vasp.6.1.1 19Jun20 (build Jun 25 2020 01:51:59) gamma-only
MD_VERSION_INFO: Compiled 2020-06-25T08:51:59-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gam from
svn 13539
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2021.12.03 20:59:10
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.238 0.500 0.328- 29 1.40 39 1.40
2 0.237 0.500 0.672- 30 1.40 40 1.40
3 0.764 0.500 0.672- 37 1.40 31 1.40
4 0.763 0.500 0.328- 32 1.40 38 1.40
5 0.500 0.762 0.672- 25 1.40 34 1.40
6 0.500 0.237 0.328- 33 1.40 26 1.40
7 0.500 0.762 0.328- 27 1.40 36 1.40
8 0.500 0.239 0.673- 28 1.39 35 1.39
9 0.245 0.500 0.457- 45 1.42 55 1.42 18 1.43
10 0.245 0.500 0.544- 56 1.42 46 1.42 17 1.43
11 0.757 0.500 0.544- 53 1.42 47 1.42 20 1.43
12 0.756 0.500 0.457- 54 1.42 48 1.42 19 1.43
13 0.500 0.755 0.544- 50 1.42 41 1.42 23 1.43
14 0.500 0.244 0.457- 42 1.42 49 1.42 24 1.43
15 0.500 0.755 0.457- 52 1.42 43 1.42 21 1.43
16 0.500 0.244 0.544- 51 1.42 44 1.42 22 1.43
17 0.244 0.500 0.587- 71 1.42 61 1.42 10 1.43
18 0.245 0.500 0.413- 62 1.42 72 1.42 9 1.43
19 0.757 0.500 0.413- 69 1.42 63 1.42 12 1.43
20 0.757 0.500 0.588- 70 1.42 64 1.42 11 1.43
21 0.500 0.755 0.413- 66 1.42 57 1.42 15 1.43
22 0.500 0.244 0.588- 65 1.42 58 1.42 16 1.43
23 0.500 0.755 0.588- 68 1.42 59 1.42 13 1.43
24 0.500 0.243 0.413- 60 1.42 67 1.42 14 1.43
25 0.540 0.756 0.654- 73 1.40 5 1.40 68 1.47
26 0.540 0.243 0.347- 74 1.40 6 1.40 67 1.47
27 0.459 0.756 0.347- 7 1.40 75 1.40 66 1.47
28 0.459 0.244 0.654- 8 1.39 76 1.39 65 1.48
29 0.244 0.460 0.347- 1 1.40 77 1.40 72 1.47
30 0.243 0.541 0.654- 2 1.40 78 1.40 71 1.47
31 0.757 0.459 0.654- 79 1.40 3 1.40 70 1.47
32 0.757 0.541 0.347- 4 1.40 80 1.40 69 1.47
33 0.459 0.243 0.347- 81 1.40 6 1.40 60 1.47
34 0.459 0.756 0.654- 82 1.40 5 1.40 59 1.47
35 0.540 0.245 0.654- 8 1.39 83 1.39 58 1.48
36 0.540 0.755 0.347- 84 1.40 7 1.40 57 1.47
37 0.757 0.540 0.654- 85 1.40 3 1.40 64 1.47
38 0.757 0.460 0.347- 86 1.40 4 1.40 63 1.47
39 0.244 0.541 0.347- 1 1.40 87 1.40 62 1.47
40 0.244 0.460 0.654- 88 1.40 2 1.40 61 1.47
41 0.540 0.751 0.522- 13 1.42 89 1.42 52 1.43
42 0.540 0.248 0.479- 14 1.42 90 1.42 51 1.43
43 0.460 0.752 0.479- 91 1.42 15 1.42 50 1.43
44 0.460 0.247 0.522- 92 1.42 16 1.42 49 1.43
45 0.248 0.460 0.479- 93 1.42 9 1.42 56 1.43
46 0.248 0.540 0.522- 94 1.42 10 1.42 55 1.43
47 0.753 0.460 0.522- 11 1.42 95 1.42 54 1.43
48 0.753 0.540 0.479- 12 1.42 96 1.42 53 1.43
49 0.460 0.247 0.479- 14 1.42 97 1.42 44 1.43
50 0.460 0.752 0.522- 13 1.42 98 1.42 43 1.43
51 0.540 0.248 0.522- 16 1.42 99 1.42 42 1.43
52 0.540 0.751 0.479- 15 1.42 100 1.42 41 1.43
53 0.753 0.540 0.522- 11 1.42 101 1.42 48 1.43
54 0.753 0.460 0.479- 12 1.42 102 1.42 47 1.43
55 0.248 0.540 0.478- 103 1.42 9 1.42 46 1.43
56 0.248 0.460 0.522- 10 1.42 104 1.42 45 1.43
57 0.540 0.752 0.392- 21 1.42 105 1.42 36 1.47
58 0.540 0.246 0.609- 22 1.42 106 1.42 35 1.48
59 0.460 0.753 0.609- 23 1.42 107 1.42 34 1.47
60 0.460 0.246 0.392- 24 1.42 108 1.42 33 1.47
61 0.247 0.460 0.609- 109 1.42 17 1.42 40 1.47
62 0.247 0.540 0.392- 18 1.42 110 1.42 39 1.47
63 0.754 0.460 0.392- 19 1.42 111 1.42 38 1.47
64 0.755 0.540 0.609- 20 1.42 112 1.42 37 1.47
65 0.460 0.246 0.609- 22 1.42 113 1.42 28 1.48
66 0.460 0.753 0.392- 21 1.42 114 1.42 27 1.47
67 0.540 0.246 0.392- 24 1.42 115 1.42 26 1.47
68 0.540 0.753 0.609- 116 1.42 23 1.42 25 1.47
69 0.755 0.540 0.392- 117 1.42 19 1.42 32 1.47
70 0.754 0.460 0.609- 20 1.42 118 1.42 31 1.47
71 0.246 0.540 0.609- 119 1.42 17 1.42 30 1.47
72 0.247 0.460 0.392- 120 1.42 18 1.42 29 1.47
73 0.581 0.749 0.672- 25 1.40 121 1.40
74 0.581 0.250 0.328- 26 1.40 122 1.40
75 0.419 0.750 0.328- 123 1.40 27 1.40
76 0.419 0.251 0.673- 28 1.39 124 1.39
77 0.251 0.419 0.328- 125 1.40 29 1.40
78 0.250 0.581 0.672- 30 1.40 126 1.40
79 0.750 0.419 0.672- 31 1.40 127 1.40
80 0.751 0.581 0.328- 128 1.40 32 1.40
81 0.419 0.250 0.328- 33 1.40 129 1.40
82 0.419 0.750 0.672- 34 1.40 130 1.40
83 0.581 0.252 0.673- 35 1.39 131 1.39
84 0.581 0.749 0.328- 132 1.40 36 1.40
85 0.750 0.581 0.673- 37 1.40 133 1.40
86 0.749 0.419 0.328- 38 1.40 134 1.40
87 0.250 0.581 0.328- 135 1.40 39 1.40
88 0.250 0.419 0.672- 40 1.40 136 1.40
89 0.578 0.742 0.544- 137 1.42 41 1.42 116 1.43
90 0.579 0.257 0.457- 138 1.42 42 1.42 115 1.43
91 0.421 0.743 0.457- 43 1.42 139 1.42 114 1.43
92 0.421 0.257 0.544- 44 1.42 140 1.42 113 1.43
93 0.258 0.421 0.457- 45 1.42 141 1.42 120 1.43
94 0.257 0.579 0.544- 46 1.42 142 1.42 119 1.43
95 0.743 0.421 0.544- 143 1.42 47 1.42 118 1.43
96 0.744 0.579 0.457- 144 1.42 48 1.42 117 1.43
97 0.421 0.257 0.457- 49 1.42 145 1.42 108 1.43
98 0.421 0.743 0.544- 50 1.42 146 1.42 107 1.43
99 0.579 0.257 0.544- 51 1.42 147 1.42 106 1.43
100 0.579 0.742 0.457- 52 1.42 148 1.42 105 1.43
101 0.744 0.579 0.544- 149 1.42 53 1.42 112 1.43
102 0.743 0.421 0.457- 54 1.42 150 1.42 111 1.43
103 0.257 0.579 0.457- 55 1.42 151 1.42 110 1.43
104 0.258 0.421 0.544- 152 1.42 56 1.42 109 1.43
105 0.579 0.742 0.413- 153 1.42 57 1.42 100 1.43
106 0.579 0.257 0.588- 58 1.42 154 1.42 99 1.43
107 0.421 0.743 0.588- 59 1.42 155 1.42 98 1.43
108 0.421 0.256 0.413- 60 1.42 156 1.42 97 1.43
109 0.257 0.421 0.588- 61 1.42 157 1.42 104 1.43
110 0.257 0.579 0.413- 158 1.42 62 1.42 103 1.43
111 0.744 0.421 0.413- 159 1.42 63 1.42 102 1.43
112 0.744 0.579 0.588- 64 1.42 160 1.42 101 1.43
113 0.421 0.256 0.588- 65 1.42 161 1.42 92 1.43
114 0.420 0.743 0.413- 66 1.42 162 1.42 91 1.43
115 0.579 0.257 0.413- 163 1.42 67 1.42 90 1.43
116 0.579 0.742 0.588- 68 1.42 164 1.42 89 1.43
117 0.745 0.579 0.413- 69 1.42 165 1.42 96 1.43
118 0.744 0.421 0.588- 70 1.42 166 1.42 95 1.43
119 0.256 0.579 0.588- 71 1.42 167 1.42 94 1.43
120 0.257 0.421 0.413- 168 1.42 72 1.42 93 1.43
121 0.617 0.730 0.654- 169 1.40 73 1.40 164 1.47
122 0.617 0.269 0.347- 170 1.40 74 1.40 163 1.47
123 0.382 0.732 0.347- 75 1.40 171 1.40 162 1.47
124 0.383 0.269 0.654- 172 1.39 76 1.39 161 1.48
125 0.269 0.382 0.347- 173 1.40 77 1.40 168 1.47
126 0.269 0.618 0.654- 174 1.40 78 1.40 167 1.47
127 0.731 0.382 0.654- 175 1.40 79 1.40 166 1.47
128 0.732 0.618 0.347- 176 1.40 80 1.40 165 1.47
129 0.382 0.268 0.347- 177 1.40 81 1.40 156 1.47
130 0.382 0.731 0.654- 178 1.40 82 1.40 155 1.47
131 0.617 0.270 0.654- 83 1.39 179 1.39 154 1.48
132 0.618 0.730 0.347- 84 1.40 180 1.40 153 1.47
133 0.731 0.617 0.654- 181 1.40 85 1.40 160 1.47
134 0.731 0.383 0.347- 86 1.40 182 1.40 159 1.47
135 0.269 0.618 0.347- 87 1.40 183 1.40 158 1.47
136 0.269 0.383 0.654- 184 1.40 88 1.40 157 1.47
137 0.615 0.726 0.522- 89 1.42 185 1.42 148 1.43
138 0.615 0.273 0.479- 90 1.42 186 1.42 147 1.43
139 0.384 0.728 0.479- 91 1.42 187 1.42 146 1.43
140 0.384 0.272 0.522- 92 1.42 188 1.42 145 1.43
141 0.273 0.384 0.479- 189 1.42 93 1.42 152 1.43
142 0.272 0.616 0.522- 94 1.42 190 1.42 151 1.43
143 0.727 0.384 0.522- 191 1.42 95 1.42 150 1.43
144 0.728 0.616 0.479- 192 1.42 96 1.42 149 1.43
145 0.384 0.272 0.479- 97 1.42 193 1.42 140 1.43
146 0.384 0.728 0.522- 98 1.42 194 1.42 139 1.43
147 0.615 0.273 0.522- 195 1.42 99 1.42 138 1.43
148 0.615 0.726 0.479- 196 1.42 100 1.42 137 1.43
149 0.728 0.616 0.522- 101 1.42 197 1.42 144 1.43
150 0.727 0.385 0.478- 198 1.42 102 1.42 143 1.43
151 0.272 0.616 0.479- 199 1.42 103 1.42 142 1.43
152 0.273 0.384 0.522- 104 1.42 200 1.42 141 1.43
153 0.616 0.728 0.392- 105 1.42 201 1.42 132 1.47
154 0.616 0.272 0.609- 202 1.42 106 1.42 131 1.48
155 0.383 0.729 0.609- 203 1.42 107 1.42 130 1.47
156 0.383 0.271 0.392- 204 1.42 108 1.42 129 1.47
157 0.272 0.384 0.609- 205 1.42 109 1.42 136 1.47
158 0.271 0.617 0.392- 110 1.42 206 1.42 135 1.47
159 0.728 0.384 0.392- 207 1.42 111 1.42 134 1.47
160 0.729 0.616 0.609- 208 1.42 112 1.42 133 1.47
161 0.384 0.271 0.609- 209 1.42 113 1.42 124 1.48
162 0.383 0.729 0.392- 114 1.42 210 1.42 123 1.47
163 0.616 0.272 0.392- 115 1.42 211 1.42 122 1.47
164 0.616 0.728 0.609- 116 1.42 212 1.42 121 1.47
165 0.729 0.616 0.392- 117 1.42 213 1.42 128 1.47
166 0.729 0.384 0.609- 118 1.42 214 1.42 127 1.47
167 0.271 0.617 0.609- 119 1.42 215 1.42 126 1.47
168 0.272 0.384 0.392- 120 1.42 216 1.42 125 1.47
169 0.654 0.711 0.672- 121 1.40 217 1.40
170 0.654 0.288 0.328- 122 1.40 218 1.40
171 0.345 0.713 0.328- 219 1.40 123 1.40
172 0.346 0.288 0.672- 220 1.39 124 1.39
173 0.288 0.346 0.328- 221 1.40 125 1.40
174 0.287 0.654 0.672- 126 1.40 222 1.40
175 0.712 0.346 0.673- 127 1.40 223 1.40
176 0.713 0.654 0.328- 128 1.40 224 1.40
177 0.346 0.288 0.328- 129 1.40 221 1.40
178 0.346 0.712 0.673- 130 1.40 222 1.40
179 0.654 0.289 0.672- 223 1.39 131 1.39
180 0.654 0.712 0.328- 224 1.40 132 1.40
181 0.712 0.654 0.673- 133 1.40 217 1.40
182 0.712 0.346 0.328- 134 1.40 218 1.40
183 0.287 0.655 0.328- 219 1.40 135 1.40
184 0.288 0.346 0.673- 136 1.40 220 1.40
185 0.650 0.705 0.544- 137 1.42 225 1.42 212 1.43
186 0.649 0.294 0.457- 138 1.42 226 1.42 211 1.43
187 0.349 0.707 0.457- 227 1.42 139 1.42 210 1.43
188 0.350 0.293 0.544- 140 1.42 228 1.42 209 1.43
189 0.294 0.350 0.457- 141 1.42 229 1.42 216 1.43
190 0.293 0.650 0.544- 230 1.42 142 1.42 215 1.43
191 0.706 0.351 0.544- 143 1.42 231 1.42 214 1.43
192 0.707 0.650 0.457- 232 1.42 144 1.42 213 1.43
193 0.350 0.293 0.457- 229 1.42 145 1.42 204 1.43
194 0.349 0.707 0.544- 146 1.42 230 1.42 203 1.43
195 0.649 0.294 0.544- 147 1.42 231 1.42 202 1.43
196 0.650 0.705 0.457- 148 1.42 232 1.42 201 1.43
197 0.707 0.650 0.544- 225 1.42 149 1.42 208 1.43
198 0.706 0.351 0.457- 226 1.42 150 1.42 207 1.43
199 0.293 0.651 0.457- 151 1.42 227 1.42 206 1.43
200 0.294 0.350 0.544- 152 1.42 228 1.42 205 1.43
201 0.650 0.706 0.413- 233 1.42 153 1.42 196 1.43
202 0.650 0.294 0.588- 234 1.42 154 1.42 195 1.43
203 0.349 0.707 0.588- 235 1.42 155 1.42 194 1.43
204 0.350 0.293 0.413- 156 1.42 236 1.42 193 1.43
205 0.293 0.350 0.588- 157 1.42 237 1.42 200 1.43
206 0.292 0.651 0.413- 238 1.42 158 1.42 199 1.43
207 0.706 0.350 0.413- 159 1.42 239 1.42 198 1.43
208 0.707 0.650 0.588- 160 1.42 240 1.42 197 1.43
209 0.350 0.293 0.588- 237 1.42 161 1.42 188 1.43
210 0.349 0.708 0.413- 238 1.42 162 1.42 187 1.43
211 0.650 0.294 0.413- 239 1.42 163 1.42 186 1.43
212 0.650 0.706 0.588- 240 1.42 164 1.42 185 1.43
213 0.707 0.650 0.413- 165 1.42 233 1.42 192 1.43
214 0.707 0.350 0.588- 234 1.42 166 1.42 191 1.43
215 0.293 0.651 0.588- 235 1.42 167 1.42 190 1.43
216 0.293 0.350 0.413- 236 1.42 168 1.42 189 1.43
