vasp.6.3.2 27Jun22 (build Jan 12 2023 12:37:59) gamma-only
MD_VERSION_INFO: Compiled 2023-01-12T12:05:38-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.2/18368/x86_64/src/src/build/gam from svn 18368
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.04.22 21:36:53
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = Ru 24 atoms particle above CNT (potential Ru)
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 800
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.25
NPAR = 4
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Ru 04Feb2005
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 Ru 04Feb2005
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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
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 Ru 04Feb2005 :
energy of atom 2 EATOM= -454.8837
kinetic energy error for atom= 0.0033 (will be added to EATOM!!)
POSCAR: Ru 24 atoms particle above CNT (potentia
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 0.226 0.317 0.260- 4 1.42 57 1.42 63 1.42
2 0.103 0.325 0.720- 3 1.42 6 1.42 12 1.43
3 0.019 0.325 0.720- 2 1.42 163 1.42 165 1.42
4 0.143 0.317 0.261- 8 1.42 1 1.42 10 1.43
5 0.017 0.358 0.269- 10 1.42 157 1.42 169 1.43
6 0.144 0.284 0.715- 9 1.42 2 1.42 14 1.42
7 0.228 0.367 0.712- 12 1.42 67 1.42 55 1.43
8 0.101 0.276 0.269- 11 1.42 4 1.42 16 1.43
9 0.228 0.285 0.714- 6 1.42 69 1.42 55 1.42
10 0.101 0.358 0.268- 5 1.42 18 1.42 4 1.43
11 0.018 0.276 0.269- 8 1.42 157 1.42 175 1.42
12 0.144 0.366 0.712- 7 1.42 20 1.42 2 1.43
13 0.226 0.397 0.285- 73 1.42 18 1.42 57 1.43
14 0.102 0.245 0.697- 17 1.42 6 1.42 22 1.42
15 0.019 0.404 0.692- 20 1.42 179 1.42 163 1.42
16 0.143 0.238 0.288- 19 1.42 24 1.43 8 1.43
17 0.019 0.245 0.698- 14 1.42 165 1.42 181 1.43
18 0.142 0.397 0.287- 10 1.42 13 1.42 26 1.43
19 0.226 0.238 0.288- 16 1.42 63 1.43 79 1.43
20 0.103 0.405 0.692- 15 1.42 12 1.42 28 1.43
21 0.018 0.432 0.318- 26 1.42 169 1.42 185 1.43
22 0.144 0.210 0.668- 25 1.42 14 1.42 30 1.42
23 0.227 0.441 0.666- 28 1.41 67 1.42 83 1.45
24 0.102 0.204 0.321- 27 1.42 32 1.42 16 1.43
25 0.227 0.210 0.667- 22 1.42 85 1.42 69 1.43
26 0.101 0.431 0.318- 21 1.42 34 1.42 18 1.43
27 0.018 0.204 0.321- 24 1.42 191 1.42 175 1.42
28 0.144 0.440 0.663- 23 1.41 20 1.43 36 1.44
29 0.226 0.459 0.357- 34 1.41 73 1.42 89 1.43
30 0.102 0.182 0.627- 33 1.42 38 1.42 22 1.42
31 0.019 0.468 0.620- 36 1.41 179 1.43 195 1.43
32 0.143 0.177 0.363- 35 1.42 24 1.42 40 1.43
33 0.019 0.182 0.627- 30 1.42 181 1.42 197 1.42
34 0.143 0.459 0.358- 29 1.41 26 1.42 42 1.43
35 0.227 0.177 0.363- 32 1.42 79 1.42 95 1.43
36 0.102 0.469 0.622- 31 1.41 44 1.43 28 1.44
37 0.019 0.483 0.406- 42 1.41 185 1.43 201 1.44
38 0.144 0.161 0.578- 41 1.42 30 1.42 46 1.43
39 0.229 0.494 0.576- 44 1.46 99 1.47 83 1.49 219 2.09
40 0.102 0.158 0.413- 43 1.42 32 1.43 48 1.43
41 0.227 0.161 0.578- 38 1.42 101 1.42 85 1.42
42 0.102 0.482 0.406- 37 1.41 34 1.43 50 1.44
43 0.018 0.158 0.413- 40 1.42 207 1.42 191 1.43
44 0.143 0.493 0.575- 36 1.43 39 1.46 52 1.47
45 0.227 0.493 0.460- 50 1.43 89 1.46 99 1.46 215 2.16
46 0.102 0.150 0.524- 49 1.42 48 1.42 38 1.43
47 0.018 0.499 0.517- 195 1.43 52 1.44 201 1.44
48 0.143 0.149 0.468- 51 1.42 46 1.42 40 1.43
49 0.018 0.150 0.524- 46 1.42 207 1.42 197 1.43
50 0.144 0.496 0.459- 45 1.43 42 1.44 52 1.47 215 2.26
51 0.227 0.149 0.468- 48 1.42 95 1.42 101 1.42
52 0.103 0.502 0.518- 47 1.44 44 1.47 50 1.47 222 2.20
53 0.477 0.317 0.262- 56 1.42 115 1.42 109 1.43
54 0.352 0.326 0.720- 55 1.42 58 1.42 64 1.43
55 0.269 0.326 0.719- 54 1.42 9 1.42 7 1.43
56 0.393 0.317 0.261- 53 1.42 60 1.42 62 1.43
57 0.268 0.358 0.266- 62 1.42 1 1.42 13 1.43
58 0.394 0.285 0.715- 54 1.42 61 1.42 66 1.42
59 0.477 0.366 0.714- 64 1.42 119 1.42 107 1.43
60 0.352 0.276 0.268- 63 1.42 56 1.42 68 1.43
61 0.477 0.284 0.715- 58 1.42 121 1.42 107 1.42
62 0.351 0.358 0.266- 57 1.42 56 1.43 70 1.43
63 0.268 0.276 0.268- 60 1.42 1 1.42 19 1.43
64 0.394 0.367 0.713- 59 1.42 72 1.42 54 1.43
65 0.477 0.398 0.286- 125 1.42 109 1.42 70 1.43
66 0.352 0.245 0.697- 69 1.42 74 1.42 58 1.42
67 0.269 0.406 0.693- 23 1.42 7 1.42 72 1.43
68 0.393 0.238 0.289- 71 1.42 76 1.43 60 1.43
69 0.269 0.245 0.697- 66 1.42 9 1.42 25 1.43
70 0.393 0.397 0.284- 78 1.42 62 1.43 65 1.43
71 0.477 0.238 0.289- 68 1.42 131 1.43 115 1.43
72 0.353 0.406 0.694- 80 1.42 64 1.42 67 1.43
73 0.267 0.431 0.316- 13 1.42 29 1.42 78 1.42
74 0.394 0.210 0.667- 77 1.42 66 1.42 82 1.42
75 0.478 0.441 0.667- 80 1.41 119 1.42 135 1.45 231 2.34
76 0.352 0.204 0.321- 79 1.42 84 1.42 68 1.43
77 0.477 0.210 0.667- 74 1.42 137 1.42 121 1.43
78 0.351 0.432 0.314- 70 1.42 73 1.42 86 1.42
79 0.268 0.204 0.321- 76 1.42 35 1.42 19 1.43
80 0.395 0.441 0.667- 75 1.41 72 1.42 88 1.46
81 0.476 0.464 0.353- 86 1.43 125 1.43 141 1.47 223 2.31
82 0.352 0.182 0.627- 85 1.42 90 1.42 74 1.42
83 0.269 0.474 0.630- 88 1.44 23 1.45 39 1.49 212 2.25
84 0.393 0.177 0.363- 87 1.42 76 1.42 92 1.42
85 0.269 0.182 0.627- 82 1.42 25 1.42 41 1.42
86 0.392 0.461 0.353- 78 1.42 81 1.43 94 1.44
87 0.477 0.177 0.363- 84 1.42 131 1.42 147 1.43
88 0.354 0.475 0.631- 83 1.44 80 1.46 96 1.48 212 2.06 227 2.31
89 0.268 0.481 0.404- 29 1.43 94 1.44 45 1.46 224 2.32
90 0.394 0.161 0.578- 93 1.42 82 1.42 98 1.43
91 0.479 0.493 0.577- 96 1.46 135 1.46 151 1.48 213 2.08
92 0.352 0.158 0.413- 95 1.42 84 1.42 100 1.43
93 0.477 0.161 0.578- 90 1.42 153 1.42 137 1.43
94 0.352 0.479 0.406- 89 1.44 86 1.44 102 1.45 224 2.10
95 0.268 0.158 0.413- 92 1.42 51 1.42 35 1.43
96 0.393 0.494 0.578- 91 1.46 104 1.47 88 1.48 214 2.34 227 2.37
97 0.477 0.488 0.461- 102 1.40 141 1.43 151 1.44
98 0.352 0.150 0.524- 101 1.42 100 1.42 90 1.43
99 0.270 0.493 0.518- 104 1.41 45 1.46 39 1.47 218 2.34
100 0.393 0.149 0.468- 103 1.42 98 1.42 92 1.43
101 0.268 0.150 0.524- 98 1.42 51 1.42 41 1.42
102 0.395 0.483 0.463- 97 1.40 104 1.43 94 1.45
103 0.477 0.149 0.468- 100 1.42 147 1.42 153 1.42
104 0.353 0.488 0.519- 99 1.41 102 1.43 96 1.47 218 2.20
105 0.727 0.317 0.264- 108 1.42 167 1.42 161 1.42
106 0.602 0.325 0.722- 107 1.42 110 1.42 116 1.43
107 0.519 0.325 0.721- 106 1.42 61 1.42 59 1.43
108 0.643 0.317 0.263- 105 1.42 112 1.42 114 1.42
109 0.518 0.358 0.268- 114 1.42 65 1.42 53 1.43
110 0.644 0.284 0.716- 113 1.42 106 1.42 118 1.42
111 0.728 0.366 0.715- 116 1.42 159 1.42 171 1.43
112 0.602 0.276 0.270- 115 1.42 108 1.42 120 1.43
113 0.727 0.284 0.717- 110 1.42 173 1.42 159 1.43
114 0.602 0.358 0.270- 109 1.42 108 1.42 122 1.43
115 0.518 0.277 0.269- 112 1.42 53 1.42 71 1.43
116 0.644 0.366 0.715- 124 1.42 111 1.42 106 1.43
117 0.727 0.397 0.290- 122 1.42 161 1.42 177 1.42
118 0.602 0.245 0.698- 121 1.42 110 1.42 126 1.43
119 0.519 0.405 0.695- 75 1.42 59 1.42 124 1.42
120 0.643 0.238 0.289- 123 1.42 128 1.42 112 1.43
121 0.519 0.245 0.698- 118 1.42 61 1.42 77 1.43
122 0.643 0.397 0.290- 117 1.42 130 1.42 114 1.43
123 0.726 0.238 0.289- 120 1.42 167 1.42 183 1.42
124 0.603 0.405 0.696- 116 1.42 132 1.42 119 1.42
125 0.518 0.433 0.315- 130 1.42 65 1.42 81 1.43
126 0.644 0.210 0.668- 129 1.42 134 1.42 118 1.43
127 0.728 0.438 0.663- 171 1.42 132 1.42 187 1.43
128 0.602 0.204 0.321- 131 1.42 120 1.42 136 1.42
129 0.727 0.210 0.668- 126 1.42 189 1.42 173 1.43
130 0.602 0.432 0.318- 122 1.42 125 1.42 138 1.43
131 0.518 0.204 0.321- 128 1.42 87 1.42 71 1.43
132 0.645 0.439 0.664- 127 1.42 140 1.42 124 1.42
133 0.726 0.463 0.356- 138 1.40 177 1.42 193 1.47
134 0.602 0.182 0.627- 137 1.42 142 1.42 126 1.42
135 0.520 0.471 0.627- 140 1.42 75 1.45 91 1.46 229 2.07 213 2.36
136 0.643 0.176 0.363- 139 1.42 128 1.42 144 1.42
137 0.519 0.182 0.627- 134 1.42 77 1.42 93 1.43
138 0.643 0.463 0.356- 133 1.40 130 1.43 146 1.48
139 0.727 0.176 0.363- 136 1.42 183 1.42 199 1.43
140 0.604 0.468 0.625- 132 1.42 135 1.42 148 1.45 229 2.17 230 2.36
141 0.516 0.486 0.404- 97 1.43 81 1.47 146 1.47 223 2.20
142 0.644 0.161 0.578- 145 1.42 134 1.42 150 1.43
143 0.729 0.484 0.571- 187 1.41 203 1.43 148 1.43
144 0.602 0.158 0.413- 147 1.42 136 1.42 152 1.43
145 0.727 0.161 0.578- 142 1.42 189 1.42 205 1.43
146 0.602 0.491 0.401- 141 1.47 138 1.48 154 1.49 225 2.16
147 0.518 0.158 0.413- 144 1.42 103 1.42 87 1.43
148 0.645 0.487 0.573- 143 1.43 140 1.45 156 1.45 230 2.14 220 2.16
149 0.727 0.498 0.459- 154 1.43 203 1.44 193 1.47 221 2.25
150 0.602 0.150 0.524- 153 1.42 152 1.42 142 1.43
151 0.517 0.499 0.517- 97 1.44 156 1.45 91 1.48 211 2.19
152 0.643 0.149 0.468- 155 1.42 150 1.42 144 1.43
153 0.518 0.150 0.524- 150 1.42 93 1.42 103 1.42
154 0.643 0.499 0.460- 149 1.43 156 1.46 146 1.49 221 2.17
155 0.727 0.149 0.468- 152 1.42 199 1.42 205 1.42
156 0.602 0.498 0.518- 148 1.45 151 1.45 154 1.46 220 2.15
157 0.976 0.317 0.263- 160 1.42 5 1.42 11 1.42
158 0.853 0.325 0.722- 159 1.42 162 1.42 168 1.43
159 0.769 0.325 0.722- 158 1.42 111 1.42 113 1.43
160 0.893 0.317 0.264- 157 1.42 164 1.42 166 1.42
161 0.768 0.358 0.271- 166 1.41 117 1.42 105 1.42
162 0.894 0.284 0.716- 165 1.42 158 1.42 170 1.43
163 0.978 0.366 0.712- 168 1.42 3 1.42 15 1.42
164 0.851 0.276 0.270- 167 1.42 160 1.42 172 1.42
165 0.978 0.284 0.716- 162 1.42 17 1.42 3 1.42
166 0.851 0.358 0.271- 161 1.41 160 1.42 174 1.43
167 0.768 0.276 0.270- 164 1.42 105 1.42 123 1.42
168 0.894 0.366 0.713- 163 1.42 176 1.42 158 1.43
169 0.976 0.397 0.289- 21 1.42 174 1.42 5 1.43
170 0.852 0.245 0.698- 173 1.42 178 1.42 162 1.43
171 0.770 0.404 0.694- 127 1.42 176 1.42 111 1.43
172 0.893 0.238 0.289- 175 1.42 180 1.42 164 1.42
173 0.769 0.245 0.698- 170 1.42 113 1.42 129 1.43
174 0.893 0.397 0.290- 169 1.42 182 1.42 166 1.43
175 0.976 0.238 0.289- 172 1.42 11 1.42 27 1.42
176 0.853 0.404 0.693- 168 1.42 171 1.42 184 1.42
177 0.768 0.433 0.319- 133 1.42 182 1.42 117 1.42
178 0.894 0.210 0.668- 181 1.42 186 1.42 170 1.42
179 0.978 0.439 0.661- 184 1.41 15 1.42 31 1.43
180 0.852 0.204 0.321- 183 1.42 172 1.42 188 1.42
181 0.977 0.210 0.668- 178 1.42 33 1.42 17 1.43
182 0.852 0.433 0.319- 177 1.42 174 1.42 190 1.43
183 0.768 0.204 0.321- 180 1.42 139 1.42 123 1.42
184 0.895 0.438 0.661- 179 1.41 192 1.42 176 1.42
185 0.977 0.462 0.358- 190 1.42 37 1.43 21 1.43
186 0.852 0.182 0.627- 189 1.42 194 1.42 178 1.42
187 0.770 0.465 0.620- 192 1.41 143 1.41 127 1.43
188 0.893 0.176 0.363- 191 1.42 180 1.42 196 1.42
189 0.769 0.182 0.627- 186 1.42 129 1.42 145 1.42
190 0.894 0.463 0.357- 185 1.42 198 1.43 182 1.43
191 0.977 0.176 0.363- 188 1.42 27 1.42 43 1.43
192 0.853 0.465 0.619- 187 1.41 184 1.42 200 1.43
193 0.768 0.491 0.401- 198 1.45 133 1.47 149 1.47 226 2.19
194 0.894 0.161 0.578- 197 1.42 186 1.42 202 1.43
195 0.977 0.488 0.571- 200 1.41 47 1.43 31 1.43
196 0.852 0.158 0.413- 199 1.42 188 1.42 204 1.43
197 0.977 0.161 0.578- 194 1.42 33 1.42 49 1.43
198 0.853 0.488 0.403- 190 1.43 206 1.44 193 1.45
199 0.768 0.158 0.413- 196 1.42 155 1.42 139 1.43
200 0.894 0.486 0.570- 195 1.41 208 1.42 192 1.43
201 0.977 0.497 0.459- 206 1.41 37 1.44 47 1.44
202 0.852 0.150 0.524- 205 1.42 204 1.42 194 1.43
203 0.770 0.495 0.516- 208 1.41 143 1.43 149 1.44 228 2.30
204 0.893 0.149 0.468- 207 1.42 202 1.42 196 1.43
205 0.768 0.150 0.524- 202 1.42 155 1.42 145 1.43
206 0.894 0.497 0.458- 201 1.41 208 1.44 198 1.44
207 0.977 0.149 0.468- 204 1.42 43 1.42 49 1.42
208 0.853 0.496 0.515- 203 1.41 200 1.42 206 1.44
209 0.441 0.595 0.420- 210 2.27 223 2.45 211 2.46 216 2.47 218 2.56 224 2.61
210 0.568 0.614 0.433- 209 2.27 225 2.42 221 2.50 211 2.57
211 0.496 0.571 0.518- 151 2.19 209 2.46 213 2.52 220 2.52 210 2.57 214 2.65 218 2.79
212 0.326 0.531 0.681- 227 1.58 88 2.06 83 2.25 214 2.41 219 2.45 231 2.75
213 0.505 0.549 0.628- 227 1.76 229 1.78 91 2.08 135 2.36 214 2.42 220 2.47 231 2.50 211 2.52
230 2.70
214 0.375 0.571 0.593- 227 1.98 96 2.34 212 2.41 213 2.42 218 2.44 219 2.47 211 2.65
215 0.205 0.562 0.443- 45 2.16 50 2.26 217 2.47 218 2.48 216 2.51 222 2.56 224 2.83
216 0.304 0.623 0.423- 217 2.39 209 2.47 218 2.50 215 2.51 224 2.73
217 0.245 0.617 0.522- 216 2.39 215 2.47 222 2.49 218 2.51 219 2.54
218 0.338 0.557 0.488- 104 2.20 99 2.34 214 2.44 215 2.48 216 2.50 217 2.51 209 2.56 224 2.65
211 2.79
219 0.232 0.560 0.606- 39 2.09 222 2.40 212 2.45 214 2.47 217 2.54
220 0.627 0.558 0.568- 230 1.75 228 1.89 156 2.15 148 2.16 221 2.34 213 2.47 211 2.52 229 2.97
221 0.681 0.568 0.471- 228 2.02 154 2.17 149 2.25 232 2.28 220 2.34 226 2.37 210 2.50 225 2.71
222 0.123 0.573 0.540- 52 2.20 219 2.40 217 2.49 215 2.56
223 0.479 0.540 0.343- 141 2.20 81 2.31 225 2.31 209 2.45 224 2.50
224 0.336 0.543 0.369- 94 2.10 89 2.32 223 2.50 209 2.61 218 2.65 216 2.73 215 2.83
225 0.610 0.557 0.362- 146 2.16 223 2.31 226 2.38 210 2.42 221 2.71
226 0.748 0.561 0.378- 193 2.19 232 2.29 221 2.37 225 2.38
227 0.416 0.538 0.665- 212 1.58 213 1.76 231 1.85 214 1.98 88 2.31 96 2.37 229 2.58
228 0.736 0.564 0.552- 220 1.89 221 2.02 232 2.30 203 2.30 230 2.39
229 0.562 0.521 0.683- 213 1.78 231 1.80 230 2.03 135 2.07 140 2.17 227 2.58 220 2.97
230 0.662 0.539 0.638- 220 1.75 229 2.03 148 2.14 140 2.36 228 2.39 213 2.70
231 0.473 0.507 0.723- 229 1.80 227 1.85 75 2.34 213 2.50 212 2.75
232 0.815 0.567 0.468- 221 2.28 226 2.29 228 2.30
LATTYP: Found a simple orthorhombic cell.
ALAT = 17.0000000000
B/A-ratio = 1.2941176471
C/A-ratio = 1.7647058824
Lattice vectors:
A1 = ( -17.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 22.0000000000)
A3 = ( 0.0000000000, 30.0000000000, 0.0000000000)
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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 11220.0000
direct lattice vectors reciprocal lattice vectors
17.000000000 0.000000000 0.000000000 0.058823529 0.000000000 0.000000000
0.000000000 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000
0.000000000 0.000000000 22.000000000 0.000000000 0.000000000 0.045454545
length of vectors
17.000000000 30.000000000 22.000000000 0.058823529 0.033333333 0.045454545
position of ions in fractional coordinates (direct lattice)
0.226218350 0.317019820 0.260366600
0.102686560 0.325365970 0.719733110
0.019344730 0.325161490 0.720329340
0.142567240 0.317071000 0.260983420
0.017355100 0.358248080 0.269096180
0.144036150 0.284366730 0.714722830
0.227520350 0.366529990 0.711639760
0.101237080 0.276234870 0.268506270
0.227545810 0.284540020 0.714421500
0.100775480 0.358029940 0.267837370
0.017688440 0.276345010 0.269132600
0.144134110 0.366309240 0.711578440
0.225813770 0.396608040 0.285476100
0.102441240 0.245151790 0.697440220
0.019141990 0.404390740 0.691866760
0.142983470 0.237687200 0.288416230
0.018996400 0.245035750 0.697707750
0.142276140 0.396694960 0.286575600
0.226491390 0.237723200 0.288275840
0.102582910 0.404788160 0.691758670
0.017689220 0.431770100 0.318476120
0.143829900 0.210193020 0.667501740
0.226810890 0.441254210 0.665662020
0.101583420 0.203777540 0.320588600
0.227244620 0.210268390 0.667382480
0.101035830 0.431103890 0.317937900
0.018068660 0.203690380 0.320673010
0.143700920 0.440284010 0.662692720
0.225913490 0.459042070 0.356816170
0.102154350 0.181612140 0.627041830
0.018878970 0.467681770 0.620415140
0.143180780 0.176691490 0.362917440
0.018595810 0.181635850 0.627070680
0.142808550 0.459460940 0.358143490
0.226669750 0.176787500 0.362910860
0.101864150 0.469366580 0.622182830
0.018998750 0.483415010 0.405665400
0.143546520 0.161080550 0.578275930
0.228677620 0.493744040 0.576416930
0.101736580 0.157894600 0.413046450
0.226983110 0.161071950 0.578249230
0.101850640 0.481882540 0.405974290
0.018305670 0.157785910 0.413073000
0.143042310 0.492676220 0.574959660
0.227476310 0.492704500 0.460446150
0.101880210 0.149894860 0.524095140
0.018316770 0.499488630 0.516530550
0.143324000 0.148837020 0.467917190
0.018408740 0.149897240 0.524128630
0.143723850 0.496424180 0.459236480
0.226823030 0.148862170 0.467898850
0.102564820 0.502486790 0.517589980
0.476774370 0.317367800 0.261752290
0.352354630 0.325566350 0.719754010
0.268994200 0.325615070 0.719274040
0.393138150 0.317193400 0.260749370
0.267785940 0.358018920 0.266016070
0.393733640 0.284573490 0.714820710
0.477489380 0.366428920 0.713905680
0.351597060 0.276327760 0.268024480
0.477319480 0.284440700 0.715371720
0.351457210 0.358232370 0.265986150
0.267951080 0.276191850 0.267810230
0.394006320 0.366589580 0.712938350
0.476982720 0.397680180 0.285624800
0.352263620 0.245412510 0.697054070
0.268567290 0.405659470 0.693427500
0.393130410 0.237827720 0.288504760
0.268913140 0.245367690 0.696998530
0.392917790 0.397319950 0.284333190
0.476552400 0.237835630 0.288734320
0.352856450 0.405597780 0.694229020
0.267233370 0.430986620 0.315762250
0.393748020 0.210413370 0.667313790
0.478070300 0.440767190 0.667033740
0.351593740 0.203951660 0.320620690
0.477156770 0.210437280 0.667407380
0.350887820 0.431692230 0.314201480
0.268071970 0.203912170 0.320558630
0.395215620 0.441195940 0.667272040
0.476305260 0.463662360 0.352545350
0.352159000 0.181755590 0.626915340
0.268778530 0.474331770 0.630485060
0.393110130 0.176802970 0.362957150
0.268624440 0.181683310 0.626928730
0.392335210 0.461237230 0.353382310
0.476577130 0.176701000 0.362964600
0.353508320 0.474564620 0.631213050
0.267917330 0.480862890 0.404390890
0.393563830 0.161163690 0.578226310
0.478999260 0.492740100 0.577042980
0.351669660 0.158003810 0.413056350
0.476989250 0.161233920 0.578244500
0.352364730 0.478903700 0.406065630
0.268257870 0.158018530 0.413044230
0.393246940 0.494314490 0.577502730
0.476832320 0.487667900 0.461441630
0.351892910 0.149919790 0.524069220
0.270359050 0.492607440 0.517866290
0.393286920 0.148870030 0.467897640
0.268428750 0.149900980 0.524069240
0.394674780 0.483213050 0.462977010
0.476790940 0.148849120 0.467933840
0.353068490 0.487588180 0.518989330
0.726592540 0.317364560 0.263986850
0.602377550 0.325167980 0.722029730
0.518906130 0.325386680 0.721336810
0.643208320 0.317366150 0.263457500
0.518428660 0.358412450 0.268286420
0.643793490 0.284134540 0.716426790
0.727848540 0.365822000 0.714743060
0.601677860 0.276451600 0.269514420
0.727435150 0.283979130 0.716641730
0.601803710 0.358322610 0.269776920
0.518161130 0.276502900 0.269097920
0.644291180 0.366058910 0.714861480
0.726662610 0.397074720 0.290195290
0.602190360 0.245209260 0.697883840
0.519386170 0.405236500 0.695401320
0.643110170 0.237721530 0.289056980
0.518734880 0.245341510 0.697572650
0.643320240 0.397036430 0.289581080
0.726480990 0.237651500 0.289162460
0.603169680 0.404735970 0.695505420
0.518374930 0.432851260 0.314872250
0.643688360 0.210365490 0.667685500
0.728324890 0.438002130 0.662550880
0.601550660 0.203706170 0.320757280
0.727151120 0.210283590 0.667787060
0.601784570 0.432315650 0.318215550
0.518043880 0.203851890 0.320723220
0.645021070 0.438799990 0.664087230
0.725707800 0.463194060 0.356136800
0.602117440 0.181917590 0.626970400
0.520194510 0.471058420 0.627331300
0.643105500 0.176452410 0.362919810
0.518573580 0.181897080 0.626933120
0.643094870 0.462874660 0.356316180
0.726594190 0.176335710 0.362913760
0.603560720 0.467835070 0.624672110
0.515656290 0.485814950 0.403609100
0.643520460 0.161332050 0.578263460
0.728894460 0.484218410 0.570644410
0.601633110 0.157765910 0.413081200
0.726963680 0.161310040 0.578291490
0.601707760 0.491020170 0.401101040
0.518208900 0.157883330 0.413066280
0.644778440 0.486640380 0.573079150
0.727372980 0.498393520 0.459382780
0.601876570 0.150007880 0.524125100
0.516986060 0.499026690 0.517039730
0.643274110 0.148779950 0.467950480
0.518418530 0.149984530 0.524100570
0.643027690 0.499421790 0.459568710
0.726804760 0.148727870 0.467970530
0.602338910 0.498228950 0.518093500
0.976044090 0.317279890 0.263021810
0.852737820 0.324981720 0.721725120
0.769207330 0.324970590 0.722180030
0.892653280 0.317432870 0.263872910
0.768025440 0.358267660 0.271208560
0.894089370 0.283984210 0.716173810
0.977890030 0.365935950 0.712459910
0.851358790 0.276469040 0.270106960
0.977680310 0.284084600 0.715710010
0.851219260 0.358376670 0.271032620
0.767981940 0.276439890 0.270104860
0.894478590 0.365780470 0.713309350
0.976049760 0.397129320 0.288607860
0.852361430 0.244962240 0.698155170
0.769601600 0.404093890 0.693901900
0.892982450 0.237700580 0.289200620
0.768824270 0.245021330 0.698212780
0.892529450 0.397475450 0.289535200
0.976374840 0.237707420 0.288978440
0.853165900 0.404097290 0.693061430
0.767846790 0.432570220 0.319170610
0.893760770 0.210171010 0.667803170
0.977690340 0.438617790 0.660783160
0.851558150 0.203569780 0.320777750
0.977238510 0.210131100 0.667739100
0.851569520 0.432949600 0.318596700
0.768061780 0.203553730 0.320757150
0.894526060 0.438063910 0.661015190
0.976869260 0.461785810 0.357837360
0.852109420 0.181752380 0.627092830
0.770046750 0.465054260 0.619894890
0.893179700 0.176354830 0.362924680
0.768552290 0.181836440 0.627060680
0.893526110 0.463475920 0.356757680
0.976666180 0.176472380 0.362918480
0.853011880 0.465405070 0.619245750
0.767523700 0.490997070 0.400828790
0.893500780 0.161190770 0.578315530
0.977157300 0.487564900 0.570769800
0.851702810 0.157605240 0.413056270
0.976963520 0.161125480 0.578314100
0.852575060 0.487758410 0.402970730
0.768248440 0.157621490 0.413051590
0.894073360 0.485524150 0.569765650
0.977234150 0.496765980 0.459402460
0.851874000 0.149916060 0.524154210
0.769837010 0.494782010 0.515841410
0.893314000 0.148680990 0.467962340
0.768402560 0.149956260 0.524148770
0.894191680 0.496969820 0.458483270
0.976831710 0.148726240 0.467947400
0.852617220 0.495610400 0.515239330
0.440566150 0.594967320 0.419752640
0.568470670 0.614115830 0.433369410
0.496145200 0.571078320 0.517507480
0.326123500 0.530796830 0.680873380
0.504914090 0.549232930 0.627847220
0.375094510 0.570645040 0.593454960
0.204786330 0.562370620 0.443296340
0.303800970 0.622515860 0.423368160
0.245057990 0.616731260 0.521548700
0.338395410 0.556921430 0.488062290
0.231831350 0.559870740 0.606322120
0.626988030 0.557968750 0.568271740
0.680659750 0.568132250 0.471300020
0.122775430 0.573042560 0.539722620
0.479274290 0.540251080 0.342663590
0.336417680 0.542752900 0.369137830
0.609617420 0.556986780 0.362331390
0.747896200 0.560968710 0.377588050
0.415748060 0.538294900 0.665472540
0.735561840 0.564014440 0.552335020
0.562362840 0.521168390 0.683478910
0.661917960 0.538513830 0.638225980
0.472927980 0.507016220 0.722731780
0.814517980 0.567220340 0.467801330
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.058823529 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.033333333 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.045454545 0.000000000 0.000000000 1.000000000
Length of vectors
0.058823529 0.033333333 0.045454545
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
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= 632
number of dos NEDOS = 301 number of ions NIONS = 232
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = ******
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 8402
dimension x,y,z NGX = 84 NGY = 150 NGZ = 108
dimension x,y,z NGXF= 168 NGYF= 300 NGZF= 216
support grid NGXF= 168 NGYF= 300 NGZF= 216
ions per type = 208 24
NGX,Y,Z is equivalent to a cutoff of 8.21, 8.31, 8.16 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.43, 16.62, 16.32 a.u.
SYSTEM = Ru 24 atoms particle above CNT (potentia
POSCAR = Ru 24 atoms particle above CNT (potentia
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
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 27.72 48.92 35.88*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F 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 = 0.00000 0.00000
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 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= -0.660E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 12.01101.07
Ionic Valenz
ZVAL = 4.00 8.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 1.25
virtual crystal weights
VCA = 1.00 1.00
NELECT = 1024.0000 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 = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.40E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 48.36 326.36
Fermi-wavevector in a.u.,A,eV,Ry = 0.737073 1.392866 7.391728 0.543277
Thomas-Fermi vector in A = 1.830666
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
LIBXC = F Libxc
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
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
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
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
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 120
reciprocal 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 : 11220.00
direct lattice vectors reciprocal lattice vectors
17.000000000 0.000000000 0.000000000 0.058823529 0.000000000 0.000000000
0.000000000 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000
0.000000000 0.000000000 22.000000000 0.000000000 0.000000000 0.045454545
length of vectors
17.000000000 30.000000000 22.000000000 0.058823529 0.033333333 0.045454545
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)
0.22621835 0.31701982 0.26036660
0.10268656 0.32536597 0.71973311
0.01934473 0.32516149 0.72032934
0.14256724 0.31707100 0.26098342
0.01735510 0.35824808 0.26909618
0.14403615 0.28436673 0.71472283
0.22752035 0.36652999 0.71163976
0.10123708 0.27623487 0.26850627
0.22754581 0.28454002 0.71442150
0.10077548 0.35802994 0.26783737
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position of ions in cartesian coordinates (Angst):
3.84571195 9.51059460 5.72806520
1.74567152 9.76097910 15.83412842
0.32886041 9.75484470 15.84724548
2.42364308 9.51213000 5.74163524
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1.74150108 7.35455370 15.34368484
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2.43071899 7.13061600 6.34515706
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1.72691814 6.11332620 7.05294920
3.86315854 6.30805170 14.68241456
1.71760911 12.93311670 6.99463380
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2.44291564 13.20852030 14.57923984
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4.54296729 12.92959860 6.94676950
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5.97838422 4.74011430 9.08723970
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12.35207318 9.52093680 5.80771070
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5.75272197 16.70764290 10.73737038
3.94113295 16.79612220 13.33908664
10.65879651 16.73906250 12.50197828
11.57121575 17.04396750 10.36860044
2.08718231 17.19127680 11.87389764
8.14766293 16.20753240 7.53859898
5.71910056 16.28258700 8.12103226
10.36349614 16.70960340 7.97129058
12.71423540 16.82906130 8.30693710
7.06771702 16.14884700 14.64039588
12.50455128 16.92043320 12.15137044
9.56016828 15.63505170 15.03653602
11.25260532 16.15541490 14.04097156
8.03977566 15.21048660 15.90009916
13.84680566 17.01661020 10.29162926
--------------------------------------------------------------------------------------------------------
use serial FFT for orbitals x direction half grid
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 101909
maximum and minimum number of plane-waves per node : 101909 101909
maximum number of plane-waves: 101909
maximum index in each direction:
IXMAX= 27 IYMAX= 48 IZMAX= 35
IXMIN= 0 IYMIN= -48 IZMIN= -35
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 112 to avoid them
WARNING: aliasing errors must be expected set NGY to 196 to avoid them
WARNING: aliasing errors must be expected set NGZ to 144 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 1005364. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 407648. kBytes
fftplans : 97579. kBytes
grid : 208051. kBytes
one-center: 1804. kBytes
wavefun : 260282. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 55 NGY = 97 NGZ = 71
(NGX =168 NGY =300 NGZ =216)
gives a total of 378785 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1024.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 2016 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.079
Maximum number of real-space cells 3x 2x 3
Maximum number of reciprocal cells 2x 4x 3
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) : 0.8986972E+04 (-0.3932427E+05)
number of electron 1024.0000000 magnetization
augmentation part 1024.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 515.47584224
Ewald energy TEWEN = 267633.60845474
-Hartree energ DENC = -300327.80199076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1976.67066845
PAW double counting = 33676.52383915 -32625.28189206
entropy T*S EENTRO = -0.10723046
eigenvalues EBANDS = -3381.70847505
atomic energy EATOM = 41519.59253924
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8986.97175549 eV
energy without entropy = 8987.07898595 energy(sigma->0) = 8987.00749898
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.9533401E+04 (-0.9130899E+04)
number of electron 1024.0000000 magnetization
augmentation part 1024.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 515.47584224
Ewald energy TEWEN = 267633.60845474
-Hartree energ DENC = -300327.80199076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1976.67066845
PAW double counting = 33676.52383915 -32625.28189206
entropy T*S EENTRO = -0.07269461
eigenvalues EBANDS = -12915.14388528
atomic energy EATOM = 41519.59253924
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -546.42911889 eV
energy without entropy = -546.35642427 energy(sigma->0) = -546.40488735
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.1582935E+04 (-0.1541833E+04)
number of electron 1024.0000000 magnetization
augmentation part 1024.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 515.47584224
Ewald energy TEWEN = 267633.60845474
-Hartree energ DENC = -300327.80199076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1976.67066845
PAW double counting = 33676.52383915 -32625.28189206
entropy T*S EENTRO = 0.03185172
eigenvalues EBANDS = -14498.18366583
atomic energy EATOM = 41519.59253924
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2129.36435310 eV
energy without entropy = -2129.39620483 energy(sigma->0) = -2129.37497034
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.7531758E+02 (-0.7318547E+02)
number of electron 1024.0000000 magnetization
augmentation part 1024.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 515.47584224
Ewald energy TEWEN = 267633.60845474
-Hartree energ DENC = -300327.80199076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1976.67066845
PAW double counting = 33676.52383915 -32625.28189206
entropy T*S EENTRO = -0.02662982
eigenvalues EBANDS = -14573.44276084
atomic energy EATOM = 41519.59253924
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2204.68192966 eV
energy without entropy = -2204.65529984 energy(sigma->0) = -2204.67305305
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.3024505E+01 (-0.2957692E+01)
number of electron 1023.9999568 magnetization
augmentation part 80.4126536 magnetization
Broyden mixing:
rms(total) = 0.11211E+02 rms(broyden)= 0.11209E+02
rms(prec ) = 0.11843E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 515.47584224
Ewald energy TEWEN = 267633.60845474
-Hartree energ DENC = -300327.80199076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1976.67066845
PAW double counting = 33676.52383915 -32625.28189206
entropy T*S EENTRO = -0.04402562
eigenvalues EBANDS = -14576.44987037
atomic energy EATOM = 41519.59253924
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2207.70643499 eV
energy without entropy = -2207.66240936 energy(sigma->0) = -2207.69175978
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.2284728E+03 (-0.3738749E+02)
number of electron 1023.9999417 magnetization
augmentation part 118.8590447 magnetization
Broyden mixing:
rms(total) = 0.16351E+02 rms(broyden)= 0.16349E+02
rms(prec ) = 0.18870E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1966
0.1966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 515.47584224
Ewald energy TEWEN = 267633.60845474
-Hartree energ DENC = -301964.65314656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2035.04171058
PAW double counting = 55668.64859545 -54657.96585525
entropy T*S EENTRO = -0.09008358
eigenvalues EBANDS = -13185.83725435
atomic energy EATOM = 41519.59253924
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2436.17919750 eV
energy without entropy = -2436.08911392 energy(sigma->0) = -2436.14916964
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.3436774E+03 (-0.2501375E+02)
number of electron 1023.9999521 magnetization
augmentation part 99.1488687 magnetization
Broyden mixing:
rms(total) = 0.68416E+01 rms(broyden)= 0.68402E+01
rms(prec ) = 0.75364E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6068
0.8935 0.3201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 515.47584224
Ewald energy TEWEN = 267633.60845474
-Hartree energ DENC = -302133.90229338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2037.96285767
PAW double counting = 60089.28697839 -59089.96933784
entropy T*S EENTRO = 0.00182551
eigenvalues EBANDS = -12664.55870851
atomic energy EATOM = 41519.59253924
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2092.50184195 eV
energy without entropy = -2092.50366746 energy(sigma->0) = -2092.50245045
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.1986364E+03 (-0.3946783E+02)
number of electron 1023.9999545 magnetization
augmentation part 93.0661442 magnetization
Broyden mixing:
rms(total) = 0.25640E+02 rms(broyden)= 0.25639E+02
rms(prec ) = 0.26556E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4436
0.9912 0.3102 0.0294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 515.47584224
Ewald energy TEWEN = 267633.60845474
-Hartree energ DENC = -302308.08608469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2058.34170548
PAW double counting = 73925.35139750 -72934.54617756
entropy T*S EENTRO = -0.01854948
eigenvalues EBANDS = -12700.85738822
atomic energy EATOM = 41519.59253924
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2291.13826076 eV
energy without entropy = -2291.11971128 energy(sigma->0) = -2291.13207760
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) :-0.1887141E+01 (-0.2041871E+02)
number of electron 1023.9999550 magnetization
augmentation part 88.8445766 magnetization
Broyden mixing:
rms(total) = 0.20897E+02 rms(broyden)= 0.20897E+02
rms(prec ) = 0.22021E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6122
1.6592 0.3096 0.2399 0.2399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 515.47584224
Ewald energy TEWEN = 267633.60845474
-Hartree energ DENC = -302432.51917165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2062.74116952
PAW double counting = 77540.08089483 -76553.62060269
entropy T*S EENTRO = -0.04675271
eigenvalues EBANDS = -12578.33777549
atomic energy EATOM = 41519.59253924
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2293.02540198 eV
energy without entropy = -2292.97864927 energy(sigma->0) = -2293.00981774
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.2454140E+03 (-0.1526695E+02)
number of electron 1023.9999547 magnetization
augmentation part 89.3220857 magnetization
Broyden mixing:
rms(total) = 0.44280E+01 rms(broyden)= 0.44273E+01
rms(prec ) = 0.47903E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6095
1.8349 0.3565 0.3565 0.2499 0.2499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 515.47584224
Ewald energy TEWEN = 267633.60845474
-Hartree energ DENC = -303114.50008926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2078.51063085
PAW double counting = 93488.57319967 -92522.83852324
entropy T*S EENTRO = 0.04946143
eigenvalues EBANDS = -11646.08295249
atomic energy EATOM = 41519.59253924
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2047.61143682 eV
energy without entropy = -2047.66089825 energy(sigma->0) = -2047.62792396
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.4584774E+01 (-0.9913279E+01)
number of electron 1023.9999542 magnetization
augmentation part 87.6723292 magnetization
Broyden mixing:
rms(total) = 0.34169E+01 rms(broyden)= 0.34167E+01
rms(prec ) = 0.39030E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6035
2.0169 0.4463 0.4463 0.2444 0.2444 0.2225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 515.47584224
Ewald energy TEWEN = 267633.60845474
-Hartree energ DENC = -303207.38197068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2082.64754145
PAW double counting = 97483.21356771 -96520.47820587
entropy T*S EENTRO = -0.08328383
eigenvalues EBANDS = -11549.62114741
atomic energy EATOM = 41519.59253924
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2043.02666242 eV
energy without entropy = -2042.94337860 energy(sigma->0) = -2042.99890115
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.4095165E+01 (-0.4027790E+01)
number of electron 1023.9999544 magnetization
augmentation part 86.7020510 magnetization
Broyden mixing:
rms(total) = 0.27956E+01 rms(broyden)= 0.27955E+01
rms(prec ) = 0.32790E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5874
2.1375 0.5246 0.5246 0.2565 0.2565 0.2290 0.1829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 515.47584224
Ewald energy TEWEN = 267633.60845474
-Hartree energ DENC = -303307.46413637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2085.70378954
PAW double counting = 100604.72853121 -99644.26891270
entropy T*S EENTRO = 0.01012980
eigenvalues EBANDS = -11446.31773515
atomic energy EATOM = 41519.59253924
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2038.93149745 eV
energy without entropy = -2038.94162726 energy(sigma->0) = -2038.93487405
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) : 0.6190258E+01 (-0.1951388E+01)
number of electron 1023.9999553 magnetization
augmentation part 87.3936883 magnetization
Broyden mixing:
rms(total) = 0.21402E+01 rms(broyden)= 0.21401E+01
rms(prec ) = 0.23249E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6036
2.2486 0.6937 0.6937 0.2653 0.2653 0.2520 0.2520 0.1587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 515.47584224
Ewald energy TEWEN = 267633.60845474
-Hartree energ DENC = -303373.19833003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2087.95468242
PAW double counting = 102637.76954046 -101678.56016768
entropy T*S EENTRO = -0.04981531
eigenvalues EBANDS = -11375.33398523
atomic energy EATOM = 41519.59253924
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2032.74123915 eV
energy without entropy = -2032.69142384 energy(sigma->0) = -2032.72463405
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) : 0.1564854E+01 (-0.9039399E+00)
number of electron 1023.9999546 magnetization
augmentation part 87.8146477 magnetization
Broyden mixing:
rms(total) = 0.19399E+01 rms(broyden)= 0.19398E+01
rms(prec ) = 0.20927E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6004
2.2465 0.8404 0.8404 0.3123 0.3123 0.2447 0.2447 0.2034 0.1593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 515.47584224
Ewald energy TEWEN = 267633.60845474
-Hartree energ DENC = -303438.77436660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2090.44732664
PAW double counting = 104813.30847805 -103854.86120613
entropy T*S EENTRO = 0.01507336
eigenvalues EBANDS = -11309.98852633
atomic energy EATOM = 41519.59253924
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2031.17638480 eV
energy without entropy = -2031.19145816 energy(sigma->0) = -2031.18140925
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) : 0.9442769E+00 (-0.6773415E+00)
number of electron 1023.9999552 magnetization
augmentation part 88.5042684 magnetization
Broyden mixing:
rms(total) = 0.16353E+01 rms(broyden)= 0.16352E+01
rms(prec ) = 0.17835E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6085
2.1665 1.0306 1.0306 0.3993 0.3993 0.2489 0.2489 0.2216 0.1862 0.1527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 515.47584224
Ewald energy TEWEN = 267633.60845474
-Hartree energ DENC = -303469.28018061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2091.59660049
PAW double counting = 105655.64015513 -104696.87302139
entropy T*S EENTRO = 0.03835880
eigenvalues EBANDS = -11280.03085653
atomic energy EATOM = 41519.59253924
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2030.23210789 eV
energy without entropy = -2030.27046669 energy(sigma->0) = -2030.24489416
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.1134379E+00 (-0.4347694E+00)
number of electron 1023.9999550 magnetization
augmentation part 88.8990547 magnetization
Broyden mixing:
