1154: real time 0.1154
EDDAV: cpu time 231.1874: real time 231.1963
CHARGE: cpu time 13.3633: real time 13.3637
MIXING: cpu time 0.8394: real time 0.8394
--------------------------------------------
LOOP: cpu time 250.5685: real time 250.5804
eigenvalue-minimisations : 1316
total energy-change (2. order) :-0.1040058E-01 (-0.7074577E-04)
number of electron 960.9999062 magnetization
augmentation part 21.3932306 magnetization
Broyden mixing:
rms(total) = 0.10823E-01 rms(broyden)= 0.10798E-01
rms(prec ) = 0.12207E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8755
6.5665 2.7340 2.2000 2.2000 1.4574 1.4574 1.0490 1.0490 0.8306 0.5623
0.5623 0.3134 0.2806 0.2806 0.2208 0.2208 0.2015 0.1768 0.1575 0.1575
0.1612 0.1450 0.1422 0.1396 0.1195 0.1267 0.1267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231714.51343050
-Hartree energ DENC = -259606.07971724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.66881543
PAW double counting = 97178.21207459 -97338.75287993
entropy T*S EENTRO = 0.08775216
eigenvalues EBANDS = -12768.95387270
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.60297706 eV
energy without entropy = -2080.69072922 energy(sigma->0) = -2080.63222778
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
POTLOK: cpu time 7.3846: real time 7.3850
SETDIJ: cpu time 0.1160: real time 0.1160
EDDAV: cpu time 233.4190: real time 233.4276
CHARGE: cpu time 13.0844: real time 13.0846
MIXING: cpu time 1.0319: real time 1.0320
--------------------------------------------
LOOP: cpu time 255.0360: real time 255.0453
eigenvalue-minimisations : 1304
total energy-change (2. order) :-0.3477747E-02 (-0.2319378E-04)
number of electron 960.9999062 magnetization
augmentation part 21.3932245 magnetization
Broyden mixing:
rms(total) = 0.11768E-01 rms(broyden)= 0.11754E-01
rms(prec ) = 0.13262E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9168
7.1528 2.9791 2.2888 2.0346 2.0346 1.1947 1.1947 0.9991 0.9991 0.8261
0.5579 0.5579 0.3009 0.2776 0.2207 0.2207 0.2028 0.1875 0.1725 0.1569
0.1569 0.1558 0.1195 0.1426 0.1426 0.1394 0.1267 0.1267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231714.51343050
-Hartree energ DENC = -259606.88424534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.66339714
PAW double counting = 97178.85419093 -97339.39539464
entropy T*S EENTRO = 0.08734552
eigenvalues EBANDS = -12768.14659903
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.60645481 eV
energy without entropy = -2080.69380033 energy(sigma->0) = -2080.63556998
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
POTLOK: cpu time 5.6017: real time 5.6019
SETDIJ: cpu time 0.1308: real time 0.1308
EDDAV: cpu time 207.7401: real time 207.7476
CHARGE: cpu time 13.0758: real time 13.0761
MIXING: cpu time 0.9484: real time 0.9485
--------------------------------------------
LOOP: cpu time 227.4969: real time 227.5049
eigenvalue-minimisations : 1108
total energy-change (2. order) :-0.6609884E-02 (-0.3014873E-04)
number of electron 960.9999062 magnetization
augmentation part 21.3925880 magnetization
Broyden mixing:
rms(total) = 0.47990E-02 rms(broyden)= 0.47799E-02
rms(prec ) = 0.55450E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9077
7.3104 3.1165 2.3016 2.0444 2.0444 1.1195 1.1195 1.0695 1.0695 0.8837
0.5574 0.5574 0.2964 0.2917 0.2763 0.2206 0.2206 0.2025 0.1862 0.1657
0.1576 0.1576 0.1572 0.1195 0.1430 0.1430 0.1394 0.1267 0.1267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231714.51343050
-Hartree energ DENC = -259608.27423810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.65306001
PAW double counting = 97178.98219553 -97339.52484376
