vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex
MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from
svn 13539
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2022.02.21 23:30:03
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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 0.239 0.500 0.328- 39 1.40 29 1.40
2 0.240 0.501 0.674- 30 1.40 40 1.42
3 0.764 0.500 0.673- 37 1.40 31 1.40
4 0.764 0.500 0.329- 32 1.40 38 1.40
5 0.500 0.762 0.673- 34 1.40 25 1.40
6 0.501 0.237 0.329- 26 1.40 33 1.40
7 0.501 0.762 0.329- 27 1.40 36 1.40
8 0.501 0.237 0.673- 35 1.40 28 1.40
9 0.246 0.500 0.457- 55 1.42 45 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- 47 1.42 53 1.42 20 1.43
12 0.757 0.500 0.457- 54 1.42 48 1.42 19 1.43
13 0.500 0.754 0.544- 41 1.42 50 1.42 23 1.43
14 0.501 0.244 0.457- 42 1.42 49 1.42 24 1.43
15 0.500 0.754 0.457- 52 1.42 43 1.42 21 1.43
16 0.501 0.244 0.544- 51 1.42 44 1.42 22 1.43
17 0.245 0.500 0.588- 71 1.42 61 1.42 10 1.43
18 0.246 0.500 0.413- 72 1.42 62 1.42 9 1.43
19 0.758 0.500 0.414- 63 1.42 69 1.42 12 1.43
20 0.758 0.500 0.588- 70 1.42 64 1.42 11 1.43
21 0.500 0.755 0.414- 66 1.42 57 1.42 15 1.43
22 0.501 0.244 0.588- 58 1.42 65 1.42 16 1.43
23 0.500 0.755 0.588- 59 1.42 68 1.42 13 1.43
24 0.501 0.244 0.414- 60 1.42 67 1.42 14 1.43
25 0.541 0.756 0.654- 73 1.40 5 1.40 68 1.48
26 0.541 0.243 0.348- 74 1.40 6 1.40 67 1.47
27 0.460 0.756 0.347- 7 1.40 75 1.40 66 1.47
28 0.460 0.243 0.654- 76 1.40 8 1.40 65 1.47
29 0.245 0.459 0.347- 77 1.40 1 1.40 72 1.47
30 0.245 0.541 0.653- 2 1.40 78 1.41 71 1.45
31 0.758 0.459 0.654- 79 1.40 3 1.40 70 1.47
32 0.758 0.541 0.347- 80 1.40 4 1.40 69 1.47
33 0.460 0.243 0.348- 81 1.40 6 1.40 60 1.47
34 0.460 0.756 0.654- 5 1.40 82 1.40 59 1.47
35 0.541 0.243 0.654- 83 1.40 8 1.40 58 1.47
36 0.541 0.755 0.347- 84 1.40 7 1.40 57 1.47
37 0.758 0.540 0.654- 85 1.40 3 1.40 64 1.47
38 0.757 0.459 0.347- 86 1.40 4 1.40 63 1.47
39 0.245 0.541 0.347- 1 1.40 87 1.40 62 1.47
40 0.246 0.461 0.655- 88 1.38 2 1.42 61 1.48
41 0.540 0.751 0.523- 13 1.42 89 1.42 52 1.43
42 0.540 0.248 0.479- 14 1.42 90 1.42 51 1.43
43 0.460 0.751 0.479- 91 1.42 15 1.42 50 1.43
44 0.461 0.247 0.523- 16 1.42 92 1.42 49 1.43
45 0.249 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 0.754 0.460 0.523- 11 1.42 95 1.42 54 1.43
48 0.754 0.540 0.479- 96 1.42 12 1.42 53 1.43
49 0.461 0.247 0.479- 97 1.42 14 1.42 44 1.43
50 0.460 0.751 0.523- 13 1.42 98 1.42 43 1.43
51 0.541 0.248 0.523- 16 1.42 99 1.42 42 1.43
52 0.540 0.751 0.479- 100 1.42 15 1.42 41 1.43
53 0.754 0.540 0.523- 11 1.42 101 1.42 48 1.43
54 0.754 0.460 0.479- 12 1.42 102 1.42 47 1.43
55 0.249 0.540 0.478- 9 1.42 103 1.42 46 1.43
56 0.249 0.460 0.522- 10 1.42 104 1.42 45 1.43
57 0.541 0.752 0.392- 21 1.42 105 1.42 36 1.47
58 0.541 0.246 0.610- 22 1.42 106 1.42 35 1.47
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 0.248 0.461 0.610- 17 1.42 109 1.42 40 1.48
62 0.248 0.540 0.392- 110 1.42 18 1.42 39 1.47
63 0.755 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 0.461 0.246 0.610- 22 1.42 113 1.42 28 1.47
66 0.460 0.753 0.392- 21 1.42 114 1.42 27 1.47
67 0.541 0.246 0.392- 115 1.42 24 1.42 26 1.47
68 0.540 0.752 0.610- 116 1.42 23 1.42 25 1.48
69 0.755 0.540 0.392- 117 1.42 19 1.42 32 1.47
70 0.755 0.460 0.609- 20 1.42 118 1.42 31 1.47
71 0.247 0.541 0.609- 17 1.42 119 1.42 30 1.45
72 0.248 0.460 0.392- 18 1.42 120 1.42 29 1.47
73 0.581 0.749 0.673- 25 1.40 121 1.40
74 0.582 0.250 0.329- 26 1.40 122 1.40
75 0.419 0.750 0.329- 123 1.40 27 1.40
76 0.420 0.250 0.673- 124 1.40 28 1.40
77 0.252 0.419 0.329- 125 1.40 29 1.40
78 0.254 0.580 0.673- 126 1.41 30 1.41
79 0.751 0.419 0.673- 31 1.40 127 1.40
80 0.751 0.581 0.329- 32 1.40 128 1.40
81 0.420 0.250 0.329- 33 1.40 129 1.40
82 0.420 0.749 0.673- 34 1.40 130 1.40
83 0.582 0.250 0.673- 35 1.40 131 1.40
84 0.582 0.749 0.329- 36 1.40 132 1.40
85 0.751 0.581 0.673- 37 1.40 133 1.40
86 0.750 0.419 0.329- 38 1.40 134 1.40
87 0.252 0.581 0.328- 135 1.40 39 1.40
88 0.253 0.420 0.672- 40 1.38 136 1.39
89 0.579 0.741 0.544- 41 1.42 137 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 0.422 0.257 0.545- 44 1.42 140 1.42 113 1.43
93 0.259 0.421 0.457- 45 1.42 141 1.42 120 1.43
94 0.257 0.579 0.543- 46 1.42 142 1.42 119 1.43
95 0.744 0.421 0.544- 143 1.42 47 1.42 118 1.43
96 0.745 0.579 0.457- 48 1.42 144 1.42 117 1.43
97 0.422 0.257 0.457- 49 1.42 145 1.42 108 1.43
98 0.421 0.742 0.544- 146 1.42 50 1.42 107 1.43
99 0.579 0.257 0.544- 51 1.42 147 1.42 106 1.43
100 0.579 0.741 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 0.744 0.421 0.457- 54 1.42 150 1.42 111 1.43
103 0.258 0.579 0.457- 55 1.42 151 1.42 110 1.43
104 0.258 0.421 0.544- 56 1.42 152 1.42 109 1.44
105 0.579 0.742 0.414- 153 1.42 57 1.42 100 1.43
106 0.580 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 0.422 0.256 0.414- 60 1.42 156 1.42 97 1.43
109 0.258 0.422 0.588- 157 1.42 61 1.42 104 1.44
110 0.258 0.579 0.413- 158 1.42 62 1.42 103 1.43
111 0.744 0.421 0.414- 63 1.42 159 1.42 102 1.43
112 0.745 0.579 0.588- 64 1.42 160 1.42 101 1.43
113 0.422 0.256 0.588- 65 1.42 161 1.42 92 1.43
114 0.421 0.743 0.414- 162 1.42 66 1.42 91 1.43
115 0.580 0.257 0.414- 67 1.42 163 1.42 90 1.43
116 0.579 0.742 0.588- 164 1.42 68 1.42 89 1.43
117 0.745 0.579 0.414- 69 1.42 165 1.42 96 1.43
118 0.745 0.421 0.588- 70 1.42 166 1.42 95 1.43
119 0.256 0.579 0.587- 167 1.42 71 1.42 94 1.43
120 0.258 0.421 0.413- 168 1.42 72 1.42 93 1.43
121 0.618 0.730 0.654- 73 1.40 169 1.40 164 1.47
122 0.618 0.269 0.347- 170 1.40 74 1.40 163 1.47
123 0.383 0.732 0.347- 75 1.40 171 1.40 162 1.47
124 0.383 0.269 0.655- 76 1.40 172 1.40 161 1.48
125 0.270 0.382 0.347- 77 1.40 173 1.40 168 1.47
126 0.270 0.617 0.653- 174 1.40 78 1.41 167 1.45
127 0.732 0.382 0.654- 175 1.40 79 1.40 166 1.47
128 0.733 0.618 0.347- 176 1.40 80 1.40 165 1.47
129 0.383 0.268 0.347- 177 1.40 81 1.40 156 1.47
130 0.383 0.730 0.655- 178 1.39 82 1.40 155 1.48
131 0.618 0.269 0.654- 179 1.40 83 1.40 154 1.47
132 0.618 0.730 0.347- 84 1.40 180 1.40 153 1.47
133 0.732 0.617 0.654- 85 1.40 181 1.40 160 1.47
134 0.732 0.382 0.347- 182 1.40 86 1.40 159 1.47
135 0.270 0.618 0.347- 87 1.40 183 1.40 158 1.47
136 0.271 0.383 0.655- 88 1.39 184 1.40 157 1.48
137 0.616 0.726 0.523- 185 1.42 89 1.42 148 1.43
138 0.616 0.273 0.479- 186 1.42 90 1.42 147 1.43
139 0.384 0.728 0.479- 187 1.42 91 1.42 146 1.43
140 0.385 0.272 0.523- 188 1.42 92 1.42 145 1.43
141 0.274 0.384 0.479- 93 1.42 189 1.42 152 1.43
142 0.272 0.616 0.522- 94 1.42 190 1.42 151 1.43
143 0.728 0.384 0.523- 191 1.42 95 1.42 150 1.43
144 0.729 0.616 0.479- 192 1.42 96 1.42 149 1.43
145 0.385 0.272 0.479- 97 1.42 193 1.42 140 1.43
146 0.384 0.727 0.523- 98 1.42 194 1.42 139 1.43
147 0.616 0.273 0.523- 195 1.42 99 1.42 138 1.43
148 0.616 0.726 0.479- 196 1.42 100 1.42 137 1.43
149 0.729 0.616 0.523- 101 1.42 197 1.42 144 1.43
150 0.728 0.384 0.479- 198 1.42 102 1.42 143 1.43
151 0.273 0.616 0.478- 199 1.42 103 1.42 142 1.43
152 0.274 0.384 0.523- 200 1.42 104 1.42 141 1.43
153 0.617 0.728 0.392- 105 1.42 201 1.42 132 1.47
154 0.617 0.272 0.610- 106 1.42 202 1.42 131 1.47
155 0.384 0.728 0.610- 107 1.42 203 1.42 130 1.48
156 0.384 0.271 0.392- 108 1.42 204 1.42 129 1.47
157 0.273 0.384 0.610- 205 1.42 109 1.42 136 1.48
158 0.272 0.617 0.392- 110 1.42 206 1.42 135 1.47
159 0.729 0.384 0.392- 207 1.42 111 1.42 134 1.47
160 0.730 0.616 0.610- 208 1.42 112 1.42 133 1.47
161 0.384 0.271 0.610- 113 1.42 209 1.42 124 1.48
162 0.384 0.729 0.392- 210 1.42 114 1.42 123 1.47
163 0.617 0.272 0.392- 115 1.42 211 1.42 122 1.47
164 0.617 0.727 0.610- 116 1.42 212 1.42 121 1.47
165 0.730 0.616 0.392- 213 1.42 117 1.42 128 1.47
166 0.730 0.384 0.609- 214 1.42 118 1.42 127 1.47
167 0.271 0.617 0.609- 215 1.42 119 1.42 126 1.45
168 0.273 0.383 0.392- 120 1.42 216 1.42 125 1.47
169 0.655 0.711 0.673- 217 1.40 121 1.40
170 0.654 0.288 0.329- 122 1.40 218 1.40
171 0.346 0.713 0.329- 123 1.40 219 1.40
172 0.346 0.288 0.673- 220 1.40 124 1.40
173 0.289 0.345 0.329- 221 1.40 125 1.40
174 0.289 0.652 0.674- 126 1.40 222 1.42
175 0.713 0.346 0.673- 127 1.40 223 1.40
176 0.714 0.654 0.329- 128 1.40 224 1.40
177 0.347 0.287 0.329- 221 1.40 129 1.40
178 0.347 0.710 0.672- 222 1.38 130 1.39
179 0.655 0.288 0.673- 131 1.40 223 1.40
180 0.655 0.712 0.329- 224 1.40 132 1.40
181 0.713 0.654 0.673- 133 1.40 217 1.40
182 0.712 0.346 0.329- 134 1.40 218 1.40
183 0.288 0.655 0.328- 219 1.40 135 1.40
184 0.289 0.346 0.673- 220 1.40 136 1.40
185 0.651 0.705 0.544- 137 1.42 225 1.42 212 1.43
186 0.650 0.294 0.457- 138 1.42 226 1.42 211 1.43
187 0.350 0.707 0.457- 227 1.42 139 1.42 210 1.43
188 0.351 0.293 0.544- 140 1.42 228 1.42 209 1.43
189 0.295 0.350 0.457- 229 1.42 141 1.42 216 1.43
190 0.293 0.651 0.544- 230 1.42 142 1.42 215 1.43
191 0.707 0.350 0.544- 143 1.42 231 1.42 214 1.43
192 0.708 0.650 0.457- 232 1.42 144 1.42 213 1.43
193 0.351 0.293 0.457- 145 1.42 229 1.42 204 1.43
194 0.350 0.707 0.544- 230 1.42 146 1.42 203 1.44
195 0.650 0.294 0.544- 147 1.42 231 1.42 202 1.43
196 0.651 0.706 0.457- 148 1.42 232 1.42 201 1.43
197 0.708 0.650 0.544- 225 1.42 149 1.42 208 1.43
198 0.707 0.350 0.457- 150 1.42 226 1.42 207 1.43
199 0.294 0.651 0.457- 151 1.42 227 1.42 206 1.43
200 0.295 0.350 0.544- 152 1.42 228 1.42 205 1.43
201 0.651 0.706 0.414- 233 1.42 153 1.42 196 1.43
202 0.651 0.293 0.588- 234 1.42 154 1.42 195 1.43
203 0.350 0.707 0.588- 155 1.42 235 1.42 194 1.44
204 0.350 0.293 0.414- 236 1.42 156 1.42 193 1.43
205 0.294 0.350 0.588- 237 1.42 157 1.42 200 1.43
206 0.293 0.651 0.413- 238 1.42 158 1.42 199 1.43
207 0.707 0.350 0.414- 239 1.42 159 1.42 198 1.43
208 0.708 0.650 0.588- 240 1.42 160 1.42 197 1.43
209 0.351 0.293 0.588- 237 1.42 161 1.42 188 1.43
210 0.350 0.708 0.413- 162 1.42 238 1.42 187 1.43
211 0.651 0.293 0.414- 163 1.42 239 1.42 186 1.43
212 0.651 0.706 0.588- 240 1.42 164 1.42 185 1.43
213 0.708 0.650 0.414- 233 1.42 165 1.42 192 1.43
214 0.708 0.350 0.588- 234 1.42 166 1.42 191 1.43
215 0.293 0.651 0.588- 167 1.42 235 1.42 190 1.43
216 0.294 0.349 0.414- 236 1.42 168 1.42 189 1.43
217 0.684 0.683 0.654- 181 1.40 169 1.40 240 1.47
218 0.684 0.317 0.347- 170 1.40 182 1.40 239 1.47
219 0.317 0.684 0.347- 183 1.40 171 1.40 238 1.47
220 0.318 0.317 0.654- 172 1.40 184 1.40 237 1.47
221 0.317 0.316 0.347- 177 1.40 173 1.40 236 1.47
222 0.317 0.682 0.655- 178 1.38 174 1.42 235 1.48
223 0.684 0.317 0.654- 179 1.40 175 1.40 234 1.47
224 0.684 0.683 0.347- 180 1.40 176 1.40 233 1.47
225 0.681 0.680 0.523- 185 1.42 197 1.42 232 1.43
226 0.681 0.320 0.479- 186 1.42 198 1.42 231 1.43
227 0.319 0.681 0.479- 187 1.42 199 1.42 230 1.43
228 0.320 0.320 0.523- 188 1.42 200 1.42 229 1.43
229 0.320 0.319 0.479- 189 1.42 193 1.42 228 1.43
230 0.319 0.681 0.522- 190 1.42 194 1.42 227 1.43
231 0.681 0.320 0.523- 195 1.42 191 1.42 226 1.43
232 0.681 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 0.682 0.319 0.609- 202 1.42 214 1.42 223 1.47
235 0.319 0.681 0.610- 215 1.42 203 1.42 222 1.48
236 0.319 0.318 0.392- 204 1.42 216 1.42 221 1.47
237 0.320 0.319 0.609- 209 1.42 205 1.42 220 1.47
238 0.319 0.682 0.392- 206 1.42 210 1.42 219 1.47
239 0.682 0.319 0.392- 207 1.42 211 1.42 218 1.47
240 0.682 0.681 0.610- 212 1.42 208 1.42 217 1.47
241 0.285 0.573 0.739-
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 .