rms(total) = 0.15128E+01 rms(broyden)= 0.15128E+01
rms(prec ) = 0.16702E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5989
2.0555 1.1734 1.1734 0.4510 0.4510 0.2557 0.2557 0.2283 0.2283 0.1577
0.1577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 515.47584224
Ewald energy TEWEN = 267633.60845474
-Hartree energ DENC = -303508.87970122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2092.19066067
PAW double counting = 105985.63835931 -105026.07637899
entropy T*S EENTRO = -0.00187277
eigenvalues EBANDS = -11241.66657319
atomic energy EATOM = 41519.59253924
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2030.11866997 eV
energy without entropy = -2030.11679719 energy(sigma->0) = -2030.11804571
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.2543651E+00 (-0.3979097E+00)
number of electron 1023.9999545 magnetization
augmentation part 89.3420913 magnetization
Broyden mixing:
rms(total) = 0.13189E+01 rms(broyden)= 0.13188E+01
rms(prec ) = 0.14871E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6080
1.8946 1.8946 0.7926 0.5902 0.5902 0.2540 0.2540 0.2737 0.2737 0.1702
0.1702 0.1376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 515.47584224
Ewald energy TEWEN = 267633.60845474
-Hartree energ DENC = -303542.42830127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2092.81658969
PAW double counting = 106339.96560280 -105379.79059171
entropy T*S EENTRO = -0.04564276
eigenvalues EBANDS = -11209.05879782
atomic energy EATOM = 41519.59253924
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2029.86430485 eV
energy without entropy = -2029.81866209 energy(sigma->0) = -2029.84909060
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.4348626E+00 (-0.2804221E+00)
number of electron 1023.9999547 magnetization
augmentation part 89.6186678 magnetization
Broyden mixing:
rms(total) = 0.11477E+01 rms(broyden)= 0.11477E+01
rms(prec ) = 0.12934E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6163
2.0728 2.0728 0.7550 0.7550 0.6110 0.2507 0.2507 0.2955 0.2955 0.1848
0.1848 0.1547 0.1282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 515.47584224
Ewald energy TEWEN = 267633.60845474
-Hartree energ DENC = -303584.74528039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2093.92107759
PAW double counting = 107042.42586246 -106081.84961513
entropy T*S EENTRO = -0.01514097
eigenvalues EBANDS = -11167.84318204
atomic energy EATOM = 41519.59253924
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2029.42944226 eV
energy without entropy = -2029.41430129 energy(sigma->0) = -2029.42439527
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) : 0.8950907E+00 (-0.1416583E+00)
number of electron 1023.9999546 magnetization
augmentation part 89.7410224 magnetization
Broyden mixing:
rms(total) = 0.84785E+00 rms(broyden)= 0.84783E+00
rms(prec ) = 0.91260E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6481
2.2779 2.2779 0.8807 0.8807 0.6621 0.3454 0.3454 0.2507 0.2507 0.2293
0.2191 0.1618 0.1618 0.1292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 515.47584224
Ewald energy TEWEN = 267633.60845474
-Hartree energ DENC = -303621.27921728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2094.62217429
PAW double counting = 107437.21286238 -106476.21201542
entropy T*S EENTRO = -0.02516069
eigenvalues EBANDS = -11131.52983107
atomic energy EATOM = 41519.59253924
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2028.53435157 eV
energy without entropy = -2028.50919088 energy(sigma->0) = -2028.52596468
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.2189205E+00 (-0.6793008E-01)
number of electron 1023.9999543 magnetization
augmentation part 89.6653811 magnetization
Broyden mixing:
rms(total) = 0.73089E+00 rms(broyden)= 0.73088E+00
rms(prec ) = 0.80268E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6632
2.4601 2.4601 0.9703 0.9703 0.6941 0.3849 0.3849 0.2525 0.2525 0.2457
0.2457 0.1830 0.1583 0.1583 0.1277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 515.47584224
Ewald energy TEWEN = 267633.60845474
-Hartree energ DENC = -303661.45933451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2095.22786881
PAW double counting = 107649.91367608 -106688.29336432
entropy T*S EENTRO = -0.01188685
eigenvalues EBANDS = -11092.36922646
atomic energy EATOM = 41519.59253924
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2028.31543103 eV
energy without entropy = -2028.30354418 energy(sigma->0) = -2028.31146874
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) : 0.2419867E+00 (-0.4019559E-01)
number of electron 1023.9999545 magnetization
augmentation part 89.6028208 magnetization
Broyden mixing:
rms(total) = 0.53731E+00 rms(broyden)= 0.53731E+00
rms(prec ) = 0.58203E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6717
2.6003 2.6003 1.0337 1.0337 0.6878 0.4484 0.4484 0.2523 0.2523 0.2796
0.2796 0.1938 0.1938 0.1580 0.1580 0.1282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 515.47584224
Ewald energy TEWEN = 267633.60845474
-Hartree energ DENC = -303697.84819827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2095.68059214
PAW double counting = 107739.79370222 -106777.60528609
entropy T*S EENTRO = -0.03495226
eigenvalues EBANDS = -11056.73613830
atomic energy EATOM = 41519.59253924
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2028.07344434 eV
energy without entropy = -2028.03849208 energy(sigma->0) = -2028.06179359
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) : 0.7841180E-01 (-0.1775958E-01)
number of electron 1023.9999545 magnetization
augmentation part 89.5309426 magnetization
Broyden mixing:
rms(total) = 0.45221E+00 rms(broyden)= 0.45221E+00
rms(prec ) = 0.49954E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6777
2.6196 2.6196 1.1316 1.1316 0.6900 0.5593 0.5593 0.3157 0.3157 0.2513
0.2513 0.2268 0.2268 0.1816 0.1568 0.1568 0.1280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 515.47584224
Ewald energy TEWEN = 267633.60845474
-Hartree energ DENC = -303723.10500224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2095.89421695
PAW double counting = 107670.06814236 -106707.38428954
entropy T*S EENTRO = -0.03738471
eigenvalues EBANDS = -11032.10755157
atomic energy EATOM = 41519.59253924
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2027.99503254 eV
energy without entropy = -2027.95764783 energy(sigma->0) = -2027.98257097
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) : 0.4923334E-01 (-0.1520067E-01)
number of electron 1023.9999544 magnetization
augmentation part 89.6152209 magnetization
Broyden mixing:
rms(total) = 0.39269E+00 rms(broyden)= 0.39269E+00
rms(prec ) = 0.43141E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6823
2.6109 2.6109 1.2529 1.2529 0.7124 0.7124 0.6633 0.3408 0.3408 0.2516
0.2516 0.2372 0.2372 0.1830 0.1830 0.1564 0.1564 0.1281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 515.47584224
Ewald energy TEWEN = 267633.60845474
-Hartree energ DENC = -303746.26344469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2096.22675331
PAW double counting = 107720.41850221 -106757.49924916
entropy T*S EENTRO = -0.02606001
eigenvalues EBANDS = -11009.47913705
atomic energy EATOM = 41519.59253924
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2027.94579919 eV
energy without entropy = -2027.91973918 energy(sigma->0) = -2027.93711252
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) : 0.7773449E-01 (-0.1080988E-01)
number of electron 1023.9999544 magnetization
augmentation part 89.6059339 magnetization
Broyden mixing:
rms(total) = 0.31044E+00 rms(broyden)= 0.31044E+00
rms(prec ) = 0.33710E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7018
2.6840 2.6840 1.4234 1.4234 0.8321 0.8321 0.6511 0.3736 0.3736 0.2519
0.2519 0.2681 0.2681 0.2000 0.2000 0.1281 0.1562 0.1562 0.1769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 515.47584224
Ewald energy TEWEN = 267633.60845474
-Hartree energ DENC = -303768.66704398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2096.53059482
PAW double counting = 107754.65580847 -106791.53945111
entropy T*S EENTRO = -0.03000372
eigenvalues EBANDS = -10987.49480539
atomic energy EATOM = 41519.59253924
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2027.86806470 eV
energy without entropy = -2027.83806098 energy(sigma->0) = -2027.85806346
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.3971650E-01 (-0.6104724E-02)
number of electron 1023.9999544 magnetization
augmentation part 89.5750410 magnetization
Broyden mixing:
rms(total) = 0.24226E+00 rms(broyden)= 0.24225E+00
rms(prec ) = 0.26248E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7153
2.8424 2.8424 1.5479 1.5479 0.8929 0.8929 0.6588 0.3957 0.3957 0.2518
0.2518 0.2798 0.2798 0.2164 0.2164 0.1281 0.1560 0.1560 0.1791 0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 515.47584224
Ewald energy TEWEN = 267633.60845474
-Hartree energ DENC = -303794.26209391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2096.80702307
PAW double counting = 107731.73287384 -106768.30163282
entropy T*S EENTRO = -0.03938185
eigenvalues EBANDS = -10962.44197275
atomic energy EATOM = 41519.59253924
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2027.82834820 eV
energy without entropy = -2027.78896636 energy(sigma->0) = -2027.81522092
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) : 0.2773187E-01 (-0.5977541E-02)
number of electron 1023.9999544 magnetization
augmentation part 89.5675777 magnetization
Broyden mixing:
rms(total) = 0.16580E+00 rms(broyden)= 0.16580E+00
rms(prec ) = 0.17931E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7393
3.0765 3.0765 1.6769 1.6769 0.9325 0.9325 0.6479 0.4461 0.4461 0.3272
0.3272 0.2517 0.2517 0.2467 0.2210 0.1281 0.1562 0.1562 0.1881 0.1881
0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 515.47584224
Ewald energy TEWEN = 267633.60845474
-Hartree energ DENC = -303820.16504828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2097.08628121
PAW double counting = 107699.66174530 -106735.90455582
entropy T*S EENTRO = -0.03088022
eigenvalues EBANDS = -10937.12499474
atomic energy EATOM = 41519.59253924
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2027.80061634 eV
energy without entropy = -2027.76973612 energy(sigma->0) = -2027.79032293
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.3378235E-02 (-0.5178554E-02)
number of electron 1023.9999543 magnetization
augmentation part 89.5367384 magnetization
Broyden mixing:
rms(total) = 0.10507E+00 rms(broyden)= 0.10506E+00
rms(prec ) = 0.11801E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7586
4.0244 2.6154 1.7603 1.7603 0.9692 0.9692 0.6102 0.6102 0.5016 0.3437
0.3437 0.2517 0.2517 0.2508 0.2508 0.1996 0.1996 0.1281 0.1786 0.1562
0.1562 0.1576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 515.47584224
Ewald energy TEWEN = 267633.60845474
-Hartree energ DENC = -303844.89733916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2097.32250982
PAW double counting = 107686.10812100 -106722.07052716
entropy T*S EENTRO = -0.03541160
eigenvalues EBANDS = -10912.90142722
atomic energy EATOM = 41519.59253924
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2027.79723810 eV
energy without entropy = -2027.76182650 energy(sigma->0) = -2027.78543423
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) :-0.1454321E-03 (-0.2044626E-02)
number of electron 1023.9999543 magnetization
augmentation part 89.5295642 magnetization
Broyden mixing:
rms(total) = 0.64583E-01 rms(broyden)= 0.64577E-01
rms(prec ) = 0.71163E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7593
4.2590 2.3474 1.9581 1.7933 1.0024 1.0024 0.6966 0.6966 0.5156 0.3671
0.3671 0.2518 0.2518 0.2901 0.2645 0.2182 0.2182 0.1281 0.1870 0.1784
0.1562 0.1562 0.1588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 515.47584224
Ewald energy TEWEN = 267633.60845474
-Hartree energ DENC = -303863.89096316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2097.51091116
PAW double counting = 107693.44035945 -106729.19899645
entropy T*S EENTRO = -0.03406212
eigenvalues EBANDS = -10894.30146863
atomic energy EATOM = 41519.59253924
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2027.79738353 eV
energy without entropy = -2027.76332141 energy(sigma->0) = -2027.78602949
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.5097487E-02 (-0.1653944E-02)
number of electron 1023.9999543 magnetization
augmentation part 89.5247043 magnetization
Broyden mixing:
rms(total) = 0.55103E-01 rms(broyden)= 0.55099E-01
rms(prec ) = 0.58324E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7671
4.3416 2.2840 2.2840 1.8338 1.0182 1.0182 0.7754 0.7754 0.5587 0.3984
0.3984 0.2517 0.2517 0.2997 0.2869 0.2539 0.2102 0.2102 0.1281 0.1840
0.1807 0.1562 0.1562 0.1555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 515.47584224
Ewald energy TEWEN = 267633.60845474
-Hartree energ DENC = -303872.11095197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2097.58167145
PAW double counting = 107711.18181555 -106746.90172028
entropy T*S EENTRO = -0.03444679
eigenvalues EBANDS = -10886.19568520
atomic energy EATOM = 41519.59253924
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2027.80248102 eV
energy without entropy = -2027.76803423 energy(sigma->0) = -2027.79099876
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.6393469E-02 (-0.4126697E-03)
number of electron 1023.9999543 magnetization
augmentation part 89.5320037 magnetization
Broyden mixing:
rms(total) = 0.47812E-01 rms(broyden)= 0.47811E-01
rms(prec ) = 0.49573E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8028
4.9042 2.6916 2.2006 1.8416 1.0257 1.0257 0.8887 0.8887 0.6199 0.4929
0.4316 0.3521 0.3218 0.2517 0.2517 0.2632 0.2442 0.2072 0.2072 0.1281
0.1811 0.1811 0.1562 0.1562 0.1561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 515.47584224
Ewald energy TEWEN = 267633.60845474
-Hartree energ DENC = -303878.85399794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2097.60511359
PAW double counting = 107702.38343461 -106738.06975917
entropy T*S EENTRO = -0.03406770
eigenvalues EBANDS = -10879.51643409
atomic energy EATOM = 41519.59253924
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2027.80887449 eV
energy without entropy = -2027.77480679 energy(sigma->0) = -2027.79751859
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.1118179E-01 (-0.2093249E-03)
number of electron 1023.9999543 magnetization
augmentation part 89.5315922 magnetization
Broyden mixing:
rms(total) = 0.39904E-01 rms(broyden)= 0.39903E-01
rms(prec ) = 0.41137E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8193
5.4984 2.6655 2.1706 1.8426 1.0029 1.0029 1.0210 1.0210 0.6261 0.6261
0.4048 0.4048 0.2517 0.2517 0.3183 0.3183 0.2547 0.2479 0.2067 0.2067
0.1281 0.1810 0.1810 0.1562 0.1562 0.1560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 515.47584224
Ewald energy TEWEN = 267633.60845474
-Hartree energ DENC = -303891.13611751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2097.65208968
PAW double counting = 107666.58013345 -106702.17125039
entropy T*S EENTRO = -0.03414425
eigenvalues EBANDS = -10867.38760348
atomic energy EATOM = 41519.59253924
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2027.82005628 eV
energy without entropy = -2027.78591203 energy(sigma->0) = -2027.80867487
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) :-0.6635725E-02 (-0.1991608E-03)
number of electron 1023.9999543 magnetization
augmentation part 89.5202934 magnetization
Broyden mixing:
rms(total) = 0.41873E-01 rms(broyden)= 0.41873E-01
rms(prec ) = 0.42988E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8194
5.4732 2.4497 2.4497 1.7674 1.4386 1.0079 1.0079 0.9384 0.7231 0.7231
0.4370 0.4370 0.3329 0.3329 0.2517 0.2517 0.2559 0.2559 0.1281 0.2163
0.2095 0.2058 0.1807 0.1807 0.1562 0.1562 0.1560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 515.47584224
Ewald energy TEWEN = 267633.60845474
-Hartree energ DENC = -303899.57347466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2097.70073460
PAW double counting = 107655.40631900 -106690.93714737
entropy T*S EENTRO = -0.03441995
eigenvalues EBANDS = -10859.06553984
atomic energy EATOM = 41519.59253924
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2027.82669201 eV
energy without entropy = -2027.79227206 energy(sigma->0) = -2027.81521869
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.4629153E-02 (-0.1064240E-03)
number of electron 1023.9999543 magnetization
augmentation part 89.5153490 magnetization
Broyden mixing:
rms(total) = 0.35764E-01 rms(broyden)= 0.35764E-01
rms(prec ) = 0.36521E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8044
5.4175 2.5032 2.5032 1.7195 1.5453 1.0156 1.0156 0.8322 0.7756 0.7756
0.4351 0.4351 0.3385 0.3385 0.2517 0.2517 0.2790 0.2790 0.2372 0.1281
0.2149 0.2011 0.2011 0.1819 0.1801 0.1562 0.1562 0.1560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 515.47584224
Ewald energy TEWEN = 267633.60845474
-Hartree energ DENC = -303903.93909348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2097.71916438
PAW double counting = 107663.26826494 -106698.81142870
entropy T*S EENTRO = -0.03474976
eigenvalues EBANDS = -10854.71031476
atomic energy EATOM = 41519.59253924
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2027.83132116 eV
energy without entropy = -2027.79657140 energy(sigma->0) = -2027.81973791
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.1887400E-02 (-0.2354366E-04)
number of electron 1023.9999543 magnetization
augmentation part 89.5173931 magnetization
Broyden mixing:
rms(total) = 0.31700E-01 rms(broyden)= 0.31700E-01
rms(prec ) = 0.32276E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8229
5.5754 2.5993 2.5993 1.7525 1.7525 1.0318 1.0318 0.8868 0.8868 0.6765
0.5791 0.5791 0.4080 0.3620 0.2517 0.2517 0.3127 0.2782 0.2435 0.2435
0.1281 0.2070 0.2070 0.1562 0.1562 0.1560 0.1805 0.1805 0.1897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 515.47584224
Ewald energy TEWEN = 267633.60845474
-Hartree energ DENC = -303905.28441364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2097.72130436
PAW double counting = 107666.03382149 -106701.59092488
entropy T*S EENTRO = -0.03448640
eigenvalues EBANDS = -10853.35534571
atomic energy EATOM = 41519.59253924
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2027.83320856 eV
energy without entropy = -2027.79872216 energy(sigma->0) = -2027.82171310
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.7057654E-02 (-0.3203168E-04)
number of electron 1023.9999543 magnetization
augmentation part 89.5202765 magnetization
Broyden mixing:
rms(total) = 0.22768E-01 rms(broyden)= 0.22768E-01
rms(prec ) = 0.23232E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8460
5.7475 2.7054 2.7054 1.9558 1.9558 1.0198 1.0198 0.9940 0.9940 0.6717
0.6427 0.6427 0.4202 0.4202 0.3319 0.3319 0.2517 0.2517 0.2586 0.2586
0.2376 0.1281 0.2068 0.2068 0.1562 0.1562 0.1560 0.1807 0.1807 0.1902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 515.47584224
Ewald energy TEWEN = 267633.60845474
-Hartree energ DENC = -303912.13421312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2097.74278611
PAW double counting = 107663.81120651 -106699.38005810
entropy T*S EENTRO = -0.03460453
eigenvalues EBANDS = -10846.52221930
atomic energy EATOM = 41519.59253924
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2027.84026622 eV
energy without entropy = -2027.80566168 energy(sigma->0) = -2027.82873137
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.4438290E-02 (-0.3421277E-04)
number of electron 1023.9999543 magnetization
augmentation part 89.5193922 magnetization
Broyden mixing:
rms(total) = 0.16886E-01 rms(broyden)= 0.16886E-01
rms(prec ) = 0.17334E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8503
5.6715 2.8621 2.8621 2.0596 2.0596 1.0804 1.0804 0.9897 0.9897 0.7316
0.6752 0.6752 0.4428 0.4428 0.3349 0.3349 0.2517 0.2517 0.2676 0.2676
0.1281 0.2340 0.2340 0.2064 0.2064 0.1562 0.1562 0.1560 0.1805 0.1805
0.1886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 515.47584224
Ewald energy TEWEN = 267633.60845474
-Hartree energ DENC = -303917.44692130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2097.75839680
PAW double counting = 107659.24924679 -106694.82750778
entropy T*S EENTRO = -0.03398295
eigenvalues EBANDS = -10841.22077227
atomic energy EATOM = 41519.59253924
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2027.84470451 eV
energy without entropy = -2027.81072155 energy(sigma->0) = -2027.83337686
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.2066764E-02 (-0.1466046E-04)
number of electron 1023.9999543 magnetization
augmentation part 89.5185086 magnetization
Broyden mixing:
rms(total) = 0.11510E-01 rms(broyden)= 0.11510E-01
rms(prec ) = 0.11854E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8538
5.7041 3.0045 2.6601 2.5224 1.9533 1.0979 1.0979 0.9991 0.9991 0.8734
0.6994 0.6994 0.4544 0.4544 0.3735 0.3735 0.2517 0.2517 0.3137 0.2751
0.1281 0.2436 0.2436 0.1562 0.1562 0.1560 0.2130 0.2082 0.2082 0.1807
0.1807 0.1885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 515.47584224
Ewald energy TEWEN = 267633.60845474
-Hartree energ DENC = -303920.16695291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2097.76237799
PAW double counting = 107658.06300004 -106693.65824376
entropy T*S EENTRO = -0.03452589
eigenvalues EBANDS = -10838.48926296
atomic energy EATOM = 41519.59253924
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2027.84677127 eV
energy without entropy = -2027.81224538 energy(sigma->0) = -2027.83526264
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.1048064E-02 (-0.8753420E-05)
number of electron 1023.9999543 magnetization
augmentation part 89.5166705 magnetization
Broyden mixing:
rms(total) = 0.92813E-02 rms(broyden)= 0.92812E-02
rms(prec ) = 0.94812E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8743
5.9990 3.2379 2.6355 2.6355 1.9223 1.2546 1.2546 0.9981 0.9981 0.8181
0.8181 0.6540 0.6540 0.4996 0.4234 0.3727 0.2517 0.2517 0.3276 0.3276
0.2653 0.1281 0.2515 0.2404 0.1562 0.1562 0.1560 0.2066 0.2066 0.2021
0.1806 0.1806 0.1881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 515.47584224
Ewald energy TEWEN = 267633.60845474
-Hartree energ DENC = -303922.12829671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2097.76876565
PAW double counting = 107656.00643876 -106691.60392998
entropy T*S EENTRO = -0.03440651
eigenvalues EBANDS = -10836.53322676
atomic energy EATOM = 41519.59253924
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2027.84781933 eV
energy without entropy = -2027.81341282 energy(sigma->0) = -2027.83635050
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.7733009E-03 (-0.4866962E-05)
number of electron 1023.9999543 magnetization
augmentation part 89.5151340 magnetization
Broyden mixing:
rms(total) = 0.76428E-02 rms(broyden)= 0.76428E-02
rms(prec ) = 0.78319E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9153
6.2168 4.3261 2.5401 2.5401 2.0269 1.4911 1.4911 1.0111 1.0111 0.9009
0.9009 0.6812 0.6812 0.4549 0.4549 0.4035 0.2517 0.2517 0.3445 0.3259
0.2953 0.2694 0.1281 0.2438 0.2438 0.1562 0.1562 0.1560 0.2075 0.2075
0.2027 0.1883 0.1806 0.1806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 515.47584224
Ewald energy TEWEN = 267633.60845474
-Hartree energ DENC = -303924.37619610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2097.78001362
PAW double counting = 107653.97686545 -106689.56997012
entropy T*S EENTRO = -0.03428959
eigenvalues EBANDS = -10834.30185212
atomic energy EATOM = 41519.59253924
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2027.84859264 eV
energy without entropy = -2027.81430305 energy(sigma->0) = -2027.83716277
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.7708473E-03 (-0.6500259E-05)
number of electron 1023.9999543 magnetization
augmentation part 89.5138682 magnetization
Broyden mixing:
rms(total) = 0.45526E-02 rms(broyden)= 0.45525E-02
rms(prec ) = 0.47411E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9508
7.1668 4.7468 2.6237 2.4031 2.4031 1.4910 1.4910 1.0168 1.0168 0.9097
0.9097 0.6900 0.6900 0.4885 0.4885 0.4306 0.2517 0.2517 0.3716 0.3467
0.3223 0.2706 0.1281 0.2483 0.2483 0.2389 0.1562 0.1562 0.1560 0.2071
0.2071 0.2015 0.1806 0.1806 0.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 515.47584224
Ewald energy TEWEN = 267633.60845474
-Hartree energ DENC = -303926.31170774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2097.78772790
PAW double counting = 107654.82412232 -106690.42538840
entropy T*S EENTRO = -0.03444508
eigenvalues EBANDS = -10832.36650871
atomic energy EATOM = 41519.59253924
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2027.84936348 eV
energy without entropy = -2027.81491840 energy(sigma->0) = -2027.83788179
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.3009139E-03 (-0.2080348E-05)
number of electron 1023.9999543 magnetization
augmentation part 89.5136559 magnetization
Broyden mixing:
rms(total) = 0.35555E-02 rms(broyden)= 0.35554E-02
rms(prec ) = 0.36592E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9588
7.6112 4.7293 2.8169 2.4210 2.4210 1.4652 1.4652 1.0313 1.0313 0.9414
0.9414 0.7282 0.7282 0.6074 0.4864 0.4184 0.4184 0.2517 0.2517 0.3417
0.3250 0.3074 0.1281 0.2689 0.2631 0.2420 0.2420 0.1562 0.1562 0.1560
0.2072 0.2072 0.2019 0.1806 0.1806 0.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 515.47584224
Ewald energy TEWEN = 267633.60845474
-Hartree energ DENC = -303927.44380617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2097.79424484
PAW double counting = 107655.77120181 -106691.37415161
entropy T*S EENTRO = -0.03441352
eigenvalues EBANDS = -10831.23957596
atomic energy EATOM = 41519.59253924
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2027.84966440 eV
energy without entropy = -2027.81525087 energy(sigma->0) = -2027.83819322
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.1830914E-03 (-0.7616843E-06)
number of electron 1023.9999543 magnetization
augmentation part 89.5136475 magnetization
Broyden mixing:
rms(total) = 0.26429E-02 rms(broyden)= 0.26429E-02
rms(prec ) = 0.27240E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9580
7.7199 4.6806 2.9293 2.3946 2.3946 1.3915 1.3915 1.0328 1.0328 1.0123
1.0123 0.8274 0.8274 0.6273 0.6273 0.4532 0.4532 0.4037 0.2517 0.2517
0.3438 0.3265 0.3029 0.2700 0.1281 0.2456 0.2456 0.2352 0.1562 0.1562
0.1560 0.2072 0.2072 0.2018 0.1806 0.1806 0.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 515.47584224
Ewald energy TEWEN = 267633.60845474
-Hartree energ DENC = -303927.86289315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2097.79690783
PAW double counting = 107656.18226629 -106691.78555792
entropy T*S EENTRO = -0.03447766
eigenvalues EBANDS = -10830.82292909
atomic energy EATOM = 41519.59253924
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2027.84984749 eV
energy without entropy = -2027.81536983 energy(sigma->0) = -2027.83835494
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1738559E-03 (-0.4504768E-06)
number of electron 1023.9999543 magnetization
augmentation part 89.5135705 magnetization
Broyden mixing:
rms(total) = 0.21706E-02 rms(broyden)= 0.21706E-02
rms(prec ) = 0.22559E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9647
7.9227 4.7510 3.0283 2.3717 2.3717 1.5075 1.5075 1.1309 1.0099 1.0099
0.9585 0.9585 0.9344 0.6698 0.6698 0.4552 0.4552 0.4077 0.2517 0.2517
0.3436 0.3326 0.3179 0.1281 0.2718 0.2617 0.2617 0.2421 0.2402 0.1562
0.1562 0.1560 0.2072 0.2072 0.2019 0.1806 0.1806 0.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 515.47584224
Ewald energy TEWEN = 267633.60845474
-Hartree energ DENC = -303928.06425024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2097.79739229
PAW double counting = 107656.45334178 -106692.05700016
entropy T*S EENTRO = -0.03444999
eigenvalues EBANDS = -10830.62189124
atomic energy EATOM = 41519.59253924
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2027.85002134 eV
energy without entropy = -2027.81557136 energy(sigma->0) = -2027.83853801
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.2044957E-03 (-0.5457715E-06)
number of electron 1023.9999543 magnetization
augmentation part 89.5134464 magnetization
Broyden mixing:
rms(total) = 0.16372E-02 rms(broyden)= 0.16372E-02
rms(prec ) = 0.17113E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0022
8.3992 4.7997 3.3162 2.4204 2.4204 1.9554 1.6004 1.6004 1.0185 1.0185
0.9655 0.9655 0.8356 0.6906 0.6906 0.5579 0.4655 0.4433 0.4135 0.2517
0.2517 0.3437 0.3256 0.3080 0.1281 0.2732 0.2680 0.2450 0.2450 0.2341
0.1562 0.1562 0.1560 0.2072 0.2072 0.2018 0.1806 0.1806 0.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 515.47584224
Ewald energy TEWEN = 267633.60845474
-Hartree energ DENC = -303928.31832061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2097.79771399
PAW double counting = 107657.08631774 -106692.69122878
entropy T*S EENTRO = -0.03448637
eigenvalues EBANDS = -10830.36705802
atomic energy EATOM = 41519.59253924
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2027.85022584 eV
energy without entropy = -2027.81573947 energy(sigma->0) = -2027.83873038
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.2146340E-03 (-0.6486138E-06)
number of electron 1023.9999543 magnetization
augmentation part 89.5135794 magnetization
Broyden mixing:
rms(total) = 0.10010E-02 rms(broyden)= 0.10010E-02
rms(prec ) = 0.10734E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0083
8.5251 4.6478 3.6932 2.5546 2.5546 1.9907 1.5901 1.3039 1.0126 1.0126
1.0189 1.0189 0.8632 0.8255 0.7058 0.7058 0.4976 0.4543 0.4543 0.4067
0.2517 0.2517 0.3437 0.3263 0.3091 0.1281 0.2699 0.2561 0.2454 0.2454
0.2347 0.1562 0.1562 0.1560 0.2072 0.2072 0.2018 0.1806 0.1806 0.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 515.47584224
Ewald energy TEWEN = 267633.60845474
-Hartree energ DENC = -303928.58845375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2097.79739908
PAW double counting = 107657.52783232 -106693.13294877
entropy T*S EENTRO = -0.03447020
eigenvalues EBANDS = -10830.09663536
atomic energy EATOM = 41519.59253924
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2027.85044047 eV
energy without entropy = -2027.81597027 energy(sigma->0) = -2027.83895041
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.6788144E-04 (-0.1980454E-06)
number of electron 1023.9999543 magnetization
augmentation part 89.5133998 magnetization
Broyden mixing:
rms(total) = 0.69786E-03 rms(broyden)= 0.69785E-03
rms(prec ) = 0.74634E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0057
8.5178 4.5454 3.8534 2.5776 2.5776 2.0443 1.6251 1.2916 1.2916 1.0187
1.0187 0.9228 0.9228 0.8617 0.6942 0.6942 0.5794 0.4606 0.4418 0.4284
0.2517 0.2517 0.3705 0.3456 0.3240 0.3069 0.2697 0.1281 0.2609 0.2450
0.2450 0.2344 0.1562 0.1562 0.1560 0.2072 0.2072 0.2018 0.1806 0.1806
0.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 515.47584224
Ewald energy TEWEN = 267633.60845474
-Hartree energ DENC = -303928.66106805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2097.79711409
PAW double counting = 107657.35621696 -106692.96007485
entropy T*S EENTRO = -0.03448045
eigenvalues EBANDS = -10830.02505227
atomic energy EATOM = 41519.59253924
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2027.85050836 eV
energy without entropy = -2027.81602790 energy(sigma->0) = -2027.83901487
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.3429664E-04 (-0.1449168E-06)
number of electron 1023.9999543 magnetization
augmentation part 89.5133797 magnetization
Broyden mixing:
rms(total) = 0.68390E-03 rms(broyden)= 0.68389E-03
rms(prec ) = 0.71656E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0137
8.5732 4.4930 4.0454 2.6216 2.6216 2.0509 1.7386 1.5009 1.5009 1.0177
1.0177 0.9605 0.9605 0.8866 0.7029 0.6878 0.6878 0.4840 0.4506 0.4506
0.4008 0.2517 0.2517 0.3440 0.3256 0.3084 0.1281 0.2700 0.1562 0.1562
0.1560 0.2610 0.2449 0.2449 0.1806 0.1806 0.1882 0.2072 0.2072 0.2018
0.2337 0.2225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 515.47584224
Ewald energy TEWEN = 267633.60845474
-Hartree energ DENC = -303928.66609182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2097.79648503
PAW double counting = 107657.16844781 -106692.77178584
entropy T*S EENTRO = -0.03447735
eigenvalues EBANDS = -10830.01995670
atomic energy EATOM = 41519.59253924
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2027.85054265 eV
energy without entropy = -2027.81606530 energy(sigma->0) = -2027.83905020
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.4586012E-04 (-0.1344686E-06)
number of electron 1023.9999543 magnetization
augmentation part 89.5134021 magnetization
Broyden mixing:
rms(total) = 0.48378E-03 rms(broyden)= 0.48378E-03
rms(prec ) = 0.50696E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0457
8.8043 4.6901 4.6901 2.6863 2.6863 2.1106 2.1106 1.4636 1.4636 1.0130
1.0130 1.0209 1.0209 0.8113 0.8113 0.7344 0.6695 0.6695 0.4683 0.4683
0.4412 0.4045 0.2517 0.2517 0.3437 0.3260 0.3079 0.1281 0.2701 0.1562
0.1562 0.1560 0.2597 0.2453 0.2453 0.2347 0.1806 0.1806 0.1882 0.2072
0.2072 0.2018 0.2159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 515.47584224
Ewald energy TEWEN = 267633.60845474
-Hartree energ DENC = -303928.68093943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2097.79557354
PAW double counting = 107657.02685507 -106692.62974564
entropy T*S EENTRO = -0.03447696
eigenvalues EBANDS = -10830.00469130
atomic energy EATOM = 41519.59253924
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2027.85058851 eV
energy without entropy = -2027.81611155 energy(sigma->0) = -2027.83909619
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.3700663E-04 (-0.1318965E-06)
number of electron 1023.9999543 magnetization
augmentation part 89.5133796 magnetization
Broyden mixing:
rms(total) = 0.31910E-03 rms(broyden)= 0.31909E-03
rms(prec ) = 0.32940E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0769
8.9384 5.0643 5.0643 2.7723 2.7723 2.2761 2.2761 1.4273 1.4273 1.1554
1.1554 1.0095 1.0095 0.8844 0.8844 0.7590 0.6969 0.6969 0.6223 0.4665
0.4543 0.4543 0.4038 0.2517 0.2517 0.3438 0.3258 0.3082 0.1281 0.2700
0.1562 0.1562 0.1560 0.2599 0.2453 0.2453 0.2346 0.1806 0.1806 0.1882
0.2072 0.2072 0.2018 0.2162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 515.47584224
Ewald energy TEWEN = 267633.60845474
-Hartree energ DENC = -303928.71818989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2097.79508675
PAW double counting = 107657.03231814 -106692.63417464
entropy T*S EENTRO = -0.03447564
eigenvalues EBANDS = -10829.96802646
atomic energy EATOM = 41519.59253924
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2027.85062552 eV
energy without entropy = -2027.81614988 energy(sigma->0) = -2027.83913364
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.1365959E-04 (-0.7154472E-07)
number of electron 1023.9999543 magnetization
augmentation part 89.5133895 magnetization
Broyden mixing:
rms(total) = 0.18398E-03 rms(broyden)= 0.18398E-03
rms(prec ) = 0.19434E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9151
6.1051 2.7080 2.6146 2.6146 2.2841 2.1331 2.1331 1.4604 1.4604 1.0793
1.0793 1.0963 0.9243 0.9243 0.7471 0.6447 0.6447 0.5234 0.4593 0.4183
0.3976 0.3338 0.3338 0.1277 0.2743 0.2602 0.2602 0.1564 0.1564 0.1555
0.2490 0.1794 0.1794 0.1876 0.2379 0.2283 0.2071 0.2071 0.2014 0.2171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 515.47584224
Ewald energy TEWEN = 267633.60845474
-Hartree energ DENC = -303928.70641647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2097.79441654
PAW double counting = 107657.12957959 -106692.73204981
entropy T*S EENTRO = -0.03447294
eigenvalues EBANDS = -10829.97853229
atomic energy EATOM = 41519.59253924
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2027.85063918 eV
energy without entropy = -2027.81616624 energy(sigma->0) = -2027.83914820
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.4385947E-05 (-0.4863773E-07)
number of electron 1023.9999543 magnetization
augmentation part 89.5133895 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 515.47584224
Ewald energy TEWEN = 267633.60845474
-Hartree energ DENC = -303928.78399287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2097.79452026
PAW double counting = 107657.15520338 -106692.75732020
entropy T*S EENTRO = -0.03447620
eigenvalues EBANDS = -10829.90141415
atomic energy EATOM = 41519.59253924
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2027.85064356 eV
energy without entropy = -2027.81616737 energy(sigma->0) = -2027.83915150
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
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231 -71.7149 232 -70.3297
E-fermi : -2.2387 XC(G=0): -2.6689 alpha+bet : -2.4308
Fermi energy: -2.2386969043
k-point 1 : 0.0000 0.0000 0.0000
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618 1.7397 -0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.194 13.556 0.000 0.000 0.000 -0.000 -0.001 -0.000
13.556 18.025 0.000 0.000 0.000 -0.000 -0.001 -0.000
0.000 0.000 -4.328 0.000 -0.000 8.467 -0.000 0.000
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-0.001 -0.001 -0.000 8.458 0.002 0.000 -18.688 -0.003
-0.000 -0.000 0.000 0.002 8.467 -0.000 -0.003 -18.697
total augmentation occupancy for first ion, spin component: 1
8.257 -3.683 0.007 0.160 -0.010 0.001 0.026 -0.001
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0.007 -0.004 1.816 -0.009 0.001 0.171 -0.002 0.000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 515.47584 515.47584 515.47584
Ewald 296124.80742-88509.77309 60018.24087 -716.55023 1154.48617 -817.64939
Hartree294511.40504-70059.08917 79476.34259 -645.54682 1435.63660 -627.78616
E(xc) -4047.62035 -4074.00873 -4097.77400 -0.68688 7.73224 0.78994
Local ************145890.95136************ 1363.34237 -2636.24150 1435.25997
n-local -404.94301 -507.56729 -398.66951 4.51257 -33.24229 2.21395
augment 951.41502 1048.51613 1001.83149 -3.08272 23.85993 4.81350
Kinetic 14902.71710 15746.44394 15818.51680 -5.36034 12.38596 -5.31864
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 216.2846434 50.9489944 117.3069275 -3.3720542 -35.3828806 -7.6768250
in kB 30.8847017 7.2753408 16.7510249 -0.4815177 -5.0525534 -1.0962242
external PRESSURE = 18.3036891 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 11220.00
direct lattice vectors reciprocal lattice vectors
17.000000000 0.000000000 0.000000000 0.058823529 0.000000000 0.000000000
0.000000000 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000
0.000000000 0.000000000 22.000000000 0.000000000 0.000000000 0.045454545
length of vectors
17.000000000 30.000000000 22.000000000 0.058823529 0.033333333 0.045454545
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.159E+03 -.153E+04 0.347E+03 0.158E+03 0.152E+04 -.347E+03 0.148E+01 0.860E+01 0.278E+00 -.282E-03 -.378E-03 -.159E-03
-.323E+02 -.129E+04 -.239E+02 0.323E+02 0.129E+04 0.234E+02 -.798E+00 0.187E+00 -.671E+00 -.248E-03 -.338E-03 0.134E-03
0.573E+03 -.840E+03 -.119E+04 -.603E+03 0.834E+03 0.119E+04 0.178E+02 0.362E+01 0.951E+00 0.427E-03 -.285E-03 0.356E-03
-.157E+03 -.132E+04 -.520E+03 0.164E+03 0.133E+04 0.502E+03 -.334E+01 0.260E+01 0.422E+01 -.380E-03 -.293E-03 0.301E-03
0.169E+03 -.143E+04 -.374E+03 -.172E+03 0.144E+04 0.364E+03 -.800E+00 0.430E+01 0.104E+00 0.411E-03 -.392E-03 0.398E-03
0.466E+03 -.108E+04 0.560E+03 -.462E+03 0.108E+04 -.555E+03 -.361E+01 -.155E+01 -.436E+01 -.421E-04 -.467E-03 -.712E-03
0.203E+03 -.146E+04 0.545E+03 -.202E+03 0.145E+04 -.540E+03 -.100E+01 0.841E+01 -.483E+01 0.185E-03 -.280E-03 -.495E-03
0.278E+03 -.153E+04 -.175E+03 -.278E+03 0.152E+04 0.172E+03 -.354E+00 0.760E+01 0.354E+01 0.147E-04 0.408E-04 -.301E-03
0.112E+03 -.992E+03 0.128E+03 -.112E+03 0.997E+03 -.130E+03 0.429E+00 -.432E+01 0.690E+00 0.286E-03 -.428E-03 -.548E-03
0.424E+03 -.113E+04 -.704E+03 -.423E+03 0.113E+04 0.700E+03 -.299E+01 0.292E+00 0.293E+01 0.124E-03 -.466E-03 0.355E-03
-.985E+02 -.132E+04 -.301E+03 0.843E+02 0.133E+04 0.290E+03 0.120E+01 0.166E+01 0.406E+01 -.569E-03 -.314E-03 -.103E-03
-.169E+03 -.130E+04 0.256E+03 0.167E+03 0.131E+04 -.262E+03 -.324E+01 0.311E+00 -.288E+01 0.720E-03 -.431E-03 -.471E-03
0.526E+03 -.123E+04 -.226E+03 -.518E+03 0.123E+04 0.224E+03 -.880E+01 0.105E+01 0.196E+01 -.333E-03 -.319E-03 -.235E-03
0.280E+02 -.866E+03 0.108E+04 -.278E+02 0.868E+03 -.107E+04 -.266E+00 -.165E+01 -.534E+01 -.339E-03 -.191E-03 -.205E-03