entropy T*S EENTRO = 0.08807825
eigenvalues EBANDS = -12766.75216725
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.61306469 eV
energy without entropy = -2080.70114294 energy(sigma->0) = -2080.64242411
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
POTLOK: cpu time 5.0226: real time 5.0232
SETDIJ: cpu time 0.1099: real time 0.1099
EDDAV: cpu time 212.7993: real time 212.8104
CHARGE: cpu time 12.4787: real time 12.4790
MIXING: cpu time 0.9975: real time 0.9975
--------------------------------------------
LOOP: cpu time 231.4080: real time 231.4200
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.1769805E-02 (-0.9764133E-05)
number of electron 960.9999062 magnetization
augmentation part 21.3928924 magnetization
Broyden mixing:
rms(total) = 0.76101E-02 rms(broyden)= 0.76023E-02
rms(prec ) = 0.85428E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9440
7.6952 3.4627 2.2702 2.1650 2.1650 1.3558 1.3558 1.0284 1.0284 0.8294
0.8294 0.5580 0.5580 0.3011 0.2775 0.2207 0.2207 0.2031 0.1912 0.1743
0.1571 0.1571 0.1621 0.1551 0.1195 0.1267 0.1267 0.1426 0.1426 0.1394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231714.51343050
-Hartree energ DENC = -259608.48878711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.64816130
PAW double counting = 97179.14056678 -97339.68335437
entropy T*S EENTRO = 0.08737881
eigenvalues EBANDS = -12766.53365054
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.61483450 eV
energy without entropy = -2080.70221331 energy(sigma->0) = -2080.64396077
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
POTLOK: cpu time 5.2010: real time 5.2014
SETDIJ: cpu time 0.0859: real time 0.0859
EDDAV: cpu time 203.5272: real time 203.5364
CHARGE: cpu time 15.7778: real time 15.7782
MIXING: cpu time 1.0003: real time 1.0003
--------------------------------------------
LOOP: cpu time 225.5922: real time 225.6023
eigenvalue-minimisations : 1092
total energy-change (2. order) :-0.3679244E-02 (-0.1719515E-04)
number of electron 960.9999061 magnetization
augmentation part 21.3923645 magnetization
Broyden mixing:
rms(total) = 0.37461E-02 rms(broyden)= 0.37294E-02
rms(prec ) = 0.42247E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9399
7.8769 3.6885 2.2491 2.1726 2.1726 1.3886 1.3886 1.0233 1.0233 0.9611
0.8315 0.5586 0.5586 0.3013 0.2771 0.2336 0.2206 0.2206 0.2010 0.1897
0.1725 0.1571 0.1571 0.1572 0.1572 0.1195 0.1267 0.1267 0.1425 0.1425
0.1394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231714.51343050
-Hartree energ DENC = -259608.83655233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.63670603
PAW double counting = 97179.51629867 -97340.05868953
entropy T*S EENTRO = 0.08799195
eigenvalues EBANDS = -12766.17911916
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.61851374 eV
energy without entropy = -2080.70650569 energy(sigma->0) = -2080.64784439
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
POTLOK: cpu time 5.4637: real time 5.4639
SETDIJ: cpu time 0.1093: real time 0.1093
EDDAV: cpu time 196.5870: real time 196.5940
CHARGE: cpu time 13.6027: real time 13.6030
MIXING: cpu time 1.0855: real time 1.0856
--------------------------------------------
LOOP: cpu time 216.8482: real time 216.8558
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.1061596E-02 (-0.4442103E-05)
number of electron 960.9999061 magnetization
augmentation part 21.3925455 magnetization
Broyden mixing:
rms(total) = 0.22460E-02 rms(broyden)= 0.22359E-02
rms(prec ) = 0.25877E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9832
8.3124 4.2256 2.2480 2.2480 2.1995 1.7815 1.1930 1.1930 1.0301 1.0301