217 0.683 0.683 0.654- 169 1.40 181 1.40 240 1.47
218 0.683 0.317 0.347- 170 1.40 182 1.40 239 1.47
219 0.316 0.684 0.347- 171 1.40 183 1.40 238 1.47
220 0.317 0.317 0.654- 172 1.39 184 1.40 237 1.47
221 0.317 0.317 0.347- 177 1.40 173 1.40 236 1.47
222 0.316 0.684 0.654- 178 1.40 174 1.40 235 1.47
223 0.683 0.317 0.654- 179 1.39 175 1.40 234 1.47
224 0.684 0.683 0.347- 180 1.40 176 1.40 233 1.47
225 0.680 0.680 0.522- 197 1.42 185 1.42 232 1.43
226 0.680 0.320 0.479- 186 1.42 198 1.42 231 1.43
227 0.319 0.681 0.479- 199 1.42 187 1.42 230 1.43
228 0.320 0.320 0.522- 188 1.42 200 1.42 229 1.43
229 0.320 0.319 0.479- 189 1.42 193 1.42 228 1.43
230 0.319 0.681 0.522- 190 1.42 194 1.42 227 1.43
231 0.680 0.320 0.522- 191 1.42 195 1.42 226 1.43
232 0.680 0.680 0.479- 192 1.42 196 1.42 225 1.43
233 0.682 0.681 0.392- 201 1.42 213 1.42 224 1.47
234 0.681 0.319 0.609- 202 1.42 214 1.42 223 1.47
235 0.318 0.682 0.609- 215 1.42 203 1.42 222 1.47
236 0.319 0.319 0.392- 216 1.42 204 1.42 221 1.47
237 0.319 0.319 0.609- 209 1.42 205 1.42 220 1.47
238 0.318 0.682 0.392- 206 1.42 210 1.42 219 1.47
239 0.681 0.319 0.392- 211 1.42 207 1.42 218 1.47
240 0.681 0.681 0.609- 212 1.42 208 1.42 217 1.47
241 0.504 0.238 0.849-
LATTYP: Found a simple tetragonal cell.
ALAT = 30.6700000000
C/A-ratio = 1.0687968699
Lattice vectors:
A1 = ( 30.6700000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 30.6700000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 32.7800000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 30834.4709
direct lattice vectors reciprocal lattice vectors
30.670000000 0.000000000 0.000000000 0.032605152 0.000000000 0.000000000
0.000000000 30.670000000 0.000000000 0.000000000 0.032605152 0.000000000
0.000000000 0.000000000 32.780000000 0.000000000 0.000000000 0.030506406
length of vectors
30.670000000 30.670000000 32.780000000 0.032605152 0.032605152 0.030506406
position of ions in fractional coordinates (direct lattice)
0.237999660 0.500111630 0.328266100
0.237080720 0.500162510 0.672272430
0.763725170 0.499895390 0.672413260
0.763080260 0.500244090 0.328243510
0.499827100 0.762477170 0.672394280
0.499861990 0.236733830 0.328384290
0.499739320 0.761784680 0.328280090
0.499926850 0.238939730 0.672699880
0.245173220 0.500196420 0.456803390
0.244976630 0.500196120 0.543776820
0.756520610 0.500005540 0.543839640
0.756415190 0.500077030 0.456853480
0.499696030 0.754720780 0.543834000
0.499846500 0.244111270 0.456974720
0.499680330 0.754576460 0.456865960
0.499867470 0.244199980 0.543942360
0.244174430 0.500182880 0.587487530
0.244586560 0.500187460 0.413080500
0.756919930 0.500124430 0.413119620
0.757152780 0.499977360 0.587561350
0.499692040 0.755173250 0.413139510
0.499885900 0.243628010 0.587650730
0.499733070 0.755457130 0.587552360
0.499851210 0.243452400 0.413260770
0.540355170 0.755940190 0.653771770
0.540408600 0.243264360 0.346998720
0.459111950 0.755952440 0.346893800
0.459469140 0.244226910 0.654178220
0.244264160 0.459546220 0.346854020
0.243304950 0.540757830 0.653726630
0.757344280 0.459345920 0.653798540
0.757264520 0.540818730 0.346926570
0.459280500 0.242917860 0.347021920
0.459212390 0.756273150 0.653834660
0.540338460 0.244597950 0.654168630
0.540288310 0.755320090 0.346885810
0.757333110 0.540470190 0.653862240
0.756539160 0.459675780 0.346776550
0.244033930 0.540750510 0.346799690
0.243633420 0.459586860 0.653762640
0.539588680 0.751155540 0.522153230
0.539746070 0.247657170 0.478646730
0.459722470 0.751872190 0.478562880
0.459920170 0.247183500 0.522266570
0.248483180 0.460291800 0.478502380
0.247991640 0.540139020 0.522102890
0.753062520 0.460114050 0.522122050
0.753396340 0.539990490 0.478585400
0.459910530 0.247135450 0.478664050
0.459735320 0.751913230 0.522167830
0.539756780 0.247702360 0.522253060
0.539583030 0.751080790 0.478544480
0.753398810 0.539960920 0.522195440
0.752958800 0.460158130 0.478513460
0.248078270 0.540140930 0.478496500
0.248390960 0.460286050 0.522110680
0.539810600 0.752410980 0.391751810
0.539993480 0.246444200 0.609040380
0.459605130 0.753338010 0.608982810
0.459717430 0.245799350 0.391866160
0.246772220 0.460067140 0.608891180
0.246837090 0.540331700 0.391686380
0.753972630 0.460049990 0.391671950
0.754625690 0.540071150 0.609011550
0.459767710 0.246006150 0.609061360
0.459531090 0.753120960 0.391753390
0.539953260 0.246185870 0.391851450
0.539855320 0.752788670 0.608934260
0.754566310 0.540299030 0.391780730
0.754467130 0.459846610 0.608924340
0.246346590 0.540320220 0.608896320
0.247203960 0.460040700 0.391717920
0.580831370 0.749163740 0.672383910
0.580833390 0.250245340 0.328388900
0.418541950 0.749666460 0.328295320
0.419169410 0.251036230 0.672805590
0.250890490 0.419016070 0.328266120
0.249930060 0.581241570 0.672405850
0.750424410 0.418877770 0.672384640
0.750752170 0.581364940 0.328302230
0.418816470 0.249672760 0.328378980
0.418730130 0.749630510 0.672463130
0.580620480 0.251623980 0.672724760
0.580786080 0.748505680 0.328348960
0.750246100 0.580868310 0.672526240
0.749378910 0.419262760 0.328194140
0.250488770 0.581327320 0.328262200
0.250397230 0.419098670 0.672346760
0.578494140 0.741675810 0.543855070
0.578592590 0.257363520 0.456938450
0.420675300 0.742913370 0.456887140
0.420997210 0.256620640 0.543951270
0.257928260 0.421350170 0.456850920
0.257050730 0.579124530 0.543822490
0.743344060 0.421244380 0.543800970
0.743947540 0.578945440 0.456941760
0.420975990 0.256514950 0.456968330
0.420728180 0.742910210 0.543883740
0.578612130 0.257456980 0.543920440
0.578502120 0.741578160 0.456875360
0.743879290 0.578848950 0.543928890
0.743107880 0.421344760 0.456800740
0.257156180 0.579156440 0.456823780
0.257790670 0.421365190 0.543825190
0.578710270 0.742181470 0.413142240
0.578825680 0.256868330 0.587650610
0.420599140 0.743478620 0.587618650
0.420790790 0.255899970 0.413242080
0.257074450 0.421173500 0.587547530
0.256593010 0.579339070 0.413092840
0.743549830 0.421204500 0.413064600
0.744351750 0.578978800 0.587661240
0.420837410 0.256102150 0.587680710
0.420496260 0.743491580 0.413154390
0.578790550 0.256679700 0.413211760
0.578709550 0.742403900 0.587575080
0.744506330 0.579183600 0.413222110
0.744008870 0.421021880 0.587535270
0.256383110 0.579276570 0.587545920
0.257340070 0.421140470 0.413127120
0.617417000 0.730403780 0.653880310
0.617356030 0.269088180 0.346899980
0.381715830 0.731532860 0.346881590
0.382531150 0.269037230 0.654047170
0.269337530 0.382349160 0.346889310
0.268512800 0.617893640 0.653864010
0.731469790 0.382438300 0.653771710
0.732060890 0.617878780 0.346984340
0.382238160 0.268361650 0.346940280
0.382012110 0.731184120 0.653935740
0.617242240 0.269663500 0.653996850
0.617516940 0.730141750 0.346882300
0.731414540 0.617381390 0.653968000
0.730739910 0.382702380 0.346799180
0.268557880 0.618159800 0.346852070
0.269113180 0.382507620 0.653804130
0.615468340 0.726242770 0.522198220
0.615440660 0.273092610 0.478603520
0.383586850 0.727824760 0.478601180
0.384070110 0.272134710 0.522262050
0.273213500 0.384345660 0.478564940
0.272206640 0.616228840 0.522171200
0.727435940 0.384478100 0.522115150
0.728219700 0.615765100 0.478656950
0.384059770 0.272088650 0.478645310
0.383621420 0.727776790 0.522219960
0.615457610 0.273128280 0.522207430
0.615489750 0.726232610 0.478588860
0.728149570 0.615708690 0.522269040
0.727325670 0.384525480 0.478498240
0.272215400 0.616252730 0.478554400
0.273178390 0.384362970 0.522171840
0.616170390 0.727507690 0.391771070
0.616131490 0.271906070 0.609041840
0.383201110 0.728758740 0.609062360
0.383481770 0.270866390 0.391818620
0.271834150 0.383797770 0.608995680
0.271087370 0.616867010 0.391726970
0.728282380 0.383996590 0.391674240
0.729050100 0.616151340 0.609090590
0.383532930 0.271116950 0.609094710
0.382979520 0.729017160 0.391751410
0.616047050 0.271739040 0.391777960
0.616081470 0.727640750 0.609017380
0.729435240 0.616463070 0.391837120
0.728779480 0.383820500 0.608965280
0.271080520 0.616671380 0.608994710
0.271992690 0.383688860 0.391749980
0.653814250 0.711449280 0.672467660
0.653647280 0.288252020 0.328300790
0.345117090 0.712872150 0.328293670
0.346162330 0.288205430 0.672237390
0.288131950 0.345841970 0.328303400
0.287444090 0.654292570 0.672495890
0.712261120 0.346262810 0.672506090
0.712944150 0.654212790 0.328403160
0.345952270 0.287527760 0.328345000
0.345588420 0.712278430 0.672546410
0.653701020 0.288710990 0.672133010
0.654148390 0.711529480 0.328365990
0.712112860 0.653600410 0.672568380
0.711615590 0.346386260 0.328196220
0.287119050 0.654802790 0.328244080
0.288049180 0.346208910 0.672591550
0.649670850 0.705454440 0.543930760
0.649444510 0.294206340 0.456872850
0.349326910 0.707066760 0.456905890
0.350061550 0.293301260 0.543950930
0.293981850 0.350088200 0.456891760
0.292999140 0.650437210 0.543905000
0.706126200 0.350591490 0.543841560
0.706857900 0.649645380 0.456968170
0.350040670 0.293215970 0.456926520
0.349427910 0.706935560 0.543933200
0.649488990 0.294248340 0.543888430
0.649764540 0.705490460 0.456924730
0.706709980 0.649534680 0.543974040
0.705979520 0.350623290 0.456823310
0.292937750 0.650548310 0.456886390
0.293962130 0.350158780 0.543907660
0.650189610 0.706078660 0.413196490
0.649886860 0.293734550 0.587620510
0.349173000 0.707310720 0.587674600
0.349687260 0.292690410 0.413190590
0.293435960 0.349847370 0.587643570
0.292458700 0.650906700 0.413158950
0.706416930 0.350267400 0.413087870
0.707107060 0.649852490 0.587702960
0.349730050 0.292881850 0.587686070
0.348964700 0.707579280 0.413174330
0.649795720 0.293645160 0.413140370
0.650012480 0.706002500 0.587666420
0.707410690 0.650091890 0.413243430
0.706694900 0.350195680 0.587577680
0.292584520 0.650681550 0.587637850
0.293475430 0.349701190 0.413159740
0.683116380 0.682648560 0.653959410
0.682754920 0.317229940 0.346844650
0.315916340 0.684033600 0.346913900
0.316899740 0.316958580 0.653957960
0.316871560 0.316528160 0.346901900
0.316299510 0.683522120 0.653947190
0.683091920 0.317323400 0.653866080
0.683639090 0.683009270 0.346974560
0.680338000 0.679661610 0.522264070
0.679833870 0.320309940 0.478547240
0.318888680 0.681036760 0.478609250
0.319811090 0.319539740 0.522235170
0.319805240 0.319494690 0.478614780
0.318941980 0.680959310 0.522227420
0.679882400 0.320317990 0.522168860
0.680395500 0.679714500 0.478645410
0.681508100 0.680840340 0.391835720
0.680915060 0.319340130 0.608977760