0.245E+03 -.905E+03 0.980E+03 -.243E+03 0.907E+03 -.975E+03 -.204E+01 -.113E+01 -.518E+01 0.173E-04 -.200E-03 -.318E-03
-.153E+03 -.101E+04 0.958E+03 0.153E+03 0.101E+04 -.954E+03 0.594E+00 -.127E+01 -.416E+01 0.788E-04 -.542E-03 -.543E-03
-.353E+03 -.113E+04 0.888E+03 0.350E+03 0.113E+04 -.884E+03 0.378E+01 0.104E+01 -.808E+01 0.418E-03 -.190E-03 0.476E-04
0.115E+03 -.104E+04 -.965E+03 -.104E+03 0.105E+04 0.966E+03 -.146E+02 -.122E+01 0.657E+01 0.120E-03 -.277E-03 0.297E-03
-.590E+03 -.131E+04 -.478E+03 0.600E+03 0.131E+04 0.477E+03 0.531E+01 0.618E-01 0.689E+01 0.435E-03 -.222E-03 -.585E-03
-.434E+03 -.770E+03 -.122E+04 0.448E+03 0.767E+03 0.122E+04 -.251E+01 0.381E-01 0.253E+01 -.434E-03 -.228E-03 0.198E-03
-.555E+03 -.100E+04 -.103E+04 0.562E+03 0.999E+03 0.104E+04 0.351E+01 -.282E+00 -.823E+00 -.215E-03 -.437E-03 0.388E-03
0.313E+02 -.488E+03 -.149E+04 -.341E+02 0.482E+03 0.151E+04 -.634E+00 -.240E+01 0.354E+01 -.151E-03 0.197E-06 -.828E-04
-.562E+03 -.130E+04 0.165E+03 0.557E+03 0.130E+04 -.165E+03 0.939E+01 -.130E+01 0.144E+00 0.352E-03 -.108E-03 -.501E-03
-----------------------------------------------------------------------------------------------
-.172E+01 -.119E+03 -.152E+02 0.148E-11 -.205E-11 0.230E-11 0.181E+01 0.119E+03 0.153E+02 0.651E-04 -.778E-02 -.501E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84571 9.51059 5.72807 -0.040073 -0.029329 -0.002284
1.74567 9.76098 15.83413 0.061020 0.028803 -0.024883
0.32886 9.75484 15.84725 -0.065372 0.017743 -0.009467
2.42364 9.51213 5.74164 0.038788 0.012416 -0.008391
0.29504 10.74744 5.92012 -0.002623 0.057869 0.005637
2.44861 8.53100 15.72390 0.062115 0.024264 0.026236
3.86785 10.99590 15.65607 0.013323 -0.095181 0.006167
1.72103 8.28705 5.90714 0.009101 -0.029700 0.014117
3.86828 8.53620 15.71727 -0.058911 0.094582 0.026536
1.71318 10.74090 5.89242 -0.007467 0.004474 0.002436
0.30070 8.29035 5.92092 -0.010865 -0.004164 -0.001923
2.45028 10.98928 15.65473 -0.006193 -0.045017 0.023395
3.83883 11.89824 6.28047 0.011943 -0.032509 -0.001558
1.74150 7.35455 15.34368 -0.016337 -0.039332 -0.031383
0.32541 12.13172 15.22107 0.063858 0.059868 -0.005498
2.43072 7.13062 6.34516 0.012796 0.035850 -0.032883
0.32294 7.35107 15.34957 0.021146 -0.058014 -0.025647
2.41869 11.90085 6.30466 -0.017977 0.001225 0.000638
3.85035 7.13170 6.34207 -0.020849 0.016670 -0.012242
1.74391 12.14364 15.21869 -0.054864 0.046272 0.002054
0.30072 12.95310 7.00647 0.023192 0.039148 0.014054
2.44511 6.30579 14.68504 -0.061325 0.004548 -0.010199
3.85579 13.23763 14.64456 0.216470 0.300395 -0.189886
1.72692 6.11333 7.05295 -0.052042 -0.015761 0.019256
3.86316 6.30805 14.68241 0.050948 0.080255 0.032568
1.71761 12.93312 6.99463 -0.020979 -0.007183 -0.012966
0.30717 6.11071 7.05481 0.062512 -0.011045 -0.002694
2.44292 13.20852 14.57924 -0.201492 0.059861 -0.116238
3.84053 13.77126 7.84996 -0.018165 -0.028556 -0.011677
1.73662 5.44836 13.79492 -0.065493 0.035594 0.063679
0.32094 14.03045 13.64913 -0.028507 0.018569 -0.035547
2.43407 5.30074 7.98418 -0.009098 -0.005097 0.005386
0.31613 5.44908 13.79555 0.068090 -0.004336 0.027723
2.42775 13.78383 7.87916 0.009117 0.019094 0.042923
3.85339 5.30363 7.98404 0.011188 -0.017480 0.041077
1.73169 14.08100 13.68802 0.048684 -0.103659 0.123268
0.32298 14.50245 8.92464 -0.131596 0.005588 0.061582
2.44029 4.83242 12.72207 0.019216 -0.044576 -0.079196
3.88752 14.81232 12.68117 0.070005 -0.126429 -0.109751
1.72952 4.73684 9.08702 -0.015966 0.013797 -0.025170
3.85871 4.83216 12.72148 -0.014416 -0.012758 -0.032426
1.73146 14.45648 8.93143 0.058261 -0.030110 -0.010164
0.31120 4.73358 9.08761 0.017813 0.015703 -0.059156
2.43172 14.78029 12.64911 0.209763 0.123521 0.088127
3.86710 14.78114 10.12982 -0.049850 0.062712 -0.020255
1.73196 4.49685 11.53009 0.032641 0.020084 0.061567
0.31139 14.98466 11.36367 0.232622 0.123613 0.014298
2.43651 4.46511 10.29418 0.067496 -0.018638 0.002024
0.31295 4.49692 11.53083 -0.023002 0.001219 0.013816
2.44331 14.89273 10.10320 -0.050624 -0.013316 -0.012140
3.85599 4.46587 10.29377 -0.062256 -0.011635 0.032510
1.74360 15.07460 11.38698 -0.083472 0.008395 -0.095270
8.10516 9.52103 5.75855 -0.034275 -0.026210 -0.009671
5.99003 9.76699 15.83459 0.137304 0.297402 -0.044340
4.57290 9.76845 15.82403 -0.152086 0.000295 -0.013811
6.68335 9.51580 5.73649 0.045967 0.019434 -0.003577
4.55236 10.74057 5.85235 -0.002873 0.052070 0.008087
6.69347 8.53720 15.72606 0.159287 -0.110141 0.016636
8.11732 10.99287 15.70592 0.127963 -0.052616 -0.108866
5.97715 8.28983 5.89654 0.010589 -0.034780 0.018027
8.11443 8.53322 15.73818 -0.156575 0.046511 0.016913
5.97477 10.74697 5.85170 0.003075 0.010507 -0.002786
4.55517 8.28576 5.89183 -0.018153 -0.000779 0.004602
6.69811 10.99769 15.68464 -0.068925 -0.396851 0.054621
8.10871 11.93041 6.28375 0.033848 -0.002345 0.015674
5.98848 7.36238 15.33519 0.026611 -0.015059 -0.023136
4.56564 12.16978 15.25540 0.271884 0.021904 0.117146
6.68322 7.13483 6.34710 0.013633 0.040375 -0.023795
4.57152 7.36103 15.33397 -0.015093 -0.101520 -0.044487
6.67960 11.91960 6.25533 -0.036741 0.005574 0.017783
8.10139 7.13507 6.35216 -0.016037 0.011351 -0.008175
5.99856 12.16793 15.27304 -0.349146 0.237861 -0.157465
4.54297 12.92960 6.94677 0.026751 0.006099 0.021774
6.69372 6.31240 14.68090 -0.029011 0.014399 0.013226
8.12720 13.22302 14.67474 0.352347 0.120120 0.386247
5.97709 6.11855 7.05366 -0.053924 -0.020429 0.013761
8.11167 6.31312 14.68296 0.023378 0.085708 0.046986
5.96509 12.95077 6.91243 -0.044134 -0.031720 -0.019844
4.55722 6.11737 7.05229 0.064604 -0.000502 -0.010217
6.71867 13.23588 14.67998 -1.122596 -0.287659 -0.062123
8.09719 13.90987 7.75600 0.016631 0.186916 0.008756
5.98670 5.45267 13.79214 -0.083918 0.012531 0.031197
4.56924 14.22995 13.87067 -0.709625 -1.323698 -0.819941
6.68287 5.30409 7.98506 -0.007188 -0.005273 0.003422
4.56662 5.45050 13.79243 0.092490 -0.023020 0.011608
6.66970 13.83712 7.77441 -0.058840 0.082983 0.033223
8.10181 5.30103 7.98522 0.016659 -0.015939 0.031186
6.00964 14.23694 13.88669 -1.414074 -2.983952 -1.168301
4.55459 14.42589 8.89660 -0.024520 0.047661 -0.013541
6.69059 4.83491 12.72098 0.011850 -0.033694 -0.066950
8.14299 14.78220 12.69495 0.421315 -1.240898 -0.863900
5.97838 4.74011 9.08724 -0.014719 0.011751 -0.020052
8.10882 4.83702 12.72138 -0.005621 -0.006537 -0.027487
5.99020 14.36711 8.93344 0.017007 0.008708 -0.074848
4.56038 4.74056 9.08697 0.017147 0.014880 -0.052545
6.68520 14.82943 12.70506 -0.357859 -1.034417 -1.166733
8.10615 14.63004 10.15172 0.011477 -0.092230 -0.059125
5.98218 4.49759 11.52952 0.019862 0.018536 0.061640
4.59610 14.77822 11.39306 -0.066880 0.048549 0.069130
6.68588 4.46610 10.29375 0.063304 -0.015211 -0.003888
4.56329 4.49703 11.52952 -0.018495 0.001608 0.017569
6.70947 14.49639 10.18549 0.043317 0.051480 0.122224
8.10545 4.46547 10.29454 -0.059002 -0.010967 0.025348
6.00216 14.62765 11.41777 0.114804 -0.038954 0.053228
12.35207 9.52094 5.80771 -0.032303 -0.006700 -0.002505
10.24042 9.75504 15.88465 0.087629 0.174778 -0.037035
8.82140 9.76160 15.86941 -0.053855 0.064302 0.005781
10.93454 9.52098 5.79607 0.043706 -0.001912 -0.004104
8.81329 10.75237 5.90230 0.033772 0.018593 0.007488
10.94449 8.52404 15.76139 0.129984 -0.043524 0.025388
12.37343 10.97466 15.72435 -0.058892 0.022691 -0.027311
10.22852 8.29355 5.92932 -0.002516 -0.023136 0.012616
12.36640 8.51937 15.76612 -0.109959 0.059163 0.018132
10.23066 10.74968 5.93509 -0.031531 0.007416 -0.000263
8.80874 8.29509 5.92015 -0.007869 0.000095 0.007424
10.95295 10.98177 15.72695 0.060968 -0.294664 0.079429
12.35326 11.91224 6.38430 -0.001301 0.017362 0.022605
10.23724 7.35628 15.35344 0.005751 -0.020218 -0.024678
8.82956 12.15710 15.29883 0.661009 -0.779963 0.309205
10.93287 7.13165 6.35925 0.016441 0.038372 -0.022681
8.81849 7.36025 15.34660 0.001193 -0.112879 -0.046892
10.93644 11.91109 6.37078 -0.000424 -0.008579 0.023611
12.35018 7.12954 6.36157 -0.007556 0.021191 -0.011121
10.25388 12.14208 15.30112 -0.423920 0.091503 -0.128682
8.81237 12.98554 6.92719 0.101283 -0.045321 -0.041116
10.94270 6.31096 14.68908 -0.023488 0.018163 0.013342
12.38152 13.14006 14.57612 -0.199891 0.099345 -0.104330
10.22636 6.11119 7.05666 -0.046825 -0.024687 0.015773
12.36157 6.30851 14.69132 0.026583 0.054541 0.023807
10.23034 12.96947 7.00074 -0.119983 -0.034089 -0.060615
8.80675 6.11556 7.05591 0.052531 0.001991 -0.004750
10.96536 13.16400 14.60992 0.623392 -1.016891 0.429314
12.33703 13.89582 7.83501 -0.136699 -0.027377 -0.057470
10.23600 5.45753 13.79335 -0.090219 0.020489 0.040685
8.84331 14.13175 13.80129 0.181843 -4.539469 -2.831478
10.93279 5.29357 7.98424 -0.013889 -0.007733 0.007120
8.81575 5.45691 13.79253 0.097698 -0.040800 -0.012466
10.93261 13.88624 7.83896 0.133674 0.126718 -0.066335
12.35210 5.29007 7.98410 0.014891 -0.015993 0.033919
10.26053 14.03505 13.74279 0.531671 -2.341053 -1.168992
8.76616 14.57445 8.87940 0.015819 0.031118 0.038792
10.93985 4.83996 12.72180 0.018349 -0.035808 -0.068607
12.39121 14.52655 12.55418 -0.026431 -0.638669 0.423863
10.22776 4.73298 9.08779 -0.009188 0.011175 -0.023423
12.35838 4.83930 12.72241 -0.011537 -0.010754 -0.036534
10.22903 14.73061 8.82422 0.006950 0.043978 0.240900
8.80955 4.73650 9.08746 0.012836 0.011481 -0.048380
10.96123 14.59921 12.60774 -0.147291 -4.271575 -1.063326
12.36534 14.95181 10.10642 -0.223890 -0.902807 -0.667570
10.23190 4.50024 11.53075 0.019155 0.017570 0.053127
8.78876 14.97080 11.37487 0.056992 0.171420 -0.179601
10.93566 4.46340 10.29491 0.065456 -0.016840 -0.003193
8.81312 4.49954 11.53021 -0.012879 0.004464 0.021425
10.93147 14.98265 10.11051 -0.004816 -0.702081 -0.019959
12.35568 4.46184 10.29535 -0.063481 -0.011418 0.036368
10.23976 14.94687 11.39806 -0.176803 -0.999684 -0.408296
16.59275 9.51840 5.78648 -0.056197 -0.031029 -0.000425
14.49654 9.74945 15.87795 0.007957 0.032064 -0.019238
13.07652 9.74912 15.88796 0.012052 -0.019253 0.004939
15.17511 9.52299 5.80520 0.051108 -0.009923 -0.013332
13.05643 10.74803 5.96659 0.049769 -0.009999 -0.004745
15.19952 8.51953 15.75582 0.084440 0.002387 0.020092
16.62413 10.97808 15.67412 -0.022299 -0.059769 0.012234
14.47310 8.29407 5.94235 -0.001627 -0.023632 0.015886
16.62057 8.52254 15.74562 -0.073544 0.043537 0.020004
14.47073 10.75130 5.96272 -0.045261 0.012196 0.000672
13.05569 8.29320 5.94231 -0.003327 -0.014449 0.003035
15.20614 10.97341 15.69281 0.007701 -0.042978 0.017295
16.59285 11.91388 6.34937 -0.000160 -0.053188 -0.019320
14.49014 7.34887 15.35941 -0.030151 -0.020255 -0.020162
13.08323 12.12282 15.26584 0.259774 -0.095958 0.119472
15.18070 7.13102 6.36241 0.026271 0.034666 -0.030666
13.07001 7.35064 15.36068 0.034550 -0.095887 -0.037999
15.17300 11.92426 6.36977 -0.001176 0.004055 0.011632
16.59837 7.13122 6.35753 -0.025340 0.019942 -0.009753
14.50382 12.12292 15.24735 -0.234283 -0.018295 0.047262
13.05340 12.97711 7.02175 0.102755 -0.026172 -0.063367
15.19393 6.30513 14.69167 -0.026612 -0.001337 -0.002963
16.62074 13.15853 14.53723 -0.031095 -0.029186 -0.004814
14.47649 6.10709 7.05711 -0.052491 -0.022207 0.020785
16.61305 6.30393 14.69026 0.026646 0.034350 0.007379
14.47668 12.98849 7.00913 -0.111466 -0.053958 -0.067987
13.05705 6.10661 7.05666 0.054447 -0.006600 -0.004707
15.20694 13.14192 14.54233 0.015424 0.084623 -0.078755
16.60678 13.85357 7.87242 0.062191 -0.015335 -0.003808
14.48586 5.45257 13.79604 -0.073041 0.023804 0.042437
13.09079 13.95163 13.63769 0.408028 -0.572865 0.657749
15.18405 5.29064 7.98434 -0.011818 -0.008768 0.005152
13.06539 5.45509 13.79533 0.079205 -0.014765 0.018711
15.18994 13.90428 7.84867 -0.047965 0.100032 0.132409
16.60333 5.29417 7.98421 0.019526 -0.017372 0.038231
14.50120 13.96215 13.62341 -0.095777 -0.165363 0.023059
13.04790 14.72991 8.81823 -0.109737 -0.003450 -0.261480
15.18951 4.83572 12.72294 0.024483 -0.032046 -0.060908
16.61167 14.62695 12.55694 -0.169017 -0.060928 0.083919
14.47895 4.72816 9.08724 -0.011756 0.014895 -0.019409
16.60838 4.83376 12.72291 -0.023341 -0.010842 -0.036502
14.49378 14.63275 8.86536 0.099684 -0.518988 -0.450592
13.06022 4.72864 9.08713 0.016940 0.012028 -0.045415
15.19925 14.56572 12.53484 0.397547 -0.017423 0.226983
16.61298 14.90298 10.10685 0.353614 0.043544 -0.133260
14.48186 4.49748 11.53139 0.025969 0.017737 0.044056
13.08723 14.84346 11.34851 -0.662772 -0.092953 0.007450
15.18634 4.46043 10.29517 0.054345 -0.016561 0.004905
13.06284 4.49869 11.53127 -0.019801 0.005090 0.019112
15.20126 14.90909 10.08663 -0.087680 0.292636 -0.341359
16.60614 4.46179 10.29484 -0.052748 -0.011069 0.043312
14.49449 14.86831 11.33527 0.860208 0.362556 0.097456
7.48962 17.84902 9.23456 -0.206308 -0.218356 -0.269484
9.66400 18.42347 9.53413 -0.088418 0.390969 0.119408
8.43447 17.13235 11.38516 -0.789980 0.452026 -1.185933
5.54410 15.92390 14.97921 -11.698263 -1.470567 5.888958
8.58354 16.47699 13.81264 3.222539 12.980725 -14.262422
6.37661 17.11935 13.05601 -3.947376 7.063007 -9.782324
3.48137 16.87112 9.75252 0.190354 -0.154191 0.065073
5.16462 18.67548 9.31410 0.127379 -0.364687 0.093557
4.16599 18.50194 11.47407 -0.399242 0.087811 -0.110554
5.75272 16.70764 10.73737 -0.157727 0.378314 -0.619225
3.94113 16.79612 13.33909 -1.966228 0.366513 -1.080880
10.65880 16.73906 12.50198 -12.954626 7.310188 -7.037379
11.57122 17.04397 10.36860 -5.201170 1.980700 -8.801336
2.08718 17.19128 11.87390 -0.013846 0.091660 0.116408
8.14766 16.20753 7.53860 -0.033163 -0.239261 -0.060276
5.71910 16.28259 8.12103 -0.102813 0.244304 -0.045492
10.36350 16.70960 7.97129 -0.125350 -0.090459 -0.143031
12.71424 16.82906 8.30694 0.386666 -0.326442 -4.102083
7.06772 16.14885 14.64040 -3.310561 4.221097 7.525640
12.50455 16.92043 12.15137 14.594595 3.386510 5.173742
9.56017 15.63505 15.03654 11.406910 -2.706693 10.426974
11.25261 16.15541 14.04097 10.166691 -1.769931 10.296751
8.03978 15.21049 15.90010 -3.453883 -9.184076 16.893467
13.84681 17.01661 10.29163 4.812434 0.372078 0.044785
-----------------------------------------------------------------------------------
total drift: 0.090699 0.085151 0.097222
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2027.8506435645 eV
energy without entropy= -2027.8161673660 energy(sigma->0) = -2027.83915150
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.1270658E+03 (-0.1299567E+04)
number of electron 1023.9999599 magnetization
augmentation part 85.8705765 magnetization
free energy = -0.190078487138E+04 energy without entropy= -0.190093478474E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.6265808E+03 (-0.3775182E+03)
number of electron 1023.9999621 magnetization
augmentation part 83.6161490 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1797
0.1797
free energy = -0.252736563366E+04 energy without entropy= -0.252733482119E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.3485526E+03 (-0.1109668E+03)
number of electron 1023.9999587 magnetization
augmentation part 93.1218705 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2882
0.2882 0.2882
free energy = -0.217881305159E+04 energy without entropy= -0.217884718141E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) : 0.1170579E+03 (-0.2879734E+02)
number of electron 1023.9999585 magnetization
augmentation part 91.3158156 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3441
0.3538 0.3392 0.3392
free energy = -0.206175513001E+04 energy without entropy= -0.206168791995E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) :-0.9715259E+01 (-0.1043750E+02)
number of electron 1023.9999574 magnetization
augmentation part 92.8362631 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3165
0.3878 0.3878 0.3953 0.0952
free energy = -0.207147038933E+04 energy without entropy= -0.207148934198E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) : 0.9706805E+01 (-0.2239782E+01)
number of electron 1023.9999589 magnetization
augmentation part 91.4619652 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3358
0.4635 0.4635 0.3561 0.1981 0.1981
free energy = -0.206176358448E+04 energy without entropy= -0.206173118098E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.3243659E+01 (-0.1484315E+01)
number of electron 1023.9999569 magnetization
augmentation part 91.5666584 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4570
0.8642 0.8642 0.3185 0.3185 0.2398 0.1369
free energy = -0.206500724384E+04 energy without entropy= -0.206506729087E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) : 0.9042676E+01 (-0.1553028E+01)
number of electron 1023.9999585 magnetization
augmentation part 91.2569091 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4894
1.0588 1.0588 0.3241 0.3241 0.3144 0.2050 0.1406
free energy = -0.205596456817E+04 energy without entropy= -0.205590018592E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.2498776E+01 (-0.1940551E+01)
number of electron 1023.9999579 magnetization
augmentation part 91.5776431 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4979
1.1889 1.1889 0.3633 0.3633 0.3627 0.1962 0.1834 0.1363
free energy = -0.205346579232E+04 energy without entropy= -0.205343112937E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.1936166E+01 (-0.1117138E+01)
number of electron 1023.9999586 magnetization
augmentation part 90.5026205 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4962
1.2999 1.2999 0.3916 0.3916 0.3884 0.2111 0.2111 0.1360 0.1360
free energy = -0.205152962635E+04 energy without entropy= -0.205154626868E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) : 0.2689768E+01 (-0.5981246E+00)
number of electron 1023.9999589 magnetization
augmentation part 90.0404400 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4820
1.3512 1.3512 0.4264 0.4264 0.3581 0.2475 0.2475 0.1538 0.1497 0.1080
free energy = -0.204883985868E+04 energy without entropy= -0.204886938305E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.7950296E+00 (-0.2771281E+00)
number of electron 1023.9999586 magnetization
augmentation part 90.2394525 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4848
1.4204 1.4204 0.5116 0.5116 0.3277 0.2917 0.2917 0.1562 0.1562 0.1389
0.1059
free energy = -0.204804482913E+04 energy without entropy= -0.204806202804E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.4399198E+00 (-0.1011303E+00)
number of electron 1023.9999588 magnetization
augmentation part 90.3584309 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5049
1.4645 1.4645 0.6495 0.6495 0.3790 0.3365 0.3365 0.2020 0.2020 0.1366
0.1366 0.1021
free energy = -0.204760490932E+04 energy without entropy= -0.204761366405E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.3100174E+00 (-0.1256823E+00)
number of electron 1023.9999589 magnetization
augmentation part 89.8675312 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5215
1.4769 1.4769 0.8489 0.8489 0.4276 0.3635 0.3635 0.2145 0.2145 0.1674
0.1374 0.1374 0.1021
free energy = -0.204729489194E+04 energy without entropy= -0.204727295670E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.4143564E+00 (-0.1503371E+00)
number of electron 1023.9999588 magnetization
augmentation part 89.3014219 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5379
1.7582 1.1574 1.1574 1.0725 0.4523 0.3762 0.3762 0.2428 0.2428 0.1803
0.1429 0.1350 0.1350 0.1019
free energy = -0.204688053559E+04 energy without entropy= -0.204691718653E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) : 0.4640018E+00 (-0.6627955E-01)
number of electron 1023.9999589 magnetization
augmentation part 89.0754862 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5444
1.6340 1.6340 1.0905 1.0905 0.4096 0.4096 0.4318 0.2866 0.2866 0.1887
0.1887 0.1406 0.1406 0.1318 0.1021
free energy = -0.204641653377E+04 energy without entropy= -0.204640280046E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.2152520E+00 (-0.5429514E-01)
number of electron 1023.9999588 magnetization
augmentation part 89.2608411 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5585
1.8693 1.8693 1.0381 1.0381 0.4915 0.4915 0.4116 0.3247 0.3247 0.2064
0.2064 0.1647 0.1021 0.1367 0.1367 0.1237
free energy = -0.204620128174E+04 energy without entropy= -0.204619655287E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.1137479E+00 (-0.2857790E-01)
number of electron 1023.9999589 magnetization
augmentation part 89.3040926 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5815
2.0928 2.0928 1.2023 0.6849 0.6849 0.5552 0.5552 0.3496 0.3496 0.2338
0.2338 0.1736 0.1736 0.1021 0.1369 0.1369 0.1270
free energy = -0.204608753383E+04 energy without entropy= -0.204608447825E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) : 0.4618489E-01 (-0.4288977E-01)
number of electron 1023.9999588 magnetization
augmentation part 88.9011967 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6030
2.3425 2.3425 1.1461 0.8420 0.8420 0.5527 0.5527 0.3596 0.3596 0.2503
0.2503 0.1851 0.1851 0.1021 0.1414 0.1414 0.1352 0.1237
free energy = -0.204604134894E+04 energy without entropy= -0.204603637368E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) : 0.1702375E+00 (-0.2083343E-01)
number of electron 1023.9999589 magnetization
augmentation part 88.7889425 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6240
2.5926 2.5926 1.0236 1.0236 0.8760 0.6953 0.5193 0.3699 0.3699 0.2825
0.2825 0.2049 0.2049 0.1671 0.1021 0.1508 0.1368 0.1368 0.1252
free energy = -0.204587111149E+04 energy without entropy= -0.204586473048E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.4329272E-01 (-0.1062967E-01)
number of electron 1023.9999589 magnetization
augmentation part 88.7329169 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6487
2.9002 2.9002 1.1772 1.1772 0.6840 0.6840 0.6489 0.3765 0.3765 0.3150
0.3150 0.2170 0.2170 0.1778 0.1647 0.1021 0.1407 0.1407 0.1347 0.1240
free energy = -0.204582781876E+04 energy without entropy= -0.204582491209E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) : 0.4697524E-01 (-0.4170724E-02)
number of electron 1023.9999589 magnetization
augmentation part 88.7989926 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6960
3.4761 3.1386 1.3188 1.3188 0.8096 0.6704 0.6704 0.4157 0.4157 0.3472
0.3472 0.2498 0.2498 0.1916 0.1916 0.1021 0.1615 0.1407 0.1407 0.1360
0.1246
free energy = -0.204578084352E+04 energy without entropy= -0.204577809677E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) : 0.1400104E-01 (-0.5251838E-02)
number of electron 1023.9999589 magnetization
augmentation part 88.7940630 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7013
3.3497 3.3497 1.4230 1.4230 0.8868 0.7443 0.7443 0.4416 0.4416 0.3545
0.3545 0.2637 0.2637 0.2047 0.2047 0.1021 0.1735 0.1615 0.1404 0.1404
0.1357 0.1244
free energy = -0.204576684248E+04 energy without entropy= -0.204576986788E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.1412221E-01 (-0.3852011E-02)
number of electron 1023.9999589 magnetization
augmentation part 88.7674245 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6945
3.3227 3.3227 1.5080 1.5080 0.8614 0.8009 0.8009 0.4715 0.4715 0.3629
0.3629 0.2980 0.2980 0.2160 0.2160 0.1760 0.1760 0.1021 0.1561 0.1407
0.1407 0.1359 0.1245
free energy = -0.204575272027E+04 energy without entropy= -0.204575164477E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.7872458E-02 (-0.1308570E-02)
number of electron 1023.9999589 magnetization
augmentation part 88.7632420 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7026
3.7894 2.9577 1.6003 1.6003 0.9054 0.9054 0.7234 0.7234 0.4412 0.3672
0.3672 0.3297 0.3297 0.2331 0.2331 0.1937 0.1937 0.1021 0.1665 0.1582
0.1404 0.1404 0.1356 0.1245
free energy = -0.204574484781E+04 energy without entropy= -0.204574269680E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.4932915E-02 (-0.6723174E-03)
number of electron 1023.9999589 magnetization
augmentation part 88.7661776 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7260
3.9328 3.3460 1.6069 1.6069 1.0022 1.0022 0.8168 0.6206 0.6206 0.4007
0.4007 0.3494 0.3494 0.2615 0.2615 0.2198 0.2029 0.1021 0.1832 0.1245
0.1357 0.1405 0.1405 0.1648 0.1569
free energy = -0.204573991490E+04 energy without entropy= -0.204573603189E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.2321118E-02 (-0.4527347E-03)
number of electron 1023.9999589 magnetization
augmentation part 88.7735296 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7476
4.6355 3.1447 1.7098 1.7098 1.1058 1.1058 0.8008 0.6809 0.6809 0.4071
0.4071 0.3559 0.3559 0.2715 0.2715 0.2225 0.2225 0.1021 0.1960 0.1879
0.1245 0.1357 0.1404 0.1404 0.1645 0.1569
free energy = -0.204573759378E+04 energy without entropy= -0.204573226950E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) : 0.2119491E-02 (-0.2679443E-03)
number of electron 1023.9999589 magnetization
augmentation part 88.7841987 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7587
5.0329 2.8725 1.8738 1.8738 1.1812 1.1812 0.7321 0.7321 0.7371 0.4671
0.3632 0.3632 0.3678 0.3678 0.3005 0.2409 0.2409 0.2070 0.2017 0.1021
0.1837 0.1245 0.1357 0.1404 0.1404 0.1645 0.1570
free energy = -0.204573547429E+04 energy without entropy= -0.204573039832E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) : 0.4572732E-03 (-0.1356485E-03)
number of electron 1023.9999589 magnetization
augmentation part 88.7772904 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7608
4.7062 2.5427 2.5427 1.8057 1.2734 1.2734 0.8447 0.8447 0.6709 0.6709
0.3794 0.3628 0.3628 0.3680 0.3680 0.2585 0.2585 0.2236 0.1021 0.2044
0.1895 0.1870 0.1245 0.1357 0.1404 0.1404 0.1570 0.1644
free energy = -0.204573501701E+04 energy without entropy= -0.204572903736E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.3884816E-03 (-0.1419617E-03)
number of electron 1023.9999589 magnetization
augmentation part 88.7733284 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7764
5.0899 2.7986 2.7986 1.5197 1.5197 1.0102 1.0102 0.7540 0.7540 0.6343
0.6343 0.3848 0.3848 0.3545 0.3545 0.2768 0.2577 0.2244 0.2244 0.1021
0.1245 0.1357 0.1404 0.1404 0.1981 0.1569 0.1643 0.1877 0.1813
free energy = -0.204573540550E+04 energy without entropy= -0.204572944690E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) : 0.2320072E-03 (-0.5881170E-04)
number of electron 1023.9999589 magnetization
augmentation part 88.7676130 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7776
5.2123 2.5392 2.5392 1.9401 1.3872 1.2366 1.2366 0.8171 0.8171 0.6485
0.6485 0.3915 0.3915 0.3566 0.3566 0.2922 0.2922 0.2390 0.2390 0.1021
0.2138 0.2015 0.1245 0.1357 0.1404 0.1404 0.1569 0.1644 0.1832 0.1832
free energy = -0.204573517349E+04 energy without entropy= -0.204572834956E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) : 0.6994844E-04 (-0.3440608E-04)
number of electron 1023.9999589 magnetization
augmentation part 88.7736895 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7866
5.6775 2.5264 2.5264 1.9985 1.5262 1.2576 1.2576 0.8286 0.8286 0.6657
0.6657 0.3876 0.3876 0.3583 0.3583 0.3730 0.2947 0.2506 0.2506 0.2281
0.1021 0.2094 0.1245 0.1404 0.1404 0.1357 0.1988 0.1569 0.1643 0.1850
0.1801
free energy = -0.204573510354E+04 energy without entropy= -0.204572870162E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) : 0.1974560E-04 (-0.2179197E-04)
number of electron 1023.9999589 magnetization
augmentation part 88.7745628 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8029
5.8905 2.6041 2.6041 2.3774 1.4008 1.4008 1.1426 0.8186 0.8186 0.7945
0.6392 0.6392 0.3886 0.3886 0.3573 0.3573 0.3391 0.2836 0.1021 0.2464
0.2411 0.2287 0.1245 0.1357 0.1404 0.1404 0.2049 0.1984 0.1569 0.1644
0.1851 0.1789
free energy = -0.204573508379E+04 energy without entropy= -0.204572822595E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.1508595E-03 (-0.7800437E-05)
number of electron 1023.9999589 magnetization
augmentation part 88.7755966 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7940
5.9721 2.6429 2.6429 2.4041 1.4214 1.4214 1.1056 0.8253 0.8253 0.8417
0.6393 0.6393 0.3896 0.3896 0.3575 0.3575 0.3364 0.2928 0.2621 0.2417
0.2417 0.1021 0.2203 0.1245 0.1357 0.1404 0.1404 0.2046 0.1999 0.1569
0.1644 0.1847 0.1787
free energy = -0.204573523465E+04 energy without entropy= -0.204572849305E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.4879228E-04 (-0.2234143E-05)
number of electron 1023.9999589 magnetization
augmentation part 88.7748537 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8156
5.8642 3.0046 2.3807 2.3807 1.7533 1.3570 1.3570 0.9190 0.9190 0.8471
0.8471 0.6528 0.6528 0.3872 0.3872 0.3576 0.3576 0.3532 0.2848 0.1021
0.2518 0.2384 0.2352 0.1245 0.1357 0.1404 0.1404 0.2136 0.1569 0.1644
0.2029 0.1976 0.1787 0.1850
free energy = -0.204573528345E+04 energy without entropy= -0.204572851135E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.1678201E-03 (-0.1261458E-05)
number of electron 1023.9999589 magnetization
augmentation part 88.7747271 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8180
6.0012 3.0271 2.5185 2.5185 1.6229 1.3866 1.3866 1.0221 1.0221 0.8090
0.8090 0.6481 0.6481 0.4288 0.3885 0.3885 0.3574 0.3574 0.3405 0.2866
0.1021 0.2520 0.2398 0.2341 0.1245 0.1357 0.1404 0.1404 0.2110 0.2015
0.1978 0.1569 0.1644 0.1849 0.1786
free energy = -0.204573545127E+04 energy without entropy= -0.204572873180E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.5375023E-04 (-0.8814798E-06)
number of electron 1023.9999589 magnetization
augmentation part 88.7749147 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8256
6.0800 2.7430 2.5203 2.5203 2.4106 1.3910 1.3910 1.0082 1.0082 0.8097
0.8097 0.7179 0.6468 0.6468 0.3886 0.3886 0.3576 0.3576 0.3430 0.2874
0.2502 0.2502 0.1021 0.2278 0.2278 0.1245 0.1404 0.1404 0.1357 0.2139
0.1569 0.1644 0.2026 0.1960 0.1850 0.1785
free energy = -0.204573550502E+04 energy without entropy= -0.204572874675E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.6802975E-04 (-0.4885271E-06)
number of electron 1023.9999589 magnetization
augmentation part 88.7755144 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8223
5.9615 3.0848 2.5362 2.5362 2.2731 1.4221 1.4221 1.0250 1.0250 0.8123
0.8123 0.6671 0.6671 0.5767 0.5767 0.3874 0.3874 0.3578 0.3578 0.3628
0.2849 0.1021 0.2549 0.2370 0.2370 0.1245 0.1357 0.1404 0.1404 0.2225
0.1569 0.1644 0.2092 0.2008 0.1977 0.1849 0.1786
free energy = -0.204573557305E+04 energy without entropy= -0.204572880532E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.4387797E-04 (-0.3080775E-06)
number of electron 1023.9999589 magnetization
augmentation part 88.7754460 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8447
5.8314 3.1016 3.1016 2.4381 2.4381 1.5341 1.5341 1.1367 1.1367 0.8215
0.8215 0.8046 0.8046 0.6410 0.6410 0.3875 0.3875 0.3577 0.3577 0.3557
0.2907 0.2907 0.1021 0.2470 0.2470 0.1245 0.1357 0.1404 0.1404 0.2285
0.2254 0.1569 0.1644 0.2108 0.2020 0.1969 0.1850 0.1786
free energy = -0.204573561692E+04 energy without entropy= -0.204572885858E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.7512725E-04 (-0.4536739E-06)
number of electron 1023.9999589 magnetization
augmentation part 88.7750388 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8561
5.8333 3.6603 2.7076 2.5381 2.5381 1.5972 1.5972 1.2211 1.2211 0.8693
0.8693 0.8170 0.8170 0.6369 0.6369 0.5394 0.3878 0.3878 0.3577 0.3577
0.3520 0.2842 0.2800 0.1021 0.2508 0.1245 0.1357 0.1404 0.1404 0.2411
0.2326 0.1569 0.1644 0.2188 0.2098 0.2018 0.1970 0.1849 0.1786
free energy = -0.204573569205E+04 energy without entropy= -0.204572895352E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.6256632E-04 (-0.3358166E-06)
number of electron 1023.9999589 magnetization
augmentation part 88.7750833 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8524
5.8268 3.7324 2.7803 2.5727 2.5727 1.5550 1.5550 1.2838 1.2838 0.9099
0.9099 0.8095 0.8095 0.6352 0.6352 0.5835 0.3880 0.3880 0.3577 0.3577
0.3485 0.3485 0.2854 0.2854 0.1021 0.2480 0.2447 0.1245 0.1357 0.1404
0.1404 0.2313 0.1569 0.1644 0.2190 0.2100 0.2019 0.1969 0.1850 0.1786
free energy = -0.204573575462E+04 energy without entropy= -0.204572899716E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1944653E-04 (-0.9726625E-07)
number of electron 1023.9999589 magnetization
augmentation part 88.7751234 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8569
5.7649 3.3626 3.3626 2.5700 2.5700 1.6156 1.4120 1.4120 1.2478 1.0218
1.0218 0.8133 0.8133 0.6842 0.6842 0.6316 0.6316 0.3877 0.3877 0.3577
0.3577 0.3537 0.2858 0.2858 0.1021 0.1245 0.1357 0.1404 0.1404 0.2500
0.2426 0.1569 0.1644 0.2321 0.1786 0.1849 0.1970 0.2019 0.2096 0.2200
0.2182
free energy = -0.204573577406E+04 energy without entropy= -0.204572901995E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.1966912E-04 (-0.7517024E-07)
number of electron 1023.9999589 magnetization
augmentation part 88.7750409 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8715
5.6108 4.0939 3.2452 2.5219 2.5219 1.9260 1.5090 1.5090 1.1569 1.1569
1.0146 0.8233 0.8233 0.7503 0.7503 0.6331 0.6331 0.3877 0.3877 0.4189
0.3577 0.3577 0.3541 0.2856 0.2856 0.1021 0.1245 0.1357 0.1404 0.1404
0.2505 0.2420 0.1569 0.1644 0.2322 0.1786 0.1849 0.2201 0.2106 0.1969
0.2020 0.2047
free energy = -0.204573579373E+04 energy without entropy= -0.204572903995E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1968477E-04 (-0.9074167E-07)
number of electron 1023.9999589 magnetization
augmentation part 88.7750379 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9018
5.4586 5.4586 3.1450 2.4917 2.4917 2.3257 1.5745 1.5745 1.2067 1.2067
0.8978 0.8210 0.8210 0.8357 0.8357 0.6289 0.6289 0.6007 0.3877 0.3877
0.3577 0.3577 0.3537 0.2909 0.2872 0.1021 0.2672 0.1245 0.1357 0.1404
0.1404 0.2495 0.2426 0.2320 0.1569 0.1644 0.1786 0.1850 0.2196 0.2100
0.1969 0.2021 0.2040
free energy = -0.204573581342E+04 energy without entropy= -0.204572906225E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.1249083E-04 (-0.8702182E-07)
number of electron 1023.9999589 magnetization
augmentation part 88.7749951 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9250
5.9735 5.9735 2.7461 2.7461 2.5582 2.5582 1.5776 1.5776 1.2435 1.2435
0.9725 0.9725 0.8106 0.8106 0.7728 0.7263 0.6305 0.6305 0.3877 0.3877
0.4215 0.3577 0.3577 0.3530 0.2854 0.2854 0.1021 0.1245 0.1357 0.1404
0.1404 0.2577 0.2472 0.2443 0.1569 0.1644 0.2317 0.1786 0.1849 0.2196
0.2102 0.1969 0.2022 0.2022
free energy = -0.204573582591E+04 energy without entropy= -0.204572907299E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.6388022E-05 (-0.4723029E-07)
number of electron 1023.9999589 magnetization
augmentation part 88.7749951 magnetization
free energy = -0.204573583230E+04 energy without entropy= -0.204572907972E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
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226 -70.2525 227 -71.0007 228 -70.0775 229 -70.8605 230 -70.6312
231 -69.7798 232 -70.2620
E-fermi : -2.2874 XC(G=0): -2.7089 alpha+bet : -2.4308
Fermi energy: -2.2874160428
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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FORCE on cell =-STRESS in cart. coord. units (eV):
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Alpha Z 515.47584 515.47584 515.47584
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Hartree290859.58181-70322.87396 78616.24628 -473.87494 1889.21257 -502.79378
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-----------------------------------------------------------------------------------------------
-.145E+01 -.853E+02 -.506E+01 -.341E-12 -.343E-10 0.114E-12 0.153E+01 0.854E+02 0.520E+01 -.894E-02 -.188E-01 -.519E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84378 9.50918 5.72796 0.117510 0.131942 -0.011817
1.74862 9.76237 15.83293 -0.172604 0.026405 -0.009424
0.32571 9.75570 15.84679 0.144360 -0.035938 -0.010397
2.42551 9.51273 5.74123 -0.121931 -0.001032 0.004743
0.29491 10.75023 5.92039 -0.081439 -0.162590 -0.026457
2.45161 8.53217 15.72517 -0.132540 -0.088784 -0.012688
3.86849 10.99131 15.65637 0.017382 0.290358 -0.043491
1.72147 8.28561 5.90782 -0.002112 0.048510 -0.016230
3.86544 8.54076 15.71855 0.113782 -0.350191 -0.037095
1.71282 10.74111 5.89254 0.053733 -0.011691 -0.005019
0.30018 8.29015 5.92082 -0.005073 -0.015063 0.012694
2.44998 10.98711 15.65585 -0.031495 0.102279 -0.053922
3.83941 11.89667 6.28040 -0.060357 0.038851 0.022180
1.74071 7.35266 15.34217 0.104890 0.097981 0.037364
0.32849 12.13461 15.22080 -0.196731 -0.240856 0.136311
2.43134 7.13235 6.34357 -0.122054 -0.089230 0.058290
0.32396 7.34827 15.34833 -0.140737 0.141971 0.049446
2.41783 11.90091 6.30469 0.052864 -0.020968 -0.001586
3.84935 7.13250 6.34148 0.124022 -0.029150 0.018964
1.74126 12.14588 15.21879 0.084162 0.036560 0.026500
0.30184 12.95499 7.00715 -0.081138 -0.056713 -0.054810
2.44215 6.30601 14.68455 0.143614 0.070224 0.035600
3.86623 13.25212 14.63540 -1.871810 -1.540926 1.131691
1.72441 6.11257 7.05388 0.171439 0.061080 -0.071102
3.86562 6.31192 14.68399 -0.116142 -0.137784 -0.121753
1.71660 12.93277 6.99401 0.093642 0.100670 0.082327
0.31018 6.11018 7.05468 -0.177125 0.023164 -0.016709
2.43320 13.21141 14.57363 0.725441 -0.286510 0.485151
3.83965 13.76988 7.84939 0.046314 0.000310 0.075344
1.73346 5.45008 13.79799 0.181570 -0.163445 -0.184263
0.31957 14.03135 13.64742 0.112128 -0.174480 0.195863
2.43363 5.30050 7.98444 -0.004279 0.003465 0.017493
0.31941 5.44887 13.79689 -0.190843 -0.044434 -0.052215
2.42819 13.78475 7.88123 -0.026007 -0.117740 -0.136537
3.85393 5.30278 7.98602 0.022565 0.049568 -0.068661
1.73404 14.07600 13.69397 -0.249026 0.412797 -0.591077
0.31663 14.50272 8.92761 0.498981 -0.135119 -0.253641
2.44122 4.83027 12.71825 -0.131293 0.110255 0.238912
3.89090 14.80622 12.67588 -0.449116 0.184732 -0.347620
1.72875 4.73750 9.08581 0.126704 -0.013204 0.056889
3.85802 4.83154 12.71992 0.134137 0.032665 0.067897
1.73427 14.45502 8.93094 -0.091637 0.086085 0.083281
0.31206 4.73433 9.08475 -0.118991 -0.046577 0.162829
2.44184 14.78625 12.65336 -0.521189 -0.276064 -0.171978
3.86469 14.78416 10.12884 0.123306 -0.195437 0.184373
1.73354 4.49781 11.53306 -0.039647 -0.021024 -0.124855
0.32261 14.99062 11.36436 -0.631016 -0.025415 -0.060038
2.43976 4.46421 10.29428 -0.191435 -0.002682 -0.016807
0.31184 4.49698 11.53150 0.037409 0.015384 0.020235
2.44086 14.89208 10.10262 -0.063955 -0.090722 -0.147786
3.85299 4.46530 10.29534 0.197781 -0.005899 -0.111792
1.73958 15.07501 11.38238 0.504877 -0.026003 0.401212
8.10351 9.51977 5.75808 0.113866 0.074087 -0.009525
5.99665 9.78134 15.83245 -0.443554 -1.035144 0.024409
4.56556 9.76847 15.82336 0.458169 0.152094 -0.005792
6.68557 9.51674 5.73631 -0.103516 -0.026663 -0.003351
4.55222 10.74308 5.85274 -0.054196 -0.141849 -0.021206
6.70116 8.53189 15.72686 -0.451251 0.315215 0.072446
8.12349 10.99033 15.70067 -0.144624 -0.817829 0.274682
5.97766 8.28815 5.89741 -0.003418 0.081513 -0.013852
8.10688 8.53546 15.73899 0.514160 -0.282119 -0.020152
5.97492 10.74748 5.85156 0.046502 0.011390 0.008678
4.55429 8.28572 5.89205 0.016790 -0.034821 0.015557
6.69478 10.97854 15.68728 0.084694 1.485865 -0.397276
8.11034 11.93029 6.28450 -0.090221 -0.090210 -0.030661
5.98977 7.36165 15.33407 0.013253 0.008099 -0.005359
4.57876 12.17084 15.26106 -0.871064 -0.013166 -0.031201
6.68387 7.13678 6.34596 -0.108363 -0.096250 0.061170
4.57080 7.35613 15.33182 -0.023685 0.320695 0.129589
6.67783 11.91987 6.25619 0.121463 -0.048341 -0.010440
8.10062 7.13562 6.35176 0.114889 -0.014412 0.019281
5.98172 12.17941 15.26544 -0.056432 -2.199837 1.214893
4.54426 12.92989 6.94782 -0.070524 -0.024087 0.005798
6.69232 6.31310 14.68154 0.063342 0.007798 -0.011565
8.14419 13.22881 14.69338 -1.260308 0.189958 0.716639
5.97449 6.11756 7.05432 0.177532 0.059720 -0.067538
8.11279 6.31725 14.68523 -0.027544 -0.219787 -0.172943
5.96296 12.94924 6.91148 0.055961 0.166513 0.071481
4.56034 6.11734 7.05180 -0.188505 0.002696 -0.002200
6.66451 13.22200 14.67699 2.101838 0.835163 -0.434455
8.09799 13.91889 7.75642 0.113581 -0.138503 -0.183786
5.98265 5.45327 13.79364 0.260949 -0.106613 -0.102523
4.53500 14.16609 13.83112 1.038193 0.768503 -0.648348
6.68253 5.30383 7.98522 -0.008019 -0.000483 0.015088
4.57108 5.44939 13.79299 -0.252352 -0.009639 -0.000107
6.66686 13.84112 7.77601 0.100246 -0.013798 -0.180149
8.10261 5.30026 7.98673 0.003640 0.038482 -0.052530
5.94142 14.09298 13.83033 2.123907 1.689614 -1.707135
4.55341 14.42819 8.89595 -0.013093 -0.084581 -0.002202
6.69116 4.83329 12.71775 -0.111470 0.093238 0.188358