0.9321 0.7614 0.5573 0.5573 0.3010 0.2776 0.2207 0.2207 0.2033 0.1979
0.1835 0.1195 0.1267 0.1267 0.1700 0.1571 0.1571 0.1394 0.1424 0.1424
0.1562 0.1522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231714.51343050
-Hartree energ DENC = -259608.88041936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.63243699
PAW double counting = 97179.64564693 -97340.18779077
entropy T*S EENTRO = 0.08757291
eigenvalues EBANDS = -12766.13187266
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.61957534 eV
energy without entropy = -2080.70714825 energy(sigma->0) = -2080.64876631
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
POTLOK: cpu time 6.0629: real time 6.0668
SETDIJ: cpu time 0.1184: real time 0.1184
EDDAV: cpu time 202.2655: real time 202.2729
CHARGE: cpu time 12.9990: real time 12.9992
MIXING: cpu time 1.0828: real time 1.0829
--------------------------------------------
LOOP: cpu time 222.5285: real time 222.5402
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.1829928E-02 (-0.7094434E-05)
number of electron 960.9999061 magnetization
augmentation part 21.3925505 magnetization
Broyden mixing:
rms(total) = 0.30851E-02 rms(broyden)= 0.30789E-02
rms(prec ) = 0.35230E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9948
8.6515 4.6354 2.3430 2.3430 2.0644 2.0644 1.1938 1.1938 1.0280 1.0280
1.0308 0.7700 0.5577 0.5577 0.3010 0.2776 0.2207 0.2207 0.2046 0.2003
0.1873 0.1741 0.1195 0.1267 0.1267 0.1572 0.1572 0.1622 0.1393 0.1421
0.1421 0.1553 0.1507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231714.51343050
-Hartree energ DENC = -259608.87070543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.62607991
PAW double counting = 97179.66071585 -97340.20210854
entropy T*S EENTRO = 0.08760201
eigenvalues EBANDS = -12766.13783969
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.62140526 eV
energy without entropy = -2080.70900727 energy(sigma->0) = -2080.65060593
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
POTLOK: cpu time 5.1846: real time 5.1847
SETDIJ: cpu time 0.0942: real time 0.0942
EDDAV: cpu time 177.7135: real time 177.7203
CHARGE: cpu time 13.9828: real time 13.9834
MIXING: cpu time 1.1495: real time 1.1496
--------------------------------------------
LOOP: cpu time 198.1246: real time 198.1321
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.6056944E-03 (-0.2514777E-05)
number of electron 960.9999061 magnetization
augmentation part 21.3924182 magnetization
Broyden mixing:
rms(total) = 0.11707E-02 rms(broyden)= 0.11611E-02
rms(prec ) = 0.13377E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0021
8.8196 4.8499 2.4300 2.4300 2.0473 2.0473 1.2295 1.2295 1.1343 0.9884
0.9884 0.7573 0.6468 0.5567 0.5567 0.3010 0.2777 0.2207 0.2207 0.2038
0.2030 0.1857 0.1195 0.1267 0.1267 0.1710 0.1571 0.1571 0.1610 0.1547
0.1393 0.1423 0.1423 0.1481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231714.51343050
-Hartree energ DENC = -259608.86259990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.62397045
PAW double counting = 97179.62538400 -97340.16641710
entropy T*S EENTRO = 0.08779895
eigenvalues EBANDS = -12766.14499799
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.62201096 eV
energy without entropy = -2080.70980991 energy(sigma->0) = -2080.65127728
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
POTLOK: cpu time 5.2144: real time 5.2146
SETDIJ: cpu time 0.1271: real time 0.1271
EDDAV: cpu time 167.4501: real time 167.4559
CHARGE: cpu time 13.8190: real time 13.8193
MIXING: cpu time 1.2716: real time 1.2716
--------------------------------------------