0.318204060 0.681651210 0.609065840
0.318864050 0.318512330 0.391779450
0.318923510 0.318744610 0.609058240
0.317958090 0.681992480 0.391773290
0.680725760 0.319308820 0.391714820
0.681168810 0.680598000 0.609081460
0.503578420 0.237808560 0.848865880
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
210 210
211 211
212 212
213 213
214 214
215 215
216 216
217 217
218 218
219 219
220 220
221 221
222 222
223 223
224 224
225 225
226 226
227 227
228 228
229 229
230 230
231 231
232 232
233 233
234 234
235 235
236 236
237 237
238 238
239 239
240 240
241 241
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Space group operators:
irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 604
number of dos NEDOS = 301 number of ions NIONS = 241
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = ******
max r-space proj IRMAX = 1127 max aug-charges IRDMAX= 1577
dimension x,y,z NGX = 150 NGY = 150 NGZ = 160
dimension x,y,z NGXF= 300 NGYF= 300 NGZF= 320
support grid NGXF= 300 NGYF= 300 NGZF= 320
ions per type = 240 1
NGX,Y,Z is equivalent to a cutoff of 8.13, 8.13, 8.11 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.26, 16.26, 16.23 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 50.02 50.02 53.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.215E-25a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 12.01 1.00
Ionic Valenz
ZVAL = 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00
NELECT = 961.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.41E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 127.94 863.41
Fermi-wavevector in a.u.,A,eV,Ry = 0.515194 0.973575 3.611319 0.265424
Thomas-Fermi vector in A = 1.530520
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 123
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 30834.47
direct lattice vectors reciprocal lattice vectors
30.670000000 0.000000000 0.000000000 0.032605152 0.000000000 0.000000000
0.000000000 30.670000000 0.000000000 0.000000000 0.032605152 0.000000000
0.000000000 0.000000000 32.780000000 0.000000000 0.000000000 0.030506406
length of vectors
30.670000000 30.670000000 32.780000000 0.032605152 0.032605152 0.030506406
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.23799966 0.50011163 0.32826610
0.23708072 0.50016251 0.67227243
0.76372517 0.49989539 0.67241326
0.76308026 0.50024409 0.32824351
0.49982710 0.76247717 0.67239428
0.49986199 0.23673383 0.32838429
0.49973932 0.76178468 0.32828009
0.49992685 0.23893973 0.67269988
0.24517322 0.50019642 0.45680339
0.24497663 0.50019612 0.54377682
0.75652061 0.50000554 0.54383964
0.75641519 0.50007703 0.45685348
0.49969603 0.75472078 0.54383400
0.49984650 0.24411127 0.45697472
0.49968033 0.75457646 0.45686596
0.49986747 0.24419998 0.54394236
0.24417443 0.50018288 0.58748753
0.24458656 0.50018746 0.41308050
0.75691993 0.50012443 0.41311962
0.75715278 0.49997736 0.58756135
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position of ions in cartesian coordinates (Angst):
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9.71845075 9.70791867 11.37144428
9.70090597 20.96362342 21.43638889
20.95042919 9.73230868 21.43373010
20.96721089 20.94789431 11.37382608
20.86596646 20.84522158 17.11981621
20.85050479 9.82390586 15.68677853
9.78031582 20.88739743 15.68881121
9.80860613 9.80028383 17.11886887
9.80842671 9.79890214 15.68899249
9.78195053 20.88502204 17.11861483
20.85199321 9.82415275 17.11669523
20.86772999 20.84684372 15.68999654
20.90185343 20.88137323 12.84437490
20.88366489 9.79416179 19.96229097
9.75931852 20.90624261 19.96517824
9.77956041 9.76877316 12.84253037
9.78138405 9.77589719 19.96492911
9.75177462 20.91670936 12.84232845
20.87785906 9.79320151 12.84041180
20.89144740 20.87394066 19.96569026
15.44475014 7.29358854 27.82582355
--------------------------------------------------------------------------------------------------------
use serial FFT for orbitals x direction half grid
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 279924
maximum and minimum number of plane-waves per node : 279924 279924
maximum number of plane-waves: 279924
maximum index in each direction:
IXMAX= 50 IYMAX= 50 IZMAX= 53
IXMIN= 0 IYMIN= -50 IZMIN= -53
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 210 to avoid them
WARNING: aliasing errors must be expected set NGY to 210 to avoid them
WARNING: aliasing errors must be expected set NGZ to 216 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 1533501. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 17744. kBytes
fftplans : 257402. kBytes
grid : 549360. kBytes
one-center: 370. kBytes
wavefun : 678625. kBytes
INWAV: cpu time 0.0000: real time 0.0000
Broyden mixing: mesh for mixing (old mesh)
NGX =101 NGY =101 NGZ =107
(NGX =300 NGY =300 NGZ =320)
gives a total of ****** points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 961.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1064
Maximum index for augmentation-charges 346 (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 0.0787: real time 0.0787
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 5.3396: real time 5.3397
SETDIJ: cpu time 0.1427: real time 0.1427
EDDAV: cpu time 216.3550: real time 216.3635
--------------------------------------------
LOOP: cpu time 221.8384: real time 221.8470
eigenvalue-minimisations : 1448
total energy-change (2. order) : 0.1068833E+05 (-0.2729155E+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 = 231631.32703999
-Hartree energ DENC = -256148.31758978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3127.30406399
PAW double counting = 26047.42515864 -26184.09143052
entropy T*S EENTRO = -0.02683256
eigenvalues EBANDS = -3261.98839504
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 10688.33343485 eV
energy without entropy = 10688.36026741 energy(sigma->0) = 10688.34237904
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 285.6814: real time 285.6920
--------------------------------------------
LOOP: cpu time 285.6815: real time 285.6921
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.8785405E+04 (-0.8126715E+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 = 231631.32703999
-Hartree energ DENC = -256148.31758978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3127.30406399
PAW double counting = 26047.42515864 -26184.09143052
entropy T*S EENTRO = 0.03795647
eigenvalues EBANDS = -12047.45809892
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1902.92851999 eV
energy without entropy = 1902.89056352 energy(sigma->0) = 1902.91586784
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 270.9270: real time 270.9361
--------------------------------------------
LOOP: cpu time 270.9271: real time 270.9361
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.3620140E+04 (-0.3484879E+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 = 231631.32703999
-Hartree energ DENC = -256148.31758978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3127.30406399
PAW double counting = 26047.42515864 -26184.09143052
entropy T*S EENTRO = -0.08055470
eigenvalues EBANDS = -15667.48004960
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1717.21194185 eV
energy without entropy = -1717.13138715 energy(sigma->0) = -1717.18509029
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 252.7211: real time 252.7297
--------------------------------------------
LOOP: cpu time 252.7214: real time 252.7300
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.4794025E+03 (-0.4397504E+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 = 231631.32703999
-Hartree energ DENC = -256148.31758978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3127.30406399
PAW double counting = 26047.42515864 -26184.09143052
entropy T*S EENTRO = -0.09749469
eigenvalues EBANDS = -16146.86563679
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2196.61446904 eV
energy without entropy = -2196.51697435 energy(sigma->0) = -2196.58197081
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 257.8015: real time 257.8096
CHARGE: cpu time 14.0937: real time 14.0940
MIXING: cpu time 0.2154: real time 0.2154
--------------------------------------------
LOOP: cpu time 272.1091: real time 272.1176
eigenvalue-minimisations : 1448
total energy-change (2. order) :-0.2464162E+02 (-0.2343493E+02)
number of electron 960.9998610 magnetization
augmentation part 23.6791734 magnetization
Broyden mixing:
rms(total) = 0.67737E+01 rms(broyden)= 0.67716E+01
rms(prec ) = 0.69531E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231631.32703999
-Hartree energ DENC = -256148.31758978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3127.30406399
PAW double counting = 26047.42515864 -26184.09143052
entropy T*S EENTRO = -0.29875187
eigenvalues EBANDS = -16171.30600073
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2221.25609016 eV
energy without entropy = -2220.95733829 energy(sigma->0) = -2221.15650620
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
POTLOK: cpu time 5.3492: real time 5.3494
SETDIJ: cpu time 0.1203: real time 0.1203
EDDAV: cpu time 249.2826: real time 249.2913
CHARGE: cpu time 13.1550: real time 13.1554
MIXING: cpu time 0.2427: real time 0.2427
--------------------------------------------
LOOP: cpu time 268.1499: real time 268.1590
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.1017160E+03 (-0.1059201E+02)
number of electron 960.9998655 magnetization
augmentation part 22.7049899 magnetization
Broyden mixing:
rms(total) = 0.40161E+01 rms(broyden)= 0.40157E+01
rms(prec ) = 0.41114E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9018
1.9018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231631.32703999
-Hartree energ DENC = -257493.58094617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3184.08396350
PAW double counting = 47177.98002133 -47330.79875678
entropy T*S EENTRO = -0.11614679
eigenvalues EBANDS = -14765.13671771
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2119.54012250 eV
energy without entropy = -2119.42397571 energy(sigma->0) = -2119.50140690
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
POTLOK: cpu time 5.1081: real time 5.1082
SETDIJ: cpu time 0.1246: real time 0.1246
EDDAV: cpu time 234.4396: real time 234.4477
CHARGE: cpu time 14.8044: real time 14.8048
MIXING: cpu time 0.2098: real time 0.2098
--------------------------------------------
LOOP: cpu time 254.6864: real time 254.6950