8.16331 14.72234 12.65327 -1.323224 -0.965664 0.731281
5.97767 4.74068 9.08627 0.126921 -0.007576 0.044447
8.10855 4.83670 12.72005 0.110163 0.020094 0.039599
5.99102 14.36753 8.92983 -0.167969 0.192108 0.316724
4.56121 4.74127 9.08444 -0.126957 -0.037102 0.139664
6.66793 14.77953 12.64877 1.471723 -1.948810 3.053686
8.10670 14.62559 10.14886 -0.379258 -0.073097 -0.103179
5.98314 4.49849 11.53250 -0.011115 -0.020203 -0.127807
4.59288 14.78057 11.39639 0.067003 -0.040880 -0.551014
6.68893 4.46537 10.29356 -0.186092 -0.004174 0.001428
4.56240 4.49711 11.53037 0.020281 0.009413 0.003357
6.71156 14.49888 10.19139 0.299648 -0.041814 -0.646166
8.10260 4.46494 10.29577 0.188703 -0.006566 -0.092479
6.00770 14.62577 11.42033 -0.883048 -0.134182 -0.886890
12.35051 9.52061 5.80759 0.134326 -0.001234 -0.007053
10.24465 9.76347 15.88287 -0.172177 -0.674505 0.061816
8.81881 9.76470 15.86969 0.152972 -0.182084 -0.026029
10.93665 9.52089 5.79587 -0.137128 0.020078 -0.007228
8.81492 10.75327 5.90266 -0.172852 -0.033201 0.002811
10.95076 8.52194 15.76261 -0.377842 0.106155 0.027520
12.37058 10.97575 15.72303 0.446755 -0.267782 0.087493
10.22840 8.29243 5.92993 0.046350 0.047371 -0.003198
12.36109 8.52223 15.76699 0.388024 -0.277569 -0.034167
10.22914 10.75004 5.93508 0.202463 -0.033684 0.017618
8.80836 8.29509 5.92051 -0.032737 -0.027344 0.012219
10.95589 10.96755 15.73078 -0.431695 0.836243 -0.211558
12.35320 11.91308 6.38539 0.090367 -0.129488 -0.051287
10.23751 7.35530 15.35225 0.101109 0.032802 0.016154
8.86145 12.11947 15.31375 -1.759435 1.185589 -0.267667
10.93367 7.13350 6.35816 -0.114653 -0.095343 0.059390
8.81855 7.35480 15.34434 -0.103636 0.353912 0.140585
10.93642 11.91068 6.37192 -0.072771 -0.028064 -0.009437
12.34981 7.13057 6.36104 0.095078 -0.044378 0.029310
10.23343 12.14649 15.29491 1.967447 -2.263526 1.071317
8.81726 12.98335 6.92521 -0.357729 0.289425 0.152785
10.94157 6.31184 14.68972 0.025845 0.020305 -0.009984
12.37188 13.14486 14.57109 1.746562 -1.830756 1.492962
10.22410 6.10999 7.05742 0.161776 0.072591 -0.076383
12.36285 6.31114 14.69246 -0.024278 -0.106761 -0.086881
10.22455 12.96782 6.99782 0.469356 0.164697 0.128276
8.80928 6.11565 7.05568 -0.149619 0.001695 -0.006860
10.99543 13.11494 14.63063 -1.505203 1.173838 -0.611010
12.33044 13.89450 7.83224 0.359980 -0.046042 -0.323837
10.23164 5.45852 13.79531 0.290349 -0.128540 -0.131742
8.85208 13.91276 13.66469 -0.050365 1.633005 -0.413662
10.93212 5.29320 7.98458 0.009207 0.001506 0.008589
8.82046 5.45494 13.79193 -0.286327 0.046100 0.067920
10.93906 13.89235 7.83576 -0.709255 -0.149011 -0.119141
12.35282 5.28930 7.98574 0.003879 0.036745 -0.049903
10.28618 13.92211 13.68639 -1.649241 -0.784196 0.035648
8.76692 14.57595 8.88127 -0.077560 -0.030048 -0.018727
10.94073 4.83823 12.71849 -0.131690 0.099371 0.196093
12.38993 14.49574 12.57463 -1.118367 0.059082 -0.658095
10.22732 4.73352 9.08666 0.104394 -0.016310 0.057566
12.35783 4.83878 12.72065 0.124921 0.035557 0.080945
10.22937 14.73273 8.83584 -0.107051 -0.354128 -0.824187
8.81017 4.73705 9.08512 -0.104646 -0.033690 0.122535
10.95413 14.39314 12.55644 0.784660 1.279134 -1.132310
12.35454 14.90825 10.07422 -0.215002 -0.323452 1.312813
10.23283 4.50108 11.53332 -0.006555 -0.019301 -0.114058
8.79151 14.97907 11.36621 -0.068839 -1.962545 -0.432842
10.93882 4.46259 10.29476 -0.192198 -0.004927 -0.006376
8.81249 4.49975 11.53125 0.008575 0.006896 -0.018381
10.93124 14.94878 10.10955 0.337628 0.080186 -0.247114
12.35262 4.46129 10.29711 0.199129 -0.008272 -0.112920
10.23123 14.89864 11.37836 0.710775 -0.076636 1.007347
16.59004 9.51690 5.78646 0.165220 0.116709 -0.012494
14.49693 9.75100 15.87702 0.057173 -0.064338 0.004463
13.07711 9.74819 15.88820 -0.124143 0.160547 -0.041954
15.17757 9.52251 5.80456 -0.187470 0.013302 -0.001070
13.05883 10.74755 5.96636 -0.237881 0.042974 0.022233
15.20359 8.51964 15.75679 -0.259027 -0.065530 -0.010547
16.62305 10.97520 15.67471 0.130676 0.226643 -0.073765
14.47302 8.29293 5.94312 0.052388 0.037292 -0.009096
16.61702 8.52464 15.74659 0.214800 -0.141175 -0.017379
14.46854 10.75189 5.96275 0.207298 -0.043783 -0.001928
13.05553 8.29250 5.94245 -0.034903 0.025712 0.000825
15.20651 10.97134 15.69364 -0.205211 0.073101 -0.035197
16.59284 11.91131 6.34844 0.033125 0.152033 0.073361
14.48869 7.34789 15.35844 0.196723 0.038749 0.017494
13.09576 12.11819 15.27161 -0.934799 0.241780 -0.056732
15.18197 7.13269 6.36093 -0.152728 -0.101508 0.064622
13.07168 7.34601 15.35885 -0.196828 0.261738 0.107549
15.17294 11.92446 6.37034 -0.090403 -0.068052 -0.024644
16.59715 7.13218 6.35706 0.140416 -0.045736 0.026255
14.49252 12.12204 15.24963 0.840247 -0.001785 0.017717
13.05835 12.97584 7.01870 -0.349784 -0.008712 -0.054162
15.19265 6.30507 14.69153 0.029089 0.049317 0.016844
16.61924 13.15713 14.53700 0.071414 0.165687 -0.134802
14.47396 6.10602 7.05811 0.183637 0.066630 -0.075921
16.61434 6.30559 14.69062 -0.045374 -0.026411 -0.025361
14.47130 12.98588 7.00585 0.308595 0.165641 0.065631
13.05968 6.10629 7.05643 -0.160825 0.009327 -0.009144
15.20769 13.14600 14.53853 -0.082083 -0.323198 0.225962
16.60978 13.85283 7.87224 -0.123160 0.051679 0.071439
14.48234 5.45372 13.79809 0.229181 -0.114572 -0.119441
13.11048 13.92399 13.66942 -1.318771 1.204838 -0.644118
15.18348 5.29022 7.98459 0.003110 0.004722 0.014354
13.06921 5.45438 13.79624 -0.236314 -0.026058 -0.026751
15.18763 13.90910 7.85506 0.377095 -0.755241 -0.896178
16.60427 5.29333 7.98605 -0.003127 0.040683 -0.062482
14.49658 13.95417 13.62452 1.378245 -0.061195 0.173575
13.04261 14.72975 8.80562 0.141900 -0.017030 -0.420318
15.19069 4.83418 12.72000 -0.143977 0.081870 0.162645
16.60352 14.62401 12.56098 1.054176 0.054752 -0.046426
14.47838 4.72888 9.08630 0.106553 -0.014606 0.052534
16.60725 4.83324 12.72115 0.147098 0.033734 0.079430
14.49859 14.60771 8.84362 -0.679199 0.473043 0.801552
13.06104 4.72922 9.08494 -0.118781 -0.033359 0.133972
15.21843 14.56488 12.54579 -0.670215 -0.074310 0.181437
16.63004 14.90508 10.10043 -0.320132 0.182810 0.143346
14.48311 4.49834 11.53352 -0.030027 -0.010433 -0.077191
13.05526 14.83898 11.34887 1.304580 0.867967 0.229789
15.18896 4.45963 10.29541 -0.149345 -0.001145 -0.019681
13.06189 4.49893 11.53219 0.026252 0.010901 -0.007429
15.19703 14.92321 10.07016 0.576619 0.381025 0.065603
16.60359 4.46125 10.29693 0.172548 -0.003626 -0.136339
14.53599 14.88580 11.33997 -2.308734 0.439813 -0.264839
7.47967 17.83849 9.22156 -1.038429 0.239772 -0.894851
9.65974 18.44234 9.53989 -1.753251 3.048867 -0.779664
8.39636 17.15416 11.32795 -11.599916 1.792284 -15.859828
4.97974 15.85296 15.26331 -3.117566 -0.227603 -0.158716
8.73900 17.10321 13.12458 -4.650457 -0.384484 16.985706
6.18617 17.46009 12.58408 0.963523 1.683199 5.381454
3.49055 16.86368 9.75566 -0.925363 -0.186945 -0.417007
5.17076 18.65788 9.31861 0.138972 0.249945 -0.713728
4.14673 18.50617 11.46874 -0.676989 1.026774 -0.397674
5.74511 16.72589 10.70750 -0.601373 -1.392169 -2.819834
3.84628 16.81380 13.28694 0.580840 -0.461461 1.822758
10.03383 17.09173 12.16248 19.346897 0.071266 1.810714
11.32030 17.13952 9.94400 4.702217 -1.237669 5.105729
2.08651 17.19570 11.87951 -0.997591 -0.021313 -0.535600
8.14606 16.19599 7.53569 -0.292998 -0.603040 -0.520654
5.71414 16.29437 8.11884 0.029681 0.097539 -0.251064
10.35745 16.70524 7.96439 -1.253992 -0.709243 -3.309160
12.73289 16.81331 8.10904 2.038470 -0.647060 -0.976358
6.90801 16.35248 15.00345 3.282543 -0.139971 0.568980
13.20863 17.08381 12.40097 -1.630153 -0.752031 -0.559040
10.11047 15.50447 15.53956 -2.961084 -0.384851 0.205171
11.74307 16.07003 14.53771 1.550866 0.944564 -1.505808
7.87315 14.76742 16.71508 1.316623 0.982452 -3.070319
14.07897 17.03456 10.29379 -0.627967 0.184853 -0.208360
-----------------------------------------------------------------------------------
total drift: 0.072396 0.072951 0.088514
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2045.7358322972 eV
energy without entropy= -2045.7290797162 energy(sigma->0) = -2045.73358144
d Force = 0.4006781E+02[-0.362E+02, 0.116E+03] d Energy = 0.1788519E+02 0.222E+02
d Force = 0.5044935E+04[ 0.389E+04, 0.620E+04] d Ewald = 0.4919636E+04 0.125E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: -17.885189 1 .order -40.067814 -116.367128 36.231500
(g-gl).g = 0.116E+03 g.g = 0.116E+03 gl.gl = 0.000E+00
g(Force) = 0.116E+03 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.54640 (harmonic = 0.76257) maximal distance =0.44530731
next E = -2056.023465 (d E = -28.17282)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.3951250E+00 (-0.4527734E+03)
number of electron 1023.9999512 magnetization
augmentation part 88.2103745 magnetization
free energy = -0.204613095086E+04 energy without entropy= -0.204614068341E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.3194714E+02 (-0.1577287E+02)
number of electron 1023.9999495 magnetization
augmentation part 87.7619727 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1666
0.1666
free energy = -0.207807808878E+04 energy without entropy= -0.207807956437E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.1742690E+02 (-0.3599042E+01)
number of electron 1023.9999505 magnetization
augmentation part 88.3044782 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2600
0.2701 0.2500
free energy = -0.206065118608E+04 energy without entropy= -0.206066694717E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.2071179E+01 (-0.1338032E+01)
number of electron 1023.9999503 magnetization
augmentation part 88.0624550 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3596
0.5928 0.3321 0.1539
free energy = -0.205858000720E+04 energy without entropy= -0.205854163236E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.6867597E-01 (-0.1140253E+01)
number of electron 1023.9999513 magnetization
augmentation part 88.1210394 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4298
0.9665 0.3077 0.3077 0.1374
free energy = -0.205851133124E+04 energy without entropy= -0.205848414381E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.5781174E+00 (-0.8386749E+00)
number of electron 1023.9999505 magnetization
augmentation part 88.3367888 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5692
1.8079 0.3766 0.3766 0.1426 0.1426
free energy = -0.205908944862E+04 energy without entropy= -0.205912080535E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) :-0.1123311E+00 (-0.1151039E+01)
number of electron 1023.9999506 magnetization
augmentation part 88.5654031 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5985
2.2629 0.4958 0.2839 0.2839 0.1429 0.1218
free energy = -0.205920177975E+04 energy without entropy= -0.205922496836E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.2160126E+01 (-0.5504154E+00)
number of electron 1023.9999506 magnetization
augmentation part 88.3378971 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6113
2.4319 0.7329 0.3352 0.3352 0.1793 0.1400 0.1248
free energy = -0.205704165392E+04 energy without entropy= -0.205695561297E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.3246863E+00 (-0.3327055E+00)
number of electron 1023.9999511 magnetization
augmentation part 88.2678898 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5749
2.3197 0.9021 0.3593 0.3593 0.2292 0.1680 0.1396 0.1223
free energy = -0.205671696764E+04 energy without entropy= -0.205672600472E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) : 0.4716976E+00 (-0.1387000E+00)
number of electron 1023.9999508 magnetization
augmentation part 88.1953532 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5291
2.2967 0.9159 0.3630 0.3630 0.2582 0.1752 0.1463 0.1217 0.1217
free energy = -0.205624527003E+04 energy without entropy= -0.205623654678E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.1722562E+00 (-0.2580165E-01)
number of electron 1023.9999508 magnetization
augmentation part 88.1856034 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5114
2.3064 0.8558 0.4127 0.4127 0.3444 0.2192 0.1757 0.1199 0.1338 0.1338
free energy = -0.205607301385E+04 energy without entropy= -0.205604803569E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.1743832E-01 (-0.6706071E-02)
number of electron 1023.9999508 magnetization
augmentation part 88.1967800 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5351
2.3953 0.6906 0.6906 0.6932 0.3281 0.3281 0.2058 0.1741 0.1389 0.1232
0.1177
free energy = -0.205605557553E+04 energy without entropy= -0.205602856608E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.2468153E-02 (-0.6432450E-02)
number of electron 1023.9999508 magnetization
augmentation part 88.2832224 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6002
2.2746 1.1826 1.1826 0.8805 0.3581 0.3581 0.2400 0.1738 0.1738 0.1376
0.1236 0.1165
free energy = -0.205605310737E+04 energy without entropy= -0.205602476459E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.1602878E-01 (-0.1525903E-01)
number of electron 1023.9999507 magnetization
augmentation part 88.1857086 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6113
2.1669 1.8061 1.0292 1.0292 0.3662 0.3662 0.2608 0.2106 0.1783 0.1561
0.1378 0.1233 0.1163
free energy = -0.205606913615E+04 energy without entropy= -0.205603004820E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.5141930E-01 (-0.9880414E-02)
number of electron 1023.9999508 magnetization
augmentation part 88.1564394 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6132
2.0683 2.0683 1.0725 1.0725 0.4045 0.3710 0.3710 0.2502 0.2039 0.1730
0.1527 0.1370 0.1236 0.1163
free energy = -0.205601771686E+04 energy without entropy= -0.205597809690E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.3544645E-02 (-0.2188320E-02)
number of electron 1023.9999508 magnetization
augmentation part 88.2290306 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6232
2.3476 2.0138 1.0856 1.0856 0.6852 0.3717 0.3717 0.2662 0.2297 0.1808
0.1808 0.1523 0.1372 0.1235 0.1163
free energy = -0.205601417221E+04 energy without entropy= -0.205597468912E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.1582125E-02 (-0.1284458E-02)
number of electron 1023.9999508 magnetization
augmentation part 88.2501384 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6308
2.5792 1.6672 1.6672 0.8824 0.8824 0.3705 0.3705 0.3478 0.2519 0.2017
0.1163 0.1235 0.1730 0.1730 0.1371 0.1499
free energy = -0.205601259009E+04 energy without entropy= -0.205597152309E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.1620574E-02 (-0.5418700E-03)
number of electron 1023.9999508 magnetization
augmentation part 88.2284324 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6497
2.6952 1.8015 1.8015 0.9173 0.9173 0.6072 0.3652 0.3652 0.2609 0.2486
0.1992 0.1163 0.1235 0.1750 0.1371 0.1654 0.1491
free energy = -0.205601096951E+04 energy without entropy= -0.205596891183E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) : 0.1622789E-03 (-0.2603783E-03)
number of electron 1023.9999508 magnetization
augmentation part 88.1994506 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6604
2.6000 1.9679 1.9679 0.9453 0.9453 0.8801 0.3676 0.3676 0.3003 0.2586
0.2324 0.1899 0.1771 0.1163 0.1235 0.1371 0.1495 0.1608
free energy = -0.205601080723E+04 energy without entropy= -0.205596953307E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.1710252E-03 (-0.1613743E-03)
number of electron 1023.9999508 magnetization
augmentation part 88.1950360 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6496
2.5950 2.0096 2.0096 1.0374 0.9179 0.9179 0.3707 0.3707 0.3221 0.3025
0.2441 0.1163 0.1235 0.1921 0.1921 0.1371 0.1736 0.1617 0.1482
free energy = -0.205601063621E+04 energy without entropy= -0.205596796667E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) : 0.2437643E-03 (-0.5859958E-04)
number of electron 1023.9999508 magnetization
augmentation part 88.2106049 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6430
2.6658 2.2185 1.7475 1.1170 0.9313 0.9313 0.3764 0.3764 0.4140 0.3571
0.2498 0.2185 0.2185 0.1163 0.1235 0.1768 0.1768 0.1371 0.1586 0.1490
free energy = -0.205601039244E+04 energy without entropy= -0.205596970732E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) : 0.1429094E-04 (-0.1631141E-04)
number of electron 1023.9999508 magnetization
augmentation part 88.2143470 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6574
2.9644 1.9484 1.9484 1.0663 1.0663 0.9109 0.7674 0.4058 0.3669 0.3669
0.2690 0.2690 0.2271 0.1163 0.1235 0.1933 0.1371 0.1748 0.1748 0.1594
0.1486
free energy = -0.205601037815E+04 energy without entropy= -0.205596869001E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.5100509E-04 (-0.1361925E-04)
number of electron 1023.9999508 magnetization
augmentation part 88.2136213 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6648
3.1076 2.0045 2.0045 1.1819 1.1819 0.8454 0.8454 0.4931 0.3662 0.3662
0.2864 0.2843 0.2368 0.1163 0.1235 0.1961 0.1961 0.1371 0.1732 0.1732
0.1487 0.1582
free energy = -0.205601042916E+04 energy without entropy= -0.205596864915E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.3522474E-04 (-0.7569675E-05)
number of electron 1023.9999508 magnetization
augmentation part 88.2103458 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6786
3.1457 2.1719 2.1719 1.2140 1.2140 0.8832 0.8832 0.6620 0.3694 0.3694
0.3161 0.3161 0.2459 0.2259 0.2098 0.1163 0.1235 0.1371 0.1820 0.1779
0.1486 0.1657 0.1585
free energy = -0.205601046438E+04 energy without entropy= -0.205596852230E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.6374974E-04 (-0.4145693E-05)
number of electron 1023.9999508 magnetization
augmentation part 88.2097601 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6884
3.1682 2.3511 2.3511 1.2295 1.2295 0.9169 0.9169 0.8006 0.3716 0.3716
0.3422 0.3422 0.2551 0.2551 0.2252 0.1163 0.1235 0.1947 0.1371 0.1487
0.1784 0.1708 0.1686 0.1573
free energy = -0.205601052813E+04 energy without entropy= -0.205596849579E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.5839411E-04 (-0.2176249E-05)
number of electron 1023.9999508 magnetization
augmentation part 88.2108617 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7032
3.3581 2.4010 2.4010 1.2966 1.2966 0.9383 0.9383 0.8492 0.5313 0.4213
0.3690 0.3690 0.2996 0.2629 0.2404 0.1163 0.1235 0.2059 0.2018 0.1371
0.1765 0.1765 0.1487 0.1636 0.1578
free energy = -0.205601058653E+04 energy without entropy= -0.205596867416E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.5674281E-04 (-0.1187144E-05)
number of electron 1023.9999508 magnetization
augmentation part 88.2109970 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7182
3.7873 2.5659 2.1651 1.3881 1.3881 0.9847 0.9847 0.8710 0.7554 0.4095
0.3689 0.3689 0.3017 0.2715 0.2412 0.2156 0.2156 0.1163 0.1235 0.1371
0.1936 0.1754 0.1754 0.1487 0.1634 0.1573
free energy = -0.205601064327E+04 energy without entropy= -0.205596861933E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.5575106E-04 (-0.1050550E-05)
number of electron 1023.9999508 magnetization
augmentation part 88.2105645 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7291
4.1092 2.5109 2.1813 1.5888 1.3256 1.0187 1.0187 0.8453 0.8453 0.5005
0.3694 0.3694 0.3402 0.3330 0.2554 0.2554 0.2269 0.1163 0.1235 0.1371
0.1974 0.1974 0.1756 0.1756 0.1487 0.1635 0.1576
free energy = -0.205601069902E+04 energy without entropy= -0.205596862929E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.3757863E-04 (-0.4542211E-06)
number of electron 1023.9999508 magnetization
augmentation part 88.2106228 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7528
4.4515 2.4209 2.4209 1.6207 1.6207 1.0135 1.0135 0.9142 0.9142 0.6759
0.3697 0.3697 0.3801 0.3196 0.2633 0.2633 0.2399 0.1163 0.1235 0.2143
0.1371 0.2008 0.1933 0.1487 0.1754 0.1754 0.1575 0.1633
free energy = -0.205601073660E+04 energy without entropy= -0.205596861119E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.4145295E-04 (-0.4291559E-06)
number of electron 1023.9999508 magnetization
augmentation part 88.2106791 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7554
4.5005 2.5660 2.4187 1.6959 1.6959 0.9969 0.9969 0.9468 0.9468 0.6937
0.4238 0.4238 0.3695 0.3695 0.3092 0.2714 0.2454 0.2339 0.1163 0.1235
0.2141 0.1371 0.1974 0.1919 0.1487 0.1755 0.1755 0.1575 0.1634
free energy = -0.205601077805E+04 energy without entropy= -0.205596865546E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1835966E-04 (-0.1195114E-06)
number of electron 1023.9999508 magnetization
augmentation part 88.2106527 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7719
4.7753 2.7995 2.2914 1.7490 1.7490 1.0681 1.0681 0.9289 0.9289 0.7637
0.7637 0.3695 0.3695 0.3917 0.3135 0.2920 0.2578 0.2526 0.2309 0.1163
0.1235 0.1371 0.2094 0.1985 0.1487 0.1898 0.1754 0.1754 0.1575 0.1633
free energy = -0.205601079641E+04 energy without entropy= -0.205596868294E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.2783576E-04 (-0.1509923E-06)
number of electron 1023.9999508 magnetization
augmentation part 88.2107314 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7711
4.9073 2.8570 2.1922 1.9796 1.6365 1.0896 1.0896 0.9151 0.9151 0.8869
0.7764 0.3695 0.3695 0.4086 0.3747 0.3190 0.2872 0.2621 0.2448 0.1163
0.1235 0.2274 0.1371 0.2094 0.1981 0.1487 0.1905 0.1754 0.1754 0.1575
0.1634
free energy = -0.205601082425E+04 energy without entropy= -0.205596868902E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.1294304E-04 (-0.7208953E-07)
number of electron 1023.9999508 magnetization
augmentation part 88.2107338 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7975
5.1485 2.9247 2.2827 2.2827 1.6197 1.2940 1.0199 1.0199 0.9475 0.9475
0.8201 0.7157 0.3695 0.3695 0.3900 0.3188 0.3021 0.2643 0.2487 0.1163
0.1235 0.2336 0.1371 0.1487 0.2142 0.1575 0.1633 0.1754 0.1754 0.2034
0.1894 0.1973
free energy = -0.205601083719E+04 energy without entropy= -0.205596870679E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.2106403E-04 (-0.1095697E-06)
number of electron 1023.9999508 magnetization
augmentation part 88.2106847 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7891
5.1152 2.8981 2.4352 2.2512 1.6959 1.2698 0.9674 0.9674 1.0099 1.0099
0.8915 0.7119 0.3695 0.3695 0.3919 0.3259 0.3259 0.3004 0.2634 0.1163
0.1235 0.2476 0.1371 0.2305 0.1487 0.1575 0.1633 0.1754 0.1754 0.2113
0.1890 0.1981 0.1981
free energy = -0.205601085826E+04 energy without entropy= -0.205596872387E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.5261827E-05 (-0.3622101E-07)
number of electron 1023.9999508 magnetization
augmentation part 88.2106847 magnetization
free energy = -0.205601086352E+04 energy without entropy= -0.205596872945E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
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231 -70.4060 232 -70.2767
E-fermi : -2.2628 XC(G=0): -2.6902 alpha+bet : -2.4308
Fermi energy: -2.2628116341
k-point 1 : 0.0000 0.0000 0.0000
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 515.47584 515.47584 515.47584
Ewald 293787.44318-88593.71612 59475.66847 -579.23627 1620.22302 -681.41728
Hartree292459.27656-70267.29942 78918.28987 -564.56820 1670.88104 -499.96329
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in kB 19.2959611 0.0559332 5.7147380 0.7012538 -1.6789352 -1.5680943
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-----------------------------------------------------------------------------------------------
-.454E+01 -.984E+02 -.120E+02 -.171E-12 -.705E-11 0.176E-11 0.462E+01 0.985E+02 0.120E+02 -.142E-02 -.104E-02 0.375E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84466 9.50982 5.72800 0.045081 0.044000 -0.006577
1.74728 9.76174 15.83347 -0.060017 0.012811 -0.017210
0.32714 9.75531 15.84700 0.038838 -0.015795 -0.009822
2.42467 9.51246 5.74141 -0.048539 -0.005526 -0.003467
0.29497 10.74897 5.92026 -0.030448 -0.070419 -0.012881
2.45025 8.53164 15.72459 -0.054444 -0.027623 0.007178
3.86820 10.99339 15.65624 0.012378 0.106347 -0.020240
1.72127 8.28626 5.90751 0.003683 0.025028 -0.003258
3.86673 8.53869 15.71797 0.039592 -0.128675 -0.006826
1.71299 10.74102 5.89249 0.016536 -0.003832 -0.002557
0.30042 8.29024 5.92087 -0.009283 -0.009173 0.004820
2.45012 10.98809 15.65534 -0.006362 0.028325 -0.015525
3.83915 11.89738 6.28043 -0.024713 0.014274 0.017900
1.74107 7.35352 15.34286 0.048668 0.032028 0.005624
0.32710 12.13330 15.22092 -0.073340 -0.110255 0.071416
2.43106 7.13156 6.34429 -0.050821 -0.035244 0.016778
0.32350 7.34954 15.34889 -0.061238 0.055409 0.018355
2.41822 11.90088 6.30468 0.018624 -0.003434 0.003948
3.84980 7.13214 6.34175 0.051208 -0.006157 0.003786
1.74246 12.14486 15.21874 0.017585 0.053082 -0.006272
0.30133 12.95413 7.00685 -0.027842 -0.021845 -0.025974
2.44349 6.30591 14.68477 0.041298 0.035666 0.011765
3.86149 13.24554 14.63956 -0.895007 -0.753300 0.520089
1.72555 6.11291 7.05346 0.071275 0.019835 -0.022383
3.86450 6.31017 14.68327 -0.034248 -0.048662 -0.061623
1.71706 12.93293 6.99429 0.032732 0.039367 0.026345
0.30882 6.11042 7.05474 -0.071373 -0.000365 -0.005229
2.43760 13.21010 14.57618 0.364826 -0.115999 0.230837
3.84005 13.77051 7.84965 -0.000028 -0.019830 0.045222
1.73490 5.44930 13.79660 0.076208 -0.066474 -0.065524
0.32019 14.03094 13.64820 0.110355 -0.099003 0.120320
2.43383 5.30061 7.98433 -0.013852 0.002055 0.006309
0.31792 5.44896 13.79629 -0.079798 -0.021252 -0.006563
2.42799 13.78433 7.88029 0.021136 -0.054337 -0.058284
3.85368 5.30316 7.98512 0.023157 0.029664 -0.030376
1.73297 14.07826 13.69127 -0.175782 0.180943 -0.270338
0.31951 14.50260 8.92626 0.233052 -0.066501 -0.104674
2.44080 4.83124 12.71998 -0.054927 0.041773 0.098961
3.88936 14.80899 12.67828 -0.273577 0.104748 -0.217246
1.72910 4.73720 9.08636 0.056271 0.000464 0.017196
3.85833 4.83182 12.72063 0.061216 0.008913 0.016155
1.73300 14.45568 8.93117 -0.053458 0.039807 0.044205
0.31167 4.73399 9.08605 -0.048536 -0.018796 0.061794
2.43725 14.78354 12.65144 -0.203346 -0.055768 -0.074270
3.86578 14.78279 10.12928 0.037506 -0.056556 0.079334
1.73282 4.49738 11.53172 -0.001775 -0.002774 -0.054757
0.31752 14.98792 11.36405 -0.243286 0.031564 -0.035948
2.43829 4.46462 10.29423 -0.079418 -0.011899 0.004085
0.31234 4.49695 11.53119 0.003545 0.005982 0.008510
2.44197 14.89237 10.10288 -0.033814 -0.057278 -0.083279
3.85435 4.46556 10.29463 0.084430 -0.007630 -0.038807
1.74140 15.07482 11.38447 0.229065 -0.000740 0.192735
8.10426 9.52034 5.75830 0.053699 0.026254 -0.008143
5.99365 9.77483 15.83342 -0.145303 -0.432580 -0.007593
4.56889 9.76846 15.82366 0.169570 0.078458 -0.008730
6.68456 9.51631 5.73639 -0.044627 -0.022638 -0.004656
4.55229 10.74194 5.85257 -0.019121 -0.052970 -0.009748
6.69767 8.53430 15.72649 -0.166104 0.151039 0.050565
8.12069 10.99148 15.70306 -0.070089 -0.506575 0.118419
5.97743 8.28892 5.89701 0.011403 0.047105 -0.002150
8.11030 8.53445 15.73862 0.199401 -0.119181 0.002216
5.97485 10.74725 5.85162 0.016320 0.012493 0.005145
4.55469 8.28573 5.89195 -0.008699 -0.011227 0.007793
6.69629 10.98723 15.68608 0.031377 0.610820 -0.194048
8.10960 11.93034 6.28416 -0.015409 -0.027039 0.006276
5.98918 7.36198 15.33458 0.008778 -0.013828 -0.017905
4.57281 12.17036 15.25849 -0.363439 0.050796 -0.000861
6.68358 7.13590 6.34648 -0.044606 -0.040575 0.024384
4.57113 7.35835 15.33279 -0.004871 0.126648 0.049481
6.67863 11.91975 6.25580 0.031394 -0.011414 0.008695
8.10097 7.13537 6.35194 0.048132 0.000493 0.004948
5.98936 12.17420 15.26889 -0.165795 -1.076368 0.563848
4.54367 12.92976 6.94734 -0.025629 -0.017333 0.004516
6.69295 6.31278 14.68125 0.011365 0.006171 -0.003191
8.13648 13.22618 14.68492 -0.658630 0.345251 0.743197
5.97567 6.11801 7.05402 0.077371 0.019820 -0.025887
8.11228 6.31538 14.68420 0.007671 -0.086991 -0.079392
5.96393 12.94993 6.91191 0.007801 0.062968 0.008187
4.55893 6.11735 7.05202 -0.079022 -0.009159 0.002043
6.68907 13.22830 14.67835 0.681962 0.248687 -0.271219
8.09763 13.91480 7.75623 0.041355 0.017663 -0.083026
5.98449 5.45300 13.79296 0.105505 -0.043270 -0.032211
4.55053 14.19506 13.84906 0.450018 -0.173959 -0.708103
6.68268 5.30395 7.98515 -0.013711 -0.000597 0.005038
4.56905 5.44989 13.79274 -0.098372 -0.006938 0.016236
6.66815 13.83930 7.77529 0.023447 0.051508 -0.074111
8.10225 5.30061 7.98604 0.013735 0.021070 -0.023741
5.97237 14.15828 13.85589 0.872657 0.128930 -1.245574
4.55395 14.42714 8.89624 -0.008294 0.011488 -0.011701
6.69090 4.83402 12.71921 -0.046101 0.034136 0.070341
8.15409 14.74949 12.67217 -0.486891 0.310623 0.589450
5.97800 4.74042 9.08671 0.057120 0.002723 0.011500
8.10867 4.83685 12.72065 0.051137 0.006642 0.004031
5.99065 14.36734 8.93147 -0.060662 0.106793 0.129795
4.56084 4.74095 9.08559 -0.053521 -0.016112 0.056491
6.67576 14.80217 12.67431 0.344844 -1.046681 1.362461
8.10645 14.62761 10.15016 -0.249103 -0.233151 -0.125374
5.98270 4.49808 11.53115 0.009410 -0.002588 -0.052633
4.59434 14.77950 11.39488 0.068710 -0.039636 -0.252700
6.68755 4.46570 10.29365 -0.075802 -0.010766 0.009756
4.56280 4.49707 11.52999 -0.006028 0.004372 0.005689
6.71061 14.49775 10.18872 0.223229 -0.004459 -0.334469
8.10389 4.46518 10.29521 0.078342 -0.008418 -0.029215
6.00519 14.62662 11.41917 -0.491383 -0.125783 -0.405812
12.35122 9.52076 5.80764 0.059447 -0.012780 -0.005266
10.24273 9.75965 15.88368 -0.035897 -0.301362 0.008572
8.81998 9.76330 15.86956 0.040925 -0.073497 -0.014914
10.93569 9.52093 5.79596 -0.057426 0.000044 -0.005127
8.81418 10.75286 5.90250 -0.069054 -0.018044 -0.000308
10.94792 8.52289 15.76206 -0.155013 0.062805 0.035245
12.37187 10.97526 15.72363 0.215134 -0.128375 0.024228
10.22846 8.29294 5.92965 0.027153 0.026110 0.001611
12.36350 8.52093 15.76660 0.169507 -0.107051 -0.012253
10.22983 10.74987 5.93509 0.087463 -0.012139 0.009324
8.80853 8.29509 5.92035 -0.026593 -0.010599 0.008131
10.95456 10.97400 15.72905 -0.220574 0.336335 -0.079216
12.35323 11.91270 6.38489 0.048773 -0.062975 -0.021321
10.23739 7.35574 15.35279 0.041817 0.000768 -0.007678
8.84699 12.13654 15.30698 -0.570772 0.336489 -0.006618
10.93331 7.13266 6.35866 -0.046956 -0.036027 0.023241
8.81852 7.35727 15.34536 -0.042810 0.133016 0.051307
10.93643 11.91087 6.37141 -0.045289 -0.011672 0.003411
12.34998 7.13010 6.36128 0.043089 -0.012522 0.009925
10.24271 12.14449 15.29773 0.849936 -1.229978 0.506017
8.81504 12.98434 6.92611 -0.159515 0.121334 0.051564
10.94208 6.31144 14.68943 -0.006858 0.012401 -0.003565
12.37625 13.14268 14.57337 0.865795 -0.965371 0.790894
10.22513 6.11053 7.05708 0.069086 0.023028 -0.029023
12.36227 6.30995 14.69194 0.006748 -0.041459 -0.048546
10.22717 12.96857 6.99914 0.218652 0.064469 0.051823
8.80813 6.11561 7.05579 -0.060829 -0.006665 0.001140
10.98179 13.13719 14.62124 -0.540011 0.043892 -0.175538
12.33343 13.89510 7.83349 0.133538 -0.050276 -0.220687
10.23362 5.45807 13.79442 0.116063 -0.052555 -0.043747
8.84810 14.01209 13.72665 0.259126 0.189532 -0.563060
10.93243 5.29337 7.98442 -0.005733 -0.000699 0.003258
8.81833 5.45584 13.79220 -0.111169 0.015378 0.043110
10.93614 13.88958 7.83721 -0.356548 -0.040770 -0.106854
12.35249 5.28965 7.98500 0.012173 0.018762 -0.019143
10.27455 13.97334 13.71197 -0.907369 -0.955342 0.126475
8.76657 14.57527 8.88042 -0.026179 0.024721 0.004325
10.94033 4.83902 12.71999 -0.052889 0.036279 0.073115
12.39051 14.50972 12.56535 -0.437482 0.012995 -0.082085
10.22752 4.73327 9.08717 0.046315 -0.002336 0.017618
12.35808 4.83902 12.72145 0.052784 0.013695 0.023219
10.22922 14.73176 8.83057 -0.045654 -0.151128 -0.396482
8.80989 4.73680 9.08618 -0.042262 -0.013758 0.045643
10.95735 14.48661 12.57971 0.368254 0.543342 -0.634412
12.35944 14.92801 10.08882 -0.228671 -0.274332 0.282777
10.23241 4.50070 11.53215 0.011233 -0.002970 -0.048666
8.79027 14.97532 11.37014 -0.235200 -0.675064 -0.615418
10.93739 4.46295 10.29483 -0.076747 -0.012342 0.006333
8.81278 4.49965 11.53078 -0.007778 0.003814 -0.005656
10.93134 14.96415 10.10999 0.117954 -0.040260 -0.262590
12.35401 4.46154 10.29631 0.080243 -0.010183 -0.034104
10.23510 14.92052 11.38729 0.594179 0.022107 0.598398
16.59127 9.51758 5.78647 0.065056 0.045686 -0.006553
14.49675 9.75030 15.87745 0.044894 -0.034574 -0.009437
13.07684 9.74861 15.88809 -0.073413 0.061184 -0.016664
15.17645 9.52272 5.80485 -0.081100 -0.000145 -0.006517
13.05774 10.74777 5.96646 -0.107423 0.025618 0.014586
15.20175 8.51959 15.75635 -0.110719 -0.022328 0.007691
16.62354 10.97650 15.67444 0.073907 0.094755 -0.031520
14.47306 8.29345 5.94277 0.029216 0.014308 0.000834
16.61863 8.52369 15.74615 0.095232 -0.049402 -0.000069
14.46953 10.75162 5.96274 0.096596 -0.014250 0.000597
13.05561 8.29282 5.94239 -0.023396 0.012418 0.000180
15.20634 10.97228 15.69326 -0.111184 0.034345 -0.014577
16.59284 11.91248 6.34886 0.008217 0.072395 0.036121
14.48935 7.34833 15.35888 0.086147 0.013178 -0.001234
13.09007 12.12029 15.26899 -0.391541 0.112600 0.017065
15.18139 7.13193 6.36161 -0.064457 -0.035881 0.020659
13.07092 7.34811 15.35968 -0.083278 0.099386 0.044482
15.17297 11.92437 6.37008 -0.039055 -0.045237 -0.014100
16.59770 7.13175 6.35727 0.061840 -0.013446 0.009172
14.49764 12.12244 15.24860 0.379655 -0.000687 0.027790
13.05610 12.97642 7.02008 -0.165486 -0.009250 -0.052552
15.19323 6.30510 14.69159 -0.003113 0.017043 0.003193
16.61992 13.15776 14.53710 0.003500 0.080645 -0.075275
14.47510 6.10651 7.05766 0.076229 0.018157 -0.025021
16.61376 6.30484 14.69045 -0.006207 -0.007258 -0.020690
14.47374 12.98707 7.00734 0.138007 0.085340 0.026633
13.05849 6.10644 7.05653 -0.064168 -0.004954 -0.002084
15.20735 13.14415 14.54026 -0.031503 -0.154493 0.105392
16.60842 13.85317 7.87232 -0.061154 0.025355 0.028909
14.48393 5.45320 13.79716 0.096833 -0.042446 -0.038464
13.10155 13.93653 13.65503 -0.457585 0.376739 -0.093813
15.18374 5.29041 7.98448 -0.008187 0.001552 0.004138
13.06748 5.45470 13.79583 -0.098226 -0.012843 0.008018
15.18868 13.90691 7.85216 0.197326 -0.377169 -0.446090
16.60384 5.29371 7.98521 0.010657 0.021289 -0.024350
14.49868 13.95779 13.62401 0.629207 -0.091078 0.126505
13.04501 14.72982 8.81134 0.004348 -0.111165 -0.342544
15.19016 4.83488 12.72134 -0.059245 0.029308 0.063143
16.60722 14.62534 12.55915 0.413691 0.032805 -0.016654
14.47864 4.72855 9.08673 0.045820 0.000308 0.018032
16.60776 4.83348 12.72195 0.064050 0.014993 0.026558
14.49640 14.61907 8.85348 -0.330458 0.081101 0.240105
13.06067 4.72896 9.08594 -0.047796 -0.012306 0.050926
15.20973 14.56527 12.54083 -0.138338 -0.064384 0.157036
16.62230 14.90413 10.10334 -0.022080 0.131517 0.024888
14.48254 4.49795 11.53255 0.000355 0.003051 -0.034837
13.06976 14.84101 11.34871 0.342010 0.948667 0.404653
15.18777 4.45999 10.29530 -0.061090 -0.011055 0.003123
13.06232 4.49882 11.53178 -0.001159 0.006085 -0.002447
15.19895 14.91681 10.07763 0.256970 0.282415 -0.062714
16.60475 4.46150 10.29598 0.073378 -0.006579 -0.042757
14.51717 14.87787 11.33783 -0.846003 0.400203 -0.201354
7.48419 17.84326 9.22745 -0.722476 0.019151 -0.690931
9.66167 18.43378 9.53727 -0.518873 1.280538 -0.119352
8.41364 17.14426 11.35390 -3.755916 1.356361 -6.965355
5.23574 15.88514 15.13445 -8.831912 -1.305881 2.915249
8.66848 16.81916 13.43669 -3.447714 0.493508 6.733149
6.27255 17.30553 12.79815 0.007346 2.262766 0.910125
3.48639 16.86705 9.75423 -0.235710 -0.233918 -0.154890
5.16797 18.66586 9.31657 0.145357 -0.103992 -0.253840
4.15546 18.50425 11.47116 -0.221187 0.419537 -0.067507
5.74856 16.71762 10.72105 -0.575212 -0.324179 -2.045664
3.88930 16.80578 13.31059 -0.096222 -0.231344 0.314845
10.31732 16.93176 12.31647 10.228551 0.918063 -1.263007
11.43411 17.09618 10.13660 1.351646 -0.154917 1.570533
2.08682 17.19369 11.87697 -0.614867 0.016881 -0.162212
8.14679 16.20123 7.53701 -0.271966 -0.403048 -0.461636
5.71639 16.28903 8.11983 -0.053068 0.116600 -0.090649
10.36019 16.70722 7.96752 -0.265107 -0.342985 -1.046324
12.72443 16.82046 8.19881 1.326201 -0.505819 -2.118945
6.98045 16.26011 14.83877 4.856535 2.398850 1.572044
12.88926 17.00970 12.28775 -0.751877 -0.551104 0.720133
9.86085 15.56370 15.31139 -1.858081 -0.731384 1.260786
11.52060 16.10876 14.31239 3.487591 0.990180 -1.123944
7.94873 14.96840 16.34541 0.689448 -1.930214 1.558256
13.97366 17.02642 10.29281 1.034091 0.436387 -0.459479
-----------------------------------------------------------------------------------
total drift: 0.086683 0.078430 0.095726
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2056.0108635170 eV
energy without entropy= -2055.9687294503 energy(sigma->0) = -2055.99681883
d Force = 0.8595349E+01[ 0.756E+00, 0.164E+02] d Energy = 0.1027503E+02-0.168E+01
d Force =-0.1962419E+04[-0.216E+04,-0.177E+04] d Ewald =-0.1955756E+04-0.666E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.9655812E+01 (-0.3606923E+03)
number of electron 1023.9999521 magnetization
augmentation part 87.1123557 magnetization
free energy = -0.204635504652E+04 energy without entropy= -0.204635842837E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) :-0.4218893E+02 (-0.1948845E+02)
number of electron 1023.9999527 magnetization
augmentation part 88.8043607 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2431
0.2431
free energy = -0.208854398083E+04 energy without entropy= -0.208854976858E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) : 0.2370658E+02 (-0.4827681E+01)
number of electron 1023.9999523 magnetization
augmentation part 88.6745351 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2158
0.3092 0.1225
free energy = -0.206483739951E+04 energy without entropy= -0.206480120418E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.4476176E+01 (-0.1090691E+01)
number of electron 1023.9999522 magnetization
augmentation part 88.2912319 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2480
0.3998 0.1722 0.1722
free energy = -0.206036122388E+04 energy without entropy= -0.206043578777E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) :-0.3831805E+00 (-0.2110281E+00)
number of electron 1023.9999523 magnetization
augmentation part 88.1245314 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3071
0.4114 0.3428 0.3428 0.1314
free energy = -0.206074440437E+04 energy without entropy= -0.206077672028E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.6549308E+00 (-0.2706438E+00)
number of electron 1023.9999522 magnetization
augmentation part 88.0853373 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5058
0.9797 0.9797 0.2416 0.1960 0.1319
free energy = -0.206139933518E+04 energy without entropy= -0.206144901116E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.1210684E+01 (-0.4811886E+00)
number of electron 1023.9999528 magnetization
augmentation part 88.7092151 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5851
1.6910 1.0731 0.2317 0.2317 0.1574 0.1259
free energy = -0.206261001921E+04 energy without entropy= -0.206255548552E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) : 0.2267818E+01 (-0.3642763E+00)
number of electron 1023.9999518 magnetization
augmentation part 88.6292624 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5803
2.0607 1.0472 0.2466 0.2466 0.1842 0.1258 0.1512
free energy = -0.206034220114E+04 energy without entropy= -0.206036735439E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.7043097E+00 (-0.1634755E+00)
number of electron 1023.9999524 magnetization
augmentation part 88.3438947 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5890
2.4116 1.0240 0.2915 0.2716 0.2716 0.1732 0.1464 0.1223
free energy = -0.205963789146E+04 energy without entropy= -0.205967323409E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.3984348E-01 (-0.3653347E-01)
number of electron 1023.9999522 magnetization
augmentation part 88.1376126 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5723
2.4970 0.9920 0.3783 0.3783 0.2467 0.2249 0.1737 0.1382 0.1218
free energy = -0.205959804798E+04 energy without entropy= -0.205965326032E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.3584883E-02 (-0.2371336E-01)
number of electron 1023.9999522 magnetization
augmentation part 88.1905860 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5678
2.5677 0.9306 0.5539 0.5539 0.2411 0.2411 0.1791 0.1214 0.1520 0.1376
free energy = -0.205960163286E+04 energy without entropy= -0.205964104493E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) : 0.1501644E-01 (-0.2163104E-01)
number of electron 1023.9999522 magnetization
augmentation part 88.2753789 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5846
2.5163 0.8832 0.8832 0.8697 0.2525 0.2525 0.2164 0.1718 0.1435 0.1230