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)
0.238990450 0.499859210 0.328366920
0.240256950 0.501450450 0.674243550
0.764301820 0.499746690 0.672931730
0.763951500 0.500051200 0.328699020
0.500305200 0.762290620 0.672941620
0.500601400 0.236760160 0.328896710
0.500535670 0.761812370 0.328843540
0.500813310 0.237122920 0.673147400
0.245919070 0.500022340 0.456895010
0.245174170 0.500210250 0.543885590
0.757053980 0.499866890 0.544280880
0.756968440 0.499935510 0.457293100
0.500409920 0.754167880 0.544331690
0.500579540 0.244284110 0.457481370
0.500408680 0.754230850 0.457391850
0.500633710 0.244403090 0.544446120
0.244556200 0.500392200 0.587568550
0.245541040 0.499982470 0.413178790
0.757503350 0.499969460 0.413574160
0.757659800 0.499830690 0.587995040
0.500443970 0.754942440 0.413668370
0.500685610 0.243836480 0.588150440
0.500429950 0.754872290 0.588020450
0.500582930 0.243601360 0.413764030
0.540954800 0.755515290 0.654483410
0.541143950 0.243260210 0.347502770
0.459911320 0.755952190 0.347414490
0.460248770 0.243463210 0.654452500
0.245164040 0.459305610 0.347023100
0.245439850 0.540666160 0.652816690
0.757907610 0.459234460 0.654216290
0.757917370 0.540628490 0.347371150
0.460021420 0.242985690 0.347521510
0.459903620 0.755940450 0.653999180
0.541299070 0.243484890 0.654337170
0.541087580 0.755282100 0.347406430
0.757902370 0.540298420 0.654293250
0.757432500 0.459485160 0.347276340
0.245078140 0.540509550 0.346861320
0.245957630 0.460648380 0.654737460
0.540318000 0.750810520 0.522677730
0.540496830 0.247744110 0.479132260
0.460430940 0.751434030 0.479071880
0.460666470 0.247370230 0.522800300
0.249086860 0.460165800 0.478752080
0.248150190 0.540131320 0.522001680
0.753642660 0.459973640 0.522562400
0.753967290 0.539862220 0.479022160
0.460646430 0.247291550 0.479186880
0.460420710 0.751344430 0.522675380
0.540518680 0.247797930 0.522732180
0.540319040 0.750813090 0.479076510
0.753973190 0.539829840 0.522631360
0.753569250 0.460008350 0.478953680
0.248658810 0.540030210 0.478452700
0.248882490 0.460251200 0.522397410
0.540575570 0.752272880 0.392284060
0.540805000 0.246477580 0.609508210
0.460295020 0.752692370 0.609325440
0.460451150 0.245893650 0.392372900
0.247855970 0.460608000 0.609582520
0.247910450 0.540100560 0.391736000
0.754682660 0.459885840 0.392147970
0.755138980 0.539921270 0.609438760
0.460589490 0.246253170 0.609589830
0.460297690 0.752949400 0.392272500
0.540684360 0.246271930 0.392350580
0.540496520 0.752353330 0.609553900
0.755141320 0.540134000 0.392224600
0.755007710 0.459711280 0.609369730
0.246864790 0.540606020 0.608675390
0.248061180 0.459819040 0.391893810
0.581477120 0.748611950 0.672739800
0.581590660 0.250127940 0.328868380
0.419362910 0.749775770 0.328721360
0.419773620 0.250331890 0.672873140
0.251697340 0.418702100 0.328573330
0.253804120 0.580195870 0.673440000
0.751010850 0.418779420 0.672785230
0.751276910 0.581152210 0.328785300
0.419546890 0.249680900 0.328919130
0.419793730 0.749049420 0.673365920
0.581766700 0.250335760 0.672917400
0.581606000 0.748548370 0.328904150
0.750885150 0.580695420 0.672928690
0.750367810 0.419056850 0.328690750
0.251540680 0.581078870 0.328307920
0.253147410 0.420084880 0.671975650
0.579223340 0.741443730 0.544433320
0.579365100 0.257341570 0.457410750
0.421364340 0.742606440 0.457376040
0.421741780 0.256753800 0.544523430
0.258524180 0.421200120 0.457165410
0.256944880 0.579304380 0.543492810
0.743998230 0.421088270 0.544246330
0.744531920 0.578820820 0.457374390
0.421694670 0.256568090 0.457479360
0.421366760 0.742302370 0.544361010
0.579416570 0.257433250 0.544385050
0.579266160 0.741445080 0.457401840
0.744471760 0.578722810 0.544371130
0.743830260 0.421161680 0.457247520
0.257937340 0.579039690 0.456799130
0.258438720 0.421487110 0.544400720
0.579482760 0.742084140 0.413671790
0.579637950 0.256838610 0.588105590
0.421305630 0.742721360 0.588077640
0.421514020 0.255941380 0.413751580
0.258051260 0.421534070 0.588268820
0.257638250 0.579136210 0.413086580
0.744311440 0.421015760 0.413517700
0.744939330 0.578841480 0.588100970
0.421608810 0.256278210 0.588273970
0.421238100 0.743299530 0.413634840
0.579549100 0.256674300 0.413690520
0.579410210 0.742096600 0.588181280
0.745083270 0.579043120 0.413649050
0.744634140 0.420873400 0.587973150
0.256272360 0.579482540 0.587036780
0.258023040 0.420936520 0.413421930
0.618175640 0.730054270 0.654423760
0.618141270 0.268958740 0.347365710
0.382545060 0.731540550 0.347262380
0.383014870 0.268802910 0.654657920
0.270018440 0.382035140 0.347260870
0.270114620 0.617195940 0.652876970
0.732147230 0.382279540 0.654259400
0.732632650 0.617724020 0.347408670
0.382907150 0.268253870 0.347451530
0.383259660 0.730151840 0.654688180
0.618298450 0.269166020 0.654386550
0.618344890 0.730197930 0.347425780
0.732137660 0.617268350 0.654448360
0.731631140 0.382497120 0.347234680
0.269630160 0.617942550 0.346869520
0.270972840 0.382789340 0.654658560
0.616267390 0.726192220 0.522744820
0.616284220 0.272944230 0.479055750
0.384169310 0.727631750 0.479053170
0.384794890 0.272152730 0.522771870
0.273748710 0.384258050 0.479035650
0.272284970 0.616446090 0.522053310
0.728261520 0.384251960 0.522556260
0.728904360 0.615683270 0.479101110
0.384752800 0.272058180 0.479164600
0.384158470 0.727425860 0.522716550
0.616308470 0.272975180 0.522662960
0.616292480 0.726207610 0.479125980
0.728846990 0.615627000 0.522712080
0.728182120 0.384284560 0.478938080
0.272725930 0.616289330 0.478495040
0.273779150 0.384423770 0.522695530
0.616966940 0.727506780 0.392293930
0.616960760 0.271791980 0.609500360
0.383987040 0.727952880 0.609642600
0.384165550 0.270803060 0.392331410
0.273041580 0.384105130 0.609606470
0.272107380 0.616678530 0.391745910
0.729165020 0.383769320 0.392112170
0.729765110 0.616048690 0.609553710
0.384274300 0.271220510 0.609697490
0.383762270 0.728935340 0.392129120
0.616835820 0.271635230 0.392237330
0.616847830 0.727409460 0.609551910
0.730073640 0.616364220 0.392275100
0.729543370 0.383616520 0.609391980
0.271173010 0.616565020 0.608729440
0.272639560 0.383436780 0.392123920
0.654648890 0.711268350 0.673124310
0.654435260 0.288084440 0.328746150
0.346032460 0.712903640 0.328533560
0.346439970 0.287754090 0.673114910
0.288680680 0.345426950 0.328708640
0.288954240 0.651931860 0.674359870
0.712966020 0.346022670 0.672877860
0.713538320 0.654098000 0.328868100
0.346506300 0.287236080 0.328873820
0.347031230 0.710357750 0.672127910
0.654665470 0.288237230 0.672884220
0.654965040 0.711595570 0.328846610
0.712982060 0.653576570 0.673024080
0.712453450 0.346203410 0.328644980
0.288213870 0.654618550 0.328347540
0.289404550 0.346068780 0.673413070
0.650530480 0.705462570 0.544438360
0.650335950 0.293964970 0.457314900
0.349905200 0.707059790 0.457203370
0.350799770 0.293335800 0.544433680
0.294542800 0.349961090 0.457392550
0.292987940 0.650697650 0.543970280
0.707068090 0.350285210 0.544275110
0.707641700 0.649642650 0.457425880
0.350698780 0.293134900 0.457455500
0.349843880 0.706705680 0.544472370
0.650402590 0.293997920 0.544335580
0.650598510 0.705538190 0.457440370
0.707528010 0.649518950 0.544435940
0.706946820 0.350318730 0.457251780
0.293550620 0.650573760 0.456943100
0.294653870 0.350250980 0.544383410
0.650998250 0.706103740 0.413708490
0.650790870 0.293496130 0.588072170
0.349674740 0.706732720 0.588348720
0.350335320 0.292564850 0.413721460
0.294321100 0.350016860 0.588105510
0.293291950 0.650813730 0.413219050
0.707366900 0.349983100 0.413515100
0.707919890 0.649814470 0.588166790
0.350507680 0.292948280 0.588138610
0.349678030 0.707546040 0.413454240
0.650663060 0.293439110 0.413578240
0.650858000 0.705943630 0.588163370
0.708163300 0.650060590 0.413700240
0.707610970 0.349906030 0.588010770
0.292561690 0.650735240 0.587664620
0.294043800 0.349490380 0.413648650
0.683987990 0.682615990 0.654412810
0.683587570 0.317032790 0.347267720
0.316861700 0.683946390 0.347055910
0.317613650 0.316698920 0.654092330
0.317435190 0.316213710 0.347442430
0.317339420 0.681795250 0.654869060
0.683913540 0.317013270 0.654294600
0.684364790 0.682982050 0.347475190
0.681213740 0.679719960 0.522746640
0.680810120 0.319988200 0.478977850
0.319342410 0.681122540 0.478817380
0.320477330 0.319541410 0.522740600
0.320422750 0.319414000 0.479123320
0.319226170 0.681073370 0.522474180
0.680850150 0.319984290 0.522602810
0.681264650 0.679771640 0.479133400
0.682278100 0.680838990 0.392326330
0.681860000 0.319045670 0.609423720
0.318583750 0.681002220 0.609705870
0.319472400 0.318305390 0.392301720
0.319693970 0.318810510 0.609401730
0.318781910 0.681945430 0.391920270
0.681631440 0.319060770 0.392150570
0.682034490 0.680580210 0.609556680
0.284958590 0.573474460 0.739217440
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= 601
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 = 0.42E-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 120
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)
0.23899045 0.49985921 0.32836692
0.24025695 0.50145045 0.67424355
0.76430182 0.49974669 0.67293173
0.76395150 0.50005120 0.32869902
0.50030520 0.76229062 0.67294162
0.50060140 0.23676016 0.32889671
0.50053567 0.76181237 0.32884354
0.50081331 0.23712292 0.67314740
0.24591907 0.50002234 0.45689501
0.24517417 0.50021025 0.54388559
0.75705398 0.49986689 0.54428088
0.75696844 0.49993551 0.45729310
0.50040992 0.75416788 0.54433169
0.50057954 0.24428411 0.45748137
0.50040868 0.75423085 0.45739185
0.50063371 0.24440309 0.54444612
0.24455620 0.50039220 0.58756855
0.24554104 0.49998247 0.41317879
0.75750335 0.49996946 0.41357416
0.75765980 0.49983069 0.58799504
0.50044397 0.75494244 0.41366837
0.50068561 0.24383648 0.58815044
0.50042995 0.75487229 0.58802045
0.50058293 0.24360136 0.41376403
0.54095480 0.75551529 0.65448341
0.54114395 0.24326021 0.34750277
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position of ions in cartesian coordinates (Angst):
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20.88044638 9.81403809 15.70089392
9.79423171 20.89002830 15.69563372
9.82903971 9.80033504 17.13543687
9.82736574 9.79642738 15.70566243
9.79066663 20.88852026 17.12670362
20.88167410 9.81391817 17.13092011
20.89438682 20.84859620 15.70599285
20.92546933 20.88133182 12.86045710
20.91264620 9.78513070 19.97690954
9.77096361 20.88633809 19.98615842
9.79821851 9.76242631 12.85965038
9.80501406 9.77791834 19.97618871
9.77704118 20.91526634 12.84714645
20.90563626 9.78559382 12.85469568
20.91799781 20.87339504 19.98126797
8.73967996 17.58846169 24.23154768
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 559847
maximum and minimum number of plane-waves per node : 559847 559847
maximum number of plane-waves: 559847
maximum index in each direction:
IXMAX= 50 IYMAX= 50 IZMAX= 53
IXMIN= -50 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 8205014. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22235. kBytes
fftplans : 985680. kBytes
grid : 1764360. kBytes
one-center: 740. kBytes
wavefun : 5401999. kBytes
INWAV: cpu time 0.0001: real time 0.0001
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 1061
Maximum index for augmentation-charges 1352 (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 0.2107: real time 0.2107
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 12.4640: real time 12.4608
SETDIJ: cpu time 0.1947: real time 0.1946
EDDAV: cpu time 63.5676: real time 63.9356
DOS: cpu time 0.0016: real time 0.0016
--------------------------------------------
LOOP: cpu time 76.2296: real time 76.5944
eigenvalue-minimisations : 1450
total energy-change (2. order) : 0.9342858E+04 (-0.2500631E+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 = 231899.87848787
-Hartree energ DENC = -256418.26459841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3127.35770031
PAW double counting = 26047.42515864 -26184.09143052
entropy T*S EENTRO = 0.02777525
eigenvalues EBANDS = -4606.17623760
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 9342.85827567 eV
energy without entropy = 9342.83050042 energy(sigma->0) = 9342.84901725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 78.0576: real time 78.3858
DOS: cpu time 0.0017: real time 0.0017
--------------------------------------------
LOOP: cpu time 78.0598: real time 78.3879
eigenvalue-minimisations : 1876
total energy-change (2. order) :-0.8077805E+04 (-0.7457017E+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 = 231899.87848787
-Hartree energ DENC = -256418.26459841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3127.35770031
PAW double counting = 26047.42515864 -26184.09143052
entropy T*S EENTRO = -0.00411671
eigenvalues EBANDS = -12683.94916130
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1265.05346001 eV
energy without entropy = 1265.05757672 energy(sigma->0) = 1265.05483225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 67.7671: real time 68.1299
DOS: cpu time 0.0015: real time 0.0015
--------------------------------------------
LOOP: cpu time 67.7691: real time 68.1320
eigenvalue-minimisations : 1572
total energy-change (2. order) :-0.3149752E+04 (-0.3049315E+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 = 231899.87848787
-Hartree energ DENC = -256418.26459841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3127.35770031
PAW double counting = 26047.42515864 -26184.09143052
entropy T*S EENTRO = -0.02936330
eigenvalues EBANDS = -15833.67568141
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1884.69830669 eV
energy without entropy = -1884.66894339 energy(sigma->0) = -1884.68851892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 64.6089: real time 64.9740
DOS: cpu time 0.0017: real time 0.0017
--------------------------------------------
LOOP: cpu time 64.6110: real time 64.9761
eigenvalue-minimisations : 1476
total energy-change (2. order) :-0.3275886E+03 (-0.3114395E+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 = 231899.87848787
-Hartree energ DENC = -256418.26459841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3127.35770031
PAW double counting = 26047.42515864 -26184.09143052
entropy T*S EENTRO = -0.09528254
eigenvalues EBANDS = -16161.19832808
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2212.28687259 eV
energy without entropy = -2212.19159006 energy(sigma->0) = -2212.25511175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 65.1578: real time 65.4858