eigenvalue-minimisations : 1360
total energy-change (2. order) : 0.2375209E+02 (-0.1068042E+02)
number of electron 960.9998696 magnetization
augmentation part 21.8724464 magnetization
Broyden mixing:
rms(total) = 0.25912E+01 rms(broyden)= 0.25881E+01
rms(prec ) = 0.29080E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3284
2.1381 0.5187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231631.32703999
-Hartree energ DENC = -258771.57222887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3245.88994968
PAW double counting = 80438.72914601 -80603.24999423
entropy T*S EENTRO = -0.05620891
eigenvalues EBANDS = -13513.55715335
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2095.78802955 eV
energy without entropy = -2095.73182064 energy(sigma->0) = -2095.76929325
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
POTLOK: cpu time 6.5694: real time 6.5696
SETDIJ: cpu time 0.8444: real time 0.8444
EDDAV: cpu time 271.9678: real time 271.9775
CHARGE: cpu time 13.3448: real time 13.3452
MIXING: cpu time 0.2599: real time 0.2599
--------------------------------------------
LOOP: cpu time 292.9863: real time 292.9965
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.5859851E+01 (-0.4985795E+01)
number of electron 960.9998750 magnetization
augmentation part 21.9071014 magnetization
Broyden mixing:
rms(total) = 0.31843E+01 rms(broyden)= 0.31770E+01
rms(prec ) = 0.38601E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0373
2.2199 0.6676 0.2244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231631.32703999
-Hartree energ DENC = -259026.08335274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3255.76314197
PAW double counting = 88062.35558637 -88227.55188064
entropy T*S EENTRO = 0.04338219
eigenvalues EBANDS = -13274.20321780
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2101.64788054 eV
energy without entropy = -2101.69126273 energy(sigma->0) = -2101.66234127
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
POTLOK: cpu time 5.5524: real time 5.5526
SETDIJ: cpu time 0.1004: real time 0.1004
EDDAV: cpu time 265.9600: real time 265.9688
CHARGE: cpu time 13.5621: real time 13.5624
MIXING: cpu time 0.2125: real time 0.2125
--------------------------------------------
LOOP: cpu time 285.3874: real time 285.3968
eigenvalue-minimisations : 1504
total energy-change (2. order) : 0.1636465E+02 (-0.2221424E+01)
number of electron 960.9998692 magnetization
augmentation part 21.6075428 magnetization
Broyden mixing:
rms(total) = 0.18484E+01 rms(broyden)= 0.18407E+01
rms(prec ) = 0.21268E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8862
2.2671 0.7100 0.3911 0.1766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231631.32703999
-Hartree energ DENC = -259144.11059494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3258.89327440
PAW double counting = 91259.29909324 -91424.28629865
entropy T*S EENTRO = -0.10724836
eigenvalues EBANDS = -13142.99991445
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2085.28322865 eV
energy without entropy = -2085.17598029 energy(sigma->0) = -2085.24747920
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
POTLOK: cpu time 5.4113: real time 5.4115
SETDIJ: cpu time 0.1117: real time 0.1117
EDDAV: cpu time 260.9550: real time 260.9638
CHARGE: cpu time 13.1635: real time 13.1638
MIXING: cpu time 0.2854: real time 0.2854
--------------------------------------------
LOOP: cpu time 279.9270: real time 279.9363
eigenvalue-minimisations : 1480
total energy-change (2. order) : 0.2571921E+01 (-0.1008118E+01)
number of electron 960.9998731 magnetization
augmentation part 21.4244182 magnetization
Broyden mixing:
rms(total) = 0.12880E+01 rms(broyden)= 0.12825E+01
rms(prec ) = 0.14672E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9100
2.3193 1.2900 0.5346 0.2395 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231631.32703999
-Hartree energ DENC = -259201.55512830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3259.98003301
PAW double counting = 92919.92497343 -93084.46611338
entropy T*S EENTRO = 0.05032645
eigenvalues EBANDS = -13084.67385890
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2082.71130758 eV
energy without entropy = -2082.76163403 energy(sigma->0) = -2082.72808307
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
POTLOK: cpu time 4.8699: real time 4.8700
SETDIJ: cpu time 0.1213: real time 0.1213
EDDAV: cpu time 270.3787: real time 270.3892
CHARGE: cpu time 13.1148: real time 13.1151
MIXING: cpu time 0.2795: real time 0.2795
--------------------------------------------
LOOP: cpu time 288.7643: real time 288.7752
eigenvalue-minimisations : 1528
total energy-change (2. order) :-0.1063116E+01 (-0.1360900E+01)
number of electron 960.9998707 magnetization
augmentation part 21.4613783 magnetization
Broyden mixing:
rms(total) = 0.16082E+01 rms(broyden)= 0.16039E+01
rms(prec ) = 0.19078E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8718
2.3606 1.7172 0.5013 0.2999 0.1983 0.1533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231631.32703999
-Hartree energ DENC = -259230.06271808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3260.43234130
PAW double counting = 95403.26825394 -95566.22035665
entropy T*S EENTRO = -0.01082168
eigenvalues EBANDS = -13059.20958213
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2083.77442319 eV
energy without entropy = -2083.76360151 energy(sigma->0) = -2083.77081596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
POTLOK: cpu time 5.1540: real time 5.1541
SETDIJ: cpu time 0.1102: real time 0.1102
EDDAV: cpu time 262.4307: real time 262.4395
CHARGE: cpu time 13.3903: real time 13.3906
MIXING: cpu time 0.3231: real time 0.3231
--------------------------------------------
LOOP: cpu time 281.4082: real time 281.4176
eigenvalue-minimisations : 1504
total energy-change (2. order) : 0.2226012E+01 (-0.1209486E+01)
number of electron 960.9998712 magnetization
augmentation part 21.4746829 magnetization
Broyden mixing:
rms(total) = 0.10632E+01 rms(broyden)= 0.10584E+01
rms(prec ) = 0.12078E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7889
2.3703 1.7438 0.5254 0.3755 0.2143 0.1628 0.1301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231631.32703999
-Hartree energ DENC = -259240.53248004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3260.46960494
PAW double counting = 96853.74702883 -97015.54791461
entropy T*S EENTRO = 0.07843449
eigenvalues EBANDS = -13047.79154500
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2081.54841128 eV
energy without entropy = -2081.62684578 energy(sigma->0) = -2081.57455611
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
POTLOK: cpu time 5.2159: real time 5.2174
SETDIJ: cpu time 0.0928: real time 0.0928
EDDAV: cpu time 253.4746: real time 253.4830
CHARGE: cpu time 13.6239: real time 13.6244
MIXING: cpu time 0.3248: real time 0.3248
--------------------------------------------
LOOP: cpu time 272.7321: real time 272.7424
eigenvalue-minimisations : 1448
total energy-change (2. order) : 0.8759069E+00 (-0.1690194E+00)
number of electron 960.9998720 magnetization
augmentation part 21.4133027 magnetization
Broyden mixing:
rms(total) = 0.48329E+00 rms(broyden)= 0.48117E+00
rms(prec ) = 0.54250E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7833
2.3304 1.8989 0.6442 0.6442 0.2513 0.1786 0.1596 0.1596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231631.32703999
-Hartree energ DENC = -259254.39889208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3260.52209005
PAW double counting = 97096.71879517 -97258.30006991
entropy T*S EENTRO = 0.06454708
eigenvalues EBANDS = -13033.30743482
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.67250440 eV
energy without entropy = -2080.73705148 energy(sigma->0) = -2080.69402009
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
POTLOK: cpu time 5.1941: real time 5.1947
SETDIJ: cpu time 0.1166: real time 0.1166
EDDAV: cpu time 254.5945: real time 254.6033
CHARGE: cpu time 14.8864: real time 14.8868
MIXING: cpu time 0.3165: real time 0.3165
--------------------------------------------
LOOP: cpu time 275.1081: real time 275.1179
eigenvalue-minimisations : 1448
total energy-change (2. order) :-0.2335687E+00 (-0.1698868E+00)
number of electron 960.9998706 magnetization
augmentation part 21.4673854 magnetization
Broyden mixing:
rms(total) = 0.76832E+00 rms(broyden)= 0.76712E+00
rms(prec ) = 0.89469E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7411
2.3005 1.9023 0.9634 0.5653 0.2842 0.1927 0.1927 0.1460 0.1224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231631.32703999
-Hartree energ DENC = -259265.58318818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3260.52302978
PAW double counting = 97335.37477996 -97496.50853575
entropy T*S EENTRO = 0.07892576
eigenvalues EBANDS = -13022.81954476
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.90607308 eV
energy without entropy = -2080.98499884 energy(sigma->0) = -2080.93238167
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
POTLOK: cpu time 5.2381: real time 5.2393
SETDIJ: cpu time 0.1201: real time 0.1201
EDDAV: cpu time 249.3668: real time 249.3754
CHARGE: cpu time 16.9808: real time 16.9813
MIXING: cpu time 0.3205: real time 0.3205
--------------------------------------------
LOOP: cpu time 272.0263: real time 272.0366
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.4070070E+00 (-0.1077723E+00)
number of electron 960.9998719 magnetization
augmentation part 21.3987988 magnetization
Broyden mixing:
rms(total) = 0.41863E+00 rms(broyden)= 0.41738E+00
rms(prec ) = 0.47354E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7363
2.1483 2.1483 0.8726 0.8726 0.4509 0.2187 0.2187 0.1653 0.1454 0.1227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231631.32703999
-Hartree energ DENC = -259283.72712198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3260.71131193
PAW double counting = 97369.76612518 -97530.77327512
entropy T*S EENTRO = 0.11467795
eigenvalues EBANDS = -13004.61924412
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.49906604 eV
energy without entropy = -2080.61374399 energy(sigma->0) = -2080.53729203
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
POTLOK: cpu time 5.0265: real time 5.0267
SETDIJ: cpu time 0.1194: real time 0.1194
EDDAV: cpu time 257.7770: real time 257.7873
CHARGE: cpu time 17.6423: real time 17.6428
MIXING: cpu time 0.3436: real time 0.3436