0.1185
free energy = -0.205958661643E+04 energy without entropy= -0.205963846882E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) : 0.8505384E-02 (-0.2620305E-01)
number of electron 1023.9999522 magnetization
augmentation part 88.2555277 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5925
2.5604 1.1144 1.1144 0.8581 0.2686 0.2686 0.2121 0.1903 0.1549 0.1384
0.1215 0.1081
free energy = -0.205957811104E+04 energy without entropy= -0.205959814811E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.3915888E-01 (-0.1208512E-01)
number of electron 1023.9999522 magnetization
augmentation part 88.2350889 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6218
2.7295 1.3623 1.3623 0.9129 0.2986 0.2986 0.2213 0.2213 0.1671 0.1430
0.1366 0.1220 0.1076
free energy = -0.205953895217E+04 energy without entropy= -0.205956969662E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.3004770E-01 (-0.4404959E-02)
number of electron 1023.9999522 magnetization
augmentation part 88.1047969 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6230
2.8715 1.8217 1.0171 1.0171 0.3186 0.3186 0.2353 0.2353 0.2122 0.1726
0.1444 0.1304 0.1213 0.1057
free energy = -0.205950890447E+04 energy without entropy= -0.205954354274E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.9090630E-02 (-0.1771508E-02)
number of electron 1023.9999522 magnetization
augmentation part 88.0888788 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6205
2.8971 1.9974 0.9823 0.9823 0.4293 0.4293 0.2561 0.2561 0.2202 0.1911
0.1659 0.1423 0.1303 0.1217 0.1063
free energy = -0.205949981384E+04 energy without entropy= -0.205953257065E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.2279190E-02 (-0.7799858E-03)
number of electron 1023.9999522 magnetization
augmentation part 88.1101711 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6287
2.8542 2.1134 0.9398 0.9398 0.6978 0.6978 0.2729 0.2729 0.2232 0.2232
0.1721 0.1524 0.1440 0.1215 0.1289 0.1059
free energy = -0.205949753465E+04 energy without entropy= -0.205953324821E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.2081164E-02 (-0.1093330E-02)
number of electron 1023.9999522 magnetization
augmentation part 88.1144609 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6437
2.8238 2.2189 1.0721 1.0721 0.9952 0.6682 0.3027 0.3027 0.2343 0.2343
0.2096 0.1711 0.1060 0.1217 0.1449 0.1275 0.1384
free energy = -0.205949545349E+04 energy without entropy= -0.205952825744E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.1495256E-02 (-0.9166832E-03)
number of electron 1023.9999523 magnetization
augmentation part 88.0622645 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6562
3.0999 2.1200 1.2391 1.1512 1.1512 0.7274 0.3248 0.3248 0.2411 0.2411
0.2122 0.1755 0.1651 0.1060 0.1216 0.1274 0.1428 0.1404
free energy = -0.205949395823E+04 energy without entropy= -0.205953006778E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.2920335E-02 (-0.4637396E-03)
number of electron 1023.9999523 magnetization
augmentation part 88.0327268 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7023
3.9046 2.2402 1.3000 1.3000 1.1194 0.7871 0.3728 0.3728 0.2599 0.2599
0.2322 0.2207 0.1727 0.1665 0.1060 0.1439 0.1217 0.1270 0.1366
free energy = -0.205949103789E+04 energy without entropy= -0.205952759553E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.1336712E-02 (-0.2149020E-03)
number of electron 1023.9999523 magnetization
augmentation part 88.0405673 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7079
4.2734 2.2902 1.3655 1.3655 1.0198 0.8122 0.4228 0.4228 0.2702 0.2702
0.2342 0.2342 0.2049 0.1736 0.1631 0.1060 0.1217 0.1270 0.1438 0.1369
free energy = -0.205948970118E+04 energy without entropy= -0.205952665509E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) : 0.3554629E-03 (-0.9551506E-04)
number of electron 1023.9999523 magnetization
augmentation part 88.0455265 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7172
4.4451 2.3500 1.4297 1.4297 0.9411 0.7935 0.7935 0.4138 0.3322 0.2806
0.2485 0.2485 0.2149 0.1807 0.1689 0.1060 0.1563 0.1436 0.1217 0.1364
0.1270
free energy = -0.205948934572E+04 energy without entropy= -0.205952715622E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.4331272E-04 (-0.5479396E-04)
number of electron 1023.9999523 magnetization
augmentation part 88.0410268 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7199
4.1584 2.4455 1.6099 1.6099 0.9653 0.9653 0.9454 0.4354 0.3413 0.3008
0.2486 0.2486 0.2238 0.2128 0.1751 0.1683 0.1060 0.1217 0.1270 0.1366
0.1435 0.1486
free energy = -0.205948938903E+04 energy without entropy= -0.205952631771E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) :-0.9714640E-06 (-0.3519991E-04)
number of electron 1023.9999523 magnetization
augmentation part 88.0372895 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7157
4.3232 2.4767 1.6683 1.6683 0.9911 0.9911 0.9303 0.4502 0.3404 0.3404
0.2575 0.2575 0.2400 0.2197 0.1963 0.1715 0.1060 0.1600 0.1217 0.1270
0.1362 0.1440 0.1437
free energy = -0.205948939000E+04 energy without entropy= -0.205952702046E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) : 0.3676012E-04 (-0.1177800E-04)
number of electron 1023.9999523 magnetization
augmentation part 88.0339950 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7285
4.4355 2.4649 1.8921 1.5007 1.0892 1.0892 0.9709 0.7309 0.3862 0.3862
0.2531 0.2531 0.2579 0.2579 0.2164 0.1852 0.1060 0.1722 0.1637 0.1217
0.1270 0.1364 0.1426 0.1443
free energy = -0.205948935324E+04 energy without entropy= -0.205952714255E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.5018394E-04 (-0.4193350E-05)
number of electron 1023.9999523 magnetization
augmentation part 88.0336499 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7221
4.5380 2.4396 2.1526 1.2151 1.2151 1.0612 1.0612 0.7728 0.3921 0.3921
0.2910 0.2910 0.2490 0.2490 0.2221 0.2173 0.1060 0.1817 0.1714 0.1217
0.1613 0.1270 0.1364 0.1441 0.1426
free energy = -0.205948940343E+04 energy without entropy= -0.205952710034E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.1503778E-04 (-0.2110865E-05)
number of electron 1023.9999523 magnetization
augmentation part 88.0341642 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7295
4.6002 2.5342 2.0928 1.2422 1.2422 1.1590 1.0037 0.7790 0.7790 0.3883
0.3883 0.2863 0.2533 0.2533 0.2467 0.2216 0.2077 0.1060 0.1794 0.1712
0.1217 0.1620 0.1270 0.1364 0.1441 0.1424
free energy = -0.205948941846E+04 energy without entropy= -0.205952722199E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.3261707E-04 (-0.1089489E-05)
number of electron 1023.9999523 magnetization
augmentation part 88.0338313 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7337
4.5322 2.6819 2.0706 1.3704 1.3704 1.0896 1.0896 0.9263 0.9263 0.3891
0.3891 0.2914 0.2610 0.2525 0.2525 0.2244 0.2197 0.1060 0.1886 0.1760
0.1696 0.1613 0.1217 0.1270 0.1364 0.1441 0.1424
free energy = -0.205948945108E+04 energy without entropy= -0.205952726411E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.2998211E-04 (-0.6622180E-06)
number of electron 1023.9999523 magnetization
augmentation part 88.0339883 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7305
4.5593 2.7072 2.1087 1.3826 1.3826 1.1273 1.1273 0.9298 0.9298 0.4464
0.3915 0.3915 0.2966 0.2531 0.2531 0.2581 0.2287 0.2142 0.1060 0.1839
0.1217 0.1733 0.1684 0.1620 0.1270 0.1364 0.1441 0.1424
free energy = -0.205948948106E+04 energy without entropy= -0.205952730348E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1982864E-04 (-0.2525058E-06)
number of electron 1023.9999523 magnetization
augmentation part 88.0338113 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7444
4.6164 2.6425 2.4287 1.4900 1.4900 1.1427 1.1427 0.9291 0.9291 0.8130
0.3892 0.3892 0.2971 0.2533 0.2533 0.2549 0.2385 0.2134 0.2134 0.1060
0.1217 0.1826 0.1270 0.1734 0.1671 0.1616 0.1364 0.1441 0.1424
free energy = -0.205948950089E+04 energy without entropy= -0.205952730637E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.3063047E-04 (-0.1770185E-06)
number of electron 1023.9999523 magnetization
augmentation part 88.0338587 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7468
4.5989 2.7255 2.4243 1.5242 1.5242 1.1497 1.1497 0.9361 0.9361 0.7390
0.7390 0.3889 0.3889 0.2959 0.2663 0.2523 0.2523 0.2304 0.2174 0.1060
0.2048 0.1217 0.1270 0.1364 0.1441 0.1424 0.1822 0.1732 0.1616 0.1669
free energy = -0.205948953152E+04 energy without entropy= -0.205952734470E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1807428E-04 (-0.9838973E-07)
number of electron 1023.9999523 magnetization
augmentation part 88.0338202 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7592
4.5710 2.8675 2.3938 1.6976 1.6976 1.2230 1.2230 0.9765 0.9765 0.8637
0.8637 0.3892 0.3892 0.2951 0.2667 0.2524 0.2524 0.2294 0.2294 0.2153
0.1060 0.2026 0.1217 0.1270 0.1364 0.1441 0.1424 0.1819 0.1731 0.1616
0.1667
free energy = -0.205948954960E+04 energy without entropy= -0.205952735567E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.2523080E-04 (-0.1202117E-06)
number of electron 1023.9999523 magnetization
augmentation part 88.0338361 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7598
4.6098 2.8410 2.4408 1.7770 1.7770 1.2205 1.2205 1.0012 1.0012 0.8566
0.8566 0.5390 0.3896 0.3896 0.2981 0.2627 0.2527 0.2527 0.2370 0.1060
0.2188 0.2140 0.1217 0.1270 0.1364 0.1424 0.1441 0.1953 0.1819 0.1616
0.1667 0.1732
free energy = -0.205948957483E+04 energy without entropy= -0.205952738141E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1785575E-04 (-0.9520052E-07)
number of electron 1023.9999523 magnetization
augmentation part 88.0338528 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7708
4.6277 2.9418 2.5943 2.1310 1.5472 1.1814 1.1814 1.0795 1.0795 0.9517
0.8671 0.8671 0.3892 0.3892 0.2977 0.2524 0.2524 0.2589 0.2465 0.1060
0.2210 0.2210 0.1217 0.2088 0.1270 0.1364 0.1441 0.1424 0.1907 0.1616
0.1666 0.1731 0.1811
free energy = -0.205948959268E+04 energy without entropy= -0.205952740427E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2243614E-04 (-0.1457904E-06)
number of electron 1023.9999523 magnetization
augmentation part 88.0338624 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7694
4.6066 3.1041 2.6847 2.1283 1.5395 1.1847 1.1847 1.1073 1.1073 1.0001
0.8604 0.8604 0.4174 0.3866 0.3866 0.2960 0.2675 0.2524 0.2524 0.2398
0.1060 0.2271 0.2164 0.1217 0.1270 0.1364 0.1441 0.1424 0.2024 0.1616
0.1667 0.1732 0.1817 0.1863
free energy = -0.205948961512E+04 energy without entropy= -0.205952742503E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.9200034E-05 (-0.5778831E-07)
number of electron 1023.9999523 magnetization
augmentation part 88.0338624 magnetization
free energy = -0.205948962432E+04 energy without entropy= -0.205952742468E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
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231 -70.2730 232 -70.1617
E-fermi : -2.3027 XC(G=0): -2.7071 alpha+bet : -2.4308
Fermi energy: -2.3026658634
k-point 1 : 0.0000 0.0000 0.0000
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 515.47584 515.47584 515.47584
Ewald 291833.31181-88582.96779 59234.25486 -521.71158 1876.49458 -669.65730
Hartree290825.83553-70466.73149 78631.62462 -470.55229 1894.91894 -513.57525
E(xc) -4003.95116 -4047.69852 -4062.23123 -0.88489 2.28494 -0.16961
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augment 998.62131 1047.20961 1013.87177 -3.50403 10.16266 12.85674
Kinetic 14850.08290 15667.46964 15728.09589 -1.46697 9.10900 15.37438
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total 83.6449478 -9.4511468 0.2230342 -1.0655652 -9.6220760 -0.7842747
in kB 11.9442103 -1.3495912 0.0318485 -0.1521590 -1.3739993 -0.1119917
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VOLUME and BASIS-vectors are now :
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-----------------------------------------------------------------------------------------------
-.223E+01 -.892E+02 -.780E+01 0.398E-12 -.118E-10 -.114E-12 0.232E+01 0.893E+02 0.789E+01 -.115E-01 -.593E-02 0.946E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84629 9.51150 5.72770 -0.097205 -0.077403 -0.002344
1.74517 9.76255 15.83250 0.055129 -0.045760 0.004471
0.32828 9.75477 15.84648 0.001770 0.057150 -0.009131
2.42287 9.51232 5.74119 0.092896 0.028670 0.004115
0.29361 10.74637 5.91975 0.092650 0.116426 0.032434
2.44840 8.53064 15.72513 0.071880 0.014213 0.000201
3.86885 10.99724 15.65540 -0.167564 -0.155292 0.091469
1.72151 8.28711 5.90749 -0.100336 -0.021549 -0.011444
3.86796 8.53386 15.71790 -0.053170 0.309244 0.055112
1.71365 10.74089 5.89240 -0.071736 -0.019158 -0.002144
0.29992 8.28980 5.92106 0.104942 0.042201 -0.018812
2.44978 10.98895 15.65486 -0.078092 0.019756 -0.031004
3.83817 11.89773 6.28120 -0.005068 -0.029822 -0.013232
1.74307 7.35458 15.34284 -0.141240 0.023826 0.006624
0.32443 12.12898 15.22401 0.083167 0.364787 -0.199036
2.42894 7.13032 6.34474 0.156957 0.025163 -0.009267
0.32099 7.35148 15.34948 0.175034 -0.042280 -0.032271
2.41888 11.90074 6.30486 -0.007129 0.025037 0.008495
3.85187 7.13201 6.34181 -0.163031 -0.023482 0.008144
1.74276 12.14759 15.21849 -0.066273 -0.262194 0.171972
0.30031 12.95351 7.00583 0.088333 0.092110 0.082693
2.44478 6.30751 14.68520 0.034261 -0.093098 -0.075693
3.82409 13.21507 14.66075 2.178242 1.168420 -0.964444
1.72823 6.11365 7.05264 -0.155884 -0.030901 0.017854
3.86344 6.30872 14.68085 -0.032596 0.096670 0.094251
1.71831 12.93459 6.99534 -0.042243 -0.081558 -0.068410
0.30622 6.11031 7.05448 0.167878 0.010619 -0.003580
2.45188 13.20552 14.58531 -1.796534 0.214141 -0.224685
3.83989 13.76939 7.85153 0.037813 -0.060419 -0.033210
1.73768 5.44669 13.79427 -0.158094 0.099010 0.148417
0.32479 14.02676 13.65317 -0.021873 0.153635 -0.237240
2.43315 5.30066 7.98465 0.142392 0.017239 -0.032091
0.31501 5.44799 13.79624 0.170897 0.012567 0.014352
2.42899 13.78211 7.87810 -0.058761 0.087734 0.132091
3.85479 5.30432 7.98414 -0.151944 -0.041128 0.036026
1.72568 14.08531 13.68047 0.585809 -0.388290 0.503359
0.32861 14.49973 8.92220 -0.343218 0.145864 0.190757
2.43855 4.83269 12.72365 0.181949 -0.059789 -0.151627
3.87796 14.81250 12.66781 0.414462 -0.155643 -0.199771
1.73143 4.73734 9.08690 -0.165965 -0.012890 0.022851
3.86089 4.83210 12.72106 -0.183746 0.010074 0.050408
1.73115 14.45717 8.93302 0.201038 -0.168966 -0.286968
0.30969 4.73330 9.08825 0.162000 0.029578 -0.062597
2.43013 14.78215 12.64893 -0.186652 -0.180517 -0.199111
3.86700 14.78084 10.13259 -0.215202 -0.143216 -0.434251
1.73303 4.49743 11.52984 -0.098194 -0.003348 0.091653
0.30884 14.99036 11.36259 0.583770 0.086661 0.076195
2.43538 4.46394 10.29443 0.185084 0.006175 -0.027714
0.31230 4.49722 11.53169 0.107188 -0.013714 -0.040943
2.44005 14.88975 10.09913 0.258846 0.050335 0.320312
3.85752 4.46512 10.29321 -0.181139 -0.015706 0.066358
1.75073 15.07486 11.39211 -0.491170 0.160981 -0.328727
8.10632 9.52127 5.75786 -0.130454 -0.014058 -0.005861
5.98845 9.75840 15.83271 0.187958 0.932486 0.014592
4.57503 9.77190 15.82316 -0.213605 -0.329122 0.010914
6.68300 9.51549 5.73616 0.094575 0.072150 0.000192
4.55142 10.74006 5.85221 0.059831 0.070474 0.019748
6.69175 8.53998 15.72885 0.346165 -0.515206 -0.111390
8.11871 10.96881 15.70732 -0.028417 1.360798 -0.337557
5.97802 8.29068 5.89707 -0.112664 -0.065383 0.007848
8.11771 8.52962 15.73887 -0.375026 0.139128 0.064136
5.97560 10.74789 5.85182 -0.041227 -0.042924 0.004563
4.55415 8.28524 5.89233 0.105978 0.062691 -0.021564
6.69708 11.01062 15.67804 -0.099589 -2.285859 0.565126
8.10921 11.92914 6.28457 -0.092875 0.143349 0.059192
5.98980 7.36124 15.33360 -0.059308 0.165763 0.089494
4.55920 12.17278 15.25946 -0.017419 -1.061062 0.536307
6.68174 7.13446 6.34734 0.144797 0.051320 -0.020440
4.57078 7.36304 15.33458 0.067703 -0.212522 -0.117473
6.67970 11.91929 6.25633 0.005499 0.007987 0.003408
8.10294 7.13549 6.35209 -0.156868 -0.038563 0.020161
5.97909 12.12903 15.29227 0.304929 2.658571 -1.186825
4.54278 12.92905 6.94773 0.003035 0.024400 0.039548
6.69320 6.31317 14.68123 0.118150 -0.091664 -0.063859
8.11061 13.24236 14.72083 1.439285 0.746330 -0.392628
5.97860 6.11871 7.05300 -0.175676 -0.034687 0.024079
8.11282 6.31230 14.68112 -0.140335 0.141573 0.144612
5.96389 12.95242 6.91210 0.055137 0.034496 -0.002164
4.55601 6.11695 7.05202 0.187836 0.025747 -0.019873
6.70937 13.23674 14.66592 -1.658985 -0.903736 0.731987
8.09958 13.91717 7.75266 -0.166089 -0.035721 0.107298
5.98840 5.45121 13.79181 -0.214671 0.058626 0.095160
4.56419 14.17609 13.81097 -0.293670 0.046662 1.275471
6.68202 5.30388 7.98540 0.139909 0.014718 -0.035695
4.56553 5.44939 13.79355 0.207113 -0.026311 -0.045266
6.66867 13.84227 7.77232 -0.102944 0.054197 0.009412
8.10300 5.30140 7.98527 -0.122797 -0.029951 0.022630
5.99853 14.13837 13.79124 -0.210227 -0.332202 1.491503
4.55337 14.42806 8.89561 -0.063094 -0.073938 0.180792
6.68898 4.83523 12.72173 0.185453 -0.043730 -0.104453
8.13635 14.75249 12.69063 0.256809 0.448049 -0.958017
5.98038 4.74064 9.08704 -0.180440 -0.015709 0.031580
8.11086 4.83708 12.72060 -0.179599 0.015634 0.054461
5.98813 14.37210 8.93652 0.064470 -0.065682 -0.516267
4.55863 4.74037 9.08762 0.189119 0.025818 -0.055385
6.68783 14.74739 12.72407 0.191924 -0.569563 -2.428179
8.09562 14.61659 10.14415 0.869027 0.074164 -0.188103
5.98329 4.49813 11.52937 -0.130996 -0.005014 0.074627
4.59678 14.77818 11.38439 -0.551133 -0.048585 0.011907
6.68476 4.46510 10.29404 0.181246 0.006688 -0.037013
4.56238 4.49728 11.53039 0.135486 -0.019614 -0.055644
6.72078 14.49799 10.17509 -1.379945 -0.055444 0.340007
8.10682 4.46472 10.29415 -0.168271 -0.010976 0.038023
5.98462 14.62077 11.40182 1.385573 0.240617 1.176853
12.35355 9.52014 5.80739 -0.155839 0.071292 0.001160
10.24190 9.74792 15.88374 -0.188359 0.418206 0.093848
8.82132 9.76062 15.86896 0.254646 -0.703984 0.074788
10.93355 9.52092 5.79570 0.168911 -0.008717 0.002152
8.81144 10.75223 5.90255 0.216284 -0.039476 0.010273
10.94223 8.52527 15.76382 0.385224 -0.301009 -0.064283
12.38081 10.96982 15.72446 -0.633244 0.103067 0.083530
10.22963 8.29389 5.92983 -0.173309 -0.035459 -0.004249
12.36999 8.51674 15.76621 -0.389210 0.198278 0.069950
10.23340 10.74940 5.93549 -0.268270 0.000652 0.004229
8.80730 8.29463 5.92077 0.174918 0.036757 -0.017921
10.94540 10.98623 15.72625 1.524888 -2.447705 0.786585
12.35536 11.91009 6.38415 -0.278412 0.045977 -0.017269
10.23927 7.35561 15.35225 -0.183646 0.073298 0.047629
8.82762 12.14461 15.30934 0.724359 -1.089204 0.735280
10.93139 7.13141 6.35948 0.158281 0.035553 -0.015459
8.81666 7.36214 15.34721 0.182719 -0.262569 -0.122282
10.93444 11.91028 6.37176 0.260357 0.008232 -0.003033
12.35180 7.12974 6.36162 -0.147605 -0.012380 0.005440
10.27636 12.09132 15.31882 -2.374012 2.483885 -1.068671
8.80891 12.98928 6.92802 0.336332 -0.153409 -0.163604
10.94158 6.31214 14.68939 0.142453 -0.077032 -0.058582
12.41252 13.10119 14.60717 -2.454642 2.092700 -1.659858
10.22776 6.11133 7.05594 -0.154132 -0.042893 0.032868
12.36279 6.30859 14.69002 -0.151717 0.065505 0.077948
10.23574 12.97111 7.00090 -0.655755 -0.151116 -0.180706
8.80591 6.11533 7.05579 0.155025 0.022644 -0.017472
10.96344 13.13041 14.61721 1.272599 -1.205428 1.161573
12.33812 13.89266 7.82332 -0.515621 0.103065 -0.121778
10.23794 5.45594 13.79285 -0.240952 0.069867 0.111999
8.86103 13.98151 13.67769 -1.692248 0.135564 1.234206
10.93206 5.29327 7.98463 0.119704 0.011394 -0.030249
8.81429 5.45616 13.79398 0.253127 -0.076335 -0.106802
10.92164 13.88888 7.83195 0.655684 0.025606 -0.149594
12.35316 5.29034 7.98445 -0.121721 -0.028108 0.016673
10.23930 13.91137 13.70750 1.331830 0.997719 -1.651803
8.76556 14.57662 8.88094 -0.067711 -0.056569 -0.514811
10.93817 4.84030 12.72261 0.183229 -0.044154 -0.103340
12.37109 14.50481 12.56538 0.756536 -0.028235 0.147611
10.22947 4.73327 9.08774 -0.152728 -0.008101 0.010375
12.36030 4.83953 12.72216 -0.175508 -0.003138 0.004699
10.22727 14.72551 8.81525 -0.181723 0.178041 0.154902
8.80815 4.73630 9.08777 0.151527 0.014284 -0.035774
10.97224 14.47384 12.54277 -1.275793 -0.320040 1.885735
12.34749 14.90824 10.09551 0.537291 0.131485 -0.152139
10.23306 4.50072 11.53047 -0.126439 -0.006583 0.066024
8.78044 14.94718 11.34160 0.855976 0.177499 1.748791
10.93458 4.46227 10.29508 0.179344 0.002634 -0.022621
8.81232 4.49986 11.53071 0.137406 -0.015025 -0.037085
10.93648 14.95636 10.09830 -0.234598 -0.001652 0.209737
12.35698 4.46099 10.29513 -0.168728 -0.012668 0.043374
10.25965 14.91292 11.41004 -1.258303 0.641657 -1.484638
16.59364 9.51932 5.78618 -0.154878 -0.081547 -0.005882
14.49879 9.74905 15.87687 -0.239959 -0.028616 0.023218
13.07373 9.75113 15.88740 0.339314 -0.230793 0.008504
15.17333 9.52263 5.80445 0.202044 0.010531 -0.002898
13.05346 10.74880 5.96706 0.301797 -0.170798 -0.043927
15.19761 8.51863 15.75686 0.241646 0.067188 0.004704
16.62659 10.98015 15.67316 -0.215368 -0.243948 0.072129
14.47432 8.29387 5.94294 -0.167804 -0.019062 -0.012336
16.62217 8.52189 15.74632 -0.183639 0.056776 0.024061
14.47338 10.75110 5.96277 -0.287004 -0.023860 -0.006908
13.05455 8.29324 5.94242 0.160095 -0.026734 -0.004337
15.20153 10.97342 15.69277 0.408324 0.007735 0.006658
16.59320 11.91520 6.35028 -0.115822 -0.128606 -0.076781
14.49287 7.34874 15.35866 -0.259943 -0.009198 0.006570
13.07513 12.12440 15.27076 1.925337 -1.632180 1.066458
15.17879 7.13065 6.36225 0.193316 0.025472 -0.011294
13.06757 7.35165 15.36131 0.275409 -0.154217 -0.082943
15.17125 11.92242 6.36956 0.188191 0.045438 -0.015189
16.60020 7.13133 6.35759 -0.177421 -0.008799 0.001820
14.51229 12.12225 15.25022 -0.671071 -0.108124 0.134751
13.04973 12.97579 7.01723 0.378820 -0.043183 -0.114670
15.19287 6.30583 14.69171 0.114568 -0.036255 -0.027643
16.61980 13.16105 14.53376 0.055175 -0.388976 0.348855
14.47800 6.10711 7.05674 -0.171788 -0.035750 0.021452
16.61371 6.30481 14.68961 -0.082048 -0.006556 0.012051
14.47884 12.99035 7.00792 -0.293079 -0.404993 -0.341911
13.05614 6.10616 7.05640 0.160141 0.016239 -0.007527
15.20610 13.13810 14.54421 0.631387 -0.125911 0.193079
16.60627 13.85415 7.87356 0.342529 -0.211379 -0.247306
14.48756 5.45154 13.79584 -0.217080 0.037405 0.074025
13.08497 13.94814 13.65655 0.957139 -0.300584 1.018598
15.18328 5.29041 7.98470 0.123566 0.009676 -0.024984
13.06385 5.45401 13.79634 0.231449 -0.013828 -0.021474
15.19692 13.89123 7.83373 -0.484954 0.652833 0.805529
16.60447 5.29450 7.98447 -0.118197 -0.037432 0.030903
14.52546 13.95238 13.62976 -1.508968 0.333967 -0.346108
13.04426 14.72492 8.79407 -0.215375 0.199762 0.568456
15.18777 4.83589 12.72358 0.185065 -0.022781 -0.068629
16.62392 14.62626 12.55914 -0.754709 -0.039296 -0.016998
14.48055 4.72869 9.08735 -0.143810 -0.008136 0.020619
16.61037 4.83404 12.72280 -0.184794 -0.007079 -0.002946
14.48276 14.61818 8.86015 0.694477 -0.236403 -0.703797
13.05872 4.72853 9.08778 0.156492 0.016255 -0.033738
15.20706 14.56229 12.54966 0.361881 0.280578 -0.529688
16.62436 14.91027 10.10329 0.183882 0.074555 -0.159087
14.48278 4.49824 11.53140 -0.101615 -0.007713 0.045289
13.07908 14.88183 11.36652 -1.239887 0.625456 -0.290107
15.18556 4.45937 10.29548 0.149873 0.007070 -0.023736
13.06210 4.49913 11.53183 0.109202 -0.010018 -0.020101
15.20947 14.93170 10.07196 -0.897348 0.243518 0.088711
16.60752 4.46111 10.29448 -0.155938 -0.016384 0.068614
14.48743 14.89853 11.32984 1.392476 0.368551 0.530369
7.45073 17.84223 9.19484 -1.544714 1.527045 -4.455632
9.63815 18.49330 9.53306 0.354076 0.872178 -0.814641
8.24212 17.20764 11.03820 2.785482 -2.110075 6.011097
4.74807 15.81526 15.31279 0.359806 0.225406 -1.508326
8.54486 16.95204 13.60982 2.245045 0.687945 -2.554194
6.23905 17.46532 12.75424 0.372495 0.781225 1.351608
3.47768 16.85547 9.74800 -0.956008 0.025387 -0.364886
5.17544 18.65818 9.30623 -0.590385 0.731288 -0.739497
4.14234 18.52341 11.46725 0.455623 -0.072815 -0.299166
5.72198 16.70664 10.62601 -0.648494 -0.320971 0.753513
3.86823 16.79878 13.31514 0.568442 -0.446712 1.317080
10.65499 17.03467 12.20076 -2.744705 -0.197743 2.148368
11.44883 17.10636 10.13007 1.868188 -0.245903 -1.547681
2.05973 17.19522 11.87085 -0.215663 -0.153500 -0.142662
8.13457 16.18150 7.51624 0.046097 -0.344575 -0.562966
5.71318 16.29624 8.11547 -0.014673 -0.075109 -0.708862
10.34749 16.69140 7.92040 0.096879 0.138883 -0.315433
12.78592 16.79547 8.07070 0.306215 -0.563072 0.325646
7.16512 16.40152 14.97222 -4.101252 -0.980693 3.624216
12.98135 17.01455 12.36368 0.785830 -0.044015 -0.375844
9.87710 15.50843 15.45605 0.470503 -0.516538 -0.766677
11.76071 16.13703 14.35133 -0.027969 -0.349139 -0.515145
7.94938 14.80502 16.55853 0.348757 0.281635 -1.517101
14.06026 17.04875 10.27304 0.699900 -0.161241 -0.365492
-----------------------------------------------------------------------------------
total drift: 0.075540 0.079496 0.096507
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2059.4896243202 eV
energy without entropy= -2059.5274246809 energy(sigma->0) = -2059.50222444
d Force = 0.5688592E+01[-0.748E+01, 0.189E+02] d Energy = 0.3478761E+01 0.221E+01
d Force = 0.2199673E+04[ 0.203E+04, 0.237E+04] d Ewald = 0.2184796E+04 0.149E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -3.478761 1 .order -5.688592 -18.859377 7.482194
(g-gl).g = 0.227E+02 g.g = 0.211E+02 gl.gl = 0.116E+03
g(Force) = 0.211E+02 g(Stress)= 0.000E+00 ortho =-0.167E+01
gamma = 0.19536
trial = 0.90928
opt step = 0.54068 (harmonic = 0.65100) maximal distance =0.20078682
next E = -2061.153380 (d E = -5.14252)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) :-0.1187624E+01 (-0.5697218E+02)
number of electron 1023.9999546 magnetization
augmentation part 87.9640974 magnetization
free energy = -0.206067723951E+04 energy without entropy= -0.206070868449E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.3141891E+01 (-0.1269697E+01)
number of electron 1023.9999543 magnetization
augmentation part 87.9458228 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1664
0.1664
free energy = -0.206381913042E+04 energy without entropy= -0.206386852856E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.2340727E+01 (-0.4270265E+00)
number of electron 1023.9999545 magnetization
augmentation part 88.0458831 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3159
0.4428 0.1889
free energy = -0.206147840385E+04 energy without entropy= -0.206150957572E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.3007667E+00 (-0.2462583E+00)
number of electron 1023.9999545 magnetization
augmentation part 88.0211253 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5025
1.1642 0.2274 0.1160
free energy = -0.206177917050E+04 energy without entropy= -0.206181689028E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.2308900E+00 (-0.2444417E+00)
number of electron 1023.9999546 magnetization
augmentation part 87.9101986 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5378
1.5965 0.2431 0.1967 0.1151
free energy = -0.206154828054E+04 energy without entropy= -0.206158939169E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.1895906E+00 (-0.1449239E+00)
number of electron 1023.9999546 magnetization
augmentation part 87.8494008 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5679
1.9601 0.3944 0.2400 0.1381 0.1068
free energy = -0.206135868998E+04 energy without entropy= -0.206138191227E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.4333110E-01 (-0.1253368E+00)
number of electron 1023.9999545 magnetization
augmentation part 87.9808960 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6243
2.4024 0.6612 0.2603 0.2001 0.1205 0.1015
free energy = -0.206131535888E+04 energy without entropy= -0.206135770115E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.4225549E-01 (-0.5226370E-01)
number of electron 1023.9999546 magnetization
augmentation part 88.0810904 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5994
2.5360 0.7609 0.2725 0.2476 0.1595 0.1182 0.1014
free energy = -0.206127310338E+04 energy without entropy= -0.206130723579E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.9166812E-01 (-0.2426746E-01)
number of electron 1023.9999545 magnetization
augmentation part 88.0215782 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5698
2.5388 0.7174 0.4681 0.2744 0.2011 0.1406 0.1181 0.1000
free energy = -0.206118143526E+04 energy without entropy= -0.206121767496E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.1211778E-01 (-0.7055101E-02)
number of electron 1023.9999546 magnetization
augmentation part 87.9614794 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5677
2.4746 0.8080 0.8080 0.2739 0.2219 0.1722 0.1346 0.1002 0.1163
free energy = -0.206116931748E+04 energy without entropy= -0.206120214138E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.7019224E-02 (-0.2334172E-02)
number of electron 1023.9999546 magnetization
augmentation part 87.9202407 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5544
2.4201 0.9294 0.9294 0.2703 0.2703 0.2164 0.1620 0.1002 0.1298 0.1164
free energy = -0.206116229826E+04 energy without entropy= -0.206119630241E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.3215055E-02 (-0.9849731E-03)
number of electron 1023.9999546 magnetization
augmentation part 87.9452957 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5724
2.3823 1.1022 1.1022 0.4965 0.2864 0.2370 0.1943 0.1505 0.1001 0.1286
0.1160
free energy = -0.206115908320E+04 energy without entropy= -0.206119042970E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.1523358E-03 (-0.4249653E-03)
number of electron 1023.9999546 magnetization
augmentation part 87.9844055 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5960
2.2542 1.7441 1.0645 0.6338 0.3078 0.2427 0.2305 0.1793 0.1001 0.1504
0.1162 0.1278
free energy = -0.206115893087E+04 energy without entropy= -0.206119034541E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.1924044E-03 (-0.3596706E-03)
number of electron 1023.9999546 magnetization
augmentation part 87.9955974 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5952
2.2567 1.9583 1.0695 0.6495 0.4358 0.2630 0.2522 0.2029 0.1622 0.1001
0.1161 0.1433 0.1276
free energy = -0.206115873846E+04 energy without entropy= -0.206118894673E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.4579457E-03 (-0.1868973E-03)
number of electron 1023.9999546 magnetization
augmentation part 87.9739085 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5961
2.1746 2.1746 1.0387 0.6784 0.6784 0.2849 0.2558 0.2280 0.1877 0.1001
0.1161 0.1275 0.1572 0.1429
free energy = -0.206115828052E+04 energy without entropy= -0.206118907511E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) : 0.9310016E-04 (-0.9405260E-04)
number of electron 1023.9999546 magnetization
augmentation part 87.9614833 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6116
2.2553 2.1613 1.0191 1.0191 0.8412 0.3416 0.2725 0.2458 0.2104 0.1756
0.1001 0.1161 0.1521 0.1275 0.1365
free energy = -0.206115818742E+04 energy without entropy= -0.206118982478E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.1717191E-04 (-0.5184613E-04)
number of electron 1023.9999546 magnetization
augmentation part 87.9659241 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6194
2.2994 2.2994 1.1798 1.1798 0.7837 0.3980 0.2907 0.2516 0.2311 0.1971
0.1001 0.1715 0.1161 0.1493 0.1273 0.1354
free energy = -0.206115817025E+04 energy without entropy= -0.206118912918E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) : 0.8907107E-04 (-0.1915550E-04)
number of electron 1023.9999546 magnetization
augmentation part 87.9749532 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6197
2.3668 2.3668 1.2250 1.2250 0.7829 0.4845 0.3513 0.2583 0.2583 0.2224
0.1972 0.1001 0.1668 0.1161 0.1502 0.1275 0.1351
free energy = -0.206115808117E+04 energy without entropy= -0.206118920565E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.2040316E-04 (-0.6373954E-05)
number of electron 1023.9999546 magnetization
augmentation part 87.9762512 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6311
2.4593 2.4593 1.2705 1.2705 0.8509 0.6967 0.3928 0.2710 0.2681 0.2333
0.2071 0.1001 0.1859 0.1658 0.1161 0.1494 0.1274 0.1351
free energy = -0.206115810158E+04 energy without entropy= -0.206118954286E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.2823436E-04 (-0.2507113E-05)
number of electron 1023.9999546 magnetization
augmentation part 87.9750076 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6200
2.4870 2.4870 1.2830 1.2830 0.8811 0.7164 0.3894 0.3122 0.2913 0.2379
0.2379 0.2006 0.1001 0.1798 0.1161 0.1651 0.1498 0.1274 0.1350
free energy = -0.206115812981E+04 energy without entropy= -0.206118930237E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.1380398E-04 (-0.1046053E-05)
number of electron 1023.9999546 magnetization
augmentation part 87.9750347 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6393
2.5036 2.5036 1.3737 1.3737 0.8532 0.8532 0.7930 0.3957 0.2815 0.2584
0.2370 0.2126 0.1001 0.1914 0.1161 0.1274 0.1690 0.1350 0.1494 0.1575
free energy = -0.206115814362E+04 energy without entropy= -0.206118951351E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.3068983E-04 (-0.6323508E-06)
number of electron 1023.9999546 magnetization
augmentation part 87.9745335 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6385
2.6496 2.3609 1.4959 1.4959 0.9371 0.9371 0.7702 0.3941 0.2843 0.2557
0.2557 0.2309 0.2065 0.1001 0.1854 0.1161 0.1274 0.1673 0.1350 0.1495
0.1534
free energy = -0.206115817431E+04 energy without entropy= -0.206118939943E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.1838201E-04 (-0.3619600E-06)
number of electron 1023.9999546 magnetization
augmentation part 87.9746990 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6509
2.6459 2.3427 1.6175 1.6175 0.9620 0.9620 0.8125 0.6217 0.4003 0.2740
0.2740 0.2303 0.2303 0.1001 0.1988 0.1161 0.1855 0.1274 0.1668 0.1350
0.1490 0.1514
free energy = -0.206115819269E+04 energy without entropy= -0.206118950637E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.2594545E-04 (-0.3439801E-06)
number of electron 1023.9999546 magnetization
augmentation part 87.9746710 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6648
2.5211 2.5211 2.0677 1.2851 1.1634 1.1634 0.8596 0.7332 0.3981 0.2807
0.2649 0.2542 0.1001 0.2257 0.2257 0.1161 0.1970 0.1834 0.1666 0.1274
0.1350 0.1514 0.1491
free energy = -0.206115821863E+04 energy without entropy= -0.206118948078E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.2755356E-04 (-0.2337561E-06)
number of electron 1023.9999546 magnetization
augmentation part 87.9748175 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6627
2.6180 2.6180 2.0466 1.2934 1.1895 1.1895 0.8277 0.7598 0.3995 0.3995
0.2763 0.2763 0.2427 0.2321 0.1001 0.2122 0.1161 0.1944 0.1829 0.1274
0.1666 0.1350 0.1513 0.1490
free energy = -0.206115824619E+04 energy without entropy= -0.206118956058E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.1478774E-04 (-0.1336504E-06)
number of electron 1023.9999546 magnetization
augmentation part 87.9748709 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6898
2.8104 2.8104 1.9315 1.5026 1.2768 1.2768 0.8729 0.8729 0.7087 0.3984
0.2774 0.2774 0.2541 0.1001 0.2349 0.2238 0.1161 0.2028 0.1274 0.1350
0.1885 0.1803 0.1665 0.1491 0.1513
free energy = -0.206115826097E+04 energy without entropy= -0.206118955521E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.2795915E-04 (-0.3325658E-06)
number of electron 1023.9999546 magnetization
augmentation part 87.9747982 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6953
3.0485 2.7758 1.8432 1.8432 1.2746 1.2746 0.9085 0.9085 0.7152 0.3991
0.3240 0.2826 0.2751 0.2532 0.1001 0.2335 0.2167 0.1161 0.1969 0.1274
0.1350 0.1491 0.1513 0.1834 0.1665 0.1750
free energy = -0.206115828893E+04 energy without entropy= -0.206118958096E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.1256825E-04 (-0.7515739E-07)
number of electron 1023.9999546 magnetization
augmentation part 87.9748853 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7199
3.4879 2.4335 2.4335 1.7340 1.2808 1.1590 1.1590 0.8154 0.8154 0.7251
0.3979 0.2841 0.2765 0.2628 0.1001 0.2387 0.2256 0.2152 0.1161 0.1964
0.1274 0.1350 0.1837 0.1491 0.1513 0.1659 0.1689
free energy = -0.206115830150E+04 energy without entropy= -0.206118959823E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.1392914E-04 (-0.1337419E-06)
number of electron 1023.9999546 magnetization
augmentation part 87.9748614 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7201
3.6690 2.5142 2.5142 1.5474 1.5474 1.1505 1.1505 0.8423 0.8423 0.7220
0.3975 0.2957 0.2785 0.2785 0.2557 0.1001 0.2347 0.2256 0.1161 0.2067
0.1274 0.1350 0.1931 0.1830 0.1491 0.1512 0.1662 0.1679
free energy = -0.206115831543E+04 energy without entropy= -0.206118960943E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.5863076E-05 (-0.3989353E-07)
number of electron 1023.9999546 magnetization
augmentation part 87.9748614 magnetization
free energy = -0.206115832129E+04 energy without entropy= -0.206118961064E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
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231 -70.3670 232 -70.2136
E-fermi : -2.2854 XC(G=0): -2.6972 alpha+bet : -2.4308
Fermi energy: -2.2854465515
k-point 1 : 0.0000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 515.47584 515.47584 515.47584
Ewald 292604.18981-88588.72577 59314.13824 -547.90245 1779.72036 -672.47238
Hartree291484.21453-70400.30598 78737.50272 -508.47182 1807.24854 -509.63395
E(xc) -4006.85579 -4050.15286 -4064.62386 -0.89671 2.29386 0.09885
Local ************146379.28307************ 1056.49529 -3589.43203 1165.31723
n-local -491.71041 -589.15951 -489.42767 9.70415 -24.33249 -13.20099
augment 992.45597 1048.20384 1015.14520 -3.30334 8.86266 11.19517
Kinetic 14842.98610 15675.98072 15741.19476 -4.65599 6.29197 12.61745
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 95.1916325 -9.4006569 10.2457298 0.9691218 -9.3471313 -6.0786395
in kB 13.5930370 -1.3423814 1.4630549 0.1383873 -1.3347381 -0.8680088
external PRESSURE = 4.5712368 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 11220.00
direct lattice vectors reciprocal lattice vectors
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0.000000000 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.314E+00 0.473E+03 0.382E+02 -.207E+00 -.473E+03 -.382E+02 -.393E-01 0.236E+00 0.325E-02 -.271E-04 -.768E-04 -.272E-04
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0.327E+03 -.810E+03 -.110E+04 -.326E+03 0.811E+03 0.109E+04 -.331E+01 -.146E+01 0.645E+01 -.171E-02 -.529E-03 -.941E-03
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-----------------------------------------------------------------------------------------------
-.344E+01 -.934E+02 -.931E+01 -.239E-11 -.205E-10 -.264E-11 0.352E+01 0.935E+02 0.946E+01 0.716E-02 0.758E-02 -.522E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84563 9.51082 5.72782 -0.042950 -0.031290 -0.004621
1.74603 9.76222 15.83290 0.007255 -0.024719 -0.003427
0.32782 9.75499 15.84669 0.016909 0.023595 -0.009779
2.42360 9.51238 5.74128 0.039193 0.012786 -0.000312
0.29416 10.74743 5.91996 0.042986 0.040946 0.014533
2.44915 8.53104 15.72491 0.021523 -0.001990 0.004288
3.86859 10.99568 15.65574 -0.083464 -0.045809 0.041493
1.72141 8.28676 5.90750 -0.057350 -0.002333 -0.007556
3.86746 8.53582 15.71793 -0.014953 0.137803 0.030522
1.71338 10.74094 5.89243 -0.034141 -0.009653 -0.000997
0.30012 8.28998 5.92098 0.058001 0.020964 -0.009524
2.44992 10.98860 15.65506 -0.052012 0.025644 -0.028930
3.83857 11.89759 6.28089 -0.013243 -0.012644 -0.000693
1.74226 7.35415 15.34284 -0.064158 0.027199 0.004714
0.32551 12.13073 15.22276 0.020625 0.166993 -0.086529
2.42980 7.13082 6.34456 0.073909 0.002129 0.000474
0.32201 7.35069 15.34924 0.080907 -0.003934 -0.013580
2.41861 11.90080 6.30479 0.004183 0.009938 0.004140
3.85103 7.13206 6.34178 -0.076960 -0.015412 0.006025
1.74264 12.14648 15.21859 -0.037263 -0.137135 0.102265
0.30072 12.95376 7.00624 0.044416 0.044522 0.038153
2.44426 6.30686 14.68502 0.035869 -0.043091 -0.040530
3.83925 13.22743 14.65216 0.880938 0.401725 -0.382189
1.72714 6.11335 7.05297 -0.066158 -0.012204 0.003299
3.86387 6.30931 14.68183 -0.033251 0.037387 0.031368
1.71780 12.93392 6.99491 -0.013430 -0.030161 -0.029115
0.30727 6.11035 7.05459 0.073110 0.005393 -0.004735
2.44609 13.20738 14.58160 -0.821948 0.095528 -0.043992