DOS: cpu time 0.0017: real time 0.0017
CHARGE: cpu time 2.9675: real time 2.9683
MIXING: cpu time 0.3658: real time 0.3657
--------------------------------------------
LOOP: cpu time 68.4933: real time 68.8220
eigenvalue-minimisations : 1492
total energy-change (2. order) :-0.1023930E+02 (-0.9774734E+01)
number of electron 960.9999714 magnetization
augmentation part 23.6903595 magnetization
Broyden mixing:
rms(total) = 0.67827E+01 rms(broyden)= 0.67805E+01
rms(prec ) = 0.69605E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231899.87848787
-Hartree energ DENC = -256418.26459841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3127.35770031
PAW double counting = 26047.42515864 -26184.09143052
entropy T*S EENTRO = -0.21349259
eigenvalues EBANDS = -16171.31941832
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2222.52617289 eV
energy without entropy = -2222.31268030 energy(sigma->0) = -2222.45500869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 11.1987: real time 11.1954
SETDIJ: cpu time 0.1956: real time 0.1956
EDDAV: cpu time 59.8160: real time 60.1738
DOS: cpu time 0.0018: real time 0.0018
CHARGE: cpu time 2.9729: real time 2.9725
MIXING: cpu time 0.3966: real time 0.3965
--------------------------------------------
LOOP: cpu time 74.5821: real time 74.9361
eigenvalue-minimisations : 1332
total energy-change (2. order) : 0.9996557E+02 (-0.1053265E+02)
number of electron 960.9999671 magnetization
augmentation part 22.7801541 magnetization
Broyden mixing:
rms(total) = 0.42025E+01 rms(broyden)= 0.42013E+01
rms(prec ) = 0.43295E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6275
1.6275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231899.87848787
-Hartree energ DENC = -257731.49178608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3184.12194722
PAW double counting = 47174.72436468 -47327.50715623
entropy T*S EENTRO = -0.21586240
eigenvalues EBANDS = -14798.77202295
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2122.56060776 eV
energy without entropy = -2122.34474536 energy(sigma->0) = -2122.48865363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 11.2833: real time 11.2800
SETDIJ: cpu time 0.1949: real time 0.1949
EDDAV: cpu time 65.9776: real time 66.2778
DOS: cpu time 0.0017: real time 0.0017
CHARGE: cpu time 3.1070: real time 3.1065
MIXING: cpu time 0.4164: real time 0.4162
--------------------------------------------
LOOP: cpu time 80.9816: real time 81.2778
eigenvalue-minimisations : 1516
total energy-change (2. order) : 0.1278072E+01 (-0.1210931E+02)
number of electron 960.9999768 magnetization
augmentation part 22.0876376 magnetization
Broyden mixing:
rms(total) = 0.34433E+01 rms(broyden)= 0.34394E+01
rms(prec ) = 0.38133E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2728
2.0849 0.4606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231899.87848787
-Hartree energ DENC = -258879.24889010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3235.67972003
PAW double counting = 74408.89624348 -74571.59319920
entropy T*S EENTRO = 0.02715190
eigenvalues EBANDS = -13691.62346970
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2121.28253558 eV
energy without entropy = -2121.30968748 energy(sigma->0) = -2121.29158621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 11.2415: real time 11.2383
SETDIJ: cpu time 0.1949: real time 0.1949
EDDAV: cpu time 64.9186: real time 65.2258
DOS: cpu time 0.0018: real time 0.0018
CHARGE: cpu time 3.1128: real time 3.1124
MIXING: cpu time 0.4367: real time 0.4366
--------------------------------------------
LOOP: cpu time 79.9069: real time 80.2103
eigenvalue-minimisations : 1484
total energy-change (2. order) : 0.2123983E+02 (-0.5626107E+01)
number of electron 960.9999696 magnetization
augmentation part 21.8551493 magnetization
Broyden mixing:
rms(total) = 0.30234E+01 rms(broyden)= 0.30179E+01
rms(prec ) = 0.34529E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9786
2.1800 0.3779 0.3779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231899.87848787
-Hartree energ DENC = -259323.04649418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3254.73797326
PAW double counting = 86931.23549063 -87096.48397004
entropy T*S EENTRO = -0.10227820
eigenvalues EBANDS = -13242.96333147
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2100.04270201 eV
energy without entropy = -2099.94042381 energy(sigma->0) = -2100.00860928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 11.2413: real time 11.2381
SETDIJ: cpu time 0.1948: real time 0.1948
EDDAV: cpu time 63.8448: real time 64.1359
DOS: cpu time 0.0018: real time 0.0018
CHARGE: cpu time 3.1133: real time 3.1128
MIXING: cpu time 0.4587: real time 0.4585
--------------------------------------------
LOOP: cpu time 78.8552: real time 79.1424
eigenvalue-minimisations : 1452
total energy-change (2. order) : 0.1091744E+02 (-0.4481818E+01)
number of electron 960.9999749 magnetization
augmentation part 21.5620342 magnetization
Broyden mixing:
rms(total) = 0.20851E+01 rms(broyden)= 0.20778E+01
rms(prec ) = 0.24032E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8853
2.2522 0.5477 0.5477 0.1938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231899.87848787
-Hartree energ DENC = -259416.84978857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3258.24223530
PAW double counting = 89830.74029450 -89996.06429150
entropy T*S EENTRO = -0.03060090
eigenvalues EBANDS = -13141.74302267
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2089.12526585 eV
energy without entropy = -2089.09466494 energy(sigma->0) = -2089.11506555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 11.2525: real time 11.2492
SETDIJ: cpu time 0.1948: real time 0.1948
EDDAV: cpu time 64.6679: real time 64.9583
DOS: cpu time 0.0018: real time 0.0018
CHARGE: cpu time 3.1293: real time 3.1288
MIXING: cpu time 0.4805: real time 0.4804
--------------------------------------------
LOOP: cpu time 79.7273: real time 80.0138
eigenvalue-minimisations : 1476
total energy-change (2. order) : 0.2864564E+01 (-0.1910633E+01)
number of electron 960.9999707 magnetization
augmentation part 21.4582874 magnetization
Broyden mixing:
rms(total) = 0.17307E+01 rms(broyden)= 0.17255E+01
rms(prec ) = 0.19686E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8049
2.2871 0.6490 0.6490 0.2671 0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231899.87848787
-Hartree energ DENC = -259473.13180270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3260.06715830
PAW double counting = 92269.13488221 -92433.89910948
entropy T*S EENTRO = 0.07837580
eigenvalues EBANDS = -13085.09011361
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2086.26070148 eV
energy without entropy = -2086.33907727 energy(sigma->0) = -2086.28682674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 11.2697: real time 11.2664
SETDIJ: cpu time 0.1948: real time 0.1948
EDDAV: cpu time 64.1371: real time 64.4393
DOS: cpu time 0.0016: real time 0.0016
CHARGE: cpu time 3.1276: real time 3.1272
MIXING: cpu time 0.5040: real time 0.5038
--------------------------------------------
LOOP: cpu time 79.2354: real time 79.5337
eigenvalue-minimisations : 1460
total energy-change (2. order) : 0.2895039E+01 (-0.9222588E+00)
number of electron 960.9999725 magnetization
augmentation part 21.3852834 magnetization
Broyden mixing:
rms(total) = 0.97973E+00 rms(broyden)= 0.97493E+00
rms(prec ) = 0.10890E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7792
2.3026 0.8285 0.5806 0.5806 0.2160 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231899.87848787
-Hartree energ DENC = -259495.44347807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3260.51612470
PAW double counting = 93782.51721417 -93946.51947987
entropy T*S EENTRO = -0.00667684
eigenvalues EBANDS = -13061.00927463
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2083.36566254 eV
energy without entropy = -2083.35898571 energy(sigma->0) = -2083.36343693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 11.2695: real time 11.2664
SETDIJ: cpu time 0.1935: real time 0.1935
EDDAV: cpu time 64.3838: real time 64.6750
DOS: cpu time 0.0018: real time 0.0018
CHARGE: cpu time 3.1411: real time 3.1407
MIXING: cpu time 0.5356: real time 0.5354
--------------------------------------------
LOOP: cpu time 79.5259: real time 79.8133
eigenvalue-minimisations : 1468
total energy-change (2. order) :-0.6992677E+00 (-0.8460994E+00)
number of electron 960.9999688 magnetization
augmentation part 21.4233895 magnetization
Broyden mixing:
rms(total) = 0.12232E+01 rms(broyden)= 0.12198E+01
rms(prec ) = 0.14314E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7806
2.2998 1.3725 0.5948 0.5948 0.2495 0.1879 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231899.87848787
-Hartree energ DENC = -259503.64551775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3260.32274215
PAW double counting = 95107.77831257 -95270.72483498
entropy T*S EENTRO = 0.03131833
eigenvalues EBANDS = -13054.40685853
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2084.06493021 eV
energy without entropy = -2084.09624854 energy(sigma->0) = -2084.07536966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 11.3489: real time 11.3458
SETDIJ: cpu time 0.1947: real time 0.1947
EDDAV: cpu time 64.1425: real time 64.4409
DOS: cpu time 0.0018: real time 0.0018
CHARGE: cpu time 3.1403: real time 3.1399
MIXING: cpu time 0.5677: real time 0.5675
--------------------------------------------
LOOP: cpu time 79.3966: real time 79.6913
eigenvalue-minimisations : 1460
total energy-change (2. order) : 0.6746517E+00 (-0.7938219E+00)
number of electron 960.9999721 magnetization
augmentation part 21.4308840 magnetization
Broyden mixing:
rms(total) = 0.99365E+00 rms(broyden)= 0.98953E+00
rms(prec ) = 0.11648E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7629
2.2897 1.6741 0.6283 0.6283 0.3504 0.2174 0.1743 0.1408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231899.87848787
-Hartree energ DENC = -259515.38756101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3260.09223216
PAW double counting = 96173.24017296 -96335.19946057
entropy T*S EENTRO = -0.03378212
eigenvalues EBANDS = -13042.68178798
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2083.39027856 eV
energy without entropy = -2083.35649644 energy(sigma->0) = -2083.37901785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 11.4061: real time 11.4028
SETDIJ: cpu time 0.1947: real time 0.1947
EDDAV: cpu time 63.8520: real time 64.1488
DOS: cpu time 0.0018: real time 0.0018
CHARGE: cpu time 3.1424: real time 3.1419
MIXING: cpu time 0.5990: real time 0.5988
--------------------------------------------
LOOP: cpu time 79.1965: real time 79.4893
eigenvalue-minimisations : 1452
total energy-change (2. order) : 0.7958335E+00 (-0.3739780E+00)
number of electron 960.9999708 magnetization
augmentation part 21.4253683 magnetization
Broyden mixing:
rms(total) = 0.67189E+00 rms(broyden)= 0.66887E+00
rms(prec ) = 0.75177E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7645
2.2924 1.9167 0.7076 0.7076 0.5141 0.2150 0.2150 0.1705 0.1416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231899.87848787
-Hartree energ DENC = -259533.07753250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3260.03156605
PAW double counting = 96846.68906275 -97008.02960407
entropy T*S EENTRO = 0.10265281
eigenvalues EBANDS = -13024.89049809
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2082.59444506 eV
energy without entropy = -2082.69709787 energy(sigma->0) = -2082.62866266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 11.4390: real time 11.4358
SETDIJ: cpu time 0.1948: real time 0.1948
EDDAV: cpu time 64.4063: real time 64.7063
DOS: cpu time 0.0018: real time 0.0018
CHARGE: cpu time 3.1405: real time 3.1400
MIXING: cpu time 0.6303: real time 0.6301
--------------------------------------------
LOOP: cpu time 79.8133: real time 80.1094
eigenvalue-minimisations : 1468
total energy-change (2. order) : 0.4833263E-01 (-0.1855205E+00)
number of electron 960.9999726 magnetization
augmentation part 21.4258146 magnetization
Broyden mixing:
rms(total) = 0.61253E+00 rms(broyden)= 0.61010E+00
rms(prec ) = 0.69436E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7378
2.2952 2.0028 0.7746 0.6727 0.6727 0.2389 0.2389 0.1723 0.1723 0.1378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231899.87848787
-Hartree energ DENC = -259562.22347018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3260.31846692
PAW double counting = 97362.86079742 -97523.78973598
entropy T*S EENTRO = 0.12423868
eigenvalues EBANDS = -12996.41631729
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2082.54611243 eV
energy without entropy = -2082.67035111 energy(sigma->0) = -2082.58752532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 11.4534: real time 11.4506
SETDIJ: cpu time 0.1947: real time 0.1947
EDDAV: cpu time 63.0792: real time 63.3782
DOS: cpu time 0.0018: real time 0.0018
CHARGE: cpu time 3.1407: real time 3.1403
MIXING: cpu time 0.6644: real time 0.6642
--------------------------------------------
LOOP: cpu time 78.5348: real time 78.8303
eigenvalue-minimisations : 1428
total energy-change (2. order) : 0.2775586E+00 (-0.1862842E+00)
number of electron 960.9999712 magnetization
augmentation part 21.4212898 magnetization
Broyden mixing:
rms(total) = 0.37237E+00 rms(broyden)= 0.37055E+00
rms(prec ) = 0.42247E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7081
2.2180 2.1198 0.9926 0.6220 0.6220 0.3232 0.2257 0.1897 0.1754 0.1638
0.1374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231899.87848787
-Hartree energ DENC = -259583.80717493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3260.64487244
PAW double counting = 97555.25492713 -97716.02238831
entropy T*S EENTRO = 0.12121431
eigenvalues EBANDS = -12975.03991251
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2082.26855387 eV
energy without entropy = -2082.38976817 energy(sigma->0) = -2082.30895863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 11.4678: real time 11.4647
SETDIJ: cpu time 0.1948: real time 0.1947
EDDAV: cpu time 62.2679: real time 62.5699
DOS: cpu time 0.0018: real time 0.0018
CHARGE: cpu time 3.1335: real time 3.1331
MIXING: cpu time 0.7066: real time 0.7063