LOOP: cpu time 187.8821: real time 187.8886
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.3554524E-03 (-0.9131827E-06)
number of electron 960.9999061 magnetization
augmentation part 21.3923929 magnetization
Broyden mixing:
rms(total) = 0.18284E-02 rms(broyden)= 0.18259E-02
rms(prec ) = 0.20562E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0105
9.0040 5.1036 2.5195 2.5195 2.0329 2.0329 1.3124 1.3124 1.2425 1.0133
1.0133 0.8087 0.8087 0.5573 0.5573 0.3010 0.2776 0.2207 0.2207 0.2036
0.2031 0.1858 0.1742 0.1742 0.1571 0.1571 0.1195 0.1267 0.1267 0.1556
0.1556 0.1394 0.1422 0.1422 0.1467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231714.51343050
-Hartree energ DENC = -259608.83944915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.62357103
PAW double counting = 97179.38829135 -97339.92914983
entropy T*S EENTRO = 0.08781416
eigenvalues EBANDS = -12766.16829459
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.62236641 eV
energy without entropy = -2080.71018057 energy(sigma->0) = -2080.65163780
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
POTLOK: cpu time 5.4455: real time 5.4457
SETDIJ: cpu time 0.1311: real time 0.1311
EDDAV: cpu time 166.5633: real time 166.5702
CHARGE: cpu time 13.5047: real time 13.5051
MIXING: cpu time 1.1659: real time 1.1659
--------------------------------------------
LOOP: cpu time 186.8105: real time 186.8179
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.2791102E-03 (-0.5094886E-06)
number of electron 960.9999061 magnetization
augmentation part 21.3924409 magnetization
Broyden mixing:
rms(total) = 0.80468E-03 rms(broyden)= 0.80207E-03
rms(prec ) = 0.91597E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0072
9.0664 5.1948 2.5553 2.5553 1.9993 1.9993 1.4908 1.2850 1.2850 1.0170
1.0170 0.8079 0.8079 0.5573 0.5573 0.5382 0.3010 0.2776 0.2207 0.2207
0.2058 0.2026 0.1872 0.1754 0.1195 0.1267 0.1267 0.1678 0.1572 0.1572
0.1567 0.1545 0.1393 0.1422 0.1422 0.1458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231714.51343050
-Hartree energ DENC = -259608.80869206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.62331936
PAW double counting = 97179.09654027 -97339.63730160
entropy T*S EENTRO = 0.08771329
eigenvalues EBANDS = -12766.19907542
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.62264552 eV
energy without entropy = -2080.71035881 energy(sigma->0) = -2080.65188329
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
POTLOK: cpu time 5.3922: real time 5.3924
SETDIJ: cpu time 0.1340: real time 0.1340
EDDAV: cpu time 155.3651: real time 155.3705
CHARGE: cpu time 15.2823: real time 15.2828
MIXING: cpu time 4.7667: real time 4.7669
--------------------------------------------
LOOP: cpu time 180.9403: real time 180.9466
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1418141E-03 (-0.1295317E-06)
number of electron 960.9999061 magnetization
augmentation part 21.3923907 magnetization
Broyden mixing:
rms(total) = 0.13849E-02 rms(broyden)= 0.13839E-02
rms(prec ) = 0.15512E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0205
9.1625 5.3788 2.6440 2.6440 2.0392 2.0392 1.8861 1.2040 1.2040 1.0861
1.0216 1.0216 0.8423 0.7753 0.5575 0.5575 0.3010 0.2776 0.2207 0.2207
0.2054 0.2031 0.1852 0.1843 0.1195 0.1267 0.1267 0.1703 0.1571 0.1571
0.1632 0.1540 0.1540 0.1393 0.1422 0.1422 0.1458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231714.51343050
-Hartree energ DENC = -259608.78828292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.62343823
PAW double counting = 97178.89167682 -97339.43253795
entropy T*S EENTRO = 0.08780219
eigenvalues EBANDS = -12766.21973433