3.83996 13.76985 7.85077 0.024856 -0.040755 0.008092
1.73655 5.44775 13.79521 -0.064702 0.033336 0.063500
0.32292 14.02845 13.65115 0.040453 0.052333 -0.090053
2.43343 5.30064 7.98452 0.078092 0.011575 -0.017947
0.31619 5.44838 13.79626 0.072000 -0.001818 0.006650
2.42858 13.78301 7.87899 -0.025969 0.025771 0.053147
3.85434 5.30385 7.98454 -0.080129 -0.011667 0.008375
1.72864 14.08246 13.68485 0.272746 -0.163259 0.197189
0.32492 14.50089 8.92385 -0.100917 0.059879 0.061455
2.43946 4.83210 12.72216 0.086391 -0.017904 -0.050593
3.88259 14.81108 12.67205 0.130512 -0.048200 -0.230228
1.73049 4.73728 9.08668 -0.077063 -0.006739 0.020179
3.85986 4.83199 12.72088 -0.085418 0.009513 0.034752
1.73190 14.45657 8.93227 0.091170 -0.083049 -0.153914
0.31049 4.73358 9.08736 0.077896 0.011085 -0.014458
2.43301 14.78272 12.64995 -0.208868 -0.136756 -0.149026
3.86651 14.78163 10.13125 -0.109700 -0.108675 -0.229324
1.73294 4.49741 11.53060 -0.059103 -0.003241 0.031841
0.31236 14.98937 11.36318 0.243483 0.067768 0.026739
2.43656 4.46421 10.29435 0.080029 -0.001713 -0.013530
0.31232 4.49711 11.53149 0.064846 -0.006925 -0.023694
2.44083 14.89081 10.10065 0.152730 0.000405 0.149320
3.85624 4.46530 10.29379 -0.075207 -0.012612 0.025494
1.74695 15.07485 11.38901 -0.195755 0.116743 -0.106253
8.10549 9.52089 5.75803 -0.057984 0.000769 -0.007169
5.99056 9.76506 15.83300 0.073584 0.400241 0.005879
4.57254 9.77051 15.82337 -0.058010 -0.167644 0.005108
6.68363 9.51582 5.73625 0.039970 0.030559 -0.002207
4.55177 10.74082 5.85235 0.029017 0.022120 0.008230
6.69415 8.53768 15.72790 0.142060 -0.232991 -0.045245
8.11952 10.97800 15.70559 -0.047815 0.589292 -0.155035
5.97778 8.28997 5.89705 -0.060920 -0.018166 0.003505
8.11471 8.53158 15.73877 -0.147037 0.037345 0.041161
5.97529 10.74763 5.85174 -0.020130 -0.018649 0.005222
4.55437 8.28544 5.89217 0.057635 0.033499 -0.009737
6.69676 11.00114 15.68130 -0.102059 -1.089804 0.241745
8.10937 11.92963 6.28440 -0.058654 0.074942 0.039615
5.98955 7.36154 15.33399 -0.031324 0.091018 0.044283
4.56472 12.17180 15.25907 -0.178298 -0.605418 0.306024
6.68248 7.13504 6.34699 0.069365 0.014227 -0.002165
4.57092 7.36114 15.33386 0.037687 -0.075199 -0.051398
6.67927 11.91948 6.25612 0.011617 0.000617 0.007070
8.10214 7.13544 6.35203 -0.075164 -0.021578 0.013621
5.98325 12.14734 15.28279 0.227771 1.181214 -0.529622
4.54314 12.92934 6.94757 -0.000423 0.005459 0.019433
6.69310 6.31301 14.68124 0.074345 -0.053019 -0.039160
8.12110 13.23580 14.70628 0.568804 0.666442 0.060139
5.97742 6.11842 7.05341 -0.074802 -0.013803 0.004524
8.11260 6.31355 14.68237 -0.078143 0.049088 0.054313
5.96391 12.95141 6.91202 0.026669 0.038893 -0.001174
4.55719 6.11711 7.05202 0.081647 0.010088 -0.010229
6.70114 13.23332 14.67096 -0.726976 -0.590673 0.396668
8.09879 13.91621 7.75411 -0.087960 -0.003176 0.027439
5.98682 5.45193 13.79228 -0.087084 0.018786 0.045276
4.55865 14.18378 13.82641 0.061556 -0.020824 0.562293
6.68229 5.30391 7.98530 0.076861 0.008608 -0.019709
4.56696 5.44959 13.79322 0.086218 -0.017137 -0.018492
6.66846 13.84107 7.77352 -0.061028 0.061455 -0.019040
8.10269 5.30108 7.98558 -0.067112 -0.008964 0.003291
5.98792 14.14644 13.81745 0.347618 0.305400 0.475207
4.55361 14.42769 8.89587 -0.050304 -0.041188 0.103528
6.68976 4.83474 12.72071 0.092109 -0.012130 -0.035003
8.14354 14.75127 12.68315 0.065955 0.644778 -0.294760
5.97941 4.74055 9.08691 -0.084963 -0.007464 0.022446
8.10997 4.83699 12.72062 -0.086642 0.012017 0.032381
5.98915 14.37017 8.93448 0.019149 0.013517 -0.269091
4.55953 4.74060 9.08679 0.091741 0.009334 -0.010571
6.68294 14.76960 12.70390 0.067535 -0.801939 -0.881944
8.10001 14.62105 10.14659 0.372231 -0.036432 -0.200996
5.98305 4.49811 11.53009 -0.073470 -0.004069 0.022618
4.59579 14.77872 11.38864 -0.314443 -0.022420 -0.101887
6.68589 4.46534 10.29388 0.079058 -0.000918 -0.016530
4.56255 4.49719 11.53022 0.077172 -0.010572 -0.031607
6.71666 14.49789 10.18061 -0.688271 -0.019171 0.037429
8.10563 4.46491 10.29458 -0.070231 -0.010371 0.012773
5.99296 14.62314 11.40885 0.712333 0.073993 0.689590
12.35261 9.52039 5.80749 -0.071566 0.035471 -0.001563
10.24224 9.75268 15.88371 -0.117290 0.128486 0.056619
8.82078 9.76171 15.86920 0.162671 -0.447620 0.038317
10.93442 9.52093 5.79580 0.079600 -0.006945 -0.001033
8.81255 10.75249 5.90253 0.103330 -0.029246 0.006017
10.94453 8.52431 15.76311 0.167806 -0.144647 -0.021385
12.37718 10.97203 15.72412 -0.310983 0.013370 0.054683
10.22915 8.29350 5.92976 -0.091865 -0.009633 -0.002176
12.36736 8.51844 15.76637 -0.165895 0.080499 0.037063
10.23195 10.74959 5.93533 -0.126192 -0.002670 0.006509
8.80780 8.29481 5.92060 0.092568 0.017782 -0.007420
10.94911 10.98127 15.72738 0.741651 -1.187806 0.388272
12.35450 11.91115 6.38445 -0.145655 -0.001379 -0.019856
10.23851 7.35566 15.35247 -0.095541 0.041468 0.023718
8.83547 12.14134 15.30838 0.265320 -0.499540 0.443464
10.93217 7.13191 6.35915 0.076516 0.007104 0.000593
8.81741 7.36016 15.34646 0.092232 -0.104390 -0.054202
10.93525 11.91052 6.37162 0.135931 -0.000507 -0.001375
12.35106 7.12988 6.36148 -0.071411 -0.011590 0.007115
10.26272 12.11287 15.31027 -1.028195 0.844534 -0.386143
8.81140 12.98728 6.92724 0.145089 -0.041919 -0.076190
10.94178 6.31186 14.68941 0.080309 -0.041980 -0.037198
12.39782 13.11801 14.59347 -1.103458 0.744020 -0.577669
10.22669 6.11101 7.05640 -0.065585 -0.017268 0.008281
12.36258 6.30914 14.69080 -0.085340 0.021987 0.026107
10.23227 12.97008 7.00019 -0.307497 -0.062625 -0.082914
8.80681 6.11545 7.05579 0.069402 0.009377 -0.009206
10.97088 13.13316 14.61884 0.596813 -0.734021 0.566487
12.33622 13.89365 7.82745 -0.247596 0.041948 -0.169588
10.23619 5.45680 13.79349 -0.099360 0.021524 0.051440
8.85579 13.99391 13.69754 -0.830461 0.110012 0.569957
10.93221 5.29331 7.98454 0.068826 0.006395 -0.016963
8.81592 5.45603 13.79326 0.108852 -0.037599 -0.043560
10.92752 13.88916 7.83408 0.233628 0.007072 -0.127041
12.35289 5.29006 7.98467 -0.067566 -0.009394 0.002308
10.25359 13.93649 13.70931 0.435883 0.274842 -0.997421
8.76597 14.57607 8.88073 -0.049181 -0.024640 -0.310616
10.93905 4.83978 12.72155 0.088735 -0.011845 -0.034154
12.37896 14.50680 12.56537 0.241600 -0.034191 0.066205
10.22868 4.73327 9.08751 -0.072760 -0.005041 0.012600
12.35940 4.83932 12.72187 -0.084515 0.003723 0.011217
10.22806 14.72805 8.82146 -0.110877 0.034448 -0.071757
8.80885 4.73650 9.08713 0.073994 0.003770 -0.003584
10.96621 14.47902 12.55775 -0.643908 0.048319 0.983754
12.35233 14.91625 10.09280 0.222454 -0.001529 -0.018466
10.23280 4.50071 11.53115 -0.069692 -0.005119 0.019776
8.78442 14.95858 11.35317 0.440768 0.058898 0.841715
10.93572 4.46255 10.29498 0.078083 -0.004133 -0.009552
8.81251 4.49978 11.53074 0.077838 -0.007822 -0.024877
10.93440 14.95952 10.10303 -0.105808 -0.007574 0.004668
12.35578 4.46121 10.29561 -0.070516 -0.012424 0.014899
10.24970 14.91600 11.40082 -0.448011 0.550737 -0.555891
16.59268 9.51861 5.78630 -0.067540 -0.030401 -0.005955
14.49796 9.74956 15.87710 -0.127103 -0.031458 0.009090
13.07499 9.75011 15.88768 0.173820 -0.120764 0.000032
15.17460 9.52267 5.80461 0.089056 0.007707 -0.004808
13.05520 10.74838 5.96682 0.135076 -0.087363 -0.018404
15.19929 8.51902 15.75666 0.099293 0.032008 0.007015
16.62536 10.97867 15.67368 -0.095256 -0.099974 0.026991
14.47381 8.29370 5.94287 -0.088371 -0.006697 -0.006642
16.62074 8.52262 15.74625 -0.071223 0.018735 0.015994
14.47182 10.75131 5.96275 -0.130327 -0.018981 -0.002806
13.05498 8.29307 5.94241 0.085715 -0.010676 -0.002819
15.20348 10.97296 15.69297 0.195643 0.021896 -0.002059
16.59306 11.91409 6.34971 -0.065896 -0.046395 -0.030485
14.49144 7.34857 15.35875 -0.124154 0.003006 0.003583
13.08119 12.12274 15.27004 0.935881 -0.811980 0.562599
15.17985 7.13117 6.36199 0.089646 0.002850 0.001099
13.06893 7.35022 15.36065 0.132498 -0.054177 -0.032434
15.17194 11.92321 6.36977 0.096099 0.006699 -0.015552
16.59919 7.13150 6.35746 -0.080404 -0.009730 0.005062
14.50635 12.12233 15.24956 -0.256911 -0.061277 0.084150
13.05231 12.97604 7.01839 0.156585 -0.023827 -0.086500
15.19301 6.30553 14.69166 0.066911 -0.018530 -0.017797
16.61985 13.15972 14.53511 0.030574 -0.194693 0.171934
14.47683 6.10687 7.05711 -0.074257 -0.015695 0.003819
16.61373 6.30482 14.68995 -0.051022 -0.006588 -0.000981
14.47678 12.98902 7.00768 -0.114099 -0.196882 -0.183760
13.05709 6.10628 7.05645 0.072145 0.006737 -0.005296
15.20661 13.14055 14.54261 0.366593 -0.142634 0.164369
16.60714 13.85375 7.87306 0.181155 -0.112622 -0.131550
14.48609 5.45221 13.79637 -0.092145 0.008020 0.032383
13.09169 13.94343 13.65593 0.436224 -0.030306 0.561362
15.18347 5.29041 7.98461 0.069856 0.006301 -0.013908
13.06532 5.45429 13.79613 0.099467 -0.012225 -0.006889
15.19358 13.89759 7.84120 -0.227989 0.241160 0.311338
16.60422 5.29418 7.98477 -0.065774 -0.013809 0.009191
14.51460 13.95457 13.62743 -0.702576 0.170094 -0.147593
13.04456 14.72690 8.80107 -0.140516 0.071537 0.215358
15.18874 4.83548 12.72267 0.088179 -0.002208 -0.017885
16.61715 14.62589 12.55914 -0.297048 -0.010955 -0.016067
14.47977 4.72863 9.08710 -0.068071 -0.003894 0.018851
16.60932 4.83381 12.72245 -0.085629 0.003100 0.009404
14.48829 14.61854 8.85745 0.289195 -0.117825 -0.344705
13.05951 4.72870 9.08703 0.075378 0.005944 -0.001055
15.20814 14.56350 12.54608 0.166453 0.137476 -0.281556
16.62353 14.90778 10.10331 0.093247 0.102543 -0.073765
14.48268 4.49812 11.53187 -0.059340 -0.003412 0.012706
13.07530 14.86528 11.35930 -0.552103 0.811318 -0.000569
15.18645 4.45962 10.29541 0.066757 -0.001245 -0.011364
13.06219 4.49901 11.53181 0.063536 -0.003778 -0.014020
15.20520 14.92567 10.07426 -0.428855 0.253071 0.040893
16.60639 4.46127 10.29509 -0.065369 -0.012781 0.027232
14.49948 14.89016 11.33308 0.471824 0.375781 0.260759
7.46429 17.84265 9.20806 -1.095824 0.718472 -2.522414
9.64769 18.46917 9.53477 -0.074085 0.926741 -0.514596
8.31165 17.18195 11.16618 1.068665 -1.030510 1.816287
4.94576 15.84359 15.24050 -1.908108 -0.174782 -0.268663
8.59498 16.89818 13.53963 0.885319 0.727183 -0.774942
6.25263 17.40054 12.77204 0.315719 1.252069 1.538554
3.48121 16.86017 9.75053 -0.600063 -0.067115 -0.243522
5.17241 18.66129 9.31042 -0.292567 0.359770 -0.563217
4.14766 18.51564 11.46883 0.246906 0.126439 -0.223527
5.73276 16.71109 10.66453 -0.508244 -0.340529 -0.436700
3.87677 16.80162 13.31330 0.405976 -0.418161 0.953895
10.51810 16.99295 12.24767 0.418730 -0.085253 1.373205
11.44287 17.10223 10.13272 1.852132 -0.186520 -0.338442
2.07071 17.19460 11.87333 -0.395478 -0.078832 -0.126755
8.13953 16.18949 7.52466 -0.107992 -0.349453 -0.464186
5.71448 16.29331 8.11724 -0.025913 -0.019608 -0.453838
10.35264 16.69781 7.93950 0.006595 -0.034210 -0.599690
12.76099 16.80560 8.12263 0.702605 -0.520220 -0.548691
7.09026 16.34419 14.91812 -1.848526 -0.270899 3.104398
12.94402 17.01258 12.33290 -0.156286 -0.237450 -0.226081
9.87051 15.53083 15.39741 -0.382697 -0.391802 -0.279243
11.66337 16.12557 14.33554 1.083847 0.005608 -0.629147
7.94912 14.87125 16.47214 0.240149 -0.443611 -0.572277
14.02516 17.03970 10.28105 0.759761 0.042534 -0.418901
-----------------------------------------------------------------------------------
total drift: 0.082656 0.076602 0.096327
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2061.1583212943 eV
energy without entropy= -2061.1896106354 energy(sigma->0) = -2061.16875107
d Force = 0.1535429E+01[ 0.378E-01, 0.303E+01] d Energy = 0.1668697E+01-0.133E+00
d Force =-0.8457107E+03[-0.870E+03,-0.821E+03] d Ewald =-0.8450036E+03-0.707E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.2791802E+00 (-0.5694007E+02)
number of electron 1023.9999587 magnetization
augmentation part 87.6800182 magnetization
free energy = -0.206143749561E+04 energy without entropy= -0.206146148027E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.2759613E+01 (-0.1335259E+01)
number of electron 1023.9999591 magnetization
augmentation part 88.2020775 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2002
0.2002
free energy = -0.206419710816E+04 energy without entropy= -0.206421899831E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.1454028E+01 (-0.8168943E+00)
number of electron 1023.9999587 magnetization
augmentation part 88.0077269 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2711
0.4278 0.1143
free energy = -0.206274307983E+04 energy without entropy= -0.206276953621E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.4376211E+00 (-0.2120047E+00)
number of electron 1023.9999587 magnetization
augmentation part 87.8087895 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4830
1.1381 0.1874 0.1235
free energy = -0.206230545868E+04 energy without entropy= -0.206232612138E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.1122125E+00 (-0.1287264E+00)
number of electron 1023.9999587 magnetization
augmentation part 87.9643463 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5437
1.6113 0.2730 0.1785 0.1120
free energy = -0.206241767118E+04 energy without entropy= -0.206242662447E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.2329405E+00 (-0.1053053E+00)
number of electron 1023.9999589 magnetization
augmentation part 87.8787647 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6736
2.1061 0.7860 0.2180 0.1125 0.1454
free energy = -0.206218473067E+04 energy without entropy= -0.206221728449E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.1626577E+00 (-0.7074820E-01)
number of electron 1023.9999587 magnetization
augmentation part 87.9586262 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6725
2.3607 1.0149 0.2357 0.1722 0.1120 0.1397
free energy = -0.206234738833E+04 energy without entropy= -0.206236869483E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.2497871E+00 (-0.6810500E-01)
number of electron 1023.9999587 magnetization
augmentation part 87.9510838 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6163
2.4144 1.0216 0.2963 0.1942 0.1566 0.1124 0.1186
free energy = -0.206209760127E+04 energy without entropy= -0.206212394077E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.6005028E-01 (-0.2026051E-01)
number of electron 1023.9999588 magnetization
augmentation part 87.9262397 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6295
2.5180 0.9762 0.7527 0.2239 0.1921 0.1416 0.1113 0.1204
free energy = -0.206203755099E+04 energy without entropy= -0.206206771126E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.1397571E-01 (-0.7197129E-02)
number of electron 1023.9999588 magnetization
augmentation part 87.9046666 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6280
2.5896 1.0489 1.0489 0.2241 0.2241 0.1469 0.1469 0.1119 0.1108
free energy = -0.206205152670E+04 energy without entropy= -0.206207861672E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.2128173E-01 (-0.6479978E-02)
number of electron 1023.9999588 magnetization
augmentation part 87.8883300 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6160
2.5992 1.1420 1.1420 0.3443 0.2392 0.1830 0.1574 0.1304 0.1135 0.1084
free energy = -0.206203024497E+04 energy without entropy= -0.206205833120E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.3516758E-02 (-0.2163248E-02)
number of electron 1023.9999588 magnetization
augmentation part 87.9258346 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6590
2.6115 1.5744 1.1505 0.7960 0.2433 0.2074 0.1762 0.1433 0.1267 0.1123
0.1070
free energy = -0.206202672822E+04 energy without entropy= -0.206205472226E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.9319598E-03 (-0.1066634E-02)
number of electron 1023.9999588 magnetization
augmentation part 87.9492180 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6522
2.6185 1.9257 1.0821 0.8825 0.2525 0.2082 0.2082 0.1611 0.1416 0.1257
0.1124 0.1073
free energy = -0.206202579626E+04 energy without entropy= -0.206205133377E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.3631203E-02 (-0.5179955E-03)
number of electron 1023.9999588 magnetization
augmentation part 87.9425545 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6485
2.6623 2.0716 1.0513 0.8743 0.4741 0.2440 0.2237 0.1809 0.1635 0.1408
0.1254 0.1123 0.1069
free energy = -0.206202216505E+04 energy without entropy= -0.206204960234E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.6774363E-04 (-0.1560072E-03)
number of electron 1023.9999588 magnetization
augmentation part 87.9210662 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6669
2.6496 2.3448 0.9712 0.9712 0.8882 0.2459 0.2459 0.1901 0.1901 0.1544
0.1409 0.1251 0.1070 0.1123
free energy = -0.206202209731E+04 energy without entropy= -0.206204961800E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) : 0.1049471E-03 (-0.7663917E-04)
number of electron 1023.9999588 magnetization
augmentation part 87.9110645 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6652
2.7744 2.3389 1.0476 1.0476 0.9423 0.3457 0.2565 0.2078 0.2078 0.1703
0.1546 0.1401 0.1252 0.1069 0.1123
free energy = -0.206202199236E+04 energy without entropy= -0.206204921942E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) : 0.6205869E-04 (-0.4821249E-04)
number of electron 1023.9999588 magnetization
augmentation part 87.9209486 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6786
2.9537 2.2962 1.1646 1.1646 0.9614 0.6043 0.2682 0.2353 0.2184 0.1845
0.1070 0.1123 0.1710 0.1251 0.1404 0.1506
free energy = -0.206202193030E+04 energy without entropy= -0.206204958358E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) : 0.4187994E-04 (-0.2243478E-04)
number of electron 1023.9999588 magnetization
augmentation part 87.9325812 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6922
3.0936 2.2363 1.3096 1.3096 0.9565 0.8447 0.3431 0.2541 0.2300 0.2047
0.1847 0.1070 0.1123 0.1251 0.1654 0.1403 0.1505
free energy = -0.206202188842E+04 energy without entropy= -0.206204946563E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.1123313E-05 (-0.1517085E-04)
number of electron 1023.9999588 magnetization
augmentation part 87.9293815 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6842
3.1424 2.2520 1.4528 1.3188 0.9225 0.9225 0.3909 0.2764 0.2396 0.2163
0.1070 0.1123 0.1983 0.1831 0.1251 0.1402 0.1501 0.1652
free energy = -0.206202188955E+04 energy without entropy= -0.206204946841E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) : 0.9166426E-05 (-0.5211481E-05)
number of electron 1023.9999588 magnetization
augmentation part 87.9293815 magnetization
free energy = -0.206202188038E+04 energy without entropy= -0.206204961868E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
1 -57.8477 2 -57.8646 3 -57.8498 4 -57.8376 5 -57.8670
6 -57.8496 7 -57.8935 8 -57.8574 9 -57.8691 10 -57.8530
11 -57.8461 12 -57.8925 13 -57.8624 14 -57.8617 15 -57.8574
16 -57.8642 17 -57.8648 18 -57.8203 19 -57.8580 20 -57.8836
21 -57.8675 22 -57.8400 23 -57.9693 24 -57.8472 25 -57.8590
26 -57.8419 27 -57.8448 28 -57.9229 29 -57.9545 30 -57.8475
31 -57.9230 32 -57.8433 33 -57.8432 34 -57.8744 35 -57.8539
36 -57.8968 37 -57.9520 38 -57.8630 39 -58.3396 40 -57.8611
41 -57.8625 42 -58.0278 43 -57.8635 44 -58.4900 45 -58.4782
46 -57.8547 47 -58.0940 48 -57.8430 49 -57.8413 50 -58.2453
51 -57.8464 52 -58.3050 53 -57.8458 54 -57.8873 55 -57.8611
56 -57.8370 57 -57.8727 58 -57.8842 59 -58.0195 60 -57.8616
61 -57.8896 62 -57.8761 63 -57.8479 64 -57.9689 65 -57.9230
66 -57.8761 67 -57.8980 68 -57.8585 69 -57.8768 70 -57.8942
71 -57.8582 72 -57.9642 73 -57.8335 74 -57.8472 75 -58.3636
76 -57.8425 77 -57.8546 78 -57.9259 79 -57.8372 80 -58.2523
81 -58.2567 82 -57.8569 83 -58.3252 84 -57.8453 85 -57.8532
86 -58.2815 87 -57.8574 88 -58.5253 89 -58.2813 90 -57.8674
91 -58.4984 92 -57.8581 93 -57.8643 94 -58.3940 95 -57.8595
96 -58.4219 97 -58.2808 98 -57.8571 99 -58.5499 100 -57.8477
101 -57.8440 102 -58.3761 103 -57.8500 104 -58.5041 105 -57.8418
106 -57.9031 107 -57.9020 108 -57.8443 109 -57.8682 110 -57.8649
111 -57.9138 112 -57.8624 113 -57.8569 114 -57.8678 115 -57.8511
116 -57.9370 117 -57.8984 118 -57.8809 119 -58.1041 120 -57.8672
121 -57.8796 122 -57.8797 123 -57.8651 124 -57.9959 125 -57.9048
126 -57.8486 127 -58.0817 128 -57.8474 129 -57.8587 130 -57.8694
131 -57.8451 132 -58.1826 133 -58.1551 134 -57.8528 135 -58.5856
136 -57.8534 137 -57.8539 138 -58.0455 139 -57.8625 140 -58.5916
141 -58.3144 142 -57.8652 143 -58.7772 144 -57.8632 145 -57.8654
146 -58.3312 147 -57.8651 148 -58.7227 149 -58.7527 150 -57.8554
151 -58.4735 152 -57.8504 153 -57.8477 154 -58.5952 155 -57.8502
156 -58.6340 157 -57.8546 158 -57.8600 159 -57.8517 160 -57.8557
161 -57.8812 162 -57.8565 163 -57.8521 164 -57.8640 165 -57.8520
166 -57.9006 167 -57.8549 168 -57.8636 169 -57.8799 170 -57.8653
171 -57.9326 172 -57.8685 173 -57.8677 174 -57.9003 175 -57.8675
176 -57.8724 177 -57.9367 178 -57.8449 179 -57.8612 180 -57.8495
181 -57.8546 182 -57.9638 183 -57.8521 184 -57.8864 185 -57.9182
186 -57.8476 187 -58.2903 188 -57.8489 189 -57.8496 190 -58.0100
191 -57.8595 192 -57.9997 193 -58.3630 194 -57.8626 195 -57.9784
196 -57.8657 197 -57.8600 198 -58.3156 199 -57.8686 200 -58.0315
201 -58.0434 202 -57.8563 203 -58.7669 204 -57.8458 205 -57.8466
206 -58.3376 207 -57.8463 208 -58.5110 209 -70.9257 210 -70.4349
211 -70.7017 212 -70.3406 213 -70.9415 214 -70.4143 215 -70.5437
216 -70.5406 217 -70.6317 218 -71.2108 219 -70.9140 220 -70.9250
221 -71.0819 222 -70.3080 223 -70.5381 224 -70.3218 225 -70.7131
226 -70.1735 227 -70.9069 228 -70.4819 229 -70.6870 230 -70.4001
231 -70.4990 232 -70.1723
E-fermi : -2.2885 XC(G=0): -2.7118 alpha+bet : -2.4308
Fermi energy: -2.2884752537
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.3320 2.00000
2 -22.0306 2.00000
3 -21.9783 2.00000
4 -21.9543 2.00000
5 -21.8118 2.00000
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-----------------------------------------------------------------------------------------------
-.296E+01 -.951E+02 -.866E+01 -.159E-11 -.546E-11 0.239E-11 0.304E+01 0.954E+02 0.846E+01 -.369E-02 -.191E+00 0.290E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84422 9.50989 5.72757 0.107922 0.037885 -0.001183
1.74590 9.76138 15.83257 0.042053 0.082723 -0.022247
0.32873 9.75583 15.84619 -0.096885 -0.119901 -0.000827
2.42482 9.51286 5.74122 -0.113526 -0.023185 0.003059
0.29562 10.74856 5.92044 -0.144274 -0.032787 0.001853
2.44964 8.53076 15.72520 -0.072655 0.037847 0.007555
3.86535 10.99460 15.65725 -0.210735 -0.695980 0.236188
1.71915 8.28684 5.90719 0.191048 -0.017547 0.005638
3.86710 8.54041 15.71915 0.097864 -0.231987 -0.049024
1.71214 10.74052 5.89237 0.103953 0.028740 0.006274
0.30236 8.29074 5.92064 -0.200800 -0.042177 0.013311
2.44776 10.98981 15.65379 -0.024995 -0.247904 0.090971
3.83783 11.89715 6.28102 0.068793 0.007344 0.009128
1.74007 7.35546 15.34303 0.186705 -0.052712 -0.035308
0.32581 12.13660 15.21989 0.003258 -0.610956 0.341483
2.43235 7.13066 6.34467 -0.197395 0.032545 -0.012996
0.32477 7.35092 15.34881 -0.200005 -0.039365 -0.024040
2.41892 11.90117 6.30499 -0.063940 -0.030645 -0.011385
3.84834 7.13141 6.34204 0.214341 0.033256 -0.010405
1.74120 12.14150 15.22266 -0.290928 0.236407 -0.051887
0.30231 12.95543 7.00757 -0.002908 -0.197470 -0.179339
2.44596 6.30545 14.68348 -0.191295 0.082415 0.059079
3.86728 13.23752 14.64099 -1.590091 -0.917911 0.657280
1.72501 6.11300 7.05294 0.178213 -0.003912 0.009043
3.86231 6.31052 14.68261 0.201653 -0.024960 -0.040354
1.71751 12.93303 6.99395 0.066843 0.021550 0.011335
0.30970 6.11055 7.05434 -0.185461 -0.010877 0.015764
2.41582 13.21031 14.58166 1.824010 -0.070379 0.204713
3.84093 13.76798 7.85147 -0.027613 0.044752 0.085020
1.73450 5.44857 13.79731 0.177128 -0.038911 -0.058356
0.32547 14.02973 13.64852 -0.119811 -0.091460 0.039348
2.43644 5.30111 7.98386 -0.244420 -0.018362 0.035955
0.31851 5.44812 13.79651 -0.176613 -0.009492 -0.011467
2.42774 13.78361 7.88069 0.072760 -0.136874 -0.156567
3.85133 5.30361 7.98468 0.263211 -0.000694 0.016007
1.73817 14.07729 13.69064 -0.886004 0.172875 -0.284126
0.32267 14.50273 8.92551 0.190725 -0.091056 -0.235342
2.44250 4.83167 12.72085 -0.230466 0.016950 0.039572
3.88557 14.80984 12.66068 -0.347499 -0.140641 0.339056
1.72785 4.73704 9.08760 0.227377 0.023223 -0.038186
3.85693 4.83243 12.72237 0.246345 -0.029431 -0.085840
1.73520 14.45352 8.92643 -0.078431 0.162630 0.342714
0.31324 4.73389 9.08722 -0.209098 0.004667 -0.004162
2.42317 14.77693 12.64344 0.512690 0.068328 -0.029691
3.86233 14.77686 10.12266 0.182101 -0.065859 0.236321
1.73060 4.49728 11.53151 0.235121 0.002527 -0.014545
0.32044 14.99259 11.36397 -0.501070 0.098455 -0.178353
2.43920 4.46401 10.29384 -0.195484 -0.002415 0.027875
0.31492 4.49689 11.53063 -0.228615 0.007343 0.039427
2.44660 14.89030 10.10592 -0.359665 -0.056770 -0.384902
3.85384 4.46470 10.29453 0.203682 0.004863 -0.017780
1.74093 15.07956 11.38626 0.243780 -0.022382 0.110771
8.10356 9.52111 5.75766 0.164042 -0.044417 0.008369
5.99248 9.77791 15.83309 -0.251257 -1.376691 0.060099
4.57143 9.76444 15.82347 -0.137024 0.265614 0.027966
6.68493 9.51689 5.73612 -0.110626 -0.035162 0.000860
4.55277 10.74134 5.85261 -0.075742 -0.016727 0.004954
6.69869 8.52942 15.72655 -0.273724 0.404094 0.115079
8.11719 10.99722 15.70019 -0.117928 -2.046772 0.504477
5.97544 8.28959 5.89720 0.190144 0.011045 0.003357
8.11026 8.53211 15.74048 0.234413 -0.423276 -0.063429
5.97463 10.74700 5.85199 0.057978 0.016424 0.016178
4.55659 8.28669 5.89186 -0.183371 -0.062268 0.017291
6.69280 10.96189 15.68944 0.364179 2.385018 -0.511042
8.10693 11.93241 6.28608 0.179744 -0.209982 -0.093165
5.98841 7.36506 15.33558 0.148906 -0.264361 -0.135853
4.55481 12.14788 15.27160 0.714925 1.324754 -0.604210
6.68491 7.13533 6.34708 -0.200634 0.016776 -0.002681
4.57237 7.35905 15.33215 -0.151744 0.114079 0.048345
6.67995 11.91941 6.25651 -0.065385 0.081819 0.044946
8.09951 7.13459 6.35261 0.224927 0.048771 -0.013109
5.99038 12.18592 15.26612 -0.983055 -2.758909 1.268630
4.54294 12.92942 6.94843 0.052893 -0.023083 -0.019275
6.69615 6.31096 14.67965 -0.264553 0.121694 0.099831
8.13885 13.26590 14.71589 -1.226675 -0.807333 1.367012
5.97499 6.11801 7.05339 0.198287 -0.000918 0.007410
8.10956 6.31491 14.68394 0.296750 -0.100887 -0.088648
5.96498 12.95348 6.91201 -0.080677 -0.076487 -0.094525
4.55990 6.11744 7.05161 -0.207135 -0.007312 0.011115
6.67590 13.21120 14.68446 1.732841 1.599447 -0.933580
8.09564 13.91656 7.75450 -0.005798 -0.217579 -0.324833
5.98409 5.45233 13.79387 0.215647 -0.047194 -0.067092
4.56387 14.17914 13.84146 0.689055 0.741938 -0.456740
6.68525 5.30424 7.98455 -0.242450 -0.015918 0.031144
4.56973 5.44880 13.79264 -0.191452 0.031974 0.048187
6.66610 13.84414 7.77216 0.114226 -0.027895 -0.137673
8.10014 5.30087 7.98556 0.234843 -0.006899 0.019275
6.00717 14.15477 13.82367 -0.281665 0.242114 0.387800
4.55146 14.42621 8.89992 0.025509 -0.174936 -0.436149
6.69308 4.83449 12.71980 -0.264494 0.012218 0.023672
8.14265 14.77786 12.67496 -0.302650 -0.033565 0.831933
5.97646 4.74030 9.08788 0.253147 0.024023 -0.042836
8.10692 4.83752 12.72191 0.270288 -0.029144 -0.088084
5.98942 14.37167 8.92464 -0.460441 0.109683 0.158209
4.56278 4.74086 9.08677 -0.251428 0.011670 -0.014955
6.68807 14.72631 12.67830 0.745535 -0.764387 0.401271
8.11285 14.61738 10.13728 -0.804050 0.311867 0.743745
5.98020 4.49795 11.53064 0.267443 0.004771 -0.008560
4.58361 14.77755 11.38244 0.956236 0.091050 0.164330
6.68852 4.46518 10.29329 -0.199625 -0.001939 0.025434
4.56558 4.49681 11.52903 -0.257714 0.013078 0.075997
6.69095 14.49717 10.17940 1.329014 0.293611 0.127268
8.10339 4.46440 10.29488 0.192471 0.002076 0.004393
6.01756 14.62495 11.43318 -1.358010 -0.010763 -0.861004
12.35019 9.52170 5.80738 0.222825 -0.152081 0.002654
10.23735 9.75551 15.88601 0.561111 -1.126599 0.112259
8.82760 9.74313 15.87063 -0.595596 1.179888 -0.066612
10.93720 9.52064 5.79571 -0.257484 0.043965 0.006581
8.81617 10.75118 5.90278 -0.322528 0.163258 0.048813
10.95016 8.51895 15.76260 -0.391028 0.017008 0.070047
12.36644 10.97148 15.72649 1.411314 -0.861351 0.283522
10.22568 8.29330 5.92970 0.301759 -0.024116 0.012424
12.36197 8.52085 15.76779 0.428983 -0.187556 -0.043016
10.22758 10.74939 5.93567 0.360712 -0.050487 0.012131
8.81128 8.29544 5.92038 -0.290663 -0.018780 0.005754
10.97718 10.93584 15.74248 -2.006113 2.255157 -0.568065
12.34905 11.91057 6.38350 0.430520 -0.058128 -0.033709
10.23503 7.35731 15.35331 0.322064 -0.181020 -0.090424
8.84229 12.12282 15.32673 -0.612265 1.663996 -0.614923
10.93487 7.13195 6.35934 -0.228422 0.023482 -0.005902
8.82076 7.35693 15.34465 -0.257806 0.019190 0.041419
10.94033 11.91038 6.37163 -0.520196 -0.022379 -0.014273
12.34855 7.12934 6.36184 0.222599 0.021617 -0.003266
10.22800 12.13628 15.29892 1.888314 -2.591122 1.263849
8.81602 12.98657 6.92455 -0.478170 0.088099 0.041753
10.94492 6.31031 14.68790 -0.282897 0.079771 0.063810
12.36059 13.13970 14.57694 2.607923 -1.987866 1.726619
10.22457 6.11047 7.05651 0.189585 0.004667 0.002818
12.35925 6.30976 14.69147 0.298597 -0.019473 -0.025263
10.22158 12.96806 6.99720 0.574165 -0.023419 -0.045235
8.80917 6.11577 7.05542 -0.186296 -0.013830 0.014811
10.99127 13.10221 14.64088 -1.953700 1.570740 -1.586898
12.32717 13.89485 7.81857 0.518743 0.144526 0.083098
10.23304 5.45724 13.79525 0.243404 -0.053249 -0.075145
8.82490 13.99222 13.71072 1.481457 1.105394 -0.569987
10.93491 5.29355 7.98390 -0.229648 -0.015266 0.026373
8.81950 5.45458 13.79186 -0.248594 0.054964 0.080048
10.93404 13.88931 7.82791 -0.595122 -0.017713 -0.156507
12.35030 5.28982 7.98465 0.240581 -0.007406 0.022379
10.26411 13.93518 13.66821 -1.463236 -1.186853 2.162974
8.76379 14.57535 8.86832 0.116768 0.071345 0.130152
10.94219 4.83956 12.72069 -0.248899 0.009495 0.017237
12.38482 14.50444 12.56804 -0.638255 0.035378 0.598989
10.22614 4.73306 9.08813 0.222815 0.013134 -0.019860
12.35643 4.83957 12.72246 0.247382 -0.006481 -0.028725
10.22320 14.72818 8.81550 0.233804 0.134902 -0.133743
8.81149 4.73655 9.08730 -0.210747 0.014856 -0.032022
10.94323 14.47841 12.59001 1.139327 1.084805 -1.889149
12.35891 14.91224 10.09339 -0.628402 0.354609 -0.042408
10.23012 4.50051 11.53162 0.249859 0.005047 0.001584
8.80022 14.95533 11.38139 -0.595880 0.132492 -1.156136
10.93830 4.46224 10.29464 -0.194871 -0.001318 0.004414
8.81555 4.49950 11.52972 -0.257029 0.010012 0.053274
10.93116 14.95766 10.10088 -0.010123 0.034031 -0.283331
12.35353 4.46060 10.29597 0.188986 0.001299 0.014437
10.23655 14.93668 11.38297 0.810616 0.214991 1.015693
16.59043 9.51773 5.78600 0.180122 0.034855 -0.000794
14.49325 9.74804 15.87735 0.427275 0.133637 -0.014586
13.08137 9.74574 15.88754 -0.376789 -0.093764 0.045710
15.17756 9.52296 5.80434 -0.235674 -0.036157 0.005982
13.05978 10.74507 5.96620 -0.351682 0.130654 0.031030
15.20246 8.52012 15.75704 -0.213997 -0.121806 -0.022433
16.62213 10.97537 15.67451 0.241282 0.233714 -0.070788
14.47050 8.29352 5.94264 0.289990 -0.011747 0.006882
16.61857 8.52302 15.74693 0.157968 0.048297 0.003757
14.46734 10.75044 5.96265 0.339593 -0.024217 -0.014715
13.05822 8.29272 5.94230 -0.287623 0.024507 -0.002171
15.21040 10.97407 15.69279 -0.235107 -0.374705 0.120302
16.59047 11.91277 6.34876 0.238363 0.038168 0.014142
14.48714 7.34878 15.35885 0.330856 0.016890 -0.002268
13.11592 12.09083 15.29308 -2.256013 1.798063 -0.965317
15.18294 7.13103 6.36216 -0.235893 0.022451 -0.006690
13.07360 7.34874 15.35966 -0.357351 0.031385 0.012672
15.17547 11.92309 6.36904 -0.208080 -0.159551 -0.088800
16.59645 7.13102 6.35773 0.225043 0.029624 -0.010361
14.49893 12.11982 15.25328 1.169520 -0.224996 0.169974
13.05735 12.97496 7.01433 -0.310056 -0.093141 -0.140513
15.19564 6.30493 14.69097 -0.228896 0.016042 0.007913
16.62106 13.15253 14.54138 0.237809 0.364943 -0.293646
14.47441 6.10636 7.05708 0.208690 -0.001940 0.010196
16.61167 6.30455 14.68974 0.203908 0.048761 0.028997
14.47320 12.98174 7.00039 0.163659 0.331511 0.231074
13.05953 6.10649 7.05622 -0.200535 -0.009624 0.012521
15.22113 13.13359 14.55002 -0.996043 0.518084 -0.527097
16.61401 13.84941 7.86800 -0.416644 0.251040 0.279882
14.48310 5.45220 13.79741 0.230364 -0.000178 -0.004212
13.10596 13.94454 13.67886 -1.392874 0.542211 -0.691828
15.18619 5.29066 7.98410 -0.234518 -0.013326 0.025716
13.06860 5.45366 13.79596 -0.247364 0.011346 0.014470
15.18604 13.90417 7.85006 0.517656 -0.572341 -0.638742
16.60169 5.29378 7.98500 0.235289 0.006171 0.004081
14.49164 13.96035 13.62263 1.761470 -0.415078 0.579965
13.03875 14.72881 8.80630 0.286796 -0.148432 -0.382615
15.19181 4.83559 12.72240 -0.234761 -0.005750 -0.021944
16.60851 14.62563 12.55849 0.592126 -0.053145 0.051803
14.47741 4.72851 9.08798 0.211615 0.017765 -0.029768
16.60639 4.83405 12.72300 0.240464 -0.001738 -0.016247
14.49722 14.61362 8.84488 -0.694901 0.312309 0.515170
13.06216 4.72885 9.08736 -0.207616 0.016500 -0.033237
15.21432 14.56844 12.53650 -0.627657 -0.095608 0.411041
16.62770 14.91314 10.10033 -0.419553 0.160849 0.161556
14.48034 4.49804 11.53215 0.225265 0.010191 0.017631
13.05491 14.90615 11.36284 0.796049 0.460762 0.548512
15.18870 4.45944 10.29498 -0.177413 0.000156 0.020780
13.06471 4.49892 11.53126 -0.220462 0.006586 0.022412
15.19002 14.93885 10.07477 0.579384 0.280224 -0.184164
16.60431 4.46068 10.29589 0.187312 0.004995 -0.007093
14.51255 14.90944 11.34199 -0.872192 0.496801 -0.262074
7.41342 17.87141 9.09986 0.342438 0.445352 -0.368464
9.63999 18.51844 9.51318 -0.374982 -0.449558 -0.356694
8.32042 17.15309 11.17624 0.720328 -0.333072 0.507861
4.77128 15.82256 15.26534 -0.428341 0.028607 -0.389329
8.60593 16.95407 13.54303 -0.142219 0.187146 0.144549
6.25866 17.48298 12.82528 0.220713 0.532197 0.888963
3.45528 16.85514 9.73946 -0.550037 0.133914 -0.211591
5.16212 18.67426 9.28565 -0.473937 0.264313 -0.446073
4.15499 18.52457 11.45904 0.368579 -0.266330 -0.068840
5.70695 16.69516 10.62792 0.194829 -0.141973 0.718172
3.88892 16.78336 13.35266 0.372859 0.057594 0.093008
10.60253 17.01011 12.27988 -1.141047 -0.099217 0.893980
11.52047 17.09675 10.11777 0.878203 -0.181065 -0.635971
2.04935 17.19173 11.86699 0.152128 -0.198735 0.044475
8.13273 16.17146 7.50180 0.186563 -0.275569 -0.507487
5.71280 16.29396 8.09807 -0.366072 -0.134445 -0.497659
10.35036 16.69327 7.90590 0.206818 0.266612 0.065431
12.80161 16.77963 8.07489 0.350888 -0.522585 -0.202975
7.05269 16.36156 15.06996 -1.652134 -0.224230 1.270717
12.95614 17.00398 12.33897 0.308047 -0.111360 -0.643708
9.85834 15.50398 15.41509 0.209167 0.148986 -1.294925
11.75510 16.13145 14.31797 0.257199 -0.600368 0.073332
7.95892 14.82069 16.49170 0.093165 -0.319509 -0.651150
14.07311 17.04588 10.26021 0.863397 0.078293 -0.480579
-----------------------------------------------------------------------------------
total drift: 0.073681 0.084268 0.087467
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2062.0218803804 eV
energy without entropy= -2062.0496186756 energy(sigma->0) = -2062.03112648
d Force = 0.9093070E+00[-0.162E+01, 0.343E+01] d Energy = 0.8635591E+00 0.457E-01
d Force = 0.9003273E+03[ 0.884E+03, 0.916E+03] d Ewald = 0.9000908E+03 0.236E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.863559 1 .order -0.909307 -3.433998 1.615384
(g-gl).g = 0.459E+01 g.g = 0.413E+01 gl.gl = 0.211E+02
g(Force) = 0.413E+01 g(Stress)= 0.000E+00 ortho =-0.102E+00
gamma = 0.21769
trial = 0.83556
opt step = 0.55818 (harmonic = 0.56825) maximal distance =0.10142878
next E = -2062.291686 (d E = -1.13336)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.2208510E+00 (-0.6203122E+01)
number of electron 1023.9999549 magnetization
augmentation part 87.9664151 magnetization
free energy = -0.206224274058E+04 energy without entropy= -0.206227345106E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.1898639E+00 (-0.1127188E+00)
number of electron 1023.9999549 magnetization
augmentation part 87.9032734 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2389
0.2389
free energy = -0.206243260451E+04 energy without entropy= -0.206245858704E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.1018522E+00 (-0.3637428E-01)
number of electron 1023.9999549 magnetization
augmentation part 87.9440746 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3442
0.5482 0.1402
free energy = -0.206233075227E+04 energy without entropy= -0.206236328085E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.7440719E-02 (-0.1957611E-01)
number of electron 1023.9999549 magnetization
augmentation part 87.9628460 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6160
1.5327 0.2063 0.1090
free energy = -0.206233819299E+04 energy without entropy= -0.206237067403E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.1431390E-01 (-0.1843973E-01)
number of electron 1023.9999549 magnetization
augmentation part 87.9049658 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6554
2.0062 0.3303 0.1813 0.1038
free energy = -0.206232387909E+04 energy without entropy= -0.206235452568E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.1192953E-01 (-0.1406864E-01)
number of electron 1023.9999549 magnetization
augmentation part 87.9351972 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7217
2.3398 0.8015 0.2140 0.1509 0.1022
free energy = -0.206231194956E+04 energy without entropy= -0.206234315977E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.1043653E-01 (-0.1174536E-01)
number of electron 1023.9999549 magnetization
augmentation part 87.9385205 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6685
2.3906 0.9789 0.2290 0.1764 0.1017 0.1346
free energy = -0.206232238608E+04 energy without entropy= -0.206235477580E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.2671748E-01 (-0.6696997E-02)
number of electron 1023.9999549 magnetization
augmentation part 87.9372316 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6127
2.4336 0.9852 0.2528 0.2289 0.1604 0.1019 0.1260
free energy = -0.206229566860E+04 energy without entropy= -0.206232723592E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.2755289E-02 (-0.1096970E-02)
number of electron 1023.9999549 magnetization
augmentation part 87.9331890 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6027
2.4586 0.9384 0.6564 0.2362 0.1759 0.1433 0.1016 0.1109
free energy = -0.206229291331E+04 energy without entropy= -0.206232389075E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.2378927E-03 (-0.3809946E-03)
number of electron 1023.9999549 magnetization
augmentation part 87.9232340 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6351
2.4943 1.1262 1.1262 0.2445 0.2098 0.1694 0.1364 0.1017 0.1076
free energy = -0.206229267542E+04 energy without entropy= -0.206232470414E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.5995141E-03 (-0.1898317E-03)
number of electron 1023.9999549 magnetization
augmentation part 87.9245884 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6073
2.4952 1.1860 1.1860 0.2692 0.2407 0.1906 0.1605 0.1357 0.1016 0.1073
free energy = -0.206229207591E+04 energy without entropy= -0.206232322012E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.2532870E-03 (-0.7874107E-04)
number of electron 1023.9999549 magnetization
augmentation part 87.9264051 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6176
2.4360 1.2619 1.2619 0.7041 0.2518 0.2148 0.1740 0.1483 0.1321 0.1016
0.1070
free energy = -0.206229182262E+04 energy without entropy= -0.206232297341E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.3458313E-04 (-0.3460281E-04)
number of electron 1023.9999549 magnetization
augmentation part 87.9358923 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6102
2.3683 1.3510 1.3510 0.9309 0.2560 0.2227 0.1979 0.1661 0.1016 0.1068
0.1297 0.1405
free energy = -0.206229185720E+04 energy without entropy= -0.206232316174E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) : 0.8389713E-04 (-0.2132165E-04)
number of electron 1023.9999549 magnetization
augmentation part 87.9357449 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5978
2.3713 1.3976 1.3976 0.9416 0.3772 0.2555 0.2186 0.1761 0.1619 0.1016
0.1069 0.1381 0.1269
free energy = -0.206229177331E+04 energy without entropy= -0.206232294722E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.1088080E-04 (-0.7052401E-05)
number of electron 1023.9999549 magnetization
augmentation part 87.9317182 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6070
2.3882 1.5703 1.3599 0.8811 0.7984 0.2619 0.2293 0.2073 0.1748 0.1560
0.1016 0.1069 0.1362 0.1262