--------------------------------------------
LOOP: cpu time 77.7729: real time 78.0711
eigenvalue-minimisations : 1404
total energy-change (2. order) : 0.1266248E+00 (-0.5790974E-01)
number of electron 960.9999714 magnetization
augmentation part 21.4188929 magnetization
Broyden mixing:
rms(total) = 0.20835E+00 rms(broyden)= 0.20775E+00
rms(prec ) = 0.23728E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6801
2.1599 2.1599 1.1210 0.5986 0.5986 0.3193 0.3193 0.2147 0.2093 0.1719
0.1525 0.1363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231899.87848787
-Hartree energ DENC = -259595.84787595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3260.81493399
PAW double counting = 97580.69224517 -97741.38213984
entropy T*S EENTRO = 0.13549429
eigenvalues EBANDS = -12963.13449474
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2082.14192908 eV
energy without entropy = -2082.27742336 energy(sigma->0) = -2082.18709384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 11.4731: real time 11.4701
SETDIJ: cpu time 0.1949: real time 0.1949
EDDAV: cpu time 62.2203: real time 62.5171
DOS: cpu time 0.0018: real time 0.0018
CHARGE: cpu time 3.1413: real time 3.1408
MIXING: cpu time 0.7478: real time 0.7475
--------------------------------------------
LOOP: cpu time 77.7798: real time 78.0728
eigenvalue-minimisations : 1404
total energy-change (2. order) : 0.1830631E-01 (-0.1654501E-01)
number of electron 960.9999715 magnetization
augmentation part 21.4175616 magnetization
Broyden mixing:
rms(total) = 0.16098E+00 rms(broyden)= 0.16053E+00
rms(prec ) = 0.18775E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6881
2.0898 2.0898 1.4958 0.6315 0.6315 0.5287 0.4264 0.2137 0.2137 0.1730
0.1730 0.1362 0.1429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231899.87848787
-Hartree energ DENC = -259605.48252962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3260.97435352
PAW double counting = 97538.23758874 -97698.91214805
entropy T*S EENTRO = 0.13017717
eigenvalues EBANDS = -12953.65097253
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2082.12362277 eV
energy without entropy = -2082.25379994 energy(sigma->0) = -2082.16701516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 11.4970: real time 11.4939
SETDIJ: cpu time 0.1947: real time 0.1947
EDDAV: cpu time 61.1778: real time 61.4727
DOS: cpu time 0.0018: real time 0.0018
CHARGE: cpu time 3.1417: real time 3.1413
MIXING: cpu time 0.7872: real time 0.7869
--------------------------------------------
LOOP: cpu time 76.8008: real time 77.0918
eigenvalue-minimisations : 1372
total energy-change (2. order) : 0.9134310E-02 (-0.1859216E-01)
number of electron 960.9999714 magnetization
augmentation part 21.4143727 magnetization
Broyden mixing:
rms(total) = 0.14883E+00 rms(broyden)= 0.14835E+00
rms(prec ) = 0.17690E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6681
2.0426 2.0426 1.6912 0.6418 0.6418 0.5884 0.4485 0.2248 0.2248 0.1840
0.1840 0.1656 0.1363 0.1363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231899.87848787
-Hartree energ DENC = -259628.56849097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3261.37889542
PAW double counting = 97407.79182147 -97568.47282741
entropy T*S EENTRO = 0.11890722
eigenvalues EBANDS = -12930.94270219
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2082.11448845 eV
energy without entropy = -2082.23339568 energy(sigma->0) = -2082.15412420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 11.5039: real time 11.5009
SETDIJ: cpu time 0.1948: real time 0.1948
EDDAV: cpu time 61.7163: real time 62.0259
DOS: cpu time 0.0018: real time 0.0018
CHARGE: cpu time 3.1377: real time 3.1372
MIXING: cpu time 0.8313: real time 0.8310
--------------------------------------------
LOOP: cpu time 77.3863: real time 77.6920
eigenvalue-minimisations : 1388
total energy-change (2. order) : 0.1779377E-01 (-0.1298237E-01)
number of electron 960.9999712 magnetization
augmentation part 21.4112106 magnetization
Broyden mixing:
rms(total) = 0.76805E-01 rms(broyden)= 0.76226E-01
rms(prec ) = 0.97379E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6788
2.1134 2.1134 1.5083 0.9611 0.6636 0.6636 0.5645 0.3839 0.2163 0.2163
0.1796 0.1776 0.1537 0.1379 0.1286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231899.87848787
-Hartree energ DENC = -259641.37617109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3261.59603145
PAW double counting = 97357.61138960 -97518.29377731
entropy T*S EENTRO = 0.11762363
eigenvalues EBANDS = -12918.33169897
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2082.09669468 eV
energy without entropy = -2082.21431832 energy(sigma->0) = -2082.13590256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 11.5214: real time 11.5183
SETDIJ: cpu time 0.1948: real time 0.1947
EDDAV: cpu time 61.1644: real time 61.4685
DOS: cpu time 0.0018: real time 0.0018
CHARGE: cpu time 3.1407: real time 3.1402
MIXING: cpu time 0.8755: real time 0.8753
--------------------------------------------
LOOP: cpu time 76.8992: real time 77.1994
eigenvalue-minimisations : 1372
total energy-change (2. order) :-0.1505122E-01 (-0.9557591E-02)
number of electron 960.9999713 magnetization
augmentation part 21.4081382 magnetization
Broyden mixing:
rms(total) = 0.12336E+00 rms(broyden)= 0.12304E+00
rms(prec ) = 0.14545E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6983
2.2410 2.2410 1.4911 1.4911 0.6572 0.6572 0.6010 0.4073 0.2172 0.2172
0.1957 0.1773 0.1678 0.1482 0.1369 0.1262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231899.87848787
-Hartree energ DENC = -259664.16296214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3261.93957049
PAW double counting = 97315.77144344 -97476.42182785
entropy T*S EENTRO = 0.11500938
eigenvalues EBANDS = -12895.93288723
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2082.11174591 eV
energy without entropy = -2082.22675529 energy(sigma->0) = -2082.15008237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 11.5320: real time 11.5288
SETDIJ: cpu time 0.1947: real time 0.1946
EDDAV: cpu time 59.8555: real time 60.1547
DOS: cpu time 0.0018: real time 0.0018
CHARGE: cpu time 3.1401: real time 3.1397
MIXING: cpu time 0.9241: real time 0.9238
--------------------------------------------
LOOP: cpu time 75.6487: real time 75.9439
eigenvalue-minimisations : 1332
total energy-change (2. order) : 0.1090076E-01 (-0.5122983E-02)
number of electron 960.9999712 magnetization
augmentation part 21.4046024 magnetization
Broyden mixing:
rms(total) = 0.45090E-01 rms(broyden)= 0.44655E-01
rms(prec ) = 0.58288E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7012
2.3425 2.3425 1.5413 1.5413 0.6530 0.6530 0.5839 0.5103 0.3730 0.2172
0.2172 0.1863 0.1863 0.1650 0.1443 0.1377 0.1257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231899.87848787
-Hartree energ DENC = -259691.82501865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3262.35243098
PAW double counting = 97273.84096930 -97434.45143271
entropy T*S EENTRO = 0.11524758
eigenvalues EBANDS = -12868.71294964
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2082.10084514 eV
energy without entropy = -2082.21609272 energy(sigma->0) = -2082.13926100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 11.5473: real time 11.5441
SETDIJ: cpu time 0.1949: real time 0.1948
EDDAV: cpu time 60.0865: real time 60.3793
DOS: cpu time 0.0018: real time 0.0018
CHARGE: cpu time 3.1396: real time 3.1393
MIXING: cpu time 0.9747: real time 0.9744
--------------------------------------------
LOOP: cpu time 75.9453: real time 76.2343
eigenvalue-minimisations : 1340
total energy-change (2. order) :-0.1558074E-01 (-0.1785893E-02)
number of electron 960.9999712 magnetization
augmentation part 21.4010444 magnetization
Broyden mixing:
rms(total) = 0.66987E-01 rms(broyden)= 0.66800E-01
rms(prec ) = 0.78623E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7326
2.5642 2.5642 1.5724 1.5724 1.0207 0.6539 0.6539 0.6128 0.4045 0.2162
0.2162 0.1944 0.1944 0.1784 0.1625 0.1433 0.1374 0.1256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231899.87848787
-Hartree energ DENC = -259711.88124724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3262.62511857
PAW double counting = 97251.68074802 -97412.26588454
entropy T*S EENTRO = 0.11454201
eigenvalues EBANDS = -12848.96961070
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2082.11642589 eV
energy without entropy = -2082.23096789 energy(sigma->0) = -2082.15460656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 11.5552: real time 11.5520
SETDIJ: cpu time 0.1948: real time 0.1948
EDDAV: cpu time 59.0360: real time 59.3293
DOS: cpu time 0.0018: real time 0.0018
CHARGE: cpu time 3.1371: real time 3.1367
MIXING: cpu time 1.0224: real time 1.0221
--------------------------------------------
LOOP: cpu time 74.9478: real time 75.2372
eigenvalue-minimisations : 1308
total energy-change (2. order) :-0.2158534E-01 (-0.1453402E-02)
number of electron 960.9999713 magnetization
augmentation part 21.3970291 magnetization
Broyden mixing:
rms(total) = 0.43518E-01 rms(broyden)= 0.43341E-01
rms(prec ) = 0.52844E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7197
2.6292 2.6292 1.5789 1.5789 1.1191 0.6541 0.6541 0.6132 0.4081 0.2412
0.2412 0.2021 0.2021 0.1781 0.1781 0.1603 0.1432 0.1374 0.1257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231899.87848787
-Hartree energ DENC = -259745.22735392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.05638454
PAW double counting = 97213.24485834 -97373.79776137
entropy T*S EENTRO = 0.11598324
eigenvalues EBANDS = -12816.11003005
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2082.13801123 eV
energy without entropy = -2082.25399447 energy(sigma->0) = -2082.17667231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 11.5585: real time 11.5553
SETDIJ: cpu time 0.1949: real time 0.1949
EDDAV: cpu time 59.8702: real time 60.1646
DOS: cpu time 0.0019: real time 0.0018
CHARGE: cpu time 3.1381: real time 3.1377
MIXING: cpu time 1.0789: real time 1.0786
--------------------------------------------
LOOP: cpu time 75.8430: real time 76.1335
eigenvalue-minimisations : 1332
total energy-change (2. order) :-0.9760512E-02 (-0.6395616E-03)
number of electron 960.9999712 magnetization
augmentation part 21.3952662 magnetization
Broyden mixing:
rms(total) = 0.28876E-01 rms(broyden)= 0.28733E-01
rms(prec ) = 0.36797E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7513
2.7814 2.7814 1.6561 1.6561 1.2755 0.8050 0.6551 0.6551 0.6079 0.4081
0.2221 0.2221 0.1953 0.1953 0.1824 0.1655 0.1559 0.1428 0.1375 0.1256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231899.87848787
-Hartree energ DENC = -259755.31850641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.16645619
PAW double counting = 97203.94306024 -97364.48750562
entropy T*S EENTRO = 0.11596366
eigenvalues EBANDS = -12806.14714779
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2082.14777174 eV
energy without entropy = -2082.26373540 energy(sigma->0) = -2082.18642629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 11.5659: real time 11.5628
SETDIJ: cpu time 0.1949: real time 0.1949
EDDAV: cpu time 59.5957: real time 59.8876
DOS: cpu time 0.0019: real time 0.0019
CHARGE: cpu time 3.1414: real time 3.1410
MIXING: cpu time 1.1254: real time 1.1251
--------------------------------------------
LOOP: cpu time 75.6258: real time 75.9139
eigenvalue-minimisations : 1324
total energy-change (2. order) :-0.3002898E-01 (-0.8365238E-03)
number of electron 960.9999713 magnetization
augmentation part 21.3934465 magnetization
Broyden mixing:
rms(total) = 0.50311E-01 rms(broyden)= 0.50210E-01
rms(prec ) = 0.58133E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7666
3.3136 2.6261 1.8336 1.8336 1.2877 0.9466 0.6537 0.6537 0.6045 0.4116
0.2279 0.2279 0.1985 0.1985 0.1844 0.1797 0.1627 0.1256 0.1373 0.1424
0.1498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231899.87848787
-Hartree energ DENC = -259777.76366909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.36375895
PAW double counting = 97180.65615222 -97341.17923895
entropy T*S EENTRO = 0.11272478
eigenvalues EBANDS = -12783.94743662
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2082.17780072 eV
energy without entropy = -2082.29052549 energy(sigma->0) = -2082.21537564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 11.5631: real time 11.5599
SETDIJ: cpu time 0.1949: real time 0.1949
EDDAV: cpu time 58.1865: real time 58.4845
DOS: cpu time 0.0018: real time 0.0018
CHARGE: cpu time 3.1302: real time 3.1297
MIXING: cpu time 1.1908: real time 1.1904
--------------------------------------------
LOOP: cpu time 74.2678: real time 74.5617
eigenvalue-minimisations : 1284
total energy-change (2. order) :-0.1550956E-01 (-0.7483769E-03)
number of electron 960.9999712 magnetization
augmentation part 21.3923106 magnetization
Broyden mixing:
rms(total) = 0.29134E-01 rms(broyden)= 0.29017E-01
rms(prec ) = 0.33990E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7999
3.9573 2.5029 2.0103 2.0103 1.1270 1.1270 0.6533 0.6533 0.6212 0.6212
0.4018 0.2226 0.2165 0.2165 0.1865 0.1865 0.1707 0.1608 0.1257 0.1374
0.1420 0.1456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231899.87848787
-Hartree energ DENC = -259792.39459391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.48564688
PAW double counting = 97168.60729533 -97329.11746656
entropy T*S EENTRO = 0.11115273
eigenvalues EBANDS = -12769.46525274
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2082.19331028 eV
energy without entropy = -2082.30446300 energy(sigma->0) = -2082.23036119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 11.5504: real time 11.5474
SETDIJ: cpu time 0.1948: real time 0.1948
EDDAV: cpu time 60.3557: real time 60.6555
DOS: cpu time 0.0018: real time 0.0018
CHARGE: cpu time 3.1392: real time 3.1388
MIXING: cpu time 1.2528: real time 1.2524
--------------------------------------------
LOOP: cpu time 76.4953: real time 76.7912
eigenvalue-minimisations : 1348
total energy-change (2. order) :-0.1690727E-01 (-0.5548801E-03)
number of electron 960.9999712 magnetization
augmentation part 21.3904626 magnetization
Broyden mixing:
rms(total) = 0.29688E-01 rms(broyden)= 0.29581E-01
rms(prec ) = 0.34240E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8235