--------------------------------------------
LOOP: cpu time 280.9088: real time 280.9198
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.2582742E+00 (-0.2685412E+00)
number of electron 960.9998711 magnetization
augmentation part 21.4623663 magnetization
Broyden mixing:
rms(total) = 0.64048E+00 rms(broyden)= 0.63972E+00
rms(prec ) = 0.71853E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7270
2.1172 2.1172 1.3010 0.8456 0.5638 0.2523 0.1921 0.1921 0.1604 0.1438
0.1111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231631.32703999
-Hartree energ DENC = -259292.62859566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3260.87226085
PAW double counting = 97399.70679093 -97560.55506834
entropy T*S EENTRO = 0.09115979
eigenvalues EBANDS = -12996.27234790
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.75734021 eV
energy without entropy = -2080.84850000 energy(sigma->0) = -2080.78772681
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
POTLOK: cpu time 5.0174: real time 5.0176
SETDIJ: cpu time 0.1213: real time 0.1213
EDDAV: cpu time 240.9293: real time 240.9398
CHARGE: cpu time 15.2794: real time 15.2798
MIXING: cpu time 0.3305: real time 0.3305
--------------------------------------------
LOOP: cpu time 261.6779: real time 261.6890
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.3210301E+00 (-0.2775102E-01)
number of electron 960.9998715 magnetization
augmentation part 21.4410278 magnetization
Broyden mixing:
rms(total) = 0.37752E+00 rms(broyden)= 0.37703E+00
rms(prec ) = 0.42813E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7201
2.0999 2.0999 1.7487 0.6907 0.6907 0.3072 0.2012 0.1953 0.1953 0.1548
0.1410 0.1170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231631.32703999
-Hartree energ DENC = -259319.23024903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3261.29237403
PAW double counting = 97375.24418514 -97536.02721279
entropy T*S EENTRO = 0.04605367
eigenvalues EBANDS = -12969.78992123
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.43631009 eV
energy without entropy = -2080.48236376 energy(sigma->0) = -2080.45166131
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
POTLOK: cpu time 5.0562: real time 5.0564
SETDIJ: cpu time 0.0944: real time 0.0944
EDDAV: cpu time 244.9413: real time 244.9518
CHARGE: cpu time 12.9602: real time 12.9605
MIXING: cpu time 0.3933: real time 0.3933
--------------------------------------------
LOOP: cpu time 263.4455: real time 263.4565
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.1081217E-01 (-0.9780903E-01)
number of electron 960.9998719 magnetization
augmentation part 21.3917299 magnetization
Broyden mixing:
rms(total) = 0.36040E+00 rms(broyden)= 0.35976E+00
rms(prec ) = 0.40826E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6979
2.1800 2.1800 1.4111 1.0685 0.5056 0.5056 0.2482 0.1990 0.1990 0.1592
0.1592 0.1366 0.1205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231631.32703999
-Hartree energ DENC = -259340.56635435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3261.61772014
PAW double counting = 97367.58494896 -97528.31887563
entropy T*S EENTRO = 0.11957339
eigenvalues EBANDS = -12948.89097054
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.42549791 eV
energy without entropy = -2080.54507130 energy(sigma->0) = -2080.46535571
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
POTLOK: cpu time 5.2127: real time 5.2137
SETDIJ: cpu time 0.0998: real time 0.0998
EDDAV: cpu time 248.0137: real time 248.0221
CHARGE: cpu time 12.6576: real time 12.6578
MIXING: cpu time 0.3713: real time 0.3713
--------------------------------------------
LOOP: cpu time 266.3551: real time 266.3648
eigenvalue-minimisations : 1424
total energy-change (2. order) : 0.7906909E-02 (-0.7999181E-01)
number of electron 960.9998715 magnetization
augmentation part 21.4351569 magnetization
Broyden mixing:
rms(total) = 0.33025E+00 rms(broyden)= 0.32976E+00
rms(prec ) = 0.37331E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6969
2.2572 2.2572 1.6053 0.9650 0.6504 0.6504 0.2638 0.2054 0.2054 0.1666
0.1558 0.1367 0.1189 0.1189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231631.32703999
-Hartree energ DENC = -259347.43373854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3261.74641870
PAW double counting = 97366.82414020 -97527.51719120
entropy T*S EENTRO = 0.04342715
eigenvalues EBANDS = -12942.10910743
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.41759100 eV
energy without entropy = -2080.46101815 energy(sigma->0) = -2080.43206672
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
POTLOK: cpu time 8.2498: real time 8.2508
SETDIJ: cpu time 0.0955: real time 0.0955
EDDAV: cpu time 241.4343: real time 241.4436
CHARGE: cpu time 12.5771: real time 12.5774
MIXING: cpu time 0.4175: real time 0.4175
--------------------------------------------
LOOP: cpu time 262.7741: real time 262.7848
eigenvalue-minimisations : 1336
total energy-change (2. order) : 0.4556948E-01 (-0.1609764E-01)
number of electron 960.9998717 magnetization
augmentation part 21.4122161 magnetization
Broyden mixing:
rms(total) = 0.87552E-01 rms(broyden)= 0.86912E-01
rms(prec ) = 0.10568E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6796
2.2788 2.2788 1.4070 1.2344 0.6638 0.6638 0.3479 0.2321 0.1970 0.1970
0.1516 0.1516 0.1326 0.1326 0.1245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231631.32703999
-Hartree energ DENC = -259368.50777444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3262.06462991
PAW double counting = 97360.41055167 -97521.05511490
entropy T*S EENTRO = 0.05375517
eigenvalues EBANDS = -12921.36652905
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.37202153 eV
energy without entropy = -2080.42577669 energy(sigma->0) = -2080.38993992
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
POTLOK: cpu time 6.7919: real time 6.7921
SETDIJ: cpu time 0.1313: real time 0.1313
EDDAV: cpu time 238.9078: real time 238.9188
CHARGE: cpu time 12.7668: real time 12.7671
MIXING: cpu time 0.3946: real time 0.3946
--------------------------------------------
LOOP: cpu time 258.9923: real time 259.0039
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.1197150E-01 (-0.4696711E-02)
number of electron 960.9998716 magnetization
augmentation part 21.4198738 magnetization
Broyden mixing:
rms(total) = 0.16088E+00 rms(broyden)= 0.16072E+00
rms(prec ) = 0.18354E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7171
2.4145 2.4145 1.6395 1.1093 1.1093 0.6345 0.6345 0.2506 0.2032 0.2032
0.1766 0.1564 0.1564 0.1327 0.1194 0.1194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231631.32703999
-Hartree energ DENC = -259377.94689661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3262.20747950
PAW double counting = 97352.92574619 -97513.55370621
entropy T*S EENTRO = 0.04367596
eigenvalues EBANDS = -12912.08875197
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.38399302 eV
energy without entropy = -2080.42766899 energy(sigma->0) = -2080.39855168
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
POTLOK: cpu time 5.9325: real time 5.9327
SETDIJ: cpu time 0.0893: real time 0.0893
EDDAV: cpu time 242.2572: real time 242.2669
CHARGE: cpu time 13.1111: real time 13.1115
MIXING: cpu time 0.4843: real time 0.4843
--------------------------------------------
LOOP: cpu time 261.8743: real time 261.8846
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.1796033E-01 (-0.1496400E-01)
number of electron 960.9998718 magnetization
augmentation part 21.3967918 magnetization
Broyden mixing:
rms(total) = 0.14790E+00 rms(broyden)= 0.14764E+00
rms(prec ) = 0.16949E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7034
2.4649 2.4649 1.4958 1.4958 1.0329 0.6489 0.6489 0.2511 0.2122 0.1978
0.1978 0.1655 0.1655 0.1420 0.1350 0.1194 0.1194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231631.32703999
-Hartree energ DENC = -259410.62589913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3262.68277142
PAW double counting = 97307.49988617 -97468.09597534
entropy T*S EENTRO = 0.07050170
eigenvalues EBANDS = -12879.96169829
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.40195335 eV
energy without entropy = -2080.47245505 energy(sigma->0) = -2080.42545392
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
POTLOK: cpu time 5.2978: real time 5.2991
SETDIJ: cpu time 0.1158: real time 0.1158
EDDAV: cpu time 239.7166: real time 239.7249
CHARGE: cpu time 12.8496: real time 12.8500
MIXING: cpu time 0.4886: real time 0.4886
--------------------------------------------
LOOP: cpu time 258.4685: real time 258.4784
eigenvalue-minimisations : 1336
total energy-change (2. order) :-0.1449160E-03 (-0.2188021E-02)
number of electron 960.9998717 magnetization
augmentation part 21.3986497 magnetization
Broyden mixing:
rms(total) = 0.71974E-01 rms(broyden)= 0.71832E-01
rms(prec ) = 0.84893E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7426
2.6679 2.6679 1.7667 1.2938 1.2938 0.7112 0.7112 0.5706 0.2509 0.1998
0.1998 0.1946 0.1613 0.1613 0.1465 0.1192 0.1192 0.1316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231631.32703999
-Hartree energ DENC = -259422.36115576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3262.84650960
PAW double counting = 97289.21504448 -97449.80135675
entropy T*S EENTRO = 0.06129051
eigenvalues EBANDS = -12868.39089046
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.40209827 eV
energy without entropy = -2080.46338878 energy(sigma->0) = -2080.42252844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
POTLOK: cpu time 5.7245: real time 5.7247
SETDIJ: cpu time 0.1209: real time 0.1209
EDDAV: cpu time 234.7443: real time 234.7536
CHARGE: cpu time 17.2111: real time 17.2115
MIXING: cpu time 0.5292: real time 0.5292
--------------------------------------------
LOOP: cpu time 258.3299: real time 258.3398
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.4200281E-01 (-0.1996245E-02)
number of electron 960.9998718 magnetization
augmentation part 21.3881493 magnetization
Broyden mixing:
rms(total) = 0.17055E+00 rms(broyden)= 0.17049E+00
rms(prec ) = 0.19297E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7391
2.7652 2.7652 1.7053 1.4017 1.4017 0.7693 0.7693 0.6054 0.2506 0.2024
0.2024 0.2017 0.1756 0.1562 0.1562 0.1440 0.1332 0.1189 0.1189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231631.32703999