free energy = -0.206229176243E+04 energy without entropy= -0.206232286166E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.3306995E-06 (-0.2477970E-05)
number of electron 1023.9999549 magnetization
augmentation part 87.9317182 magnetization
free energy = -0.206229176276E+04 energy without entropy= -0.206232302428E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
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E-fermi : -2.2867 XC(G=0): -2.7034 alpha+bet : -2.4308
Fermi energy: -2.2867266638
k-point 1 : 0.0000 0.0000 0.0000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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13.558 18.029 0.000 0.000 0.000 -0.000 -0.001 -0.000
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 515.47584 515.47584 515.47584
Ewald 292142.05947-88664.18570 59246.91743 -481.80804 1846.91578 -702.44224
Hartree291041.57713-70503.20419 78694.76984 -485.35299 1846.72331 -515.97274
E(xc) -4003.65695 -4047.96974 -4061.69450 -0.55022 2.00920 -0.21196
Local ************146560.57882************ 976.12964 -3694.57924 1197.91393
n-local -504.23216 -594.51149 -502.39377 8.48394 -22.77315 -13.26355
augment 994.95908 1046.23135 1016.98338 -2.02463 8.80639 10.00847
Kinetic 14833.05505 15671.19054 15736.92316 -11.01919 6.46629 14.93583
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 84.8150146 -16.3945818 -3.0544330 3.8585037 -6.4314148 -9.0322679
in kB 12.1112918 -2.3410898 -0.4361625 0.5509810 -0.9183839 -1.2897767
external PRESSURE = 3.1113465 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 11220.00
direct lattice vectors reciprocal lattice vectors
17.000000000 0.000000000 0.000000000 0.058823529 0.000000000 0.000000000
0.000000000 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000
0.000000000 0.000000000 22.000000000 0.000000000 0.000000000 0.045454545
length of vectors
17.000000000 30.000000000 22.000000000 0.058823529 0.033333333 0.045454545
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.200E+01 0.472E+03 0.382E+02 0.202E+01 -.473E+03 -.382E+02 0.856E-01 0.229E+00 -.594E-02 0.269E-04 -.355E-03 -.921E-04
-.117E+03 -.220E+03 -.523E+02 0.118E+03 0.218E+03 0.528E+02 -.108E+01 0.251E+01 -.553E+00 -.397E-02 0.104E-01 -.640E-02
0.719E+01 -.134E+04 0.551E+03 -.803E+01 0.133E+04 -.551E+03 0.754E+00 0.256E+01 -.168E+01 0.486E-03 -.352E-01 -.384E-01
-.163E+03 -.152E+04 0.333E+03 0.162E+03 0.151E+04 -.333E+03 0.119E+01 0.884E+01 -.200E+00 0.186E-01 -.257E-01 -.281E-01
-.499E+02 -.119E+04 -.461E+02 0.505E+02 0.120E+04 0.468E+02 0.270E+00 -.207E+01 0.222E+00 0.494E-02 -.169E-01 -.161E-01
0.311E+03 -.806E+03 -.109E+04 -.309E+03 0.807E+03 0.108E+04 -.314E+01 -.160E+01 0.654E+01 0.112E-01 -.432E-03 -.474E-02
-.127E+03 -.124E+04 -.643E+03 0.126E+03 0.124E+04 0.641E+03 0.154E+01 0.124E+01 0.174E+01 0.246E-01 -.222E-01 0.433E-01
0.766E+02 -.134E+04 -.496E+03 -.774E+02 0.133E+04 0.495E+03 0.108E+01 0.307E+01 0.235E+01 0.154E-02 -.197E-01 0.899E-02
0.464E+03 -.108E+04 0.552E+03 -.460E+03 0.108E+04 -.547E+03 -.402E+01 -.153E+01 -.452E+01 -.867E-02 -.273E-01 -.692E-02
0.214E+03 -.146E+04 0.542E+03 -.213E+03 0.146E+04 -.537E+03 -.143E+01 0.906E+01 -.476E+01 0.136E-01 -.302E-01 -.232E-01
0.285E+03 -.151E+04 -.173E+03 -.284E+03 0.151E+04 0.170E+03 -.541E+00 0.735E+01 0.276E+01 -.253E-01 -.250E-01 0.740E-02
0.990E+02 -.939E+03 0.105E+03 -.995E+02 0.944E+03 -.106E+03 0.396E+00 -.524E+01 0.897E+00 -.176E-04 -.331E-01 -.314E-01
0.346E+03 -.111E+04 -.680E+03 -.343E+03 0.111E+04 0.678E+03 -.179E+01 0.931E+00 0.213E+01 -.280E-01 -.856E-02 -.121E-01
-.187E+03 -.127E+04 -.369E+03 0.187E+03 0.127E+04 0.370E+03 -.879E+00 0.857E-01 0.882E+00 0.256E-01 -.148E-01 0.154E-01
-.241E+03 -.125E+04 0.207E+03 0.241E+03 0.125E+04 -.209E+03 0.981E+00 -.666E+00 0.692E+00 0.408E-01 -.163E-01 -.379E-01
0.510E+03 -.123E+04 -.221E+03 -.502E+03 0.123E+04 0.219E+03 -.869E+01 0.938E+00 0.175E+01 -.177E-01 -.117E-01 0.259E-02
0.201E+02 -.852E+03 0.107E+04 -.196E+02 0.854E+03 -.106E+04 -.425E+00 -.190E+01 -.578E+01 0.403E-02 0.218E-02 -.176E-02
0.247E+03 -.889E+03 0.983E+03 -.245E+03 0.891E+03 -.977E+03 -.229E+01 -.171E+01 -.555E+01 0.169E-01 -.114E-01 -.807E-02
-.152E+03 -.100E+04 0.942E+03 0.152E+03 0.100E+04 -.937E+03 0.434E+00 -.829E+00 -.442E+01 0.220E-01 -.117E-01 -.100E-01
-.339E+03 -.110E+04 0.865E+03 0.336E+03 0.110E+04 -.859E+03 0.418E+01 0.114E+01 -.644E+01 -.873E-03 0.439E-03 0.670E-02
0.824E+02 -.102E+04 -.951E+03 -.845E+02 0.102E+04 0.953E+03 0.323E+00 0.649E+00 0.375E+00 0.433E-01 -.166E-01 0.209E-01
-.418E+03 -.127E+04 -.470E+03 0.414E+03 0.127E+04 0.467E+03 0.375E+01 0.277E+00 0.335E+01 0.760E-02 -.738E-02 -.118E-01
-.232E+03 -.773E+03 -.106E+04 0.230E+03 0.775E+03 0.106E+04 0.238E+01 -.233E+01 0.737E+00 0.115E-02 0.221E-02 0.656E-02
-.382E+03 -.987E+03 -.897E+03 0.378E+03 0.989E+03 0.894E+03 0.410E+01 -.322E+01 0.316E+01 -.139E-01 -.806E-02 0.171E-01
0.309E+02 -.485E+03 -.124E+04 -.286E+02 0.489E+03 0.123E+04 -.215E+01 -.484E+01 0.600E+01 0.299E-01 0.110E-01 -.479E-02
-.443E+03 -.129E+04 0.185E+03 0.437E+03 0.129E+04 -.184E+03 0.666E+01 -.313E+00 -.124E+01 -.119E-01 -.244E-02 -.255E-01
-----------------------------------------------------------------------------------------------
-.335E+01 -.950E+02 -.855E+01 -.301E-11 -.164E-10 0.296E-11 0.326E+01 0.948E+02 0.887E+01 0.164E+00 0.309E+00 -.214E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84469 9.51020 5.72766 0.056539 0.014358 -0.002596
1.74594 9.76166 15.83268 0.031620 0.048519 -0.016225
0.32843 9.75555 15.84636 -0.060430 -0.072277 -0.003857
2.42441 9.51270 5.74124 -0.061498 -0.012100 0.001514
0.29514 10.74818 5.92028 -0.082275 -0.008273 0.006157
2.44948 8.53086 15.72510 -0.039847 0.024661 0.006612
3.86643 10.99496 15.65675 -0.160244 -0.472406 0.168426
1.71990 8.28681 5.90729 0.109126 -0.012597 0.001580
3.86722 8.53888 15.71874 0.059734 -0.110529 -0.022246
1.71255 10.74066 5.89239 0.058584 0.017315 0.004246
0.30161 8.29049 5.92075 -0.115372 -0.021399 0.005831
2.44847 10.98941 15.65421 -0.034046 -0.157996 0.051464
3.83808 11.89730 6.28098 0.042202 0.000099 0.005903
1.74080 7.35503 15.34297 0.103437 -0.027027 -0.022616
0.32571 12.13465 15.22084 0.003151 -0.349777 0.196872
2.43150 7.13072 6.34463 -0.107025 0.023004 -0.008800
0.32385 7.35085 15.34896 -0.106770 -0.028627 -0.021303
2.41882 11.90105 6.30492 -0.041797 -0.018611 -0.006724
3.84924 7.13163 6.34195 0.117567 0.017607 -0.005116
1.74168 12.14316 15.22131 -0.203993 0.115185 -0.002153
0.30178 12.95488 7.00713 0.012835 -0.117143 -0.107360
2.44539 6.30592 14.68399 -0.115863 0.041686 0.026492
3.85797 13.23417 14.64470 -0.820160 -0.460314 0.293402
1.72572 6.11312 7.05295 0.096167 -0.007102 0.007355
3.86283 6.31012 14.68235 0.123483 -0.004383 -0.016494
1.71761 12.93333 6.99427 0.038512 0.004965 -0.002186
0.30889 6.11048 7.05442 -0.098826 -0.005465 0.008541
2.42587 13.20934 14.58164 1.008943 -0.004790 0.117700
3.84061 13.76860 7.85124 -0.008770 0.017836 0.060988
1.73518 5.44830 13.79661 0.095719 -0.015534 -0.018251
0.32463 14.02930 13.64939 -0.064445 -0.044779 -0.002511
2.43544 5.30096 7.98408 -0.137232 -0.008464 0.018157
0.31774 5.44821 13.79643 -0.092851 -0.007560 -0.005865
2.42802 13.78341 7.88013 0.038187 -0.081815 -0.084985
3.85233 5.30369 7.98463 0.149073 -0.004375 0.013794
1.73501 14.07900 13.68871 -0.499478 0.050220 -0.113288
0.32342 14.50212 8.92496 0.093063 -0.041755 -0.137574
2.44149 4.83182 12.72129 -0.125396 0.005749 0.009492
3.88458 14.81025 12.66445 -0.189036 -0.111563 0.155080
1.72872 4.73712 9.08729 0.126372 0.013518 -0.018918
3.85790 4.83228 12.72188 0.136421 -0.016463 -0.046383
1.73411 14.45453 8.92837 -0.019352 0.080471 0.178091
0.31232 4.73379 9.08726 -0.113715 0.007183 -0.008159
2.42644 14.77885 12.64560 0.275435 0.001401 -0.071824
3.86372 14.77845 10.12551 0.087543 -0.080251 0.082692
1.73138 4.49732 11.53121 0.137134 0.000667 0.001208
0.31775 14.99152 11.36371 -0.248358 0.088629 -0.109332
2.43833 4.46408 10.29401 -0.103072 -0.002372 0.013778
0.31406 4.49696 11.53091 -0.130925 0.002662 0.018566
2.44469 14.89047 10.10417 -0.188022 -0.037967 -0.211871
3.85463 4.46490 10.29428 0.110087 -0.001099 -0.003337
1.74293 15.07800 11.38717 0.092734 0.023862 0.042912
8.10420 9.52104 5.75778 0.089278 -0.029736 0.003018
5.99184 9.77364 15.83306 -0.109609 -0.747323 0.036402
4.57180 9.76645 15.82344 -0.111209 0.125154 0.019286
6.68450 9.51654 5.73616 -0.059769 -0.013669 -0.000359
4.55244 10.74117 5.85253 -0.040958 -0.003158 0.006211
6.69718 8.53217 15.72699 -0.137625 0.199198 0.062099
8.11796 10.99084 15.70198 -0.059874 -1.178598 0.284882
5.97622 8.28971 5.89715 0.107019 0.001160 0.003599
8.11174 8.53194 15.73991 0.107473 -0.267670 -0.028824
5.97485 10.74721 5.85191 0.032087 0.005122 0.012603
4.55585 8.28627 5.89196 -0.103665 -0.030936 0.008582
6.69411 10.97492 15.68674 0.132295 1.247589 -0.280401
8.10774 11.93148 6.28552 0.101187 -0.116669 -0.049523
5.98879 7.36389 15.33506 0.091530 -0.146014 -0.076395
4.55810 12.15582 15.26744 0.415788 0.672966 -0.299152
6.68410 7.13523 6.34705 -0.110811 0.016381 -0.002660
4.57189 7.35974 15.33271 -0.090209 0.052856 0.015002
6.67972 11.91943 6.25638 -0.040195 0.054368 0.032389
8.10038 7.13487 6.35241 0.125248 0.025896 -0.004378
5.98801 12.17311 15.27166 -0.480307 -1.417221 0.635435
4.54301 12.92939 6.94815 0.037141 -0.013979 -0.007284
6.69514 6.31164 14.68018 -0.152017 0.064571 0.054404
8.13296 13.25591 14.71270 -0.639046 -0.312000 0.917975
5.97579 6.11815 7.05340 0.106458 -0.005532 0.006450
8.11057 6.31446 14.68342 0.172177 -0.050538 -0.041007
5.96462 12.95279 6.91202 -0.046854 -0.038847 -0.063568
4.55900 6.11733 7.05175 -0.110140 -0.001802 0.003934
6.68428 13.21854 14.67998 0.884827 0.770088 -0.441305
8.09668 13.91644 7.75437 -0.033611 -0.147760 -0.209092
5.98499 5.45220 13.79334 0.114361 -0.025422 -0.029915
4.56213 14.18068 13.83646 0.468447 0.471460 -0.108041
6.68427 5.30413 7.98480 -0.136359 -0.007941 0.014620
4.56881 5.44907 13.79283 -0.098390 0.015578 0.026019
6.66689 13.84312 7.77261 0.056017 0.002566 -0.098549
8.10099 5.30094 7.98557 0.134394 -0.007801 0.014392
6.00078 14.15200 13.82161 -0.072835 0.263462 0.423284
4.55218 14.42670 8.89857 -0.001056 -0.130869 -0.255290
6.69198 4.83458 12.72010 -0.146258 0.004316 0.003935
8.14294 14.76903 12.67768 -0.177583 0.199863 0.452673
5.97744 4.74038 9.08756 0.140799 0.013872 -0.021505
8.10793 4.83734 12.72148 0.152039 -0.015292 -0.048492
5.98933 14.37117 8.92790 -0.302122 0.079434 0.014457
4.56170 4.74078 9.08678 -0.137251 0.011209 -0.013932
6.68637 14.74068 12.68680 0.492436 -0.780816 -0.088879
8.10859 14.61860 10.14037 -0.435593 0.204359 0.444717
5.98115 4.49801 11.53046 0.153903 0.001949 0.002108
4.58765 14.77794 11.38450 0.556795 0.054490 0.076478
6.68765 4.46524 10.29349 -0.106240 -0.001774 0.011367
4.56457 4.49694 11.52943 -0.146359 0.005321 0.040727
6.69948 14.49741 10.17980 0.695975 0.192764 0.093018
8.10413 4.46457 10.29478 0.104332 -0.002259 0.007434
6.00939 14.62435 11.42511 -0.666833 0.021731 -0.283164
12.35099 9.52127 5.80742 0.124431 -0.090435 0.000989
10.23897 9.75457 15.88525 0.344786 -0.702373 0.092463
8.82534 9.74930 15.87015 -0.357838 0.661744 -0.034620
10.93628 9.52074 5.79574 -0.144904 0.027767 0.004050
8.81496 10.75162 5.90270 -0.180391 0.100779 0.035090
10.94829 8.52073 15.76277 -0.203193 -0.034753 0.040307
12.37000 10.97166 15.72570 0.809006 -0.578287 0.208675
10.22684 8.29337 5.92972 0.170471 -0.019831 0.007758
12.36376 8.52005 15.76732 0.228401 -0.095938 -0.016533
10.22903 10.74946 5.93556 0.198223 -0.034890 0.010067
8.81013 8.29523 5.92046 -0.162971 -0.007066 0.001599
10.96786 10.95092 15.73747 -1.158704 1.251513 -0.305573
12.35086 11.91076 6.38382 0.237673 -0.040096 -0.029417
10.23619 7.35676 15.35303 0.183517 -0.106068 -0.052711
8.84002 12.12897 15.32064 -0.313758 0.951071 -0.273495
10.93397 7.13194 6.35927 -0.127105 0.018635 -0.003808
8.81965 7.35800 15.34525 -0.141650 -0.022276 0.009191
10.93864 11.91043 6.37163 -0.300774 -0.014688 -0.009690
12.34938 7.12952 6.36172 0.125088 0.010707 0.000228
10.23953 12.12851 15.30269 0.984640 -1.599928 0.773498
8.81449 12.98681 6.92544 -0.266746 0.046332 0.004502
10.94388 6.31082 14.68840 -0.161880 0.039220 0.030329
12.37295 13.13250 14.58243 1.405491 -1.223593 1.060672
10.22528 6.11065 7.05647 0.103918 -0.002870 0.004559
12.36035 6.30955 14.69124 0.170663 -0.004706 -0.007814
10.22513 12.96873 6.99819 0.277082 -0.036738 -0.057680
8.80838 6.11566 7.05554 -0.100494 -0.006202 0.006643
10.98450 13.11248 14.63356 -1.103930 0.860772 -0.933594
12.33017 13.89445 7.82152 0.260484 0.111546 -0.000286
10.23409 5.45710 13.79466 0.128453 -0.028175 -0.032830
8.83515 13.99278 13.70634 0.739753 0.758096 -0.153464
10.93401 5.29347 7.98412 -0.130374 -0.008255 0.012291
8.81832 5.45506 13.79233 -0.128900 0.024156 0.039071
10.93187 13.88926 7.82996 -0.316651 -0.010368 -0.146114
12.35116 5.28990 7.98466 0.138081 -0.008447 0.016326
10.26062 13.93561 13.68186 -0.768673 -0.685505 1.083686
8.76451 14.57559 8.87244 0.060387 0.039584 -0.014346
10.94115 4.83963 12.72098 -0.136702 0.002345 -0.000507
12.38287 14.50523 12.56716 -0.361620 0.006661 0.425872
10.22698 4.73313 9.08792 0.124856 0.007346 -0.009223
12.35742 4.83949 12.72227 0.137091 -0.002826 -0.015512
10.22481 14.72814 8.81748 0.119510 0.102047 -0.115718
8.81061 4.73654 9.08724 -0.116230 0.011559 -0.023108
10.95086 14.47861 12.57930 0.498900 0.707357 -0.872046
12.35673 14.91357 10.09319 -0.344925 0.233418 -0.034460
10.23101 4.50058 11.53146 0.143459 0.001886 0.008243
8.79498 14.95641 11.37202 -0.261211 0.111732 -0.503611
10.93744 4.46234 10.29475 -0.103304 -0.002461 -0.000586
8.81454 4.49959 11.53006 -0.145678 0.004144 0.027685
10.93223 14.95828 10.10160 -0.038645 0.025655 -0.188558
12.35428 4.46080 10.29585 0.101822 -0.003498 0.015077
10.24092 14.92981 11.38889 0.400242 0.320296 0.524170
16.59118 9.51803 5.78610 0.097308 0.013121 -0.002550
14.49481 9.74855 15.87727 0.238983 0.081547 -0.007055
13.07925 9.74719 15.88759 -0.191601 -0.103087 0.031741
15.17658 9.52287 5.80443 -0.127413 -0.021126 0.002233
13.05826 10.74617 5.96640 -0.188995 0.059285 0.015237
15.20141 8.51975 15.75691 -0.108963 -0.072239 -0.012834
16.62320 10.97646 15.67424 0.129352 0.124311 -0.039223
14.47160 8.29358 5.94272 0.163801 -0.010596 0.002585
16.61929 8.52288 15.74670 0.080858 0.039253 0.008189
14.46883 10.75073 5.96268 0.182321 -0.022688 -0.010526
13.05715 8.29283 5.94234 -0.163335 0.012841 -0.002293
15.20810 10.97370 15.69285 -0.093583 -0.243390 0.079929
16.59133 11.91321 6.34908 0.138032 0.010814 -0.000004
14.48857 7.34871 15.35881 0.178145 0.013255 -0.000280
13.10439 12.10142 15.28543 -1.245199 1.066233 -0.551096
15.18191 7.13108 6.36210 -0.127700 0.016565 -0.004175
13.07205 7.34923 15.35999 -0.193065 0.001853 -0.002901
15.17430 11.92313 6.36928 -0.107902 -0.103787 -0.064154
16.59736 7.13118 6.35764 0.123659 0.016841 -0.005170
14.50139 12.12065 15.25205 0.659776 -0.173416 0.144637
13.05568 12.97532 7.01568 -0.154783 -0.069625 -0.122392
15.19477 6.30513 14.69120 -0.130334 0.003908 -0.001076
16.62066 13.15492 14.53930 0.169332 0.176498 -0.138714
14.47521 6.10653 7.05709 0.113712 -0.006844 0.008002
16.61235 6.30464 14.68981 0.119040 0.031330 0.019725
14.47438 12.98415 7.00281 0.073939 0.158614 0.096001
13.05872 6.10642 7.05629 -0.109058 -0.004088 0.006182
15.21631 13.13590 14.54756 -0.551811 0.312190 -0.314109
16.61173 13.85085 7.86968 -0.220915 0.130016 0.142783
14.48409 5.45221 13.79707 0.122039 0.003074 0.008670
13.10123 13.94417 13.67125 -0.760644 0.351777 -0.289663
15.18529 5.29058 7.98427 -0.133336 -0.006979 0.012867
13.06751 5.45387 13.79602 -0.130992 0.002993 0.007093
15.18854 13.90198 7.84712 0.263064 -0.295049 -0.312256
16.60253 5.29391 7.98492 0.135142 -0.000694 0.006280
14.49926 13.95843 13.62423 0.922404 -0.234183 0.357141
13.04068 14.72817 8.80457 0.144190 -0.076032 -0.179984
15.19079 4.83556 12.72249 -0.127183 -0.004915 -0.021690
16.61138 14.62571 12.55871 0.292170 -0.039031 0.027840
14.47820 4.72855 9.08769 0.118904 0.010808 -0.013809
16.60736 4.83397 12.72282 0.131972 0.000064 -0.007814
14.49426 14.61525 8.84905 -0.362260 0.159985 0.216266
13.06128 4.72880 9.08725 -0.113632 0.013474 -0.023342
15.21227 14.56680 12.53968 -0.363099 -0.016986 0.181269
16.62631 14.91136 10.10132 -0.258917 0.141425 0.083123
14.48112 4.49807 11.53206 0.130708 0.006029 0.016783
13.06168 14.89258 11.36167 0.368510 0.582890 0.364860
15.18796 4.45950 10.29513 -0.095375 -0.000609 0.009727
13.06387 4.49895 11.53144 -0.126100 0.002742 0.010254
15.19506 14.93447 10.07460 0.258135 0.267693 -0.106992
16.60500 4.46087 10.29562 0.102373 -0.001165 0.004592
14.50822 14.90304 11.33903 -0.445184 0.454126 -0.087806
7.43031 17.86186 9.13578 -0.089286 0.520572 -1.006427
9.64255 18.50208 9.52035 -0.285652 -0.028340 -0.394000
8.31751 17.16267 11.17290 0.821760 -0.570235 0.883021
4.82920 15.82954 15.25709 -0.880843 -0.010426 -0.386492
8.60230 16.93552 13.54190 0.146083 0.382590 -0.175200
6.25666 17.45561 12.80760 0.269144 0.762026 1.107738
3.46388 16.85681 9.74314 -0.558485 0.065188 -0.219995
5.16553 18.66995 9.29387 -0.411184 0.295730 -0.485679
4.15255 18.52161 11.46229 0.339058 -0.149665 -0.118856
5.71552 16.70045 10.64007 -0.029951 -0.201083 0.364376
3.88489 16.78942 13.33959 0.398179 -0.111102 0.385108
10.57450 17.00441 12.26918 -0.632219 -0.105495 1.060132
11.49471 17.09857 10.12273 1.170438 -0.170697 -0.553242
2.05644 17.19268 11.86910 -0.021801 -0.159438 -0.012040
8.13499 16.17745 7.50939 0.085836 -0.295901 -0.490422
5.71336 16.29375 8.10443 -0.247391 -0.098209 -0.481153
10.35112 16.69478 7.91705 0.146849 0.175817 -0.133150
12.78813 16.78825 8.09074 0.461814 -0.521348 -0.317965
7.06516 16.35580 15.01955 -1.729892 -0.247758 1.856586
12.95212 17.00684 12.33696 0.133260 -0.167448 -0.485255
9.86238 15.51290 15.40922 0.038637 -0.016354 -0.996815
11.72465 16.12950 14.32381 0.494188 -0.411822 -0.161827
7.95567 14.83747 16.48521 0.139832 -0.367367 -0.624768
14.05719 17.04383 10.26713 0.821854 0.066769 -0.466176
-----------------------------------------------------------------------------------
total drift: 0.078672 0.090858 0.099616
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2062.2917627570 eV
energy without entropy= -2062.3230242758 energy(sigma->0) = -2062.30218326
d Force = 0.2677738E+00[-0.716E-03, 0.536E+00] d Energy = 0.2698824E+00-0.211E-02
d Force =-0.2952875E+03[-0.297E+03,-0.294E+03] d Ewald =-0.2952791E+03-0.842E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) :-0.7272059E+00 (-0.3307671E+02)
number of electron 1023.9999595 magnetization
augmentation part 87.7919166 magnetization
free energy = -0.206301896828E+04 energy without entropy= -0.206303785533E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.1577380E+01 (-0.7098035E+00)
number of electron 1023.9999599 magnetization
augmentation part 88.0036187 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1657
0.1657
free energy = -0.206459634866E+04 energy without entropy= -0.206461917013E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.9945885E+00 (-0.5158053E+00)
number of electron 1023.9999594 magnetization
augmentation part 87.9602376 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2527
0.3923 0.1131
free energy = -0.206360176018E+04 energy without entropy= -0.206363003813E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.1627392E+00 (-0.9806718E-01)
number of electron 1023.9999595 magnetization
augmentation part 87.8268904 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4966
1.1877 0.1898 0.1123
free energy = -0.206343902100E+04 energy without entropy= -0.206346079605E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.7391887E-01 (-0.7138804E-01)
number of electron 1023.9999596 magnetization
augmentation part 87.9892485 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5733
1.7579 0.2612 0.1672 0.1070
free energy = -0.206351293987E+04 energy without entropy= -0.206351397953E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.1138318E+00 (-0.6310942E-01)
number of electron 1023.9999595 magnetization
augmentation part 87.9109346 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6532
2.1427 0.6654 0.2154 0.1067 0.1358
free energy = -0.206339910807E+04 energy without entropy= -0.206342780517E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.8443024E-01 (-0.4107769E-01)
number of electron 1023.9999595 magnetization
augmentation part 87.8957046 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6745
2.4278 0.9873 0.2294 0.1683 0.1065 0.1276
free energy = -0.206348353831E+04 energy without entropy= -0.206350660749E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.1169733E+00 (-0.3640339E-01)
number of electron 1023.9999595 magnetization
augmentation part 87.9105475 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6120
2.4660 1.0114 0.2461 0.1923 0.1457 0.1069 0.1154
free energy = -0.206336656499E+04 energy without entropy= -0.206338612509E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.3487030E-01 (-0.7148444E-02)
number of electron 1023.9999595 magnetization
augmentation part 87.9046997 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5926
2.5016 1.0048 0.4621 0.2333 0.1797 0.1365 0.1064 0.1161
free energy = -0.206333169469E+04 energy without entropy= -0.206335262952E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.1731477E-03 (-0.1822830E-02)
number of electron 1023.9999595 magnetization
augmentation part 87.9250063 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6173
2.5365 1.0351 1.0351 0.2376 0.2061 0.1572 0.1318 0.1071 0.1090
free energy = -0.206333186784E+04 energy without entropy= -0.206335269612E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.1934944E-02 (-0.1250218E-02)
number of electron 1023.9999595 magnetization
augmentation part 87.9267339 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6146
2.5528 1.2138 1.1767 0.2737 0.2484 0.1817 0.1549 0.1281 0.1065 0.1099
free energy = -0.206332993290E+04 energy without entropy= -0.206335007472E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.1529165E-02 (-0.6479599E-03)
number of electron 1023.9999595 magnetization
augmentation part 87.9274252 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6334
2.5273 1.4537 1.1620 0.7183 0.2468 0.2059 0.1728 0.1400 0.1260 0.1069
0.1081
free energy = -0.206332840373E+04 energy without entropy= -0.206334871274E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.3109916E-03 (-0.3504809E-03)
number of electron 1023.9999595 magnetization
augmentation part 87.9099749 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6357
2.4812 1.7162 1.1929 0.9370 0.2524 0.2134 0.1998 0.1599 0.1367 0.1238
0.1067 0.1084
free energy = -0.206332871472E+04 energy without entropy= -0.206334737093E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.1270420E-02 (-0.1901928E-03)
number of electron 1023.9999595 magnetization
augmentation part 87.9055402 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6192
2.4934 1.8067 1.1853 0.9602 0.3163 0.2520 0.2231 0.1764 0.1604 0.1068
0.1081 0.1363 0.1242
free energy = -0.206332744430E+04 energy without entropy= -0.206334716490E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) : 0.9141539E-04 (-0.4311615E-04)
number of electron 1023.9999595 magnetization
augmentation part 87.9144245 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6306
2.4834 2.0876 1.0658 1.0658 0.6381 0.2565 0.2316 0.1859 0.1859 0.1542
0.1068 0.1082 0.1353 0.1235
free energy = -0.206332735289E+04 energy without entropy= -0.206334732055E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) : 0.1189829E-04 (-0.1326013E-04)
number of electron 1023.9999595 magnetization
augmentation part 87.9224667 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6474
2.5563 2.3107 1.1053 1.1053 0.8347 0.3341 0.2562 0.2154 0.1979 0.1669
0.1541 0.1068 0.1082 0.1355 0.1238
free energy = -0.206332734099E+04 energy without entropy= -0.206334726611E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.4717207E-05 (-0.8872394E-05)
number of electron 1023.9999595 magnetization
augmentation part 87.9224667 magnetization
free energy = -0.206332734571E+04 energy without entropy= -0.206334705508E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
1 -57.8484 2 -57.8497 3 -57.8461 4 -57.8412 5 -57.8647
6 -57.8409 7 -57.8861 8 -57.8587 9 -57.8534 10 -57.8559
11 -57.8485 12 -57.8779 13 -57.8616 14 -57.8545 15 -57.8580
16 -57.8636 17 -57.8613 18 -57.8216 19 -57.8592 20 -57.8856
21 -57.8742 22 -57.8382 23 -57.9826 24 -57.8478 25 -57.8537
26 -57.8455 27 -57.8483 28 -57.9283 29 -57.9554 30 -57.8456
31 -57.9116 32 -57.8451 33 -57.8446 34 -57.8743 35 -57.8547
36 -57.8821 37 -57.9615 38 -57.8604 39 -58.3302 40 -57.8614
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46 -57.8551 47 -58.0873 48 -57.8444 49 -57.8434 50 -58.2317
51 -57.8458 52 -58.2868 53 -57.8449 54 -57.8766 55 -57.8513
56 -57.8368 57 -57.8707 58 -57.8723 59 -58.0107 60 -57.8599
61 -57.8818 62 -57.8732 63 -57.8492 64 -57.9745 65 -57.9154
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101 -57.8445 102 -58.3535 103 -57.8516 104 -58.4830 105 -57.8433
106 -57.9131 107 -57.8995 108 -57.8492 109 -57.8644 110 -57.8857
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161 -57.8822 162 -57.8624 163 -57.8563 164 -57.8675 165 -57.8511
166 -57.9016 167 -57.8585 168 -57.8778 169 -57.8819 170 -57.8726
171 -57.9241 172 -57.8694 173 -57.8786 174 -57.9010 175 -57.8696
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181 -57.8559 182 -57.9669 183 -57.8566 184 -57.8746 185 -57.9316
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191 -57.8620 192 -57.9891 193 -58.3710 194 -57.8639 195 -57.9674
196 -57.8679 197 -57.8605 198 -58.3435 199 -57.8696 200 -58.0201
201 -58.0511 202 -57.8602 203 -58.7530 204 -57.8499 205 -57.8522
206 -58.3488 207 -57.8474 208 -58.5193 209 -70.8667 210 -70.3898
211 -70.6814 212 -70.4133 213 -70.9137 214 -70.3337 215 -70.5206
216 -70.5102 217 -70.6062 218 -71.1389 219 -70.9442 220 -70.9103
221 -71.0247 222 -70.2803 223 -70.5213 224 -70.3129 225 -70.6857
226 -70.1785 227 -70.8215 228 -70.4865 229 -70.6853 230 -70.4026
231 -70.5532 232 -70.1613
E-fermi : -2.2801 XC(G=0): -2.7106 alpha+bet : -2.4308
Fermi energy: -2.2800840365
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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FORCE on cell =-STRESS in cart. coord. units (eV):
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-----------------------------------------------------------------------------------------------
-.275E+01 -.956E+02 -.100E+02 0.512E-12 0.773E-11 0.611E-11 0.273E+01 0.969E+02 0.879E+01 0.110E+00 -.129E+01 0.130E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84532 9.51004 5.72745 -0.025192 0.034246 -0.001226
1.74666 9.76241 15.83208 -0.139744 -0.136573 0.004094
0.32742 9.75422 15.84598 0.041073 0.068225 -0.002835
2.42356 9.51267 5.74125 0.031222 -0.013144 -0.003664
0.29390 10.74861 5.92071 0.063684 -0.077522 -0.027856
2.44876 8.53132 15.72543 0.070587 0.007161 -0.000384
3.86059 10.98252 15.66181 0.177487 0.398250 -0.073157
1.72136 8.28654 5.90716 -0.047287 0.011985 -0.003266
3.86852 8.53870 15.71887 -0.155196 -0.218732 -0.019373
1.71332 10.74086 5.89247 -0.041985 0.006703 0.002239
0.29998 8.29038 5.92070 0.055369 -0.024590 0.002056
2.44640 10.98612 15.65479 -0.102155 -0.006497 0.036634
3.83872 11.89705 6.28120 -0.014066 0.018686 0.016607
1.74216 7.35509 15.34251 -0.041457 -0.029870 -0.015319
0.32595 12.12918 15.22416 -0.111249 0.062632 -0.005343
2.43026 7.13120 6.34448 0.035662 -0.022007 0.008171
0.32273 7.35026 15.34818 0.025339 0.072923 0.036472
2.41794 11.90079 6.30487 0.065733 -0.031220 -0.021620
3.85067 7.13171 6.34197 -0.035952 0.023332 -0.012351
1.73576 12.14324 15.22355 0.334978 0.081308 -0.005121
0.30299 12.95288 7.00519 -0.042837 0.024484 0.007585
2.44345 6.30617 14.68378 0.100669 0.060060 0.047466
3.85319 13.22832 14.64577 -0.018494 -0.047272 0.097180
1.72693 6.11275 7.05312 -0.038430 0.025191 -0.022062
3.86505 6.31070 14.68238 -0.099314 -0.047161 -0.045074
1.71841 12.93296 6.99367 -0.002016 -0.002618 -0.009531
0.30778 6.11046 7.05450 0.043027 -0.015045 0.011695
2.43412 13.21087 14.58462 0.169457 -0.100268 0.052119
3.84093 13.76800 7.85316 -0.088801 -0.121809 -0.164423
1.73643 5.44837 13.79733 -0.043858 -0.056372 -0.074411
0.32445 14.02890 13.64785 -0.122471 -0.147577 0.103469
2.43369 5.30101 7.98416 0.058909 -0.021420 0.031857
0.31672 5.44787 13.79643 0.040279 0.022995 0.036475
2.42850 13.78169 7.87895 0.026181 -0.015693 0.010105
3.85438 5.30344 7.98506 -0.054657 0.021367 -0.028096
1.72785 14.07735 13.68913 0.141315 0.101735 -0.187117
0.32448 14.50211 8.92245 -0.030897 0.061972 0.061590
2.44005 4.83172 12.72079 0.049439 0.023847 0.075178
3.88152 14.80675 12.66194 0.225604 -0.070384 0.199101
1.73041 4.73732 9.08734 -0.044901 0.009828 -0.026770
3.85967 4.83212 12.72155 -0.046885 -0.014971 -0.026686
1.73548 14.45483 8.92955 -0.133341 -0.015764 -0.026637
0.31102 4.73414 9.08698 0.049486 -0.018455 0.039757
2.42780 14.77563 12.64014 0.019196 -0.078981 0.158422
3.86356 14.77375 10.12276 0.134500 0.044842 0.133525
1.73350 4.49727 11.53175 -0.068772 -0.008443 -0.047326
0.31607 14.99556 11.36141 -0.254172 0.086352 0.022666
2.43723 4.46390 10.29407 0.047095 -0.007062 0.032140
0.31224 4.49690 11.53090 0.070656 0.004530 0.055015
2.44322 14.88923 10.10182 -0.046235 -0.007601 -0.055943
3.85604 4.46454 10.29462 -0.044160 0.002848 -0.041373
1.74186 15.08125 11.38669 0.163215 -0.009266 -0.057372
8.10536 9.52042 5.75765 -0.040816 0.068409 0.005401
5.99018 9.76214 15.83402 -0.008254 0.175568 -0.012297
4.56839 9.76618 15.82398 0.112081 -0.174545 0.060462
6.68373 9.51679 5.73608 0.029616 -0.041579 0.003645
4.55197 10.74138 5.85283 0.015377 -0.029743 -0.002411
6.69629 8.53251 15.72779 -0.030002 -0.098098 0.016785
8.11516 10.97211 15.70609 0.095065 0.496836 -0.087274
5.97759 8.28953 5.89733 -0.036729 0.034397 -0.009560
8.11193 8.52553 15.74015 0.046092 0.102379 0.028186
5.97528 10.74699 5.85237 -0.013217 0.058360 0.025466
4.55450 8.28620 5.89200 0.037314 -0.031413 0.006125
6.69520 10.98410 15.68428 -0.246415 -0.054780 -0.006347
8.10890 11.93012 6.28523 -0.062315 -0.010737 -0.026385
5.99044 7.36222 15.33403 -0.109419 -0.100700 -0.029440
4.56294 12.15923 15.26699 -0.284305 -0.121180 -0.005278
6.68269 7.13581 6.34703 0.045838 -0.031635 0.017112
4.57045 7.35989 15.33213 0.091704 0.063110 0.031705
6.67910 11.92076 6.25741 -0.003054 -0.064928 -0.030977
8.10204 7.13505 6.35263 -0.052727 0.033556 -0.016642
5.97999 12.15930 15.27820 0.281173 -0.168449 0.068076
4.54383 12.92908 6.94845 -0.035545 -0.024384 -0.023772
6.69304 6.31210 14.68065 0.079382 0.013646 0.019263
8.12693 13.26502 14.74111 -0.086692 0.212105 0.070459
5.97709 6.11777 7.05355 -0.039867 0.031247 -0.026854
8.11317 6.31396 14.68328 -0.089039 -0.108860 -0.066613
5.96405 12.95298 6.91042 -0.015798 -0.013581 -0.051919
4.55777 6.11747 7.05161 0.038452 -0.024809 0.019962
6.69225 13.22539 14.67651 0.067704 0.034728 0.323392
8.09407 13.91294 7.74935 0.056124 -0.033992 -0.041024
5.98632 5.45179 13.79349 -0.035909 -0.033314 -0.037692
4.57681 14.18989 13.84222 -0.325516 0.196379 0.070823
6.68252 5.30412 7.98475 0.060251 -0.023089 0.031716
4.56790 5.44901 13.79316 0.039933 0.015765 0.027396
6.66696 13.84491 7.76938 -0.134517 0.012717 -0.039426
8.10292 5.30063 7.98592 -0.060103 0.015941 -0.025140
6.00978 14.16329 13.83571 0.330186 0.201292 -0.209566
4.55094 14.42259 8.89445 -0.070442 0.012205 -0.052544
6.69019 4.83455 12.71969 0.064257 0.011759 0.043350
8.13799 14.78900 12.68441 0.179497 -0.171703 0.247983
5.97931 4.74059 9.08757 -0.050936 0.010862 -0.032420
8.11003 4.83726 12.72100 -0.061841 -0.016854 -0.029523
5.98191 14.37400 8.92273 0.244177 0.089942 0.187455
4.56010 4.74121 9.08642 0.053319 -0.017092 0.038726
6.70160 14.69676 12.67017 -0.033547 -0.642819 0.641301
8.10490 14.62166 10.14628 -0.075898 0.256130 0.047520
5.98341 4.49797 11.53083 -0.071507 -0.007259 -0.033017
4.59475 14.77864 11.38292 -0.026985 0.209096 0.122659
6.68647 4.46510 10.29344 0.051967 -0.006844 0.028650
4.56261 4.49685 11.52978 0.074947 0.000987 0.038202
6.70246 14.50184 10.18145 0.172435 0.227550 -0.045838
8.10549 4.46422 10.29514 -0.047154 0.001800 -0.041072
6.00652 14.62591 11.43170 -0.125782 -0.118022 -0.669076
12.35275 9.51973 5.80738 -0.095764 0.005147 -0.005481
10.24486 9.73856 15.88885 -0.297749 0.255210 0.072457
8.82021 9.75543 15.87009 0.139909 -0.425432 0.018014
10.93421 9.52127 5.79579 0.086878 -0.062182 0.000688
8.81248 10.75341 5.90372 0.055836 -0.080105 -0.013999
10.94637 8.51685 15.76349 0.179455 -0.180487 0.051751
12.38423 10.95686 15.73227 -0.516437 0.363971 -0.018098
10.22916 8.29276 5.92989 -0.074033 0.034518 -0.010912
12.36645 8.51900 15.76770 -0.035166 -0.299696 -0.024667
10.23154 10.74847 5.93600 -0.109008 0.027663 0.002745
8.80800 8.29540 5.92038 0.067854 -0.043518 0.009361
10.95461 10.95672 15.73830 0.310372 -0.218492 0.086422
12.35375 11.90943 6.38255 -0.126963 -0.039941 -0.051328
10.23883 7.35503 15.35219 -0.088584 -0.174304 -0.047346
8.83600 12.14238 15.32411 -0.194649 -0.445643 0.322783
10.93230 7.13242 6.35928 0.067573 -0.033236 0.013815
8.81798 7.35563 15.34446 0.085607 0.022524 0.048557
10.93396 11.90998 6.37139 0.110902 -0.096038 -0.060187
12.35110 7.12949 6.36193 -0.064496 0.015887 -0.011842
10.24467 12.10158 15.31569 0.162727 0.319471 -0.136155
8.81040 12.98757 6.92404 -0.009441 -0.107199 -0.085294
10.94159 6.31093 14.68831 0.093420 0.006520 0.015490
12.38723 13.11404 14.59971 -0.379718 0.138430 -0.056529
10.22669 6.11028 7.05664 -0.055328 0.024515 -0.022051
12.36275 6.30978 14.69142 -0.078697 -0.065304 -0.048540
10.22607 12.96668 6.99506 -0.035249 0.071039 -0.029139
8.80719 6.11569 7.05550 0.052575 -0.023547 0.018820
10.96830 13.11665 14.62256 0.084330 -0.326412 0.125902
12.33162 13.89793 7.81652 0.056081 0.006290 -0.042673
10.23554 5.45664 13.79483 -0.037963 -0.046856 -0.055600
8.83631 14.01083 13.70991 0.193954 0.555371 0.570365
10.93226 5.29340 7.98406 0.066454 -0.023714 0.031027
8.81710 5.45485 13.79252 0.036401 0.007687 0.027076
10.92760 13.88908 7.82282 0.032364 0.101253 -0.047109
12.35316 5.28955 7.98506 -0.062111 0.013919 -0.020615
10.24727 13.91769 13.68589 -0.175733 0.175614 0.031482
8.76480 14.57617 8.86509 -0.124654 0.160082 0.278325
10.93949 4.83957 12.72048 0.054239 0.013389 0.048070
12.37711 14.50407 12.57933 -0.321155 0.242831 -0.030863
10.22868 4.73320 9.08804 -0.051803 0.007576 -0.031461
12.35919 4.83956 12.72221 -0.049932 -0.015960 -0.030184
10.22508 14.73077 8.81123 -0.018127 0.100230 -0.106823
8.80918 4.73685 9.08676 0.054988 -0.016815 0.034415
10.95043 14.49600 12.57560 0.121237 0.257731 -0.048462
12.35178 14.91716 10.09266 -0.319842 0.528411 0.076542
10.23310 4.50051 11.53193 -0.065773 -0.009441 -0.042794
8.79732 14.95738 11.37528 -0.364364 0.258937 -0.415131
10.93631 4.46211 10.29455 0.044640 -0.008153 0.035165
8.81261 4.49954 11.53018 0.072541 0.000956 0.033546
10.92944 14.95787 10.09566 -0.039646 0.114802 -0.014647
12.35556 4.46037 10.29643 -0.040801 0.004002 -0.047484
10.24355 14.94948 11.39198 0.374983 0.269056 0.195911
16.59235 9.51786 5.78586 -0.044882 0.034660 -0.000409
14.49815 9.74974 15.87723 0.060998 -0.265899 0.029800
13.07804 9.74215 15.88831 0.247969 -0.129002 0.074559
15.17505 9.52250 5.80433 0.061952 -0.055094 -0.010446
13.05611 10.74579 5.96644 0.047676 -0.011699 -0.014871
15.20046 8.51856 15.75681 0.018110 0.069721 0.015911
16.62462 10.97772 15.67372 0.101120 -0.228741 0.071108
14.47384 8.29321 5.94265 -0.068489 0.004516 -0.004040
16.62010 8.52409 15.74729 -0.001193 -0.116200 -0.028430
14.47088 10.74967 5.96236 -0.038795 -0.014751 -0.023378
13.05488 8.29296 5.94222 0.084145 -0.047599 0.005835
15.20965 10.96822 15.69475 0.031365 -0.005982 0.042791
16.59333 11.91273 6.34854 -0.021959 0.000169 -0.007274
14.49062 7.34915 15.35886 -0.028455 -0.077464 -0.035369
13.09272 12.11019 15.28458 0.252580 -0.259130 0.164737
15.18045 7.13141 6.36210 0.047050 -0.025321 0.007497
13.06983 7.34845 15.35936 0.054698 0.065702 0.038306
15.17358 11.92046 6.36727 0.005783 0.011114 -0.008029
16.59891 7.13134 6.35766 -0.043117 0.011579 -0.007884
14.51375 12.11489 15.25776 -0.348616 0.267844 -0.090860
13.05463 12.97296 7.01033 -0.026373 0.113648 0.009263
15.19298 6.30489 14.69078 0.058125 0.060666 0.052523
16.62558 13.15529 14.53934 -0.226011 0.100503 -0.109814
14.47670 6.10607 7.05728 -0.051094 0.023066 -0.019424
16.61417 6.30528 14.69019 -0.058121 -0.036778 -0.034481
14.47422 12.98403 7.00112 0.077053 0.032341 0.020521
13.05736 6.10644 7.05631 0.058072 -0.021035 0.016188
15.21065 13.13981 14.54386 0.264264 -0.204365 0.163533
16.61006 13.85167 7.87041 -0.018002 -0.006357 -0.000768
14.48547 5.45228 13.79787 -0.035998 -0.046471 -0.060553
13.09019 13.95361 13.67689 0.172842 -0.124658 0.336083
15.18348 5.29055 7.98430 0.066265 -0.020664 0.028603
13.06608 5.45359 13.79609 0.039997 0.019370 0.033468
15.19089 13.89829 7.84428 0.003701 -0.114372 -0.118006
16.60450 5.29367 7.98521 -0.058866 0.016449 -0.020348
14.50946 13.95581 13.63048 -0.225243 0.210463 -0.163240
13.04102 14.72734 8.80300 0.052633 -0.125238 -0.158287
15.18934 4.83550 12.72180 0.042369 0.019573 0.060222
16.61385 14.62459 12.55904 -0.108667 0.044008 -0.161961
14.47985 4.72875 9.08784 -0.052177 0.008352 -0.028128
16.60902 4.83411 12.72294 -0.040897 -0.018518 -0.035039
14.49020 14.61649 8.84741 -0.109669 0.073937 0.157618
13.05992 4.72923 9.08685 0.051600 -0.017226 0.036805
15.20665 14.56916 12.53883 0.153564 -0.016757 0.339480
16.62217 14.91792 10.10172 -0.049796 0.097144 -0.098756
14.48307 4.49817 11.53264 -0.063940 -0.005018 -0.040852
13.05944 14.93019 11.37280 0.123354 0.381525 0.454780
15.18683 4.45939 10.29513 0.051788 -0.005053 0.035706
13.06213 4.49896 11.53139 0.067324 0.004208 0.043755
15.19299 14.94860 10.07221 0.081723 0.234228 -0.094064
16.60640 4.46051 10.29619 -0.047196 0.004889 -0.051695
14.50441 14.92526 11.34184 -0.389616 0.450842 -0.078035
7.39945 17.89109 9.04968 0.695529 0.123479 0.494922
9.63106 18.52909 9.49833 -0.426702 -0.863521 -0.264441
8.34303 17.13214 11.20069 0.195049 0.159678 -0.561329
4.70896 15.81745 15.26139 -0.243961 -0.004040 0.035328
8.61212 16.97655 13.53942 -0.720445 -0.097305 1.135379
6.26679 17.52109 12.86532 0.069544 0.297822 0.454258
3.43530 16.85562 9.73140 -0.267405 0.150879 -0.078685
5.14943 18.68466 9.26777 -0.416713 -0.001542 -0.282728
4.16517 18.52288 11.45380 0.352845 -0.317989 -0.012588
5.70025 16.68645 10.62860 0.304553 0.091557 0.748892
3.90171 16.77636 13.37139 0.206772 0.381672 -0.501096
10.60616 17.01142 12.31387 -0.835169 -0.055435 0.210386
11.56770 17.09121 10.10045 0.538315 -0.311968 -0.238030
2.04387 17.18707 11.86523 0.340611 -0.192415 0.121343
8.13331 16.15988 7.48423 0.246093 -0.231460 -0.390647
5.70621 16.29165 8.08159 -0.396199 -0.097083 -0.289761
10.35352 16.69663 7.89481 0.218669 0.340245 0.244616
12.82256 16.76058 8.05591 0.308972 -0.492025 -0.286847
7.00067 16.35936 15.15151 -1.067497 -0.098518 0.308504
12.96228 16.99780 12.32821 0.247435 -0.051958 -0.782123
9.85650 15.49738 15.39419 0.201909 0.197971 -1.490162
11.78864 16.12248 14.30986 0.277740 -0.804023 0.221512
7.96469 14.79982 16.48056 -0.011726 -0.343054 -0.455600
14.10476 17.04898 10.24372 0.850496 0.171812 -0.516064
-----------------------------------------------------------------------------------
total drift: 0.082730 0.093185 0.081855
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2063.3273457051 eV
energy without entropy= -2063.3470550820 energy(sigma->0) = -2063.33391550
d Force = 0.1051112E+01[ 0.236E+00, 0.187E+01] d Energy = 0.1035583E+01 0.155E-01
d Force = 0.6278937E+03[ 0.623E+03, 0.633E+03] d Ewald = 0.6277735E+03 0.120E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -1.035583 1 .order -1.051112 -1.866251 -0.235974
(g-gl).g = 0.374E+01 g.g = 0.359E+01 gl.gl = 0.413E+01
g(Force) = 0.359E+01 g(Stress)= 0.000E+00 ortho = 0.258E-02
gamma = 0.90493
trial = 0.51950
opt step = 0.60001 (harmonic = 0.59470) maximal distance =0.15240694
next E = -2063.345573 (d E = -1.05381)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) :-0.1209254E-01 (-0.7870015E+00)
number of electron 1023.9999604 magnetization
augmentation part 87.9095152 magnetization
free energy = -0.206333943353E+04 energy without entropy= -0.206335803435E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.2710640E-01 (-0.1365020E-01)
number of electron 1023.9999604 magnetization
augmentation part 87.9227515 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1870