4.6877 2.4031 2.1004 2.1004 1.2146 1.2146 0.6551 0.6551 0.7673 0.6425
0.4059 0.2232 0.2232 0.2055 0.1914 0.1914 0.1840 0.1637 0.1637 0.1256
0.1374 0.1431 0.1416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231899.87848787
-Hartree energ DENC = -259805.27947899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.58293233
PAW double counting = 97161.76358613 -97322.27478006
entropy T*S EENTRO = 0.11585171
eigenvalues EBANDS = -12756.69823666
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2082.21021755 eV
energy without entropy = -2082.32606925 energy(sigma->0) = -2082.24883478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 11.5042: real time 11.5010
SETDIJ: cpu time 0.1949: real time 0.1948
EDDAV: cpu time 59.2443: real time 59.5426
DOS: cpu time 0.0019: real time 0.0019
CHARGE: cpu time 3.1405: real time 3.1401
MIXING: cpu time 1.3061: real time 1.3056
--------------------------------------------
LOOP: cpu time 75.3924: real time 75.6866
eigenvalue-minimisations : 1316
total energy-change (2. order) :-0.9216115E-02 (-0.2370449E-03)
number of electron 960.9999713 magnetization
augmentation part 21.3891852 magnetization
Broyden mixing:
rms(total) = 0.21306E-01 rms(broyden)= 0.21225E-01
rms(prec ) = 0.23795E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8273
5.1318 2.4025 2.0187 2.0187 1.2709 1.2709 0.9106 0.6540 0.6540 0.5985
0.4526 0.3856 0.2242 0.2163 0.2163 0.1956 0.1819 0.1819 0.1609 0.1609
0.1256 0.1373 0.1421 0.1421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231899.87848787
-Hartree energ DENC = -259814.42853018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.64855074
PAW double counting = 97153.22948283 -97313.74342731
entropy T*S EENTRO = 0.11750110
eigenvalues EBANDS = -12747.62291885
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2082.21943366 eV
energy without entropy = -2082.33693476 energy(sigma->0) = -2082.25860069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 11.4663: real time 11.4632
SETDIJ: cpu time 0.1954: real time 0.1954
EDDAV: cpu time 60.1851: real time 60.4772
DOS: cpu time 0.0018: real time 0.0018
CHARGE: cpu time 3.1379: real time 3.1375
MIXING: cpu time 1.3831: real time 1.3827
--------------------------------------------
LOOP: cpu time 76.3702: real time 76.6584
eigenvalue-minimisations : 1354
total energy-change (2. order) :-0.6292555E-02 (-0.9638565E-04)
number of electron 960.9999712 magnetization
augmentation part 21.3886541 magnetization
Broyden mixing:
rms(total) = 0.17640E-01 rms(broyden)= 0.17596E-01
rms(prec ) = 0.20293E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8462
5.6190 2.4842 2.0445 1.8382 1.8382 1.0552 1.0552 0.6539 0.6539 0.6234
0.6234 0.4023 0.2253 0.2186 0.2186 0.1892 0.1892 0.1892 0.1724 0.1256
0.1575 0.1575 0.1372 0.1420 0.1420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231899.87848787
-Hartree energ DENC = -259818.63092822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.67024756
PAW double counting = 97143.24993437 -97303.76822003
entropy T*S EENTRO = 0.11584209
eigenvalues EBANDS = -12743.44250999
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2082.22572622 eV
energy without entropy = -2082.34156830 energy(sigma->0) = -2082.26434025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 11.4494: real time 11.4462
SETDIJ: cpu time 0.1951: real time 0.1951
EDDAV: cpu time 61.3520: real time 61.6442
DOS: cpu time 0.0018: real time 0.0018
CHARGE: cpu time 3.1398: real time 3.1394
MIXING: cpu time 1.4401: real time 1.4397
--------------------------------------------
LOOP: cpu time 77.5789: real time 77.8669
eigenvalue-minimisations : 1380
total energy-change (2. order) :-0.7041625E-02 (-0.8218226E-04)
number of electron 960.9999712 magnetization
augmentation part 21.3885728 magnetization
Broyden mixing:
rms(total) = 0.88024E-02 rms(broyden)= 0.87245E-02
rms(prec ) = 0.10403E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8677
6.0146 2.5593 2.0640 1.9489 1.9489 1.0787 1.0787 0.7580 0.6538 0.6538
0.5738 0.5738 0.3993 0.2220 0.2189 0.2189 0.1895 0.1895 0.1855 0.1698
0.1256 0.1608 0.1539 0.1373 0.1418 0.1418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231899.87848787
-Hartree energ DENC = -259822.21037577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.67712448
PAW double counting = 97133.90114377 -97294.42230208
entropy T*S EENTRO = 0.11303726
eigenvalues EBANDS = -12739.87130351
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2082.23276784 eV
energy without entropy = -2082.34580511 energy(sigma->0) = -2082.27044693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
POTLOK: cpu time 11.4298: real time 11.4267
SETDIJ: cpu time 0.1948: real time 0.1948
EDDAV: cpu time 56.9688: real time 57.2611
DOS: cpu time 0.0018: real time 0.0018
CHARGE: cpu time 3.1387: real time 3.1382
MIXING: cpu time 1.5167: real time 1.5162
--------------------------------------------
LOOP: cpu time 73.2512: real time 73.5393
eigenvalue-minimisations : 1258
total energy-change (2. order) :-0.8850577E-02 (-0.4974942E-04)
number of electron 960.9999712 magnetization
augmentation part 21.3885142 magnetization
Broyden mixing:
rms(total) = 0.13626E-01 rms(broyden)= 0.13596E-01
rms(prec ) = 0.15702E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8923
6.5967 2.7218 2.1288 2.0212 2.0212 1.1010 1.0822 1.0822 0.6533 0.6533
0.6020 0.6020 0.4009 0.2256 0.2183 0.2183 0.1922 0.1879 0.1879 0.1256
0.1754 0.1616 0.1616 0.1373 0.1490 0.1415 0.1427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231899.87848787
-Hartree energ DENC = -259824.46384934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.66052903
PAW double counting = 97135.27543440 -97295.79682298
entropy T*S EENTRO = 0.11292869
eigenvalues EBANDS = -12737.60974622
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2082.24161842 eV
energy without entropy = -2082.35454711 energy(sigma->0) = -2082.27926132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
POTLOK: cpu time 11.4022: real time 11.3991
SETDIJ: cpu time 0.1963: real time 0.1963
EDDAV: cpu time 55.3607: real time 55.6558
DOS: cpu time 0.0019: real time 0.0019
CHARGE: cpu time 3.1392: real time 3.1388
MIXING: cpu time 1.5790: real time 1.5785
--------------------------------------------
LOOP: cpu time 71.6798: real time 71.9710
eigenvalue-minimisations : 1210
total energy-change (2. order) :-0.7489122E-02 (-0.4417030E-04)
number of electron 960.9999712 magnetization
augmentation part 21.3884197 magnetization
Broyden mixing:
rms(total) = 0.46361E-02 rms(broyden)= 0.45837E-02
rms(prec ) = 0.56245E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9020
6.9391 2.8629 2.2038 2.0222 2.0222 1.1288 1.1288 1.0980 0.6533 0.6533
0.5789 0.5789 0.5678 0.4010 0.2222 0.2222 0.2137 0.1941 0.1875 0.1875
0.1736 0.1256 0.1606 0.1606 0.1492 0.1372 0.1417 0.1417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231899.87848787
-Hartree energ DENC = -259826.46662690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.64187644
PAW double counting = 97139.09623606 -97299.61758544
entropy T*S EENTRO = 0.11324637
eigenvalues EBANDS = -12735.59616207
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2082.24910754 eV
energy without entropy = -2082.36235391 energy(sigma->0) = -2082.28685633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
POTLOK: cpu time 11.3862: real time 11.3835
SETDIJ: cpu time 0.1961: real time 0.1961
EDDAV: cpu time 54.9100: real time 55.2167
DOS: cpu time 0.0018: real time 0.0018
CHARGE: cpu time 3.1397: real time 3.1394
MIXING: cpu time 1.6560: real time 1.6555
--------------------------------------------
LOOP: cpu time 71.2904: real time 71.5936
eigenvalue-minimisations : 1188
total energy-change (2. order) :-0.4408293E-02 (-0.2768274E-04)
number of electron 960.9999712 magnetization
augmentation part 21.3883619 magnetization
Broyden mixing:
rms(total) = 0.73452E-02 rms(broyden)= 0.73256E-02
rms(prec ) = 0.84292E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9260
7.4608 3.2126 2.2693 1.9897 1.9897 1.2824 1.2824 0.9204 0.9204 0.6532
0.6532 0.6136 0.6136 0.4011 0.2219 0.2199 0.2199 0.1945 0.1945 0.1812
0.1812 0.1256 0.1680 0.1595 0.1570 0.1372 0.1477 0.1417 0.1417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231899.87848787
-Hartree energ DENC = -259827.19783890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.63008662
PAW double counting = 97141.44298093 -97301.96404525
entropy T*S EENTRO = 0.11326967
eigenvalues EBANDS = -12734.85787690
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2082.25351583 eV
energy without entropy = -2082.36678550 energy(sigma->0) = -2082.29127239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
POTLOK: cpu time 11.3656: real time 11.3629
SETDIJ: cpu time 0.1948: real time 0.1948
EDDAV: cpu time 51.6137: real time 51.9091
DOS: cpu time 0.0017: real time 0.0017
CHARGE: cpu time 3.1356: real time 3.1352
MIXING: cpu time 1.7237: real time 1.7232
--------------------------------------------
LOOP: cpu time 68.0357: real time 68.3275
eigenvalue-minimisations : 1098
total energy-change (2. order) :-0.4407678E-02 (-0.2207971E-04)
number of electron 960.9999712 magnetization
augmentation part 21.3884069 magnetization
Broyden mixing:
rms(total) = 0.29234E-02 rms(broyden)= 0.28983E-02
rms(prec ) = 0.34722E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9210
7.6067 3.3441 2.3037 1.9476 1.9476 1.4378 1.2254 0.9434 0.9434 0.6532
0.6532 0.6166 0.6166 0.4074 0.3990 0.2219 0.2219 0.2150 0.1944 0.1868
0.1868 0.1803 0.1256 0.1645 0.1623 0.1567 0.1372 0.1463 0.1416 0.1416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231899.87848787
-Hartree energ DENC = -259827.84167767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.61486032
PAW double counting = 97143.97969277 -97304.49992798
entropy T*S EENTRO = 0.11293051
eigenvalues EBANDS = -12734.20370946
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2082.25792351 eV
energy without entropy = -2082.37085402 energy(sigma->0) = -2082.29556701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
POTLOK: cpu time 11.3658: real time 11.3629
SETDIJ: cpu time 0.1956: real time 0.1956
EDDAV: cpu time 52.5378: real time 52.8327
DOS: cpu time 0.0018: real time 0.0018
CHARGE: cpu time 3.1367: real time 3.1364
MIXING: cpu time 1.7977: real time 1.7972
--------------------------------------------
LOOP: cpu time 69.0359: real time 69.3272
eigenvalue-minimisations : 1116
total energy-change (2. order) :-0.1686339E-02 (-0.7804798E-05)
number of electron 960.9999712 magnetization
augmentation part 21.3883795 magnetization
Broyden mixing:
rms(total) = 0.37934E-02 rms(broyden)= 0.37828E-02
rms(prec ) = 0.43611E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9628
7.9829 3.8092 2.3812 2.0099 2.0099 1.9025 1.1410 1.1410 0.9650 0.8213
0.6532 0.6532 0.6099 0.6099 0.4010 0.2207 0.2207 0.2187 0.1936 0.1900
0.1900 0.1815 0.1755 0.1256 0.1609 0.1609 0.1524 0.1372 0.1416 0.1416
0.1457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231899.87848787
-Hartree energ DENC = -259827.94029967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.60974324
PAW double counting = 97144.53957540 -97305.05961585
entropy T*S EENTRO = 0.11291653
eigenvalues EBANDS = -12734.10183751
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2082.25960985 eV
energy without entropy = -2082.37252638 energy(sigma->0) = -2082.29724869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
POTLOK: cpu time 11.3663: real time 11.3634
SETDIJ: cpu time 0.1950: real time 0.1950
EDDAV: cpu time 51.3756: real time 51.6697
DOS: cpu time 0.0018: real time 0.0018
CHARGE: cpu time 3.1391: real time 3.1388
MIXING: cpu time 1.8835: real time 1.8829
--------------------------------------------
LOOP: cpu time 67.9617: real time 68.2521
eigenvalue-minimisations : 1090
total energy-change (2. order) :-0.3085078E-02 (-0.1321603E-04)
number of electron 960.9999712 magnetization
augmentation part 21.3883904 magnetization
Broyden mixing:
rms(total) = 0.17893E-02 rms(broyden)= 0.17792E-02
rms(prec ) = 0.20778E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9604
8.1367 3.9998 2.3833 2.0710 2.0710 1.9150 1.1609 1.1609 0.9736 0.8333
0.6533 0.6533 0.6077 0.6077 0.4008 0.3504 0.2213 0.2213 0.2171 0.1927
0.1927 0.1859 0.1859 0.1256 0.1728 0.1610 0.1610 0.1526 0.1372 0.1416
0.1416 0.1451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231899.87848787
-Hartree energ DENC = -259828.05013430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.60037398
PAW double counting = 97144.68152993 -97305.20125602
entropy T*S EENTRO = 0.11272740
eigenvalues EBANDS = -12733.98584392
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2082.26269493 eV
energy without entropy = -2082.37542233 energy(sigma->0) = -2082.30027073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
POTLOK: cpu time 11.3580: real time 11.3551
SETDIJ: cpu time 0.1949: real time 0.1950
EDDAV: cpu time 45.8087: real time 46.1050
DOS: cpu time 0.0018: real time 0.0018
CHARGE: cpu time 3.1389: real time 3.1385
MIXING: cpu time 1.9348: real time 1.9342
--------------------------------------------
LOOP: cpu time 62.4378: real time 62.7310
eigenvalue-minimisations : 916
total energy-change (2. order) :-0.7003049E-03 (-0.2203984E-05)
number of electron 960.9999712 magnetization
augmentation part 21.3883663 magnetization
Broyden mixing:
rms(total) = 0.18878E-02 rms(broyden)= 0.18802E-02
rms(prec ) = 0.21621E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0001
8.6281 4.5674 2.3011 2.3011 2.1871 1.8384 1.3926 1.1081 1.1081 0.8548
0.8548 0.6532 0.6532 0.6118 0.6118 0.4010 0.2207 0.2207 0.2195 0.1951
0.1951 0.1855 0.1855 0.1256 0.1760 0.1690 0.1597 0.1597 0.1372 0.1510
0.1416 0.1416 0.1452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231899.87848787
-Hartree energ DENC = -259828.06944705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.59881736
PAW double counting = 97144.10235023 -97304.62205272
entropy T*S EENTRO = 0.11272427
eigenvalues EBANDS = -12733.96569532
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2082.26339523 eV
energy without entropy = -2082.37611951 energy(sigma->0) = -2082.30096999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
POTLOK: cpu time 11.3544: real time 11.3512
SETDIJ: cpu time 0.1952: real time 0.1952
EDDAV: cpu time 51.1164: real time 51.4417