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.62278734 eV
energy without entropy = -2080.71058953 energy(sigma->0) = -2080.65205473
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
POTLOK: cpu time 5.1596: real time 5.1600
SETDIJ: cpu time 0.1200: real time 0.1200
EDDAV: cpu time 161.3040: real time 161.3114
CHARGE: cpu time 14.1733: real time 14.1748
MIXING: cpu time 1.4813: real time 1.4815
--------------------------------------------
LOOP: cpu time 182.2382: real time 182.2477
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.1776049E-03 (-0.1809672E-06)
number of electron 960.9999061 magnetization
augmentation part 21.3924630 magnetization
Broyden mixing:
rms(total) = 0.23518E-03 rms(broyden)= 0.23013E-03
rms(prec ) = 0.28730E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0185
9.2068 5.4768 2.7161 2.7161 2.0844 2.0844 1.9084 1.2193 1.2193 1.0536
1.0196 1.0196 0.8601 0.7619 0.5576 0.5576 0.5492 0.3010 0.2776 0.2207
0.2207 0.2055 0.2031 0.1880 0.1802 0.1195 0.1267 0.1267 0.1710 0.1571
0.1571 0.1612 0.1560 0.1521 0.1393 0.1422 0.1422 0.1453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231714.51343050
-Hartree energ DENC = -259608.74230106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.62345615
PAW double counting = 97178.55495718 -97339.09600379
entropy T*S EENTRO = 0.08770520
eigenvalues EBANDS = -12766.26562925
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.62296494 eV
energy without entropy = -2080.71067014 energy(sigma->0) = -2080.65220001
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
POTLOK: cpu time 5.3320: real time 5.3325
SETDIJ: cpu time 0.1257: real time 0.1256
EDDAV: cpu time 151.2094: real time 151.2279
CHARGE: cpu time 14.4809: real time 14.4824
MIXING: cpu time 1.5085: real time 1.5086
--------------------------------------------
LOOP: cpu time 172.6565: real time 172.6771
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.6565896E-04 ( 0.3704232E-07)
number of electron 960.9999061 magnetization
augmentation part 21.3924552 magnetization
Broyden mixing:
rms(total) = 0.40868E-03 rms(broyden)= 0.40751E-03
rms(prec ) = 0.46480E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0346
9.2932 5.6839 3.2321 2.5774 2.1648 2.1648 1.8606 1.2576 1.2576 1.1998
1.0293 1.0293 0.9234 0.9234 0.7681 0.5575 0.5575 0.3010 0.2776 0.2207
0.2207 0.2053 0.2035 0.1890 0.1851 0.1195 0.1267 0.1267 0.1757 0.1697
0.1571 0.1571 0.1592 0.1547 0.1518 0.1393 0.1422 0.1422 0.1454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231714.51343050
-Hartree energ DENC = -259608.72261442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.62349778
PAW double counting = 97178.47040952 -97339.01145248
entropy T*S EENTRO = 0.08771581
eigenvalues EBANDS = -12766.28543744
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.62303060 eV
energy without entropy = -2080.71074641 energy(sigma->0) = -2080.65226920
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
POTLOK: cpu time 5.4060: real time 5.4066
SETDIJ: cpu time 0.1227: real time 0.1227
EDDAV: cpu time 157.7435: real time 157.7617
CHARGE: cpu time 13.3493: real time 13.3507
MIXING: cpu time 1.5033: real time 1.5034
--------------------------------------------
LOOP: cpu time 178.1248: real time 178.1451
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.8323765E-04 ( 0.1364723E-07)
number of electron 960.9999061 magnetization
augmentation part 21.3924616 magnetization
Broyden mixing:
rms(total) = 0.17893E-03 rms(broyden)= 0.17775E-03
rms(prec ) = 0.21236E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0279
9.3134 5.7491 3.3792 2.5523 2.1789 2.1789 1.8833 1.2513 1.2513 1.0630