-Hartree energ DENC = -259451.73895561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.21052264
PAW double counting = 97238.19599506 -97398.75959152
entropy T*S EENTRO = 0.07675207
eigenvalues EBANDS = -12839.45728384
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.44410108 eV
energy without entropy = -2080.52085315 energy(sigma->0) = -2080.46968510
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
POTLOK: cpu time 5.1976: real time 5.1983
SETDIJ: cpu time 0.1115: real time 0.1115
EDDAV: cpu time 229.9834: real time 229.9915
CHARGE: cpu time 17.2040: real time 17.2045
MIXING: cpu time 0.5008: real time 0.5008
--------------------------------------------
LOOP: cpu time 252.9974: real time 253.0067
eigenvalue-minimisations : 1320
total energy-change (2. order) :-0.5318812E-02 (-0.1028476E-02)
number of electron 960.9998718 magnetization
augmentation part 21.3920086 magnetization
Broyden mixing:
rms(total) = 0.83661E-01 rms(broyden)= 0.83594E-01
rms(prec ) = 0.95821E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7495
2.8544 2.8544 1.6248 1.6248 1.4219 0.8068 0.8068 0.5719 0.5719 0.2527
0.2036 0.2036 0.1922 0.1690 0.1589 0.1589 0.1441 0.1318 0.1190 0.1190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231631.32703999
-Hartree energ DENC = -259464.43716400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.35348702
PAW double counting = 97216.87897783 -97377.43374346
entropy T*S EENTRO = 0.06275344
eigenvalues EBANDS = -12826.90219084
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.44941989 eV
energy without entropy = -2080.51217332 energy(sigma->0) = -2080.47033770
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
POTLOK: cpu time 4.9669: real time 4.9671
SETDIJ: cpu time 0.1201: real time 0.1201
EDDAV: cpu time 230.8604: real time 230.8713
CHARGE: cpu time 22.3217: real time 22.3223
MIXING: cpu time 0.6140: real time 0.6140
--------------------------------------------
LOOP: cpu time 258.8832: real time 258.8947
eigenvalue-minimisations : 1336
total energy-change (2. order) :-0.2145204E-01 (-0.1100523E-02)
number of electron 960.9998718 magnetization
augmentation part 21.3934789 magnetization
Broyden mixing:
rms(total) = 0.56076E-01 rms(broyden)= 0.55979E-01
rms(prec ) = 0.64331E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7933
3.6873 2.6003 1.9674 1.9674 1.1084 1.1084 0.8676 0.6623 0.6623 0.2524
0.2033 0.2033 0.1916 0.1916 0.1190 0.1190 0.1598 0.1598 0.1318 0.1502
0.1450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231631.32703999
-Hartree energ DENC = -259477.55923497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.46999548
PAW double counting = 97203.21517603 -97363.76007667
entropy T*S EENTRO = 0.05599586
eigenvalues EBANDS = -12813.92118777
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.47087192 eV
energy without entropy = -2080.52686779 energy(sigma->0) = -2080.48953721
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
POTLOK: cpu time 5.0708: real time 5.0711
SETDIJ: cpu time 0.1058: real time 0.1058
EDDAV: cpu time 226.5395: real time 226.5475
CHARGE: cpu time 20.8781: real time 20.8787
MIXING: cpu time 0.6190: real time 0.6190
--------------------------------------------
LOOP: cpu time 253.2132: real time 253.2220
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.2315680E-01 (-0.6873102E-03)
number of electron 960.9998717 magnetization
augmentation part 21.3941509 magnetization
Broyden mixing:
rms(total) = 0.16993E-01 rms(broyden)= 0.16821E-01
rms(prec ) = 0.20830E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7940
3.9963 2.5603 2.0215 2.0215 1.1116 1.1116 0.9067 0.6537 0.6537 0.4098
0.2517 0.2029 0.2029 0.1971 0.1853 0.1190 0.1190 0.1587 0.1587 0.1317
0.1442 0.1506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231631.32703999
-Hartree energ DENC = -259495.06025652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.61974497
PAW double counting = 97187.29688120 -97347.82995750
entropy T*S EENTRO = 0.05193898
eigenvalues EBANDS = -12796.60083997
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.49402872 eV
energy without entropy = -2080.54596770 energy(sigma->0) = -2080.51134172
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
POTLOK: cpu time 5.3518: real time 5.3520
SETDIJ: cpu time 0.1201: real time 0.1201
EDDAV: cpu time 237.2376: real time 237.2455
CHARGE: cpu time 22.8220: real time 22.8227
MIXING: cpu time 0.6893: real time 0.6893
--------------------------------------------
LOOP: cpu time 266.2210: real time 266.2297
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.8966989E-02 (-0.2008222E-03)
number of electron 960.9998717 magnetization
augmentation part 21.3922745 magnetization
Broyden mixing:
rms(total) = 0.27910E-01 rms(broyden)= 0.27854E-01
rms(prec ) = 0.32200E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8512
4.8526 2.5430 2.1849 2.1849 1.3096 1.3096 0.8478 0.8478 0.6537 0.6537
0.2519 0.2031 0.2031 0.1958 0.1910 0.1190 0.1190 0.1594 0.1594 0.1658
0.1316 0.1454 0.1454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231631.32703999
-Hartree energ DENC = -259500.49486200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.65896008
PAW double counting = 97183.69110993 -97344.22376337
entropy T*S EENTRO = 0.05316392
eigenvalues EBANDS = -12791.21606438
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.50299571 eV
energy without entropy = -2080.55615963 energy(sigma->0) = -2080.52071702
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
POTLOK: cpu time 5.1819: real time 5.1822
SETDIJ: cpu time 0.1222: real time 0.1222
EDDAV: cpu time 232.4956: real time 232.5033
CHARGE: cpu time 13.3831: real time 13.3834
MIXING: cpu time 0.8035: real time 0.8035
--------------------------------------------
LOOP: cpu time 251.9863: real time 251.9946
eigenvalue-minimisations : 1328
total energy-change (2. order) :-0.1464203E-01 (-0.2459453E-03)
number of electron 960.9998717 magnetization
augmentation part 21.3932308 magnetization
Broyden mixing:
rms(total) = 0.14139E-01 rms(broyden)= 0.14075E-01
rms(prec ) = 0.16493E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8485
5.2042 2.5254 2.1881 2.1881 1.3545 1.3545 0.8600 0.8600 0.6553 0.6553
0.3286 0.2526 0.2039 0.2039 0.1941 0.1941 0.1190 0.1190 0.1317 0.1596
0.1596 0.1602 0.1433 0.1480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231631.32703999
-Hartree energ DENC = -259510.32663199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.71383875
PAW double counting = 97175.89014825 -97336.42603774
entropy T*S EENTRO = 0.04974629
eigenvalues EBANDS = -12781.44716142
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.51763774 eV
energy without entropy = -2080.56738403 energy(sigma->0) = -2080.53421984
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
POTLOK: cpu time 5.2607: real time 5.2609
SETDIJ: cpu time 0.1189: real time 0.1189
EDDAV: cpu time 240.4330: real time 240.4425
CHARGE: cpu time 18.3179: real time 18.3184
MIXING: cpu time 0.6972: real time 0.6972
--------------------------------------------
LOOP: cpu time 264.8277: real time 264.8378
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.4570786E-02 (-0.9313325E-04)
number of electron 960.9998717 magnetization
augmentation part 21.3921432 magnetization
Broyden mixing:
rms(total) = 0.11736E-01 rms(broyden)= 0.11694E-01
rms(prec ) = 0.13844E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8975
6.2136 2.5997 2.0486 1.9270 1.9270 1.0808 1.0808 1.0948 0.7258 0.7258
0.6498 0.2521 0.2035 0.2035 0.1995 0.1846 0.1846 0.1190 0.1190 0.1601
0.1601 0.1317 0.1542 0.1477 0.1438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231631.32703999
-Hartree energ DENC = -259512.76463058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.72552619
PAW double counting = 97173.70191426 -97334.23942424
entropy T*S EENTRO = 0.05040994
eigenvalues EBANDS = -12779.02446420
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.52220853 eV
energy without entropy = -2080.57261846 energy(sigma->0) = -2080.53901184
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
POTLOK: cpu time 4.8775: real time 4.8776
SETDIJ: cpu time 0.1129: real time 0.1129
EDDAV: cpu time 228.4051: real time 228.4151
CHARGE: cpu time 18.9504: real time 18.9508
MIXING: cpu time 0.7209: real time 0.7209
--------------------------------------------
LOOP: cpu time 253.0667: real time 253.0774
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.1048228E-01 (-0.1490137E-03)
number of electron 960.9998717 magnetization
augmentation part 21.3931662 magnetization
Broyden mixing:
rms(total) = 0.21971E-01 rms(broyden)= 0.21949E-01
rms(prec ) = 0.25019E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8954
6.5352 2.5830 2.2304 2.0081 2.0081 1.1749 1.1749 0.8479 0.8479 0.6646
0.6646 0.2520 0.2048 0.2048 0.2083 0.1912 0.1912 0.1190 0.1190 0.1317
0.1596 0.1596 0.1569 0.1569 0.1436 0.1436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231631.32703999
-Hartree energ DENC = -259517.02109116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.73254859
PAW double counting = 97168.24008383 -97328.78129038
entropy T*S EENTRO = 0.04809310
eigenvalues EBANDS = -12774.77949491
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.53269080 eV
energy without entropy = -2080.58078391 energy(sigma->0) = -2080.54872184
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
POTLOK: cpu time 5.0528: real time 5.0542
SETDIJ: cpu time 0.0765: real time 0.0765
EDDAV: cpu time 204.5129: real time 204.5206
CHARGE: cpu time 13.0611: real time 13.0614
MIXING: cpu time 0.8239: real time 0.8239
--------------------------------------------
LOOP: cpu time 223.5271: real time 223.5365
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.2755388E-02 (-0.6523647E-04)
number of electron 960.9998717 magnetization
augmentation part 21.3918304 magnetization
Broyden mixing:
rms(total) = 0.54961E-02 rms(broyden)= 0.54513E-02
rms(prec ) = 0.67569E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9251
6.9536 2.7750 2.2135 2.1148 2.1148 1.2389 1.2389 0.8775 0.8775 0.7257
0.6635 0.6635 0.2521 0.2034 0.2034 0.2017 0.1900 0.1900 0.1190 0.1190
0.1594 0.1594 0.1605 0.1317 0.1467 0.1436 0.1394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231631.32703999
-Hartree energ DENC = -259518.04675281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.73217008
PAW double counting = 97168.19941590 -97328.74095757