DOS: cpu time 0.0018: real time 0.0018
CHARGE: cpu time 3.1401: real time 3.1396
MIXING: cpu time 2.0374: real time 2.0368
--------------------------------------------
LOOP: cpu time 67.8461: real time 68.1676
eigenvalue-minimisations : 1076
total energy-change (2. order) :-0.1172181E-02 (-0.4000323E-05)
number of electron 960.9999712 magnetization
augmentation part 21.3883447 magnetization
Broyden mixing:
rms(total) = 0.11012E-02 rms(broyden)= 0.10964E-02
rms(prec ) = 0.12585E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9886
8.7311 4.7015 2.3735 2.3735 1.9419 1.9419 1.4847 1.0958 1.0958 0.8646
0.8646 0.6532 0.6532 0.6113 0.6113 0.4010 0.2851 0.2210 0.2210 0.2190
0.1968 0.1968 0.1850 0.1850 0.1256 0.1721 0.1690 0.1596 0.1596 0.1372
0.1511 0.1416 0.1416 0.1448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231899.87848787
-Hartree energ DENC = -259828.09411663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.59710276
PAW double counting = 97142.24922502 -97302.76888245
entropy T*S EENTRO = 0.11272291
eigenvalues EBANDS = -12733.94052702
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2082.26456741 eV
energy without entropy = -2082.37729032 energy(sigma->0) = -2082.30214172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
POTLOK: cpu time 11.3730: real time 11.3699
SETDIJ: cpu time 0.1950: real time 0.1950
EDDAV: cpu time 42.0862: real time 42.3834
DOS: cpu time 0.0018: real time 0.0018
CHARGE: cpu time 3.1368: real time 3.1364
MIXING: cpu time 2.1231: real time 2.1224
--------------------------------------------
LOOP: cpu time 58.9167: real time 59.2105
eigenvalue-minimisations : 804
total energy-change (2. order) :-0.1791010E-03 (-0.4676042E-06)
number of electron 960.9999712 magnetization
augmentation part 21.3883335 magnetization
Broyden mixing:
rms(total) = 0.83881E-03 rms(broyden)= 0.83502E-03
rms(prec ) = 0.97239E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0191
8.9859 5.1075 2.4890 2.4890 1.9956 1.9956 1.5171 1.1215 1.1215 1.1066
0.9263 0.6532 0.6532 0.7777 0.6122 0.6122 0.4011 0.2208 0.2208 0.2192
0.1963 0.1963 0.1853 0.1853 0.1837 0.1256 0.1707 0.1659 0.1585 0.1585
0.1372 0.1506 0.1416 0.1416 0.1450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231899.87848787
-Hartree energ DENC = -259828.07713410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.59651910
PAW double counting = 97142.18914842 -97302.70869709
entropy T*S EENTRO = 0.11272208
eigenvalues EBANDS = -12733.95721293
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2082.26474651 eV
energy without entropy = -2082.37746860 energy(sigma->0) = -2082.30232054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
POTLOK: cpu time 11.3492: real time 11.3461
SETDIJ: cpu time 0.1946: real time 0.1946
EDDAV: cpu time 43.6982: real time 43.9933
DOS: cpu time 0.0019: real time 0.0019
CHARGE: cpu time 3.1363: real time 3.1358
MIXING: cpu time 2.1974: real time 2.1967
--------------------------------------------
LOOP: cpu time 60.5784: real time 60.8699
eigenvalue-minimisations : 852
total energy-change (2. order) :-0.4248161E-03 (-0.7743995E-06)
number of electron 960.9999712 magnetization
augmentation part 21.3883411 magnetization
Broyden mixing:
rms(total) = 0.69274E-03 rms(broyden)= 0.69104E-03
rms(prec ) = 0.79108E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0060
9.0426 5.1919 2.5151 2.5151 2.0142 2.0142 1.5442 1.1485 1.1485 1.0769
0.9581 0.6532 0.6532 0.7806 0.6126 0.6126 0.4011 0.2304 0.2205 0.2205
0.2208 0.1959 0.1959 0.1871 0.1842 0.1842 0.1256 0.1704 0.1646 0.1588
0.1588 0.1372 0.1504 0.1416 0.1416 0.1450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231899.87848787
-Hartree energ DENC = -259827.99580336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.59492330
PAW double counting = 97142.52309470 -97303.04216505
entropy T*S EENTRO = 0.11271593
eigenvalues EBANDS = -12734.03784485
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2082.26517133 eV
energy without entropy = -2082.37788726 energy(sigma->0) = -2082.30274331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
POTLOK: cpu time 11.3635: real time 11.3604
SETDIJ: cpu time 0.1949: real time 0.1948
EDDAV: cpu time 39.4035: real time 39.7009
DOS: cpu time 0.0018: real time 0.0018
CHARGE: cpu time 3.1185: real time 3.1180
MIXING: cpu time 2.2807: real time 2.2799
--------------------------------------------
LOOP: cpu time 56.3635: real time 56.6572
eigenvalue-minimisations : 724
total energy-change (2. order) :-0.8435716E-04 (-0.1681027E-06)
number of electron 960.9999712 magnetization
augmentation part 21.3883428 magnetization
Broyden mixing:
rms(total) = 0.43019E-03 rms(broyden)= 0.42803E-03
rms(prec ) = 0.51426E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0298
9.1632 5.4222 2.6445 2.6445 2.0743 2.0743 1.4520 1.4520 1.0965 1.0965
1.1235 0.6532 0.6532 0.8491 0.7999 0.6119 0.6119 0.4011 0.2208 0.2208
0.2196 0.1256 0.1980 0.1980 0.1874 0.1874 0.1811 0.1778 0.1372 0.1660
0.1642 0.1576 0.1576 0.1416 0.1416 0.1504 0.1451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231899.87848787
-Hartree energ DENC = -259827.97934650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.59478427
PAW double counting = 97142.50396471 -97303.02298089
entropy T*S EENTRO = 0.11271544
eigenvalues EBANDS = -12734.05430071
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2082.26525569 eV
energy without entropy = -2082.37797113 energy(sigma->0) = -2082.30282750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
POTLOK: cpu time 11.4097: real time 11.4066
SETDIJ: cpu time 0.1948: real time 0.1947
EDDAV: cpu time 42.0949: real time 42.3904
DOS: cpu time 0.0018: real time 0.0018
CHARGE: cpu time 3.1359: real time 3.1355
MIXING: cpu time 2.3748: real time 2.3740
--------------------------------------------
LOOP: cpu time 59.2125: real time 59.5036
eigenvalue-minimisations : 804
total energy-change (2. order) :-0.2211417E-03 (-0.3263202E-06)
number of electron 960.9999712 magnetization
augmentation part 21.3883438 magnetization
Broyden mixing:
rms(total) = 0.50711E-03 rms(broyden)= 0.50588E-03
rms(prec ) = 0.57545E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0234
9.2200 5.5317 2.8457 2.6229 2.0707 2.0707 1.5661 1.5661 1.1113 1.1113
1.0656 0.9005 0.6532 0.6532 0.7875 0.6118 0.6118 0.4011 0.2201 0.2201
0.2185 0.2185 0.1989 0.1989 0.1874 0.1874 0.1256 0.1771 0.1771 0.1372
0.1416 0.1416 0.1450 0.1636 0.1636 0.1501 0.1574 0.1574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231899.87848787
-Hartree energ DENC = -259827.93731991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.59491101
PAW double counting = 97142.07830484 -97302.59733695
entropy T*S EENTRO = 0.11269565
eigenvalues EBANDS = -12734.09663946
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2082.26547683 eV
energy without entropy = -2082.37817248 energy(sigma->0) = -2082.30304204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
POTLOK: cpu time 11.3909: real time 11.3878
SETDIJ: cpu time 0.1949: real time 0.1948
EDDAV: cpu time 39.1497: real time 39.4448
DOS: cpu time 0.0018: real time 0.0018
CHARGE: cpu time 3.1352: real time 3.1347
MIXING: cpu time 2.4497: real time 2.4490
--------------------------------------------
LOOP: cpu time 56.3229: real time 56.6142
eigenvalue-minimisations : 716
total energy-change (2. order) :-0.6046403E-04 (-0.1190120E-06)
number of electron 960.9999712 magnetization
augmentation part 21.3883411 magnetization
Broyden mixing:
rms(total) = 0.20784E-03 rms(broyden)= 0.20595E-03
rms(prec ) = 0.25578E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0328
9.2828 5.6662 3.1262 2.5607 2.0413 2.0413 1.8930 1.4534 1.1361 1.1361
0.9905 0.9905 0.6532 0.6532 0.7835 0.7835 0.6123 0.6123 0.4011 0.2208
0.2208 0.2196 0.1256 0.2009 0.1960 0.1960 0.1861 0.1861 0.1781 0.1742
0.1372 0.1416 0.1416 0.1450 0.1502 0.1639 0.1623 0.1570 0.1570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231899.87848787
-Hartree energ DENC = -259827.92529805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.59516688
PAW double counting = 97141.90676112 -97302.42583000
entropy T*S EENTRO = 0.11269070
eigenvalues EBANDS = -12734.10893594
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2082.26553729 eV
energy without entropy = -2082.37822800 energy(sigma->0) = -2082.30310086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
POTLOK: cpu time 11.4143: real time 11.4111
SETDIJ: cpu time 0.1945: real time 0.1945
EDDAV: cpu time 39.4092: real time 39.7084
DOS: cpu time 0.0018: real time 0.0018
CHARGE: cpu time 3.1352: real time 3.1348
MIXING: cpu time 2.5556: real time 2.5548
--------------------------------------------
LOOP: cpu time 56.7112: real time 57.0059
eigenvalue-minimisations : 724
total energy-change (2. order) :-0.6619475E-04 (-0.8598098E-07)
number of electron 960.9999712 magnetization
augmentation part 21.3883382 magnetization
Broyden mixing:
rms(total) = 0.34845E-03 rms(broyden)= 0.34765E-03
rms(prec ) = 0.40394E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0282
9.3177 5.7571 3.2829 2.5653 2.0865 2.0865 1.9871 1.4077 1.1771 1.1771
1.0422 1.0422 0.8175 0.8175 0.6532 0.6532 0.6121 0.6121 0.4011 0.2207
0.2207 0.2193 0.2073 0.1978 0.1978 0.1870 0.1870 0.1256 0.1770 0.1770
0.1656 0.1656 0.1583 0.1583 0.1372 0.1416 0.1416 0.1451 0.1532 0.1497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231899.87848787
-Hartree energ DENC = -259827.90946395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.59560583
PAW double counting = 97141.68815161 -97302.20735738
entropy T*S EENTRO = 0.11269257
eigenvalues EBANDS = -12734.12514016
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2082.26560349 eV
energy without entropy = -2082.37829605 energy(sigma->0) = -2082.30316768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
POTLOK: cpu time 11.4284: real time 11.4253
SETDIJ: cpu time 0.1947: real time 0.1947
EDDAV: cpu time 39.1854: real time 39.4800
DOS: cpu time 0.0018: real time 0.0018
CHARGE: cpu time 3.1293: real time 3.1289
MIXING: cpu time 2.6060: real time 2.6052
--------------------------------------------
LOOP: cpu time 56.5463: real time 56.8364
eigenvalue-minimisations : 716
total energy-change (2. order) :-0.3364311E-04 (-0.5255028E-07)
number of electron 960.9999712 magnetization
augmentation part 21.3883362 magnetization
Broyden mixing:
rms(total) = 0.12886E-03 rms(broyden)= 0.12766E-03
rms(prec ) = 0.15857E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0340
9.3469 5.8399 3.4526 2.5470 2.1119 2.1119 2.0865 1.2423 1.2076 1.2076
1.1424 1.1424 0.6532 0.6532 0.8017 0.8017 0.7932 0.6120 0.6120 0.4011
0.2208 0.2208 0.2196 0.1256 0.2064 0.1968 0.1968 0.1867 0.1867 0.1774
0.1774 0.1645 0.1645 0.1577 0.1577 0.1372 0.1416 0.1416 0.1450 0.1502
0.1514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231899.87848787
-Hartree energ DENC = -259827.89764055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.59577975
PAW double counting = 97141.59255688 -97302.11182439
entropy T*S EENTRO = 0.11268730
eigenvalues EBANDS = -12734.13710413
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2082.26563713 eV
energy without entropy = -2082.37832443 energy(sigma->0) = -2082.30319956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
POTLOK: cpu time 11.4445: real time 11.4413
SETDIJ: cpu time 0.1949: real time 0.1949
EDDAV: cpu time 39.2795: real time 39.5754
DOS: cpu time 0.0018: real time 0.0018
CHARGE: cpu time 3.1340: real time 3.1336
MIXING: cpu time 2.7510: real time 2.7501
--------------------------------------------
LOOP: cpu time 56.8062: real time 57.0976
eigenvalue-minimisations : 723
total energy-change (2. order) :-0.3455003E-04 (-0.3547987E-07)
number of electron 960.9999712 magnetization
augmentation part 21.3883337 magnetization
Broyden mixing:
rms(total) = 0.22656E-03 rms(broyden)= 0.22607E-03
rms(prec ) = 0.25377E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0445
9.3806 5.9798 3.7774 2.5528 2.2635 2.1161 2.1161 1.4981 1.4981 1.1525
1.1525 0.9961 0.9961 0.6532 0.6532 0.8205 0.8205 0.6120 0.6120 0.4011
0.2208 0.2208 0.2193 0.1256 0.2085 0.1985 0.1985 0.1886 0.1886 0.1820
0.1820 0.1741 0.1372 0.1641 0.1641 0.1575 0.1575 0.1416 0.1416 0.1450
0.1505 0.1493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231899.87848787
-Hartree energ DENC = -259827.88422001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.59590830
PAW double counting = 97141.61634290 -97302.13564926
entropy T*S EENTRO = 0.11269138
eigenvalues EBANDS = -12734.15065298
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2082.26567168 eV
energy without entropy = -2082.37836306 energy(sigma->0) = -2082.30323547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
POTLOK: cpu time 11.4676: real time 11.4644
SETDIJ: cpu time 0.1947: real time 0.1947
EDDAV: cpu time 39.0224: real time 39.3190
DOS: cpu time 0.0018: real time 0.0018
CHARGE: cpu time 3.1316: real time 3.1312
MIXING: cpu time 2.8462: real time 2.8453
--------------------------------------------
LOOP: cpu time 56.6649: real time 56.9569
eigenvalue-minimisations : 715
total energy-change (2. order) :-0.2448309E-04 (-0.3118757E-07)
number of electron 960.9999712 magnetization
augmentation part 21.3883320 magnetization
Broyden mixing:
rms(total) = 0.80178E-04 rms(broyden)= 0.79388E-04
rms(prec ) = 0.97089E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0570
9.4057 6.1551 4.1240 2.5855 2.3111 2.0565 2.0565 1.6613 1.6613 1.1668
1.1668 0.9850 0.9850 0.6532 0.6532 0.8737 0.7588 0.7588 0.6123 0.6123
0.4011 0.2208 0.2208 0.2195 0.2089 0.1256 0.1975 0.1975 0.1874 0.1874
0.1797 0.1797 0.1749 0.1640 0.1640 0.1573 0.1573 0.1372 0.1416 0.1416
0.1450 0.1503 0.1491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231899.87848787
-Hartree energ DENC = -259827.87077791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.59595103
PAW double counting = 97141.65285002 -97302.17216881
entropy T*S EENTRO = 0.11269391
eigenvalues EBANDS = -12734.16415241
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2082.26569616 eV
energy without entropy = -2082.37839008 energy(sigma->0) = -2082.30326080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
POTLOK: cpu time 11.5141: real time 11.5110
SETDIJ: cpu time 0.1948: real time 0.1948
EDDAV: cpu time 40.2836: real time 40.5833
DOS: cpu time 0.0017: real time 0.0017