1.0630 1.0641 0.9916 0.9916 0.7661 0.5574 0.5574 0.4552 0.3010 0.2776
0.2207 0.2207 0.2062 0.2022 0.1906 0.1836 0.1195 0.1267 0.1267 0.1736
0.1685 0.1571 0.1571 0.1599 0.1552 0.1514 0.1393 0.1422 0.1422 0.1453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231714.51343050
-Hartree energ DENC = -259608.69008883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.62357291
PAW double counting = 97178.36272925 -97338.90374829
entropy T*S EENTRO = 0.08771577
eigenvalues EBANDS = -12766.31814528
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.62311384 eV
energy without entropy = -2080.71082961 energy(sigma->0) = -2080.65235243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
POTLOK: cpu time 5.3004: real time 5.3010
SETDIJ: cpu time 0.1399: real time 0.1400
EDDAV: cpu time 167.1257: real time 167.1427
CHARGE: cpu time 16.1395: real time 16.1412
MIXING: cpu time 1.9130: real time 1.9133
--------------------------------------------
LOOP: cpu time 190.6185: real time 190.6380
eigenvalue-minimisations : 716
total energy-change (2. order) :-0.2627520E-04 ( 0.1036097E-06)
number of electron 960.9999061 magnetization
augmentation part 21.3924478 magnetization
Broyden mixing:
rms(total) = 0.26791E-03 rms(broyden)= 0.26744E-03
rms(prec ) = 0.30365E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0510
9.3676 5.9475 3.7584 2.5722 2.2980 2.0153 2.0153 1.8485 1.1768 1.1768
1.0934 1.0934 0.9936 0.9936 0.7846 0.7846 0.5574 0.5574 0.3010 0.2776
0.2207 0.2207 0.2055 0.2037 0.1964 0.1881 0.1811 0.1195 0.1267 0.1267
0.1723 0.1571 0.1571 0.1663 0.1593 0.1393 0.1421 0.1421 0.1550 0.1515
0.1453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231714.51343050
-Hartree energ DENC = -259608.68107127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.62363890
PAW double counting = 97178.37629500 -97338.91732164
entropy T*S EENTRO = 0.08773538
eigenvalues EBANDS = -12766.32726711
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.62314011 eV
energy without entropy = -2080.71087549 energy(sigma->0) = -2080.65238524
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
POTLOK: cpu time 6.3512: real time 6.3519
SETDIJ: cpu time 0.1416: real time 0.1417
EDDAV: cpu time 201.5389: real time 201.5697
CHARGE: cpu time 20.7937: real time 20.7964
MIXING: cpu time 1.9973: real time 1.9975
--------------------------------------------
LOOP: cpu time 230.8225: real time 230.8572
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4254684E-04 ( 0.8927446E-07)
number of electron 960.9999061 magnetization
augmentation part 21.3924681 magnetization
Broyden mixing:
rms(total) = 0.18438E-03 rms(broyden)= 0.18400E-03
rms(prec ) = 0.20910E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0432
9.3807 6.0112 3.8869 2.5129 2.3603 2.0934 2.0934 1.7129 1.1789 1.1789
1.1145 1.1145 0.9958 0.9958 0.7896 0.7896 0.5574 0.5574 0.4341 0.3010
0.2776 0.2207 0.2207 0.2063 0.2019 0.1991 0.1876 0.1195 0.1267 0.1267
0.1800 0.1726 0.1571 0.1571 0.1664 0.1597 0.1393 0.1421 0.1421 0.1548
0.1513 0.1453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231714.51343050
-Hartree energ DENC = -259608.66033777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.62371561
PAW double counting = 97178.40752947 -97338.94858980
entropy T*S EENTRO = 0.08769750
eigenvalues EBANDS = -12766.34804831
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.62318266 eV
energy without entropy = -2080.71088016 energy(sigma->0) = -2080.65241516
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
POTLOK: cpu time 15.9207: real time 15.9259
SETDIJ: cpu time 0.1458: real time 0.1458