entropy T*S EENTRO = 0.04965995
eigenvalues EBANDS = -12773.75744187
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.53544619 eV
energy without entropy = -2080.58510614 energy(sigma->0) = -2080.55199951
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
POTLOK: cpu time 7.5900: real time 7.5911
SETDIJ: cpu time 0.1063: real time 0.1063
EDDAV: cpu time 227.6875: real time 227.6957
CHARGE: cpu time 13.1679: real time 13.1682
MIXING: cpu time 0.8035: real time 0.8035
--------------------------------------------
LOOP: cpu time 249.3551: real time 249.3648
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.8329082E-02 (-0.5758519E-04)
number of electron 960.9998717 magnetization
augmentation part 21.3921719 magnetization
Broyden mixing:
rms(total) = 0.10650E-01 rms(broyden)= 0.10634E-01
rms(prec ) = 0.12014E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9420
7.3958 3.0813 2.1927 2.1835 2.1835 1.3192 1.3192 0.9513 0.9513 0.7445
0.6787 0.6787 0.2521 0.2044 0.2044 0.2086 0.1904 0.1904 0.1190 0.1190
0.1702 0.1595 0.1595 0.1609 0.1316 0.1478 0.1431 0.1366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231631.32703999
-Hartree energ DENC = -259518.88905187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.70417913
PAW double counting = 97173.35442268 -97333.89469560
entropy T*S EENTRO = 0.04893340
eigenvalues EBANDS = -12772.89602312
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.54377527 eV
energy without entropy = -2080.59270867 energy(sigma->0) = -2080.56008641
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
POTLOK: cpu time 5.3067: real time 5.3069
SETDIJ: cpu time 0.1128: real time 0.1128
EDDAV: cpu time 207.0990: real time 207.1072
CHARGE: cpu time 13.3967: real time 13.3969
MIXING: cpu time 0.9219: real time 0.9219
--------------------------------------------
LOOP: cpu time 226.8371: real time 226.8458
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.4209117E-02 (-0.2487402E-04)
number of electron 960.9998717 magnetization
augmentation part 21.3914588 magnetization
Broyden mixing:
rms(total) = 0.46489E-02 rms(broyden)= 0.46238E-02
rms(prec ) = 0.53468E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9525
7.6283 3.3321 2.3414 1.9842 1.8720 1.8720 1.1669 1.1669 0.8431 0.8431
0.6492 0.6492 0.5852 0.2521 0.2036 0.2036 0.2031 0.1914 0.1914 0.1190
0.1190 0.1703 0.1592 0.1592 0.1574 0.1317 0.1472 0.1432 0.1368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231631.32703999
-Hartree energ DENC = -259519.37215382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.68840770
PAW double counting = 97176.52851232 -97337.06777539
entropy T*S EENTRO = 0.04982521
eigenvalues EBANDS = -12772.40326054
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.54798439 eV
energy without entropy = -2080.59780960 energy(sigma->0) = -2080.56459280
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
POTLOK: cpu time 5.0358: real time 5.0360
SETDIJ: cpu time 0.0991: real time 0.0991
EDDAV: cpu time 206.2852: real time 206.2936
CHARGE: cpu time 12.8093: real time 12.8096
MIXING: cpu time 0.9342: real time 0.9342
--------------------------------------------
LOOP: cpu time 225.1636: real time 225.1725
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.2482505E-02 (-0.2328921E-04)
number of electron 960.9998717 magnetization
augmentation part 21.3932095 magnetization
Broyden mixing:
rms(total) = 0.21267E-01 rms(broyden)= 0.21257E-01
rms(prec ) = 0.23902E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9473
7.7824 3.3287 2.4060 2.0542 2.0542 1.8148 1.1548 1.1548 0.8973 0.8973
0.6927 0.6927 0.6515 0.2521 0.2036 0.2036 0.2059 0.1915 0.1915 0.1190
0.1190 0.1758 0.1598 0.1598 0.1570 0.1480 0.1430 0.1430 0.1317 0.1324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231631.32703999
-Hartree energ DENC = -259519.37379389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.67943394
PAW double counting = 97176.65367086 -97337.19286020
entropy T*S EENTRO = 0.04721222
eigenvalues EBANDS = -12772.39258995
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.55046690 eV
energy without entropy = -2080.59767911 energy(sigma->0) = -2080.56620430
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
POTLOK: cpu time 5.0653: real time 5.0681
SETDIJ: cpu time 0.1163: real time 0.1163
EDDAV: cpu time 201.5097: real time 201.5169
CHARGE: cpu time 13.4507: real time 13.4518
MIXING: cpu time 1.0568: real time 1.0568
--------------------------------------------
LOOP: cpu time 221.1989: real time 221.2099
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.1253931E-02 (-0.9809293E-05)
number of electron 960.9998717 magnetization
augmentation part 21.3919361 magnetization
Broyden mixing:
rms(total) = 0.42246E-02 rms(broyden)= 0.42077E-02
rms(prec ) = 0.47932E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9606
7.9965 3.6702 2.3709 2.1302 2.1302 1.9978 1.2055 1.2055 0.8991 0.8991
0.6943 0.6943 0.6286 0.4107 0.2522 0.2029 0.2029 0.2020 0.2020 0.1868
0.1190 0.1190 0.1747 0.1596 0.1596 0.1588 0.1316 0.1505 0.1466 0.1426
0.1358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231631.32703999
-Hartree energ DENC = -259519.52029791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.67763242
PAW double counting = 97176.29845333 -97336.83734096
entropy T*S EENTRO = 0.04895813
eigenvalues EBANDS = -12772.24758596
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.55172083 eV
energy without entropy = -2080.60067896 energy(sigma->0) = -2080.56804020
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
POTLOK: cpu time 5.2221: real time 5.2223
SETDIJ: cpu time 0.1155: real time 0.1155
EDDAV: cpu time 213.0332: real time 213.0409
CHARGE: cpu time 13.5010: real time 13.5013
MIXING: cpu time 1.1230: real time 1.1230
--------------------------------------------
LOOP: cpu time 232.9947: real time 233.0030
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.1445626E-02 (-0.7891023E-05)
number of electron 960.9998717 magnetization
augmentation part 21.3927132 magnetization
Broyden mixing:
rms(total) = 0.14506E-01 rms(broyden)= 0.14503E-01
rms(prec ) = 0.16297E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0011
8.5046 4.3300 2.3323 2.3323 2.2221 1.9296 1.2165 1.2165 1.1637 0.8746
0.8746 0.6899 0.6899 0.6484 0.2521 0.2037 0.2037 0.2060 0.1933 0.1933
0.1190 0.1190 0.1805 0.1598 0.1598 0.1673 0.1573 0.1477 0.1437 0.1316
0.1374 0.1343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231631.32703999
-Hartree energ DENC = -259519.48019559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.67086233
PAW double counting = 97175.76112606 -97336.30026339
entropy T*S EENTRO = 0.04783651
eigenvalues EBANDS = -12772.28099249
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.55316645 eV
energy without entropy = -2080.60100296 energy(sigma->0) = -2080.56911196
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
POTLOK: cpu time 5.3921: real time 5.3923
SETDIJ: cpu time 0.1086: real time 0.1086
EDDAV: cpu time 202.3025: real time 202.3094
CHARGE: cpu time 12.9128: real time 12.9132
MIXING: cpu time 1.1301: real time 1.1302
--------------------------------------------
LOOP: cpu time 221.8462: real time 221.8536
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.1446632E-02 (-0.1573272E-04)
number of electron 960.9998717 magnetization
augmentation part 21.3910569 magnetization
Broyden mixing:
rms(total) = 0.87202E-02 rms(broyden)= 0.87030E-02
rms(prec ) = 0.97923E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9900
8.6108 4.4990 2.3469 2.3469 2.2100 2.0032 1.2705 1.2705 0.9616 0.9616
0.7886 0.7598 0.6761 0.6761 0.2856 0.2522 0.2032 0.2032 0.2020 0.2020
0.1854 0.1854 0.1190 0.1190 0.1596 0.1596 0.1624 0.1591 0.1471 0.1436
0.1383 0.1314 0.1317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231631.32703999
-Hartree energ DENC = -259519.57232799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.66568403
PAW double counting = 97174.73831521 -97335.27754870
entropy T*S EENTRO = 0.05028989
eigenvalues EBANDS = -12772.18748563
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.55461309 eV
energy without entropy = -2080.60490297 energy(sigma->0) = -2080.57137638
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
POTLOK: cpu time 5.0828: real time 5.0830
SETDIJ: cpu time 0.2957: real time 0.2957
EDDAV: cpu time 163.0078: real time 163.0142
CHARGE: cpu time 13.3378: real time 13.3381
MIXING: cpu time 1.9910: real time 1.9910
--------------------------------------------
LOOP: cpu time 183.7150: real time 183.7219
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.2432947E-03 (-0.2913261E-05)
number of electron 960.9998717 magnetization
augmentation part 21.3916157 magnetization
Broyden mixing:
rms(total) = 0.15598E-02 rms(broyden)= 0.15535E-02
rms(prec ) = 0.17853E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0191
8.8959 4.9560 2.4941 2.4941 2.1229 1.7511 1.7511 1.1075 1.1075 1.1416
0.8317 0.8317 0.6730 0.6730 0.6489 0.2521 0.2034 0.2034 0.1190 0.1190
0.2054 0.1938 0.1938 0.1874 0.1703 0.1595 0.1595 0.1592 0.1536 0.1472
0.1436 0.1373 0.1317 0.1307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231631.32703999
-Hartree energ DENC = -259519.52075543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.66429673
PAW double counting = 97174.49140301 -97335.03068026
entropy T*S EENTRO = 0.04940101
eigenvalues EBANDS = -12772.23698155
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.55485638 eV
energy without entropy = -2080.60425740 energy(sigma->0) = -2080.57132339
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
POTLOK: cpu time 10.7157: real time 10.7160
SETDIJ: cpu time 0.0917: real time 0.0917
EDDAV: cpu time 169.9460: real time 169.9522
CHARGE: cpu time 13.3124: real time 13.3127
MIXING: cpu time 1.2701: real time 1.2702
--------------------------------------------
LOOP: cpu time 195.3359: real time 195.3428
eigenvalue-minimisations : 868
total energy-change (2. order) :-0.5580668E-03 (-0.1278683E-05)
number of electron 960.9998717 magnetization
augmentation part 21.3917416 magnetization
Broyden mixing:
rms(total) = 0.11620E-02 rms(broyden)= 0.11583E-02
rms(prec ) = 0.13148E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0091
8.9772 5.0708 2.5329 2.5329 2.0951 1.8394 1.8394 1.1331 1.1331 1.0309
0.8484 0.8484 0.6778 0.6778 0.6580 0.2520 0.2497 0.2032 0.2032 0.2032
0.2032 0.1884 0.1884 0.1190 0.1190 0.1595 0.1595 0.1669 0.1596 0.1557