CHARGE: cpu time 3.1350: real time 3.1345
MIXING: cpu time 2.9574: real time 2.9564
--------------------------------------------
LOOP: cpu time 58.0872: real time 58.3823
eigenvalue-minimisations : 748
total energy-change (2. order) :-0.1466673E-04 (-0.1808391E-07)
number of electron 960.9999712 magnetization
augmentation part 21.3883313 magnetization
Broyden mixing:
rms(total) = 0.11400E-03 rms(broyden)= 0.11372E-03
rms(prec ) = 0.12816E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0561
9.4228 6.2829 4.3579 2.5098 2.5098 2.0468 2.0468 1.9544 1.4620 1.1822
1.1822 1.0269 1.0269 0.6532 0.6532 0.9201 0.7980 0.7980 0.6121 0.6121
0.4011 0.2207 0.2207 0.2191 0.2131 0.1256 0.1998 0.1998 0.1936 0.1875
0.1875 0.1836 0.1769 0.1749 0.1638 0.1638 0.1573 0.1573 0.1372 0.1416
0.1416 0.1450 0.1501 0.1494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231899.87848787
-Hartree energ DENC = -259827.85908980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.59588837
PAW double counting = 97141.67919796 -97302.19848257
entropy T*S EENTRO = 0.11270147
eigenvalues EBANDS = -12734.17583427
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2082.26571083 eV
energy without entropy = -2082.37841230 energy(sigma->0) = -2082.30327799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
POTLOK: cpu time 11.5614: real time 11.5582
SETDIJ: cpu time 0.1950: real time 0.1949
EDDAV: cpu time 38.3580: real time 38.6536
DOS: cpu time 0.0018: real time 0.0018
--------------------------------------------
LOOP: cpu time 50.1167: real time 50.4091
eigenvalue-minimisations : 692
total energy-change (2. order) :-0.6718969E-05 (-0.1050154E-07)
number of electron 960.9999712 magnetization
augmentation part 21.3883313 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231899.87848787
-Hartree energ DENC = -259827.85406255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.59587738
PAW double counting = 97141.69518461 -97302.21445611
entropy T*S EENTRO = 0.11270913
eigenvalues EBANDS = -12734.18087801
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2082.26571755 eV
energy without entropy = -2082.37842668 energy(sigma->0) = -2082.30328726
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -59.5467 2 -59.2740 3 -59.5291 4 -59.5399 5 -59.5171
6 -59.5362 7 -59.5410 8 -59.5145 9 -60.0225 10 -59.9978
11 -60.0347 12 -60.0372 13 -60.0222 14 -60.0349 15 -60.0322
16 -60.0308 17 -59.9565 18 -60.0130 19 -60.0196 20 -60.0163
21 -60.0173 22 -60.0140 23 -60.0014 24 -60.0178 25 -59.9932
26 -59.9726 27 -59.9709 28 -59.9820 29 -59.9796 30 -59.7363
31 -59.9685 32 -59.9729 33 -59.9729 34 -59.9049 35 -59.9614
36 -59.9822 37 -59.9697 38 -59.9776 39 -59.9837 40 -59.9523
41 -59.9756 42 -59.9806 43 -59.9781 44 -59.9817 45 -59.9742
46 -59.9526 47 -59.9827 48 -59.9840 49 -59.9829 50 -59.9763
51 -59.9800 52 -59.9782 53 -59.9836 54 -59.9833 55 -59.9612
56 -59.9689 57 -60.2926 58 -60.2736 59 -60.2169 60 -60.2860
61 -60.2876 62 -60.2876 63 -60.2894 64 -60.2827 65 -60.2872
66 -60.2833 67 -60.2844 68 -60.3054 69 -60.2856 70 -60.2824
71 -60.0879 72 -60.2871 73 -59.5859 74 -59.5449 75 -59.5365
76 -59.5860 77 -59.5450 78 -59.9683 79 -59.5454 80 -59.5422
81 -59.5435 82 -59.4686 83 -59.5464 84 -59.5504 85 -59.5479
86 -59.5480 87 -59.5518 88 -59.7274 89 -60.0342 90 -60.0347
91 -60.0337 92 -60.0373 93 -60.0304 94 -59.9617 95 -60.0354
96 -60.0374 97 -60.0367 98 -60.0271 99 -60.0328 100 -60.0347
101 -60.0372 102 -60.0375 103 -60.0259 104 -60.0416 105 -60.0195
106 -60.0149 107 -60.0095 108 -60.0198 109 -60.0264 110 -60.0130
111 -60.0208 112 -60.0191 113 -60.0229 114 -60.0168 115 -60.0185
116 -60.0211 117 -60.0198 118 -60.0180 119 -59.9217 120 -60.0158
121 -59.9874 122 -59.9801 123 -59.9700 124 -59.9953 125 -59.9711
126 -59.7278 127 -59.9762 128 -59.9768 129 -59.9789 130 -60.0429
131 -59.9823 132 -59.9804 133 -59.9808 134 -59.9799 135 -59.9817
136 -60.0439 137 -59.9799 138 -59.9809 139 -59.9826 140 -59.9792
141 -59.9808 142 -59.9538 143 -59.9829 144 -59.9835 145 -59.9816
146 -59.9802 147 -59.9804 148 -59.9810 149 -59.9832 150 -59.9835
151 -59.9621 152 -59.9795 153 -60.2907 154 -60.2926 155 -60.3360
156 -60.2934 157 -60.3366 158 -60.2872 159 -60.2909 160 -60.2925
161 -60.3106 162 -60.2834 163 -60.2910 164 -60.2910 165 -60.2903
166 -60.2896 167 -60.0890 168 -60.2827 169 -59.5197 170 -59.5443
171 -59.5397 172 -59.5166 173 -59.5325 174 -59.2767 175 -59.5356
176 -59.5435 177 -59.5408 178 -59.7225 179 -59.5453 180 -59.5376
181 -59.5423 182 -59.5404 183 -59.5443 184 -59.4645 185 -60.0316
186 -60.0358 187 -60.0320 188 -60.0262 189 -60.0334 190 -59.9984
191 -60.0348 192 -60.0357 193 -60.0345 194 -60.0420 195 -60.0351
196 -60.0348 197 -60.0349 198 -60.0366 199 -60.0242 200 -60.0279
201 -60.0188 202 -60.0189 203 -60.0239 204 -60.0182 205 -60.0106
206 -60.0134 207 -60.0203 208 -60.0169 209 -60.0040 210 -60.0162
211 -60.0200 212 -60.0159 213 -60.0193 214 -60.0184 215 -59.9527
216 -60.0161 217 -59.9656 218 -59.9783 219 -59.9729 220 -59.9044
221 -59.9686 222 -59.9423 223 -59.9760 224 -59.9736 225 -59.9810
226 -59.9824 227 -59.9767 228 -59.9782 229 -59.9793 230 -59.9703
231 -59.9821 232 -59.9813 233 -60.2853 234 -60.2867 235 -60.2755
236 -60.2820 237 -60.2174 238 -60.2832 239 -60.2898 240 -60.2780
241 -40.7497
E-fermi : -4.5148 XC(G=0): -1.0775 alpha+bet : -0.7810
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.9337 2.00000
2 -23.8900 2.00000
3 -23.8831 2.00000
4 -23.7522 2.00000
5 -23.7496 2.00000
6 -23.5262 2.00000
7 -23.5243 2.00000
8 -23.4592 2.00000
9 -23.4168 2.00000
10 -23.4082 2.00000
11 -23.2803 2.00000
12 -23.2779 2.00000
13 -23.2115 2.00000
14 -23.2094 2.00000
15 -23.0570 2.00000
16 -23.0567 2.00000
17 -22.8091 2.00000
18 -22.8082 2.00000
19 -22.7509 2.00000
20 -22.7431 2.00000
21 -22.6823 2.00000
22 -22.6409 2.00000
23 -22.6324 2.00000
24 -22.5075 2.00000
25 -22.5035 2.00000
26 -22.3542 2.00000
27 -22.3506 2.00000
28 -22.3208 2.00000
29 -22.3205 2.00000
30 -22.2878 2.00000
31 -22.2851 2.00000
32 -21.9886 2.00000
33 -21.9779 2.00000
34 -21.8727 2.00000
35 -21.8712 2.00000
36 -21.7516 2.00000
37 -21.7505 2.00000
38 -21.6662 2.00000
39 -21.6259 2.00000
40 -21.6191 2.00000
41 -21.5972 2.00000
42 -21.5903 2.00000
43 -21.4961 2.00000
44 -21.4910 2.00000
45 -21.3148 2.00000
46 -21.3098 2.00000
47 -21.2826 2.00000
48 -21.2779 2.00000
49 -21.1265 2.00000
50 -21.1227 2.00000
51 -21.1029 2.00000
52 -21.1017 2.00000
53 -20.9900 2.00000
54 -20.9783 2.00000
55 -20.6765 2.00000
56 -20.6752 2.00000
57 -20.6119 2.00000
58 -20.6035 2.00000
59 -20.5781 2.00000
60 -20.5730 2.00000
61 -20.4268 2.00000
62 -20.3874 2.00000
63 -20.3850 2.00000
64 -20.3820 2.00000
65 -20.3772 2.00000
66 -20.2630 2.00000
67 -20.2598 2.00000
68 -20.1538 2.00000
69 -20.1491 2.00000
70 -20.0580 2.00000
71 -20.0558 2.00000
72 -19.9741 2.00000
73 -19.9741 2.00000
74 -19.9585 2.00000
75 -19.9543 2.00000
76 -19.7775 2.00000
77 -19.7687 2.00000
78 -19.6264 2.00000
79 -19.6240 2.00000
80 -19.6002 2.00000
81 -19.5974 2.00000
82 -19.4160 2.00000
83 -19.4088 2.00000
84 -19.3003 2.00000
85 -19.2985 2.00000
86 -19.2405 2.00000
87 -19.2161 2.00000
88 -19.1852 2.00000
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FORLOC: cpu time 22.4460: real time 22.4385
FORNL : cpu time 7.5989: real time 7.5984
STRESS: cpu time 25.4743: real time 25.4715
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-----------------------------------------------------------------------------------------------
0.112E+01 -.365E+00 -.626E+01 0.641E-12 0.331E-12 0.212E-11 -.110E+01 0.370E+00 0.630E+01 0.601E-02 -.359E-02 -.225E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.32984 15.33068 10.76387 0.008211 -0.010562 0.009191
7.36868 15.37949 22.10170 0.060011 -0.142624 -0.278665
23.44114 15.32723 22.05870 -0.008315 0.001133 -0.015366
23.43039 15.33657 10.77475 -0.005766 -0.003298 0.006138
15.34436 23.37945 22.05903 -0.001749 -0.001367 -0.015852
15.35344 7.26143 10.78123 -0.001204 0.002002 0.002103
15.35143 23.36479 10.77949 0.001736 0.001308 0.009412
15.35994 7.27256 22.06577 0.003369 0.005729 -0.011875
7.54234 15.33569 14.97702 0.000168 0.000052 -0.004730
7.51949 15.34145 17.82857 0.009628 0.029103 -0.007313
23.21885 15.33092 17.84153 0.000704 0.003916 0.000333
23.21622 15.33302 14.99007 0.001357 0.001418 0.005837
15.34757 23.13033 17.84319 -0.002883 -0.002188 -0.000395
15.35277 7.49219 14.99624 0.007653 0.002136 -0.002185
15.34753 23.13226 14.99330 0.000584 0.004524 0.000559
15.35444 7.49584 17.84694 -0.002198 0.003746 -0.001785
7.50054 15.34703 19.26050 -0.010958 -0.061888 0.014947
7.53074 15.33446 13.54400 -0.006680 -0.000451 0.004116
23.23263 15.33406 13.55696 -0.003166 0.005749 -0.002222
23.23743 15.32981 19.27448 -0.000752 -0.000894 0.008317
15.34862 23.15408 13.56005 0.006716 -0.000820 -0.003691
15.35603 7.47846 19.27957 0.001622 0.001863 0.008710
15.34819 23.15193 19.27531 0.005538 -0.005814 0.007997
15.35288 7.47125 13.56318 0.002226 0.002223 -0.002031
16.59108 23.17165 21.45397 0.005175 -0.000490 0.015299
16.59688 7.46079 11.39114 0.004891 -0.000513 -0.005856
14.10548 23.18505 11.38825 0.006658 0.003363 -0.003473
14.11583 7.46702 21.45295 -0.001807 0.000343 0.003106
7.51918 14.08690 11.37542 -0.001345 0.003288 -0.007120
7.52764 16.58223 21.39933 0.052133 -0.090394 0.855814
23.24503 14.08472 21.44521 0.001755 -0.000580 0.010825
23.24533 16.58108 11.38683 -0.002918 -0.010091 -0.007718
14.10886 7.45237 11.39176 0.011086 -0.004168 -0.010142
14.10524 23.18469 21.43809 -0.005754 0.005535 0.018456
16.60164 7.46768 21.44917 0.003144 0.001541 0.004681
16.59516 23.16450 11.38798 0.005859 0.003544 -0.001816
23.24487 16.57095 21.44773 -0.001083 0.002775 0.008721
23.23045 14.09241 11.38372 -0.000416 0.000289 -0.007744
7.51655 16.57743 11.37011 0.001676 0.005833 -0.007780
7.54352 14.12809 21.46229 0.040057 -0.096790 -0.005603
16.57155 23.02736 17.13338 0.003121 0.001117 0.001873
16.57704 7.59831 15.70596 0.006842 0.002208 0.000852
14.12142 23.04648 15.70398 0.006597 -0.000784 -0.004277
14.12864 7.58684 17.13739 0.010999 0.005886 0.003588
7.63949 14.11329 15.69349 -0.003693 0.002512 0.005223
7.61077 16.56583 17.11122 -0.007040 -0.011156 0.003331
23.11422 14.10739 17.12960 0.000005 -0.001508 0.009988
23.12418 16.55757 15.70235 -0.004560 -0.000241 0.003420
14.12803 7.58443 15.70775 0.004159 0.005307 0.001793
14.12110 23.04373 17.13330 0.005810 -0.003964 0.004188
16.57771 7.59996 17.13516 0.007275 0.001464 0.002756
16.57158 23.02744 15.70413 0.000333 0.002050 -0.004199
23.12436 16.55658 17.13186 -0.003778 -0.003192 0.008982
23.11197 14.10846 15.70010 -0.000527 -0.000995 0.004942
7.62637 16.56273 15.68368 -0.003117 0.002683 0.008968
7.63323 14.11590 17.12419 -0.000381 -0.012016 0.006403
16.57945 23.07221 12.85907 0.005877 0.000532 -0.007345
16.58649 7.55947 19.97968 -0.001004 0.000562 0.002346
14.11725 23.08507 19.97369 -0.003649 -0.000509 -0.007407
14.12204 7.54156 12.86198 -0.000394 -0.000118 -0.007872
7.60174 14.12685 19.98212 -0.002832 0.026459 0.020420
7.60341 16.56488 12.84111 -0.002076 -0.001723 -0.000290
23.14612 14.10470 12.85461 -0.003410 -0.001675 -0.004592
23.16011 16.55939 19.97740 -0.000842 -0.000244 -0.002067
14.12628 7.55258 19.98235 0.001051 -0.000481 -0.000336
14.11733 23.09296 12.85869 0.002252 -0.001912 -0.005541
16.58279 7.55316 12.86125 0.000400 0.000083 -0.009623
16.57703 23.07468 19.98118 0.003942 -0.000055 -0.001788
23.16018 16.56591 12.85712 -0.006995 0.000247 -0.004557
23.15609 14.09934 19.97514 -0.000347 -0.001557 -0.000559
7.57134 16.58039 19.95238 -0.159537 0.094486 -0.048725
7.60804 14.10265 12.84628 -0.002940 -0.002314 -0.000429
17.83390 22.95993 22.05241 -0.004430 -0.003410 -0.022476
17.83739 7.67142 10.78031 -0.001261 0.003951 0.003774
12.86186 22.99562 10.77549 -0.007841 -0.000502 0.008018
12.87446 7.67768 22.05678 -0.001317 0.006375 -0.024701
7.71956 12.84159 10.77063 0.000206 -0.002157 0.008588
7.78417 17.79461 22.07536 0.958653 -0.210246 0.788561
23.03350 12.84396 22.05390 -0.001286 -0.001611 -0.005788
23.04166 17.82394 10.77758 -0.006578 0.001320 0.006016
12.86750 7.65771 10.78197 -0.004685 -0.000435 0.004766
12.87507 22.97335 22.07293 0.004683 -0.005580 -0.055261
17.84278 7.67780 22.05823 -0.002344 0.002835 -0.014199
17.83786 22.95798 10.78148 -0.000335 0.001245 0.007628
23.02965 17.80993 22.05860 0.001156 -0.001849 -0.007224
23.01378 12.85247 10.77448 -0.005042 0.000930 0.000065
7.71475 17.82169 10.76193 0.001538 0.001039 0.004617
7.76403 12.88400 22.02736 -0.008745 0.064216 -0.034192
17.76478 22.74008 17.84652 -0.004694 0.002284 -0.003309
17.76913 7.89267 14.99392 0.004477 0.003703 -0.000064
12.92324 22.77574 14.99279 0.001042 -0.000246 0.010294
12.93482 7.87464 17.84948 -0.006497 -0.000596 -0.004819
7.92894 12.91821 14.98588 -0.000835 -0.001001 0.008780
7.88050 17.76727 17.81569 0.036787 -0.006405 0.048556
22.81843 12.91478 17.84039 0.000469 0.001086 0.004086
22.83479 17.75243 14.99273 -0.002052 -0.004090 -0.000478
12.93338 7.86894 14.99617 0.001862 0.001140 0.001071
12.92332 22.76641 17.84415 0.000702 -0.001307 0.006695
17.77071 7.89548 17.84494 -0.001202 -0.001781 0.006888
17.76609 22.74012 14.99363 -0.002247 0.001266 0.000742
22.83295 17.74943 17.84449 -0.003812 0.002079 0.002494
22.81327 12.91703 14.98857 0.001073 -0.001329 0.000002
7.91094 17.75915 14.97388 -0.011955 -0.001544 -0.005278
7.92632 12.92701 17.84546 -0.002278 -0.001993 0.005022
17.77274 22.75972 13.56016 -0.003070 0.003035 -0.005425
17.77750 7.87724 19.27810 0.001140 0.000409 0.006903
12.92144 22.77926 19.27719 0.017095 -0.006370 0.007031
12.92783 7.84972 13.56278 -0.003742 0.001690 -0.002815
7.91443 12.92845 19.28345 0.000233 -0.021327 0.001962
7.90177 17.76211 13.54098 -0.003958 0.002129 0.009902
22.82803 12.91255 13.55511 0.001957 0.000035 -0.006827
22.84729 17.75307 19.27795 -0.003410 -0.002656 0.011057
12.93074 7.86005 19.28362 -0.002645 0.002894 0.007245
12.91937 22.79700 13.55895 0.010904 0.000888 -0.004972
17.77477 7.87220 13.56078 -0.003904 0.001786 -0.007805
17.77051 22.76010 19.28058 -0.002552 -0.000035 0.007429
22.85170 17.75925 13.55942 -0.006781 -0.003961 0.000192
22.83793 12.90819 19.27376 -0.003828 0.001231 0.008565
7.85987 17.77273 19.24307 0.025435 -0.016321 -0.001000
7.91357 12.91012 13.55197 -0.001925 0.001783 -0.003068
18.95945 22.39076 21.45201 -0.001857 0.002000 0.003401
18.95839 8.24896 11.38665 -0.006500 0.001582 -0.004680