0.1470 0.1436 0.1377 0.1317 0.1312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231631.32703999
-Hartree energ DENC = -259519.45628627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.66358367
PAW double counting = 97173.90974247 -97334.44874547
entropy T*S EENTRO = 0.04917871
eigenvalues EBANDS = -12772.30134768
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.55541445 eV
energy without entropy = -2080.60459316 energy(sigma->0) = -2080.57180735
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
POTLOK: cpu time 5.1801: real time 5.1803
SETDIJ: cpu time 0.1124: real time 0.1124
EDDAV: cpu time 158.9446: real time 158.9501
CHARGE: cpu time 13.7137: real time 13.7140
MIXING: cpu time 1.2585: real time 1.2585
--------------------------------------------
LOOP: cpu time 179.2092: real time 179.2154
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1129152E-03 (-0.1545855E-06)
number of electron 960.9998717 magnetization
augmentation part 21.3916949 magnetization
Broyden mixing:
rms(total) = 0.57096E-03 rms(broyden)= 0.56844E-03
rms(prec ) = 0.67291E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0265
9.1363 5.2733 2.5656 2.5656 2.0480 2.0480 1.9393 1.1798 1.1798 1.0120
1.0120 0.8302 0.8302 0.6690 0.6690 0.6436 0.2521 0.2034 0.2034 0.2029
0.2029 0.1909 0.1909 0.1190 0.1190 0.1786 0.1595 0.1595 0.1678 0.1582
0.1517 0.1469 0.1438 0.1375 0.1317 0.1311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231631.32703999
-Hartree energ DENC = -259519.44479094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.66347203
PAW double counting = 97173.84538056 -97334.38429834
entropy T*S EENTRO = 0.04924766
eigenvalues EBANDS = -12772.31299845
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.55552736 eV
energy without entropy = -2080.60477502 energy(sigma->0) = -2080.57194325
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
POTLOK: cpu time 5.3214: real time 5.3215
SETDIJ: cpu time 0.1341: real time 0.1341
EDDAV: cpu time 166.6954: real time 166.7027
CHARGE: cpu time 13.6376: real time 13.6382
MIXING: cpu time 1.3332: real time 1.3332
--------------------------------------------
LOOP: cpu time 187.1216: real time 187.1297
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.2371383E-03 (-0.2605363E-06)
number of electron 960.9998717 magnetization
augmentation part 21.3915958 magnetization
Broyden mixing:
rms(total) = 0.12484E-02 rms(broyden)= 0.12474E-02
rms(prec ) = 0.14044E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0126
9.1792 5.3414 2.5742 2.5742 2.1249 2.1249 1.8159 1.1655 1.1655 1.0146
1.0146 0.9495 0.8266 0.6704 0.6704 0.6610 0.2521 0.2487 0.2034 0.2034
0.2018 0.2018 0.1908 0.1908 0.1190 0.1190 0.1780 0.1595 0.1595 0.1656
0.1584 0.1523 0.1469 0.1437 0.1375 0.1317 0.1311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231631.32703999
-Hartree energ DENC = -259519.41218487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.66293950
PAW double counting = 97173.85177094 -97334.39050830
entropy T*S EENTRO = 0.04939518
eigenvalues EBANDS = -12772.34563707
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.55576450 eV
energy without entropy = -2080.60515968 energy(sigma->0) = -2080.57222956
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
POTLOK: cpu time 5.3397: real time 5.3399
SETDIJ: cpu time 0.1254: real time 0.1254
EDDAV: cpu time 152.0562: real time 152.0628
CHARGE: cpu time 21.1329: real time 21.1341
MIXING: cpu time 1.3237: real time 1.3237
--------------------------------------------
LOOP: cpu time 179.9778: real time 179.9859
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.5886083E-04 (-0.1953985E-09)
number of electron 960.9998717 magnetization
augmentation part 21.3916883 magnetization
Broyden mixing:
rms(total) = 0.29860E-03 rms(broyden)= 0.29600E-03
rms(prec ) = 0.35911E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0428
9.2767 5.6077 2.7541 2.7541 2.1766 2.1766 1.7240 1.7240 1.1231 1.1231
1.0060 1.0060 0.8273 0.8273 0.6700 0.6700 0.6481 0.2521 0.2034 0.2034
0.2045 0.2045 0.1190 0.1190 0.1913 0.1913 0.1878 0.1596 0.1596 0.1712
0.1644 0.1583 0.1513 0.1468 0.1437 0.1375 0.1317 0.1310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231631.32703999
-Hartree energ DENC = -259519.39570439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.66283429
PAW double counting = 97173.80572310 -97334.34444189
entropy T*S EENTRO = 0.04925470
eigenvalues EBANDS = -12772.36194928
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.55582336 eV
energy without entropy = -2080.60507806 energy(sigma->0) = -2080.57224160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
POTLOK: cpu time 5.4134: real time 5.4139
SETDIJ: cpu time 0.1174: real time 0.1174
EDDAV: cpu time 155.4776: real time 155.4866
CHARGE: cpu time 13.7107: real time 13.7110
MIXING: cpu time 1.6112: real time 1.6112
--------------------------------------------
LOOP: cpu time 176.3302: real time 176.3401
eigenvalue-minimisations : 780
total energy-change (2. order) :-0.1551603E-03 (-0.8435464E-07)
number of electron 960.9998717 magnetization
augmentation part 21.3917599 magnetization
Broyden mixing:
rms(total) = 0.11957E-02 rms(broyden)= 0.11951E-02
rms(prec ) = 0.13477E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0296
9.2999 5.6804 3.0997 2.5293 2.1620 2.1620 1.7534 1.7534 1.1195 1.1195
1.1464 0.8920 0.8920 0.8101 0.6718 0.6718 0.6594 0.2521 0.2034 0.2034
0.2152 0.2033 0.2033 0.1908 0.1908 0.1190 0.1190 0.1765 0.1742 0.1596
0.1596 0.1616 0.1595 0.1514 0.1468 0.1438 0.1375 0.1317 0.1310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231631.32703999
-Hartree energ DENC = -259519.36379957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.66342666
PAW double counting = 97173.50143242 -97334.04012204
entropy T*S EENTRO = 0.04914864
eigenvalues EBANDS = -12772.39452473
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.55597852 eV
energy without entropy = -2080.60512716 energy(sigma->0) = -2080.57236140
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
POTLOK: cpu time 5.4562: real time 5.4564
SETDIJ: cpu time 0.1195: real time 0.1195
EDDAV: cpu time 154.4851: real time 154.4909
CHARGE: cpu time 13.5752: real time 13.5755
MIXING: cpu time 1.5661: real time 1.5661
--------------------------------------------
LOOP: cpu time 175.2020: real time 175.2084
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.2477130E-04 ( 0.5483566E-07)
number of electron 960.9998717 magnetization
augmentation part 21.3916697 magnetization
Broyden mixing:
rms(total) = 0.16441E-03 rms(broyden)= 0.16160E-03
rms(prec ) = 0.20015E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0515
9.3392 5.8516 3.4108 2.4198 2.2677 2.2677 1.8892 1.6076 1.4443 1.1417
1.1417 0.9747 0.9747 0.8238 0.8238 0.6684 0.6684 0.6470 0.2521 0.2034
0.2034 0.2062 0.2062 0.1923 0.1923 0.1190 0.1190 0.1868 0.1741 0.1595
0.1595 0.1662 0.1592 0.1565 0.1513 0.1468 0.1438 0.1375 0.1317 0.1311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231631.32703999
-Hartree energ DENC = -259519.36557830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.66368445
PAW double counting = 97173.46036021 -97333.99904856
entropy T*S EENTRO = 0.04928298
eigenvalues EBANDS = -12772.39316419
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.55600329 eV
energy without entropy = -2080.60528627 energy(sigma->0) = -2080.57243095
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
POTLOK: cpu time 5.3972: real time 5.3974
SETDIJ: cpu time 0.1225: real time 0.1225
EDDAV: cpu time 155.2511: real time 155.2562
CHARGE: cpu time 16.0343: real time 16.0347
MIXING: cpu time 1.8931: real time 1.8932
--------------------------------------------
LOOP: cpu time 178.6982: real time 178.7040
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.5972935E-04 ( 0.7879314E-07)
number of electron 960.9998717 magnetization
augmentation part 21.3916447 magnetization
Broyden mixing:
rms(total) = 0.39198E-03 rms(broyden)= 0.39163E-03
rms(prec ) = 0.44347E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0430
9.3530 5.9127 3.5508 2.3873 2.3240 2.3240 2.0135 1.5448 1.5448 1.1468
1.1468 0.9840 0.9840 0.8149 0.8149 0.6677 0.6677 0.6450 0.2521 0.2325
0.2034 0.2034 0.2081 0.2081 0.1190 0.1190 0.1929 0.1929 0.1868 0.1741
0.1595 0.1595 0.1668 0.1584 0.1584 0.1511 0.1468 0.1437 0.1375 0.1317
0.1310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231631.32703999
-Hartree energ DENC = -259519.36131672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.66410477
PAW double counting = 97173.45370801 -97333.99247623
entropy T*S EENTRO = 0.04931983
eigenvalues EBANDS = -12772.39786280
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.55606302 eV
energy without entropy = -2080.60538286 energy(sigma->0) = -2080.57250297
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
POTLOK: cpu time 6.2014: real time 6.2016
SETDIJ: cpu time 0.1285: real time 0.1285
EDDAV: cpu time 188.7068: real time 188.7151
CHARGE: cpu time 16.1791: real time 16.1796
MIXING: cpu time 2.2154: real time 2.2154
--------------------------------------------
LOOP: cpu time 213.4312: real time 213.4403
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1261356E-04 ( 0.1179830E-06)
number of electron 960.9998717 magnetization
augmentation part 21.3916161 magnetization
Broyden mixing:
rms(total) = 0.71937E-03 rms(broyden)= 0.71918E-03
rms(prec ) = 0.80879E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0583
9.3952 6.0716 3.9069 2.4050 2.2550 2.2550 1.8289 1.7348 1.7348 1.2248
1.1351 1.1351 0.9225 0.9225 0.8300 0.8300 0.6699 0.6699 0.6523 0.2521
0.2034 0.2034 0.2063 0.2063 0.1190 0.1190 0.1923 0.1923 0.1877 0.1759
0.1595 0.1595 0.1317 0.1310 0.1700 0.1375 0.1650 0.1438 0.1468 0.1591
0.1513 0.1548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 153.68905828
Ewald energy TEWEN = 231631.32703999
-Hartree energ DENC = -259519.36025611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3263.66420135
PAW double counting = 97173.44902032 -97333.98780122
entropy T*S EENTRO = 0.04935964
eigenvalues EBANDS = -12772.39905973
atomic energy EATOM = 35323.01236185
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2080.55607564 eV
energy without entropy = -2080.60543527 energy(sigma->0) = -2080.57252885
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
POTLOK: cpu time 9.6319: real time 9.6331
SETDIJ: cpu time 0.1786: real time 0.1786