11.73266 22.43635 11.38326 0.004749 0.005752 -0.005190
11.74707 8.24419 21.45969 -0.002802 -0.005568 0.016177
8.28147 11.71702 11.38321 0.000316 -0.007874 -0.004567
8.28442 18.92940 21.40131 0.057850 0.020672 0.838642
22.45496 11.72451 21.44662 0.006442 -0.001070 0.006167
22.46984 18.94560 11.38806 -0.002564 0.002207 -0.007528
11.74376 8.22735 11.38946 -0.003922 -0.003305 -0.008363
11.75457 22.39376 21.46068 0.006653 0.021382 0.055799
18.96321 8.25532 21.45079 -0.000972 -0.005553 0.007497
18.96464 22.39517 11.38862 -0.003189 -0.001051 -0.006686
22.45466 18.93162 21.45282 0.007389 0.006446 0.009168
22.43913 11.73119 11.38235 -0.001366 0.001384 -0.007061
8.26956 18.95230 11.37038 0.002410 -0.003371 -0.008503
8.31074 11.74015 21.45971 -0.008805 -0.020455 0.033691
18.90092 22.27232 17.13558 -0.004561 -0.002778 -0.005137
18.90144 8.37120 15.70345 -0.010167 -0.003286 -0.007863
11.78247 22.31647 15.70336 0.000430 0.000948 -0.003804
11.80166 8.34692 17.13646 0.002161 -0.004088 0.003185
8.39587 11.78519 15.70279 0.000474 0.006180 -0.004385
8.35098 18.90640 17.11291 0.000011 0.013823 -0.011301
22.33578 11.78501 17.12939 -0.000745 0.002591 -0.002093
22.35550 18.88301 15.70493 0.000711 0.001269 -0.005980
11.80037 8.34402 15.70702 -0.001962 -0.000826 -0.002246
11.78214 22.31015 17.13465 -0.004137 -0.006951 -0.002104
18.90218 8.37215 17.13289 -0.005930 -0.000554 -0.000698
18.90169 22.27279 15.70575 -0.011331 0.004656 -0.004230
22.35374 18.88128 17.13450 0.004318 0.000914 0.001168
22.33335 11.78601 15.69959 -0.000653 0.002626 0.001511
8.36450 18.90159 15.68507 -0.008926 0.004353 0.004045
8.39681 11.79028 17.13396 -0.000419 0.008069 -0.002821
18.92238 22.31263 12.85940 0.002155 0.000674 0.002230
18.92219 8.33586 19.97942 -0.004011 -0.003341 -0.003990
11.77688 22.32631 19.98408 -0.021734 -0.003567 0.013544
11.78236 8.30553 12.86062 -0.002771 0.002264 -0.001291
8.37419 11.78050 19.98290 -0.004786 0.012657 0.009867
8.34553 18.91353 12.84143 -0.003464 -0.001361 -0.004059
22.36349 11.77021 12.85344 0.003190 0.000277 0.000211
22.38190 18.89421 19.98117 -0.003286 0.008715 -0.004106
11.78569 8.31833 19.98588 -0.014667 0.004617 -0.010766
11.76999 22.35645 12.85399 -0.005847 0.000190 0.001244
18.91835 8.33105 12.85754 0.001603 -0.000537 -0.001020
18.91872 22.30965 19.98111 0.001089 0.003472 -0.009621
22.39136 18.90389 12.85878 -0.002524 -0.000040 -0.003292
22.37510 11.76552 19.97587 -0.000747 -0.003113 -0.007742
8.31688 18.91005 19.95415 -0.205569 0.045784 -0.007261
8.36186 11.76001 12.85382 -0.005744 0.001911 0.004151
20.07808 21.81460 22.06501 0.005478 0.001357 -0.011688
20.07153 8.83555 10.77630 -0.000180 -0.003779 0.008058
10.61282 21.86475 10.76933 0.004071 0.000086 0.015818
10.62531 8.82542 22.06471 -0.002997 -0.001857 -0.018846
8.85384 10.59424 10.77507 -0.001248 -0.000421 0.010001
8.86223 19.99475 22.10552 0.162672 0.083324 -0.214358
21.86667 10.61252 22.05694 0.000067 -0.000795 -0.007741
21.88422 20.06119 10.78030 0.004606 -0.007792 0.007620
10.62735 8.80953 10.78048 0.003379 -0.005400 0.010182
10.64345 21.78667 22.03235 -0.074494 -0.062969 -0.019023
20.07859 8.84024 22.05714 0.006650 -0.005905 -0.007357
20.08778 21.82464 10.77959 -0.002816 0.004683 0.005486
21.86716 20.04519 22.06173 -0.003093 -0.001037 -0.016351
21.85095 10.61806 10.77298 0.001724 -0.002641 0.011525
8.83952 20.07715 10.76323 0.011048 0.001561 0.009677
8.87604 10.61393 22.07448 -0.005329 0.004853 -0.044296
19.95177 21.63654 17.84669 0.000140 0.004594 0.000855
19.94580 9.01591 14.99078 0.008503 0.004692 -0.002216
10.73159 21.68552 14.98713 0.005212 0.000324 0.006520
10.75903 8.99661 17.84654 0.002669 0.006049 0.001079
9.03363 10.73331 14.99333 0.002318 -0.001783 0.007505
8.98594 19.95690 17.83135 -0.006743 -0.034111 -0.003428
21.68578 10.74325 17.84134 -0.000886 -0.006618 0.003193
21.70337 19.92454 14.99442 0.005988 -0.003192 0.001733
10.75593 8.99045 14.99539 0.000473 -0.003190 0.002356
10.72971 21.67466 17.84780 0.001669 0.000183 0.002882
19.94785 9.01692 17.84332 0.005823 0.000640 0.006663
19.95386 21.63886 14.99490 0.004874 -0.000296 -0.004710
21.69988 19.92075 17.84661 0.000785 -0.000869 0.003451
21.68206 10.74428 14.98871 0.003898 -0.001639 0.004272
9.00320 19.95310 14.97859 0.000550 0.001384 0.000243
9.03703 10.74220 17.84489 0.004701 -0.006218 0.009706
19.96612 21.65620 13.56136 0.002245 -0.002160 0.001354
19.95976 9.00153 19.27701 0.006542 0.000831 0.009600
10.72452 21.67549 19.28607 -0.006538 0.015056 -0.006815
10.74478 8.97296 13.56179 0.001885 -0.000410 -0.002006
9.02683 10.73502 19.27810 0.015000 -0.008233 0.000808
8.99526 19.96046 13.54532 -0.005023 0.006243 0.002648
21.69494 10.73398 13.55502 -0.001083 -0.002363 -0.000065
21.71190 19.92981 19.28011 0.007144 -0.006282 0.005639
10.75007 8.98472 19.27918 0.007676 0.003751 0.007945
10.72463 21.70044 13.55303 -0.000711 0.002497 0.001024
19.95584 8.99978 13.55709 0.004861 0.001176 -0.002996
19.96181 21.65129 19.28000 0.000876 0.005105 0.003750
21.71937 19.93736 13.56109 0.005665 -0.002256 -0.000199
21.70243 10.73162 19.27499 0.006438 0.001662 0.003312
8.97287 19.95805 19.26365 0.034962 0.066450 -0.000683
9.01832 10.71887 13.55940 0.004756 -0.006771 -0.005822
20.97791 20.93583 21.45165 -0.003679 0.004264 0.003996
20.96563 9.72340 11.38344 0.006395 0.003883 -0.002078
9.71815 20.97664 11.37649 -0.001557 -0.001642 -0.003779
9.74121 9.71316 21.44115 -0.021000 0.000776 0.025629
9.73574 9.69827 11.38916 -0.001166 -0.007477 -0.004985
9.73280 20.91066 21.46661 0.096188 0.052201 -0.064551
20.97563 9.72280 21.44778 -0.000988 -0.008834 0.004138
20.98947 20.94706 11.39024 0.004686 -0.004590 -0.008779
20.89283 20.84701 17.13563 0.006168 -0.005493 0.004363
20.88045 9.81404 15.70089 -0.001437 -0.001764 0.005320
9.79423 20.89003 15.69563 -0.002515 -0.006439 0.008325
9.82904 9.80034 17.13544 0.002075 0.002840 0.003038
9.82737 9.79643 15.70566 0.003415 -0.004012 0.001683
9.79067 20.88852 17.12670 0.000695 0.004941 0.003205
20.88167 9.81392 17.13092 0.009445 0.005713 0.003729
20.89439 20.84860 15.70599 0.001794 0.000431 -0.002753
20.92547 20.88133 12.86046 -0.002403 -0.000048 -0.002639
20.91265 9.78513 19.97691 0.006026 -0.002742 0.003194
9.77096 20.88634 19.98616 -0.018522 -0.021543 0.008271
9.79822 9.76243 12.85965 0.000473 0.000003 -0.001372
9.80501 9.77792 19.97619 -0.008174 0.002817 0.000139
9.77704 20.91527 12.84715 -0.003769 -0.000084 0.000284
20.90564 9.78559 12.85470 -0.004710 -0.005372 -0.003778
20.91800 20.87340 19.98127 0.001874 0.003434 0.003428
8.73968 17.58846 24.23155 -1.040178 0.270267 -1.981563
-----------------------------------------------------------------------------------
total drift: 0.028755 0.001032 0.016828
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2082.2657175502 eV
energy without entropy= -2082.3784266785 energy(sigma->0) = -2082.30328726
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 11.8337: real time 11.8305
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 3680.0821: real time 3695.0782
4ORBIT: cpu time 0.0000: real time 0.0000
volume of typ 1: 1.5 %
volume of typ 2: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.744 1.320 0.028 2.091
2 0.745 1.304 0.028 2.076
3 0.744 1.318 0.028 2.090
4 0.744 1.319 0.028 2.090
5 0.744 1.317 0.028 2.088
6 0.744 1.319 0.028 2.090
7 0.744 1.320 0.028 2.091
8 0.744 1.318 0.028 2.089
9 0.691 1.499 0.038 2.227
10 0.691 1.499 0.038 2.227
11 0.691 1.498 0.038 2.227
12 0.691 1.498 0.038 2.227
13 0.691 1.499 0.038 2.228
14 0.691 1.498 0.038 2.227
15 0.691 1.498 0.038 2.227
16 0.691 1.499 0.038 2.228
17 0.691 1.503 0.038 2.232
18 0.691 1.503 0.037 2.231
19 0.691 1.503 0.037 2.231
20 0.691 1.503 0.037 2.231
21 0.691 1.503 0.037 2.231
22 0.691 1.504 0.037 2.232
23 0.691 1.504 0.037 2.232
24 0.691 1.503 0.037 2.231
25 0.688 1.488 0.037 2.213
26 0.689 1.489 0.037 2.215
27 0.689 1.489 0.037 2.215
28 0.689 1.489 0.037 2.216
29 0.689 1.489 0.037 2.215
30 0.692 1.497 0.039 2.228
31 0.689 1.489 0.037 2.216
32 0.689 1.489 0.037 2.215
33 0.689 1.489 0.037 2.215
34 0.690 1.490 0.038 2.218
35 0.689 1.489 0.037 2.215
36 0.689 1.489 0.037 2.215
37 0.689 1.489 0.037 2.216
38 0.689 1.489 0.037 2.215
39 0.689 1.488 0.037 2.214
40 0.688 1.484 0.037 2.208
41 0.691 1.504 0.038 2.232
42 0.691 1.504 0.038 2.232
43 0.691 1.503 0.038 2.232
44 0.691 1.503 0.038 2.232
45 0.690 1.503 0.038 2.231
46 0.691 1.503 0.038 2.232
47 0.691 1.503 0.038 2.232
48 0.691 1.503 0.038 2.232
49 0.691 1.503 0.038 2.232
50 0.690 1.503 0.038 2.231
51 0.691 1.504 0.038 2.232
52 0.691 1.504 0.038 2.232
53 0.691 1.503 0.038 2.232
54 0.691 1.503 0.038 2.232
55 0.691 1.505 0.038 2.233
56 0.690 1.502 0.038 2.231
57 0.695 1.460 0.037 2.192
58 0.695 1.462 0.037 2.194
59 0.696 1.467 0.037 2.200
60 0.695 1.461 0.037 2.193
61 0.693 1.454 0.037 2.183
62 0.695 1.461 0.037 2.192
63 0.695 1.461 0.037 2.193
64 0.695 1.461 0.037 2.193
65 0.695 1.461 0.037 2.193
66 0.695 1.461 0.037 2.193
67 0.695 1.461 0.037 2.193
68 0.694 1.458 0.037 2.190
69 0.695 1.461 0.037 2.193
70 0.695 1.461 0.037 2.194
71 0.695 1.482 0.038 2.215
72 0.695 1.461 0.037 2.193
73 0.743 1.323 0.028 2.094
74 0.744 1.319 0.028 2.090
75 0.744 1.319 0.028 2.090
76 0.743 1.323 0.028 2.094
77 0.744 1.320 0.028 2.091
78 0.732 1.286 0.027 2.045
79 0.744 1.320 0.028 2.091
80 0.744 1.319 0.028 2.090
81 0.744 1.320 0.028 2.091
82 0.744 1.316 0.028 2.088
83 0.744 1.319 0.028 2.091
84 0.744 1.320 0.028 2.092
85 0.744 1.320 0.028 2.091
86 0.744 1.320 0.028 2.091
87 0.743 1.320 0.028 2.091
88 0.743 1.336 0.028 2.107
89 0.691 1.498 0.038 2.226
90 0.691 1.498 0.038 2.227
91 0.691 1.497 0.038 2.226
92 0.691 1.497 0.038 2.226
93 0.691 1.498 0.038 2.227
94 0.692 1.503 0.038 2.233
95 0.691 1.498 0.038 2.227
96 0.691 1.498 0.038 2.227
97 0.691 1.498 0.038 2.227
98 0.691 1.498 0.038 2.227
99 0.691 1.498 0.038 2.227
100 0.691 1.498 0.038 2.227
101 0.691 1.498 0.038 2.227
102 0.691 1.498 0.038 2.227
103 0.691 1.498 0.038 2.226
104 0.690 1.494 0.037 2.221
105 0.690 1.503 0.037 2.230
106 0.691 1.503 0.037 2.231
107 0.691 1.503 0.037 2.231
108 0.690 1.503 0.037 2.231
109 0.689 1.498 0.037 2.224
110 0.691 1.503 0.037 2.231
111 0.690 1.503 0.037 2.230
112 0.690 1.503 0.037 2.231
113 0.690 1.502 0.037 2.230
114 0.690 1.503 0.037 2.230
115 0.691 1.503 0.037 2.231
116 0.690 1.502 0.037 2.230
117 0.690 1.503 0.037 2.231
118 0.691 1.503 0.037 2.231
119 0.692 1.507 0.038 2.238
120 0.690 1.503 0.037 2.231
121 0.689 1.489 0.037 2.215
122 0.689 1.489 0.037 2.215
123 0.689 1.489 0.037 2.215
124 0.688 1.488 0.037 2.213
125 0.689 1.489 0.037 2.215
126 0.692 1.498 0.038 2.228
127 0.689 1.489 0.037 2.215
128 0.689 1.489 0.037 2.215
129 0.689 1.489 0.037 2.215
130 0.688 1.490 0.037 2.214
131 0.689 1.489 0.037 2.215
132 0.689 1.489 0.037 2.215
133 0.689 1.489 0.037 2.215
134 0.689 1.489 0.037 2.215
135 0.689 1.488 0.037 2.214
136 0.688 1.490 0.037 2.214
137 0.691 1.503 0.038 2.232
138 0.691 1.504 0.038 2.232
139 0.690 1.502 0.038 2.230
140 0.691 1.503 0.038 2.232
141 0.690 1.502 0.038 2.230
142 0.691 1.503 0.038 2.231
143 0.691 1.503 0.038 2.232
144 0.691 1.503 0.038 2.232
145 0.691 1.503 0.038 2.232
146 0.690 1.501 0.038 2.229
147 0.691 1.504 0.038 2.232
148 0.691 1.503 0.038 2.232
149 0.691 1.503 0.038 2.232
150 0.691 1.503 0.038 2.231
151 0.691 1.504 0.038 2.233
152 0.690 1.502 0.038 2.229
153 0.695 1.460 0.037 2.192
154 0.695 1.460 0.037 2.192
155 0.694 1.455 0.037 2.186
156 0.695 1.460 0.037 2.192
157 0.694 1.455 0.037 2.186
158 0.695 1.461 0.037 2.192
159 0.695 1.460 0.037 2.192
160 0.695 1.460 0.037 2.192
161 0.694 1.458 0.037 2.189
162 0.695 1.461 0.037 2.193
163 0.695 1.460 0.037 2.192
164 0.695 1.460 0.037 2.192
165 0.695 1.461 0.037 2.192
166 0.695 1.461 0.037 2.192
167 0.695 1.482 0.038 2.215
168 0.695 1.461 0.037 2.193
169 0.744 1.319 0.028 2.090
170 0.744 1.320 0.028 2.091
171 0.744 1.319 0.028 2.090
172 0.744 1.318 0.028 2.089
173 0.744 1.319 0.028 2.090
174 0.745 1.303 0.028 2.076
175 0.744 1.320 0.028 2.091
176 0.744 1.319 0.028 2.090
177 0.744 1.320 0.028 2.091
178 0.743 1.336 0.028 2.106
179 0.744 1.321 0.028 2.092
180 0.744 1.319 0.028 2.091
181 0.744 1.320 0.028 2.091
182 0.744 1.320 0.028 2.091
183 0.744 1.319 0.028 2.090
184 0.744 1.316 0.028 2.088
185 0.691 1.498 0.038 2.227
186 0.691 1.498 0.038 2.227
187 0.691 1.498 0.038 2.227
188 0.691 1.498 0.038 2.227
189 0.691 1.497 0.038 2.226
190 0.691 1.498 0.038 2.227
191 0.691 1.498 0.038 2.227
192 0.691 1.498 0.038 2.227
193 0.691 1.498 0.038 2.226
194 0.690 1.493 0.037 2.221
195 0.691 1.498 0.038 2.227
196 0.691 1.498 0.038 2.227
197 0.691 1.498 0.038 2.227
198 0.691 1.498 0.038 2.227
199 0.691 1.498 0.038 2.227
200 0.691 1.498 0.038 2.227
201 0.690 1.503 0.037 2.231
202 0.690 1.503 0.037 2.231
203 0.689 1.497 0.037 2.224
204 0.690 1.503 0.037 2.230
205 0.691 1.503 0.037 2.231
206 0.691 1.503 0.037 2.231
207 0.690 1.503 0.037 2.230
208 0.690 1.503 0.037 2.231
209 0.691 1.503 0.037 2.232
210 0.690 1.503 0.037 2.230
211 0.690 1.503 0.037 2.230
212 0.691 1.503 0.037 2.231
213 0.690 1.503 0.037 2.231
214 0.690 1.503 0.037 2.231
215 0.691 1.503 0.038 2.231
216 0.690 1.503 0.037 2.230
217 0.689 1.489 0.037 2.215
218 0.689 1.489 0.037 2.215
219 0.689 1.489 0.037 2.215
220 0.690 1.490 0.038 2.218
221 0.689 1.489 0.037 2.215
222 0.688 1.484 0.037 2.208
223 0.689 1.489 0.037 2.215
224 0.689 1.489 0.037 2.215
225 0.691 1.503 0.038 2.232
226 0.691 1.503 0.038 2.231
227 0.690 1.502 0.038 2.230
228 0.690 1.502 0.038 2.230
229 0.690 1.503 0.038 2.231
230 0.690 1.502 0.038 2.230
231 0.691 1.503 0.038 2.231
232 0.691 1.503 0.038 2.232
233 0.695 1.461 0.037 2.193
234 0.695 1.461 0.037 2.193
235 0.693 1.454 0.037 2.183
236 0.695 1.461 0.037 2.193
237 0.696 1.467 0.037 2.200
238 0.695 1.461 0.037 2.193
239 0.695 1.460 0.037 2.192
240 0.695 1.462 0.037 2.194
241 0.093 0.000 0.000 0.093
--------------------------------------------------
tot 168.05 350.91 8.60 527.57
total amount of memory used by VASP MPI-rank0 8205014. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 22235. kBytes
fftplans : 985680. kBytes
grid : 1764360. kBytes
one-center: 740. kBytes
wavefun : 5401999. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 5824.928
User time (sec): 5039.756
System time (sec): 785.171
Elapsed time (sec): 5847.193
Maximum memory used (kb): 11249656.
Average memory used (kb): 0.
Minor page faults: 2913468
Major page faults: 0
Voluntary context switches: 61961