0.1870
free energy = -0.206336653994E+04 energy without entropy= -0.206338620763E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.1704590E-01 (-0.5431936E-02)
number of electron 1023.9999603 magnetization
augmentation part 87.9188470 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2889
0.4471 0.1307
free energy = -0.206334949404E+04 energy without entropy= -0.206336812138E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.1095193E-02 (-0.2354351E-02)
number of electron 1023.9999604 magnetization
augmentation part 87.9073685 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5693
1.3946 0.2018 0.1115
free energy = -0.206334839884E+04 energy without entropy= -0.206336747609E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.3885731E-03 (-0.1702754E-02)
number of electron 1023.9999604 magnetization
augmentation part 87.9349844 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6315
1.9555 0.2897 0.1732 0.1075
free energy = -0.206334878742E+04 energy without entropy= -0.206336449639E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.2158598E-02 (-0.1263448E-02)
number of electron 1023.9999604 magnetization
augmentation part 87.9197528 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6955
2.2794 0.7282 0.2166 0.1062 0.1470
free energy = -0.206334662882E+04 energy without entropy= -0.206336655653E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.1419068E-02 (-0.7030619E-03)
number of electron 1023.9999604 magnetization
augmentation part 87.9180311 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6738
2.4398 0.9549 0.2330 0.1746 0.1060 0.1345
free energy = -0.206334804789E+04 energy without entropy= -0.206336611159E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.2420527E-02 (-0.3790904E-03)
number of electron 1023.9999604 magnetization
augmentation part 87.9123336 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6147
2.4648 0.9654 0.2494 0.2318 0.1059 0.1553 0.1303
free energy = -0.206334562736E+04 energy without entropy= -0.206336328019E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) : 0.2908074E-03 (-0.7310333E-04)
number of electron 1023.9999604 magnetization
augmentation part 87.9186493 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6045
2.4772 0.9010 0.6531 0.2413 0.1807 0.1060 0.1513 0.1253
free energy = -0.206334533655E+04 energy without entropy= -0.206336363871E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.1367507E-04 (-0.2392344E-04)
number of electron 1023.9999604 magnetization
augmentation part 87.9227465 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6519
2.5154 1.1794 1.1794 0.2472 0.2121 0.1664 0.1060 0.1399 0.1214
free energy = -0.206334535023E+04 energy without entropy= -0.206336356812E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) : 0.3289751E-04 (-0.1930760E-04)
number of electron 1023.9999604 magnetization
augmentation part 87.9252773 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6290
2.5234 1.3619 1.1814 0.2558 0.2558 0.1915 0.1600 0.1059 0.1353 0.1193
free energy = -0.206334531733E+04 energy without entropy= -0.206336369764E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) : 0.1230263E-04 (-0.1237889E-04)
number of electron 1023.9999604 magnetization
augmentation part 87.9229339 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6164
2.4964 1.5302 1.1495 0.4776 0.2548 0.2082 0.1701 0.1437 0.1059 0.1277
0.1161
free energy = -0.206334530503E+04 energy without entropy= -0.206336350523E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.4684611E-05 (-0.6512739E-05)
number of electron 1023.9999604 magnetization
augmentation part 87.9229339 magnetization
free energy = -0.206334530034E+04 energy without entropy= -0.206336350624E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
1 -57.8493 2 -57.8483 3 -57.8458 4 -57.8425 5 -57.8647
6 -57.8403 7 -57.8851 8 -57.8595 9 -57.8519 10 -57.8567
11 -57.8492 12 -57.8763 13 -57.8619 14 -57.8538 15 -57.8589
16 -57.8640 17 -57.8609 18 -57.8221 19 -57.8599 20 -57.8862
21 -57.8754 22 -57.8382 23 -57.9850 24 -57.8485 25 -57.8533
26 -57.8465 27 -57.8494 28 -57.9300 29 -57.9561 30 -57.8460
31 -57.9105 32 -57.8459 33 -57.8453 34 -57.8739 35 -57.8553
36 -57.8798 37 -57.9623 38 -57.8602 39 -58.3261 40 -57.8617
41 -57.8600 42 -58.0313 43 -57.8634 44 -58.4740 45 -58.4749
46 -57.8556 47 -58.0869 48 -57.8452 49 -57.8441 50 -58.2295
51 -57.8464 52 -58.2843 53 -57.8453 54 -57.8751 55 -57.8506
56 -57.8373 57 -57.8712 58 -57.8714 59 -58.0095 60 -57.8602
61 -57.8811 62 -57.8734 63 -57.8499 64 -57.9733 65 -57.9141
66 -57.8652 67 -57.9079 68 -57.8563 69 -57.8658 70 -57.8917
71 -57.8582 72 -57.9875 73 -57.8385 74 -57.8451 75 -58.3974
76 -57.8441 77 -57.8565 78 -57.9241 79 -57.8409 80 -58.2651
81 -58.2395 82 -57.8544 83 -58.3158 84 -57.8486 85 -57.8510
86 -58.2778 87 -57.8594 88 -58.4758 89 -58.2689 90 -57.8650
91 -58.4828 92 -57.8593 93 -57.8655 94 -58.3837 95 -57.8583
96 -58.3578 97 -58.2780 98 -57.8572 99 -58.5277 100 -57.8510
101 -57.8450 102 -58.3495 103 -57.8523 104 -58.4776 105 -57.8439
106 -57.9145 107 -57.8997 108 -57.8498 109 -57.8638 110 -57.8883
111 -57.9184 112 -57.8634 113 -57.8813 114 -57.8653 115 -57.8529
116 -57.9357 117 -57.9050 118 -57.8957 119 -58.1102 120 -57.8674
121 -57.8825 122 -57.8842 123 -57.8661 124 -57.9860 125 -57.9011
126 -57.8598 127 -58.0847 128 -57.8502 129 -57.8713 130 -57.8687
131 -57.8498 132 -58.1766 133 -58.1656 134 -57.8585 135 -58.6160
136 -57.8579 137 -57.8579 138 -58.0507 139 -57.8654 140 -58.6443
141 -58.3115 142 -57.8696 143 -58.7939 144 -57.8657 145 -57.8720
146 -58.3291 147 -57.8660 148 -58.7837 149 -58.7635 150 -57.8593
151 -58.4520 152 -57.8564 153 -57.8523 154 -58.6112 155 -57.8544
156 -58.6730 157 -57.8558 158 -57.8799 159 -57.8789 160 -57.8602
161 -57.8822 162 -57.8635 163 -57.8568 164 -57.8681 165 -57.8515
166 -57.9016 167 -57.8592 168 -57.8796 169 -57.8826 170 -57.8734
171 -57.9239 172 -57.8696 173 -57.8799 174 -57.9013 175 -57.8700
176 -57.8804 177 -57.9472 178 -57.8514 179 -57.8546 180 -57.8526
181 -57.8563 182 -57.9674 183 -57.8576 184 -57.8744 185 -57.9337
186 -57.8531 187 -58.2914 188 -57.8532 189 -57.8590 190 -58.0201
191 -57.8628 192 -57.9887 193 -58.3711 194 -57.8643 195 -57.9659
196 -57.8684 197 -57.8608 198 -58.3472 199 -57.8700 200 -58.0192
201 -58.0516 202 -57.8611 203 -58.7503 204 -57.8510 205 -57.8533
206 -58.3500 207 -57.8483 208 -58.5199 209 -70.8547 210 -70.3708
211 -70.6738 212 -70.4227 213 -70.9078 214 -70.3147 215 -70.5145
216 -70.5040 217 -70.5975 218 -71.1250 219 -70.9518 220 -70.9072
221 -71.0168 222 -70.2734 223 -70.5169 224 -70.3130 225 -70.6765
226 -70.1760 227 -70.7990 228 -70.4941 229 -70.6768 230 -70.3959
231 -70.5664 232 -70.1561
E-fermi : -2.2782 XC(G=0): -2.7097 alpha+bet : -2.4308
Fermi energy: -2.2781607768
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.3219 2.00000
2 -22.0232 2.00000
3 -21.9812 2.00000
4 -21.9469 2.00000
5 -21.8051 2.00000
6 -21.6952 2.00000
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soft charge-density along one line, spin component 1
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 515.47584 515.47584 515.47584
Ewald 291482.66390-88675.68837 59193.64863 -547.19273 1921.34056 -636.65260
Hartree290496.49282-70641.86935 78672.54965 -485.04605 1880.03299 -509.09051
E(xc) -4000.83491 -4045.38236 -4058.68684 -0.62934 1.74259 -0.19588
Local ************146732.42286************ 1026.00376 -3799.94021 1140.68938
n-local -518.35870 -599.82294 -517.68013 5.35523 -20.51183 -11.84081
augment 997.58494 1043.99803 1019.94897 0.21733 8.59314 7.81755
Kinetic 14839.20494 15652.62146 15729.56674 1.42090 5.36606 4.16875
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 68.9046789 -18.2448398 -17.9472875 0.1290958 -3.3767024 -5.1041337
in kB 9.8393507 -2.6053002 -2.5628108 0.0184344 -0.4821815 -0.7288527
external PRESSURE = 1.5570799 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 11220.00
direct lattice vectors reciprocal lattice vectors
17.000000000 0.000000000 0.000000000 0.058823529 0.000000000 0.000000000
0.000000000 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000
0.000000000 0.000000000 22.000000000 0.000000000 0.000000000 0.045454545
length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.301E+01 -.973E+02 -.919E+01 0.387E-11 -.257E-10 0.151E-11 0.264E+01 0.973E+02 0.877E+01 0.451E+00 0.114E+00 0.512E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84541 9.51002 5.72742 -0.037601 0.037855 -0.001032
1.74677 9.76252 15.83199 -0.166724 -0.165639 0.007282
0.32727 9.75401 15.84593 0.057183 0.090106 -0.002583
2.42343 9.51267 5.74125 0.045421 -0.012981 -0.004539
0.29370 10.74868 5.92077 0.086367 -0.088540 -0.033308
2.44865 8.53139 15.72548 0.087613 0.004265 -0.001511
3.85969 10.98059 15.66260 0.225762 0.529823 -0.108711
1.72159 8.28650 5.90714 -0.071679 0.015872 -0.004158
3.86872 8.53867 15.71889 -0.188196 -0.235364 -0.019024
1.71344 10.74089 5.89248 -0.057562 0.004705 0.001822
0.29973 8.29036 5.92070 0.082065 -0.025076 0.001381
2.44608 10.98561 15.65488 -0.112146 0.017586 0.034359
3.83882 11.89701 6.28123 -0.023093 0.021639 0.018088
1.74237 7.35510 15.34243 -0.063951 -0.030241 -0.014060
0.32599 12.12834 15.22467 -0.129127 0.126986 -0.036726
2.43007 7.13128 6.34445 0.057705 -0.029309 0.010892
0.32255 7.35016 15.34806 0.046002 0.088840 0.045618
2.41780 11.90075 6.30486 0.082866 -0.032955 -0.024104
3.85089 7.13172 6.34197 -0.059589 0.024153 -0.013495
1.73484 12.14325 15.22389 0.419044 0.076046 -0.005448
0.30318 12.95257 7.00489 -0.051584 0.046831 0.025515
2.44315 6.30620 14.68375 0.134154 0.062773 0.050678
3.85244 13.22741 14.64593 0.107726 0.013451 0.068540
1.72712 6.11269 7.05314 -0.059151 0.030452 -0.026979
3.86539 6.31078 14.68238 -0.133643 -0.053731 -0.049485
1.71854 12.93290 6.99358 -0.007948 -0.003443 -0.010360
0.30761 6.11045 7.05451 0.064930 -0.016366 0.011988
2.43540 13.21111 14.58508 0.036204 -0.115390 0.042088
3.84098 13.76790 7.85346 -0.102552 -0.144693 -0.200599
1.73662 5.44838 13.79745 -0.065328 -0.062847 -0.083297
0.32442 14.02884 13.64761 -0.132728 -0.163305 0.120027
2.43342 5.30102 7.98417 0.089432 -0.023578 0.034042
0.31656 5.44781 13.79643 0.060818 0.027760 0.043037
2.42857 13.78143 7.87877 0.025353 -0.005694 0.024197
3.85469 5.30341 7.98512 -0.086278 0.025335 -0.034771
1.72674 14.07710 13.68920 0.241449 0.110115 -0.197826
0.32465 14.50211 8.92206 -0.050476 0.079119 0.093500
2.43983 4.83170 12.72071 0.076554 0.026602 0.085555
3.88104 14.80621 12.66155 0.290871 -0.065097 0.204052
1.73067 4.73735 9.08735 -0.071309 0.009105 -0.027928
3.85994 4.83209 12.72150 -0.075280 -0.014734 -0.023393
1.73570 14.45488 8.92973 -0.150692 -0.029557 -0.058075
0.31082 4.73420 9.08693 0.074746 -0.022608 0.047375
2.42801 14.77513 12.63929 -0.019805 -0.090555 0.193924
3.86354 14.77302 10.12233 0.141737 0.063510 0.140745
1.73383 4.49727 11.53183 -0.100581 -0.009934 -0.054917
0.31581 14.99618 11.36106 -0.257030 0.085221 0.042259
2.43706 4.46387 10.29408 0.070326 -0.007819 0.034806
0.31196 4.49689 11.53089 0.101898 0.004792 0.060844
2.44300 14.88904 10.10146 -0.025467 -0.003655 -0.030926
3.85626 4.46448 10.29467 -0.067997 0.003417 -0.047587
1.74170 15.08175 11.38662 0.175925 -0.013789 -0.074016
8.10553 9.52032 5.75762 -0.060939 0.083896 0.005626
5.98992 9.76036 15.83417 0.003295 0.315397 -0.019261
4.56786 9.76613 15.82406 0.147726 -0.222614 0.067061
6.68361 9.51683 5.73606 0.043546 -0.045712 0.004203
4.55190 10.74141 5.85288 0.023931 -0.034200 -0.003920
6.69615 8.53257 15.72791 -0.012404 -0.145935 0.009649
8.11472 10.96921 15.70672 0.106769 0.756343 -0.142618
5.97780 8.28950 5.89736 -0.059155 0.039604 -0.011724
8.11196 8.52454 15.74018 0.035890 0.158801 0.036955
5.97535 10.74695 5.85244 -0.019942 0.066693 0.027379
4.55429 8.28619 5.89200 0.059411 -0.031620 0.005637
6.69537 10.98552 15.68391 -0.298025 -0.254247 0.036937
8.10908 11.92991 6.28518 -0.088064 0.006124 -0.022806
5.99069 7.36196 15.33388 -0.140708 -0.093235 -0.021888
4.56369 12.15975 15.26692 -0.392835 -0.237468 0.038061
6.68247 7.13590 6.34703 0.070100 -0.039261 0.020194
4.57022 7.35991 15.33203 0.119969 0.064459 0.034426
6.67900 11.92096 6.25757 0.003162 -0.083700 -0.041004
8.10229 7.13507 6.35266 -0.080185 0.034562 -0.018566
5.97874 12.15715 15.27922 0.394030 0.019127 -0.014932
4.54396 12.92904 6.94850 -0.047048 -0.025482 -0.025980
6.69272 6.31217 14.68072 0.115340 0.005509 0.013644
8.12600 13.26644 14.74551 -0.005096 0.291332 -0.059162
5.97730 6.11771 7.05357 -0.062482 0.037129 -0.032267
8.11357 6.31388 14.68326 -0.129491 -0.118345 -0.070849
5.96396 12.95301 6.91017 -0.010777 -0.008952 -0.049669
4.55758 6.11749 7.05159 0.061461 -0.028278 0.022261
6.69349 13.22646 14.67598 -0.055755 -0.070378 0.434508
8.09366 13.91239 7.74857 0.070678 -0.015021 -0.013826
5.98653 5.45172 13.79352 -0.059206 -0.034757 -0.039110
4.57908 14.19132 13.84311 -0.448116 0.153582 0.097054
6.68225 5.30412 7.98474 0.090839 -0.025517 0.034329
4.56776 5.44900 13.79321 0.061339 0.015571 0.027411
6.66698 13.84519 7.76888 -0.165044 0.014655 -0.029867
8.10322 5.30058 7.98597 -0.090257 0.019604 -0.031435
6.01118 14.16504 13.83790 0.388132 0.189708 -0.306769
4.55075 14.42195 8.89381 -0.081011 0.034635 -0.020005
6.68991 4.83454 12.71962 0.096900 0.012931 0.049684
8.13722 14.79210 12.68546 0.233806 -0.232873 0.211874
5.97960 4.74062 9.08757 -0.080529 0.010264 -0.034026
8.11035 4.83724 12.72092 -0.094929 -0.017144 -0.026419
5.98076 14.37444 8.92193 0.328873 0.090814 0.213472
4.55985 4.74127 9.08636 0.082829 -0.021652 0.047104
6.70396 14.68995 12.66759 -0.112306 -0.612994 0.761113
8.10432 14.62213 10.14720 -0.019461 0.263594 -0.011944
5.98376 4.49796 11.53088 -0.106395 -0.008804 -0.038635
4.59585 14.77875 11.38268 -0.118914 0.231125 0.129835
6.68628 4.46508 10.29344 0.076458 -0.007657 0.031148
4.56230 4.49684 11.52983 0.109285 0.000264 0.037805
6.70292 14.50252 10.18170 0.091697 0.232806 -0.065674
8.10570 4.46417 10.29519 -0.070559 0.002387 -0.048883
6.00607 14.62616 11.43272 -0.043045 -0.138738 -0.733793
12.35302 9.51950 5.80737 -0.129874 0.020264 -0.006554
10.24577 9.73608 15.88941 -0.398589 0.406063 0.070146
8.81941 9.75638 15.87008 0.221525 -0.601150 0.027457
10.93389 9.52136 5.79580 0.122674 -0.076142 0.000047
8.81209 10.75368 5.90388 0.092324 -0.108678 -0.021777
10.94607 8.51624 15.76360 0.240205 -0.205547 0.053026
12.38644 10.95456 15.73328 -0.712809 0.515134 -0.053508
10.22952 8.29267 5.92991 -0.111881 0.042966 -0.013987
12.36687 8.51884 15.76776 -0.075891 -0.332401 -0.026017
10.23193 10.74832 5.93607 -0.156466 0.037264 0.001471
8.80767 8.29543 5.92036 0.103719 -0.049228 0.010492
10.95256 10.95762 15.73843 0.541154 -0.467988 0.155360
12.35420 11.90922 6.38235 -0.182998 -0.040041 -0.054851
10.23924 7.35476 15.35206 -0.130880 -0.185161 -0.046477
8.83537 12.14446 15.32465 -0.168849 -0.656919 0.413488
10.93204 7.13250 6.35929 0.097705 -0.041465 0.016563
8.81772 7.35526 15.34434 0.121144 0.029823 0.054883
10.93324 11.90991 6.37135 0.174564 -0.108876 -0.068263
12.35137 7.12948 6.36196 -0.093832 0.016451 -0.013761
10.24547 12.09741 15.31771 0.016508 0.635792 -0.281608
8.80977 12.98769 6.92383 0.030516 -0.131397 -0.099823
10.94123 6.31095 14.68830 0.132920 0.001340 0.013071
12.38945 13.11117 14.60239 -0.655708 0.371412 -0.246315
10.22691 6.11022 7.05667 -0.079959 0.028845 -0.026404
12.36313 6.30982 14.69145 -0.117209 -0.075006 -0.054984
10.22621 12.96636 6.99458 -0.083998 0.088637 -0.024427
8.80700 6.11569 7.05550 0.076294 -0.026140 0.020547
10.96579 13.11729 14.62085 0.264534 -0.510910 0.298490
12.33184 13.89846 7.81575 0.025592 -0.009244 -0.049568
10.23576 5.45657 13.79486 -0.063630 -0.049961 -0.059328
8.83649 14.01363 13.71046 0.110509 0.529526 0.675572
10.93199 5.29339 7.98405 0.097032 -0.026151 0.033896
8.81691 5.45482 13.79255 0.061975 0.005039 0.025094
10.92694 13.88905 7.82172 0.086634 0.119526 -0.031391
12.35347 5.28949 7.98512 -0.093130 0.017312 -0.026519
10.24520 13.91491 13.68652 -0.093005 0.312818 -0.131908
8.76484 14.57627 8.86395 -0.152215 0.178475 0.321350
10.93923 4.83956 12.72041 0.083905 0.015130 0.055835
12.37621 14.50389 12.58122 -0.316623 0.282450 -0.105520
10.22895 4.73321 9.08806 -0.079122 0.007465 -0.034847
12.35946 4.83957 12.72220 -0.078844 -0.018079 -0.032372
10.22512 14.73118 8.81026 -0.038332 0.099161 -0.103254
8.80896 4.73690 9.08669 0.081560 -0.021363 0.043498
10.95037 14.49869 12.57502 0.065836 0.189005 0.068066
12.35102 14.91772 10.09258 -0.313305 0.574965 0.095183
10.23342 4.50050 11.53200 -0.098128 -0.011330 -0.050904
8.79768 14.95753 11.37579 -0.375070 0.276041 -0.398958
10.93613 4.46208 10.29452 0.067552 -0.009037 0.040573
8.81231 4.49953 11.53020 0.106424 0.000408 0.034381
10.92901 14.95781 10.09474 -0.040272 0.128457 0.012429
12.35576 4.46031 10.29652 -0.062815 0.005120 -0.057504
10.24396 14.95252 11.39246 0.367741 0.258041 0.144765
16.59253 9.51784 5.78583 -0.066805 0.038218 -0.000216
14.49867 9.74992 15.87723 0.033736 -0.320922 0.035726
13.07785 9.74137 15.88842 0.318118 -0.136400 0.081462
15.17482 9.52244 5.80432 0.091310 -0.060198 -0.012447
13.05577 10.74573 5.96644 0.084233 -0.022707 -0.019693
15.20032 8.51838 15.75679 0.037709 0.092025 0.020352
16.62485 10.97792 15.67364 0.095891 -0.283864 0.088467
14.47419 8.29315 5.94264 -0.104329 0.006860 -0.005205
16.62023 8.52428 15.74738 -0.013878 -0.140664 -0.034158
14.47119 10.74951 5.96231 -0.072850 -0.013607 -0.025662
13.05453 8.29298 5.94220 0.122505 -0.057074 0.007018
15.20989 10.96738 15.69504 0.052104 0.030638 0.037335
16.59364 11.91266 6.34846 -0.047279 -0.001380 -0.008502
14.49093 7.34922 15.35887 -0.060250 -0.091859 -0.040814
13.09092 12.11155 15.28445 0.489845 -0.485892 0.290337
15.18023 7.13147 6.36210 0.074160 -0.032035 0.009284
13.06949 7.34832 15.35927 0.093040 0.075987 0.044900
15.17347 11.92005 6.36695 0.023790 0.029026 0.000629
16.59915 7.13136 6.35766 -0.068852 0.010446 -0.008309
14.51567 12.11400 15.25865 -0.495771 0.338257 -0.127881
13.05447 12.97259 7.00950 -0.006116 0.142651 0.030223
15.19270 6.30486 14.69071 0.087347 0.069649 0.060998
16.62634 13.15535 14.53935 -0.285484 0.089201 -0.105650
14.47694 6.10600 7.05730 -0.076519 0.027837 -0.023885
16.61445 6.30537 14.69025 -0.085489 -0.047691 -0.043056
14.47420 12.98401 7.00086 0.077312 0.013199 0.009043
13.05715 6.10644 7.05632 0.083859 -0.023575 0.017625
15.20978 13.14041 14.54329 0.391009 -0.287979 0.241444
16.60980 13.85179 7.87053 0.012578 -0.027486 -0.023379
14.48568 5.45229 13.79800 -0.060373 -0.054482 -0.071628
13.08848 13.95507 13.67777 0.312178 -0.198824 0.436761
15.18320 5.29054 7.98431 0.097271 -0.022872 0.031005
13.06585 5.45355 13.79611 0.066468 0.021784 0.037398
15.19126 13.89772 7.84384 -0.036172 -0.087229 -0.089117
16.60480 5.29363 7.98525 -0.088896 0.019036 -0.024601
14.51104 13.95541 13.63144 -0.397758 0.283907 -0.248022
13.04108 14.72721 8.80275 0.038103 -0.132406 -0.155906
15.18911 4.83549 12.72169 0.068703 0.023417 0.073234
16.61423 14.62442 12.55909 -0.169540 0.057786 -0.191597
14.48010 4.72878 9.08786 -0.078646 0.007797 -0.030231
16.60928 4.83413 12.72295 -0.067615 -0.021525 -0.039259
14.48957 14.61668 8.84715 -0.072278 0.061978 0.148203
13.05971 4.72929 9.08679 0.077234 -0.022145 0.046346
15.20577 14.56952 12.53870 0.230961 -0.017383 0.363512
16.62153 14.91894 10.10179 -0.014095 0.089142 -0.126505
14.48338 4.49819 11.53273 -0.094114 -0.006885 -0.049954
13.05910 14.93601 11.37453 0.085015 0.339693 0.464107
15.18666 4.45937 10.29513 0.074508 -0.005771 0.039571
13.06186 4.49897 11.53138 0.097394 0.004278 0.048979
15.19267 14.95079 10.07184 0.051436 0.230608 -0.091900
16.60661 4.46045 10.29627 -0.070264 0.005808 -0.060808
14.50382 14.92871 11.34228 -0.379309 0.447818 -0.075110
7.39467 17.89561 9.03633 0.796325 0.074223 0.680874
9.62928 18.53328 9.49492 -0.448716 -0.984208 -0.254383
8.34699 17.12740 11.20499 0.114725 0.266105 -0.744723
4.69033 15.81557 15.26205 -0.142481 -0.013035 0.109180
8.61364 16.98291 13.53904 -0.815341 -0.167366 1.319585
6.26836 17.53124 12.87426 0.033737 0.230587 0.362016
3.43087 16.85544 9.72958 -0.225039 0.164262 -0.056899
5.14694 18.68694 9.26372 -0.418282 -0.043776 -0.255244
4.16713 18.52308 11.45249 0.353786 -0.345168 0.000567
5.69788 16.68428 10.62683 0.345345 0.133694 0.794984
3.90431 16.77434 13.37632 0.174281 0.459455 -0.641603
10.61107 17.01250 12.32080 -0.869489 -0.044237 0.081127
11.57902 17.09006 10.09700 0.456410 -0.336816 -0.191238
2.04193 17.18620 11.86463 0.387081 -0.194290 0.140671
8.13305 16.15716 7.48033 0.269687 -0.216341 -0.375706
5.70510 16.29133 8.07805 -0.419637 -0.100020 -0.261557
10.35389 16.69691 7.89137 0.229961 0.359598 0.300643
12.82789 16.75629 8.05051 0.286772 -0.486715 -0.284037
6.99067 16.35991 15.17196 -0.988453 -0.083344 0.106811
12.96385 16.99640 12.32686 0.279695 -0.023232 -0.825844
9.85558 15.49497 15.39186 0.223193 0.223768 -1.546055
11.79855 16.12140 14.30770 0.245431 -0.860661 0.270348
7.96609 14.79398 16.47984 -0.034816 -0.337198 -0.424775
14.11214 17.04978 10.24009 0.846164 0.184027 -0.516154
-----------------------------------------------------------------------------------
total drift: 0.073869 0.090690 0.087076
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2063.3453003437 eV
energy without entropy= -2063.3635062398 energy(sigma->0) = -2063.35136898
d Force = 0.1809021E-01[-0.390E-03, 0.366E-01] d Energy = 0.1795464E-01 0.136E-03
d Force = 0.9639387E+02[ 0.963E+02, 0.965E+02] d Ewald = 0.9639347E+02 0.396E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) :-0.4102278E+00 (-0.1628204E+02)
number of electron 1023.9999571 magnetization
augmentation part 87.8683586 magnetization
free energy = -0.206375553281E+04 energy without entropy= -0.206375587815E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.5291481E+00 (-0.3040152E+00)
number of electron 1023.9999568 magnetization
augmentation part 87.9305084 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1937
0.1937
free energy = -0.206428468088E+04 energy without entropy= -0.206429081673E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.3066898E+00 (-0.1554155E+00)
number of electron 1023.9999571 magnetization
augmentation part 87.9190579 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3273
0.5165 0.1381
free energy = -0.206397799109E+04 energy without entropy= -0.206398468585E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.5947476E-02 (-0.6439341E-01)
number of electron 1023.9999569 magnetization
augmentation part 87.8401543 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5116
1.2245 0.1944 0.1159
free energy = -0.206398393856E+04 energy without entropy= -0.206398954951E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.2665645E-01 (-0.3806244E-01)
number of electron 1023.9999572 magnetization
augmentation part 87.9574390 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5544
1.6462 0.2921 0.1691 0.1101
free energy = -0.206395728212E+04 energy without entropy= -0.206395870993E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.3747569E-01 (-0.2217262E-01)
number of electron 1023.9999570 magnetization
augmentation part 87.9117292 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6514
2.0455 0.7460 0.2110 0.1471 0.1072
free energy = -0.206391980643E+04 energy without entropy= -0.206393045982E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.4581673E-01 (-0.2163928E-01)
number of electron 1023.9999570 magnetization
augmentation part 87.9051735 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6469
2.2914 0.9678 0.2277 0.1628 0.1066 0.1253
free energy = -0.206396562316E+04 energy without entropy= -0.206397880900E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) : 0.5934979E-01 (-0.1369739E-01)
number of electron 1023.9999570 magnetization
augmentation part 87.8918412 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5935
2.3528 0.9800 0.2401 0.2076 0.1498 0.1058 0.1185
free energy = -0.206390627337E+04 energy without entropy= -0.206390940280E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.9345625E-02 (-0.2118055E-02)
number of electron 1023.9999570 magnetization
augmentation part 87.9026649 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5974
2.3820 0.9430 0.6822 0.2336 0.1742 0.1457 0.1053 0.1136
free energy = -0.206389692774E+04 energy without entropy= -0.206390251169E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.1709649E-03 (-0.5383694E-03)
number of electron 1023.9999570 magnetization
augmentation part 87.9256993 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6445
2.4541 1.1834 1.1834 0.2367 0.2193 0.1652 0.1405 0.1052 0.1128
free energy = -0.206389709871E+04 energy without entropy= -0.206390377789E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.9326256E-03 (-0.3354446E-03)
number of electron 1023.9999570 magnetization
augmentation part 87.9313347 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6315
2.4714 1.4714 1.1046 0.3083 0.2469 0.1916 0.1640 0.1394 0.1050 0.1127
free energy = -0.206389616608E+04 energy without entropy= -0.206390212890E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.3036166E-03 (-0.1957253E-03)
number of electron 1023.9999570 magnetization
augmentation part 87.9180810 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6283
2.4606 1.5028 1.1576 0.6490 0.2515 0.2141 0.1720 0.1051 0.1126 0.1363
0.1494
free energy = -0.206389586247E+04 energy without entropy= -0.206390083582E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) : 0.1205419E-04 (-0.1324023E-03)
number of electron 1023.9999570 magnetization
augmentation part 87.9066822 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6158
2.4364 1.4048 1.3700 0.8532 0.2594 0.2240 0.1967 0.1614 0.1406 0.1051
0.1126 0.1255
free energy = -0.206389585041E+04 energy without entropy= -0.206390089156E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) : 0.2454371E-03 (-0.6785963E-04)
number of electron 1023.9999570 magnetization
augmentation part 87.9016012 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6100
2.4379 1.4469 1.4469 0.9177 0.3834 0.2574 0.2219 0.1779 0.1611 0.1404
0.1051 0.1125 0.1204
free energy = -0.206389560497E+04 energy without entropy= -0.206390078742E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) : 0.3190599E-04 (-0.1741260E-04)
number of electron 1023.9999570 magnetization
augmentation part 87.9110576 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6021
2.4456 1.4984 1.4984 0.9362 0.5349 0.2707 0.2283 0.2049 0.1774 0.1575
0.1393 0.1051 0.1125 0.1201
free energy = -0.206389557307E+04 energy without entropy= -0.206390100341E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.9656418E-05 (-0.7232319E-05)
number of electron 1023.9999570 magnetization
augmentation part 87.9110576 magnetization
free energy = -0.206389556341E+04 energy without entropy= -0.206390096282E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
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E-fermi : -2.2771 XC(G=0): -2.7108 alpha+bet : -2.4308
Fermi energy: -2.2770985491
k-point 1 : 0.0000 0.0000 0.0000
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soft charge-density along one line, spin component 1
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 515.47584 515.47584 515.47584
Ewald 291280.85268-88738.93296 59157.76714 -536.95584 1928.98220 -661.28604
Hartree290289.64871-70733.20805 78678.23037 -488.25575 1870.36205 -515.80674
E(xc) -3999.53354 -4044.53043 -4057.57501 -0.55607 1.68498 -0.32315
Local ************146888.85979************ 1022.28063 -3796.03146 1168.16339
n-local -523.49388 -600.83095 -524.87342 4.82504 -19.26731 -11.63772
augment 998.33904 1042.75046 1021.88063 0.82578 8.07419 6.88524
Kinetic 14832.69786 15649.33506 15731.24000 -0.67068 3.71590 6.63952
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 66.6511682 -21.0812214 -25.9501715 1.4931111 -2.4794447 -7.3654941
in kB 9.5175571 -3.0103258 -3.7055951 0.2132111 -0.3540562 -1.0517672
external PRESSURE = 0.9338788 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 11220.00
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.715E+00 0.473E+03 0.383E+02 -.699E+00 -.473E+03 -.384E+02 -.817E-01 0.242E+00 -.109E-01 0.142E-03 0.452E-03 0.110E-03
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-----------------------------------------------------------------------------------------------
-.230E+01 -.101E+03 -.925E+01 -.296E-11 -.409E-11 -.381E-11 0.211E+01 0.101E+03 0.913E+01 0.267E+00 -.350E+00 0.201E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84478 9.51091 5.72728 0.042208 -0.046178 0.004609
1.74285 9.75864 15.83186 0.075859 0.036598 0.013954
0.32821 9.75562 15.84566 0.027603 -0.347576 0.037537
2.42414 9.51232 5.74113 -0.044044 0.026797 -0.000173
0.29527 10.74662 5.92014 -0.039682 0.041127 -0.002640
2.45053 8.53175 15.72561 -0.215886 -0.176993 -0.036023
3.86239 10.98759 15.66251 -0.111149 -0.217524 0.044490
1.72052 8.28676 5.90696 0.039032 -0.018646 0.005190
3.86455 8.53248 15.71846 0.159074 0.098375 0.043917
1.71236 10.74112 5.89256 0.075118 -0.068142 -0.020396
0.30097 8.28965 5.92071 -0.044005 0.036817 -0.009064
2.44207 10.98431 15.65608 0.182872 0.034649 0.034351
3.83858 11.89744 6.28181 0.019182 -0.077854 -0.044505
1.74145 7.35435 15.34182 0.056847 0.087829 0.038039
0.32279 12.12868 15.22551 0.235437 0.112425 -0.049439
2.43089 7.13078 6.34465 -0.034461 0.014830 -0.010392
0.32314 7.35214 15.34882 -0.021220 -0.110081 -0.047195
2.41947 11.89976 6.30421 -0.044045 0.027251 0.009711
3.85012 7.13238 6.34163 0.032548 -0.046090 0.026120
1.74248 12.14526 15.22495 -0.216695 -0.068615 0.037953
0.30250 12.95271 7.00451 -0.002881 0.032521 0.027763
2.44557 6.30796 14.68495 -0.098453 -0.102381 -0.084742
3.85266 13.22461 14.64828 0.196651 0.138600 -0.011726
1.72624 6.11327 7.05254 0.059041 -0.026906 0.031924
3.86313 6.30971 14.68112 0.111305 0.075262 0.054098
1.71876 12.93261 6.99299 -0.007318 -0.024000 -0.015355
0.30869 6.11002 7.05487 -0.053448 0.029078 -0.022693
2.44077 13.20895 14.58777 -0.142103 0.126331 -0.157392
3.83851 13.76384 7.84931 0.004777 -0.006448 0.003278
1.73560 5.44680 13.79568 0.079881 0.085810 0.100884
0.32089 14.02440 13.64988 0.150503 0.156515 -0.301911
2.43479 5.30044 7.98510 -0.041820 0.034720 -0.049099
0.31758 5.44835 13.79754 -0.060051 -0.050224 -0.072589
2.42949 13.78036 7.87877 -0.144290 -0.045052 -0.028988
3.85356 5.30393 7.98445 0.042585 -0.025186 0.043705
1.72914 14.07905 13.68431 -0.014947 -0.203042 0.184026
0.32392 14.50415 8.92312 -0.131302 0.038888 -0.016526
2.44104 4.83234 12.72266 -0.052680 -0.044567 -0.091182
3.88691 14.80265 12.66547 -0.003073 0.088666 0.129565
1.72973 4.73770 9.08665 0.055895 -0.022705 0.065533
3.85895 4.83162 12.72072 0.064273 0.034429 0.085774
1.73254 14.45428 8.92887 0.004281 -0.023713 -0.034502
0.31205 4.73380 9.08801 -0.052722 0.014282 -0.045475
2.42823 14.77106 12.64137 0.146755 0.038217 -0.092495
3.86711 14.77214 10.12449 -0.182959 0.160128 -0.014150
1.73237 4.49698 11.53071 0.062874 0.012206 0.078468
0.30827 15.00055 11.36091 0.192365 0.132875 -0.120871
2.43829 4.46358 10.29501 -0.063413 0.007680 -0.062218
0.31362 4.49698 11.53246 -0.051490 -0.015835 -0.085893
2.44155 14.88828 10.09940 0.157121 -0.021135 0.016163
3.85526 4.46438 10.29362 0.072457 -0.000761 0.063400
1.74567 15.08314 11.38445 -0.166932 -0.040600 0.052727
8.10458 9.52215 5.75770 0.049330 -0.100881 0.010471
5.98912 9.76233 15.83419 -0.031899 -0.125691 0.008540
4.56984 9.76023 15.82609 -0.092447 0.112676 0.021135
6.68432 9.51579 5.73613 -0.047869 0.082150 0.007608
4.55227 10.74064 5.85294 -0.012079 0.037401 0.012331
6.69535 8.52898 15.72859 -0.021305 0.009807 0.008462
8.11597 10.97870 15.70524 -0.164265 -0.381610 0.120781
5.97700 8.29043 5.89715 0.028161 -0.048584 0.013604
8.11299 8.52520 15.74127 -0.059455 -0.210332 -0.037621
5.97507 10.74856 5.85339 -0.004743 -0.108832 -0.018436
4.55510 8.28534 5.89217 -0.026738 0.055391 -0.016050
6.68826 10.98389 15.68354 0.270770 -0.177403 0.058873
8.10743 11.92934 6.28443 -0.015907 -0.080961 -0.058995
5.98795 7.35865 15.33276 0.107404 0.108854 0.074206
4.55614 12.15545 15.26766 0.295555 0.022750 -0.041081
6.68353 7.13519 6.34754 -0.046240 0.040227 -0.021571
4.57255 7.36166 15.33261 -0.168974 -0.230231 -0.086721
6.67875 11.91951 6.25706 -0.021966 0.012182 -0.011320
8.10111 7.13606 6.35230 0.056579 -0.058498 0.033526
5.98461 12.15023 15.28235 -0.186373 0.409655 -0.155961
4.54318 12.92821 6.94799 -0.023190 -0.070209 -0.092666
6.69457 6.31256 14.68133 -0.065674 -0.165049 -0.106899
8.12263 13.27886 14.75924 0.266488 -0.038825 0.112213
5.97638 6.11847 7.05282 0.055865 -0.036835 0.041677
8.11163 6.31055 14.68135 0.056128 0.097802 0.098160
5.96337 12.95288 6.90803 -0.052857 0.004242 -0.012074
4.55850 6.11683 7.05210 -0.045802 0.038654 -0.033076
6.69633 13.22832 14.68534 -0.185029 0.035877 0.447260
8.09408 13.91012 7.74552 -0.069489 0.153574 0.154804
5.98572 5.45060 13.79258 0.071813 0.049254 0.059717
4.57538 14.20023 13.84871 0.149131 0.051973 0.235468
6.68366 5.30345 7.98560 -0.048643 0.038703 -0.056128
4.56886 5.44938 13.79409 -0.077657 -0.055951 -0.078280
6.66275 13.84653 7.76637 0.074794 0.037864 0.026596
8.10192 5.30092 7.98534 0.055647 -0.023610 0.038365
6.02604 14.17600 13.83755 -0.443924 -0.366998 0.192250
4.54800 14.42064 8.89108 0.223421 0.136471 0.093834
6.69145 4.83486 12.72069 -0.059133 -0.032385 -0.060094
8.14061 14.79680 12.69455 -0.133301 -0.209533 -0.147548
5.97852 4.74099 9.08669 0.054562 -0.024064 0.067278
8.10902 4.83675 12.71998 0.062215 0.020466 0.063332
5.98527 14.37831 8.92467 0.025151 0.084067 -0.084574
4.56112 4.74094 9.08739 -0.050647 0.014343 -0.044037
6.70923 14.65053 12.67833 0.016892 -0.248452 -0.477809
8.10184 14.63058 10.15006 0.123812 0.222487 -0.245518
5.98222 4.49771 11.53008 0.064652 0.007653 0.051673
4.59659 14.78511 11.38519 -0.109989 0.168890 -0.063582
6.68762 4.46481 10.29422 -0.070962 0.007307 -0.057404
4.56407 4.49680 11.53099 -0.057290 -0.015669 -0.076616
6.70689 14.51091 10.18089 -0.191642 0.136151 -0.261239
8.10460 4.46405 10.29412 0.074761 -0.001500 0.055902
6.00342 14.62341 11.41730 0.367356 -0.061995 0.519001
12.35061 9.51920 5.80718 0.115443 -0.030490 0.001501
10.23863 9.73798 15.89316 0.248935 -0.277423 0.047864
8.82238 9.74414 15.87075 -0.137154 0.376944 0.015755
10.93595 9.51968 5.79582 -0.126328 0.041527 0.000422
8.81314 10.75184 5.90386 -0.056844 0.001724 -0.013533
10.95124 8.50885 15.76536 -0.297151 0.069836 0.066241
12.37566 10.95992 15.73543 0.399597 -0.368116 0.109922
10.22787 8.29345 5.92964 0.064631 -0.065265 0.015996
12.36636 8.50968 15.76729 0.161052 0.147678 0.085306
10.22923 10.74875 5.93635 0.069585 -0.117489 -0.026381
8.80921 8.29425 5.92059 -0.061388 0.079458 -0.017697
10.95943 10.94865 15.74289 -0.238350 0.206456 -0.006403
12.35102 11.90747 6.38025 0.101955 0.064536 -0.003607
10.23728 7.34904 15.35040 0.096547 0.064029 0.084755
8.82885 12.13469 15.33719 0.319310 0.271432 -0.038642
10.93367 7.13169 6.35972 -0.080642 0.031030 -0.018760
8.81996 7.35475 15.34533 -0.120469 -0.109000 -0.020026
10.93524 11.90686 6.36946 -0.093412 0.063129 0.005973
12.34987 7.12989 6.36171 0.080515 -0.054246 0.024850
10.24866 12.09938 15.31741 -0.219855 -0.065926 0.073097
8.80836 12.98471 6.92050 0.085542 -0.045863 -0.019013
10.94344 6.31104 14.68859 -0.036187 -0.210324 -0.133150
12.38017 13.11086 14.60531 0.004945 -0.055530 0.062359
10.22560 6.11076 7.05608 0.079836 -0.033662 0.036980
12.36139 6.30800 14.69013 0.076937 0.059582 0.061347
10.22454 12.96754 6.99226 0.060756 -0.000228 -0.077217
8.80833 6.11503 7.05601 -0.073558 0.043219 -0.034586
10.96393 13.10632 14.62266 0.063204 -0.090747 -0.097122
12.33327 13.90009 7.81178 -0.038476 -0.022113 -0.035003
10.23490 5.45503 13.79341 0.072744 0.038651 0.054028
8.83997 14.03701 13.72984 -0.065187 0.408227 0.598515
10.93356 5.29267 7.98490 -0.056692 0.033238 -0.048694
8.81786 5.45483 13.79330 -0.048962 -0.095064 -0.104118
10.92689 13.89205 7.81708 0.016341 0.091942 -0.029473
12.35214 5.28976 7.98465 0.059828 -0.019431 0.032593
10.23563 13.91337 13.68528 0.587509 0.354418 -0.027321
8.76106 14.58119 8.86831 -0.043021 0.088253 -0.079877
10.94051 4.83991 12.72158 -0.050970 -0.040101 -0.075638
12.36493 14.51056 12.58503 0.458527 0.090023 0.405182
10.22781 4.73344 9.08723 0.060387 -0.024567 0.061539
12.35837 4.83914 12.72134 0.056025 0.027644 0.072417
10.22427 14.73516 8.80423 -0.131177 0.141108 0.085206
8.81030 4.73652 9.08755 -0.058202 0.011938 -0.042626
10.95184 14.51292 12.57479 -0.376496 -0.102319 0.372692
12.34027 14.93450 10.09476 0.232438 0.632067 0.039251
10.23201 4.50017 11.53094 0.057834 0.006214 0.056423
8.78925 14.96518 11.36723 0.352037 0.300484 0.427548
10.93727 4.46172 10.29546 -0.058976 0.006411 -0.063422
8.81402 4.49952 11.53116 -0.055905 -0.014960 -0.075389
10.92647 14.96091 10.09188 -0.133446 0.172579 0.105828
12.35483 4.46021 10.29535 0.064911 0.000361 0.061034
10.25487 14.96975 11.39786 -0.466408 0.342051 -0.258771
16.59144 9.51873 5.78570 0.068035 -0.090424 -0.003343
14.50133 9.74227 15.87813 -0.018373 0.164322 0.041665
13.08542 9.73514 15.89091 -0.335964 0.152090 0.032375
15.17636 9.52069 5.80394 -0.057596 0.030694 -0.008268
13.05679 10.74494 5.96595 -0.046745 -0.040843 -0.026025
15.20079 8.52011 15.75726 0.140869 -0.364156 -0.053247
16.62809 10.97126 15.67565 -0.117472 0.217562 -0.033330
14.47270 8.29313 5.94247 0.062038 -0.053110 0.006347
16.62030 8.52129 15.74681 0.003148 0.094238 0.014551
14.47041 10.74859 5.96147 0.021530 -0.025159 -0.024866
13.05647 8.29158 5.94232 -0.078459 0.030454 -0.009568
15.21207 10.96523 15.69703 -0.126757 0.136127 -0.023536
16.59350 11.91237 6.34796 -0.025311 -0.041620 -0.022186
14.49047 7.34709 15.35784 0.026913 0.118311 0.060611
13.09731 12.10370 15.29149 -0.395080 0.158311 -0.053081
15.18136 7.13082 6.36233 -0.049902 0.008624 -0.009690
13.07071 7.34987 15.36009 0.057024 -0.331412 -0.122650
15.17370 11.91937 6.36588 0.025127 0.000549 -0.013977
16.59821 7.13171 6.35746 0.047679 -0.036422 0.017390
14.50949 12.11965 15.25841 0.215212 -0.270613 0.135893
13.05375 12.97502 7.00741 0.029286 -0.030802 -0.069278
15.19400 6.30653 14.69207 -0.018198 -0.115034 -0.086430
16.62161 13.15786 14.53665 0.060948 -0.271792 0.198866
14.47576 6.10647 7.05679 0.072040 -0.026479 0.031228
16.61322 6.30448 14.68934 0.038409 0.067347 0.054300
14.47611 12.98429 7.00018 -0.090394 -0.080662 -0.058558
13.05858 6.10584 7.05678 -0.073091 0.026874 -0.021517
15.21684 13.13507 14.54754 -0.385514 0.222732 -0.204879
16.60923 13.85152 7.87032 0.011710 -0.025227 -0.031742
14.48486 5.45092 13.79658 0.052302 0.065580 0.079052
13.09062 13.95500 13.69208 -0.329812 0.151890 -0.126351
15.18474 5.28993 7.98512 -0.050799 0.030693 -0.042260
13.06680 5.45396 13.79712 -0.041404 -0.067110 -0.088587
15.19159 13.89348 7.84001 -0.105696 0.175770 0.226687
16.60356 5.29400 7.98476 0.054202 -0.020723 0.038118
14.50624 13.96133 13.62839 0.110094 -0.159371 0.346640
13.04224 14.72334 8.79788 -0.178014 -0.000422 0.227049
15.19010 4.83606 12.72321 -0.040189 -0.034138 -0.069436
16.61117 14.62531 12.55432 -0.024845 -0.101313 0.238755
14.47896 4.72908 9.08716 0.063818 -0.022086 0.062219
16.60842 4.83365 12.72200 0.046650 0.034238 0.085958
14.48553 14.61895 8.85010 0.170377 -0.129491 -0.183910
13.06098 4.72895 9.08777 -0.055762 0.010365 -0.039710
15.20872 14.57034 12.54764 -0.295533 0.274913 -0.325185
16.61894 14.92477 10.09873 0.092763 0.112242 0.000262
14.48200 4.49807 11.53175 0.054471 0.011155 0.065143
13.06009 14.96498 11.39250 -0.579540 0.222388 -0.031704
15.18798 4.45916 10.29616 -0.066153 0.010354 -0.065921
13.06344 4.49909 11.53261 -0.050629 -0.013479 -0.076048
15.19288 14.96433 10.06818 -0.349619 0.225764 0.028016
16.60555 4.46041 10.29500 0.072231 0.000186 0.071356
14.49198 14.95222 11.34185 0.458673 0.340546 0.346329
7.39868 17.91323 9.00769 0.647368 -0.237461 0.831700
9.61152 18.52235 9.47652 -0.324203 -1.031675 -0.203943
8.36366 17.11789 11.20067 -0.220241 0.417338 -0.672125
4.62208 15.80874 15.26718 0.007077 -0.005163 0.320557
8.59785 17.00063 13.57180 -0.801631 -0.409970 1.189801
6.27468 17.57236 12.91461 -0.110068 0.110084 0.095890
3.40970 16.85904 9.72180 0.125593 0.132126 0.075134
5.12749 18.69370 9.24310 -0.249744 -0.341229 -0.119975
4.18305 18.51484 11.44794 0.306902 -0.221205 0.008302
5.69861 16.68022 10.64121 0.253891 0.269217 0.560275
3.91785 16.77920 13.37682 0.157852 0.488714 -0.830977
10.60560 17.01512 12.34690 -0.642250 -0.086663 -0.157151
11.63001 17.07741 10.08010 0.448246 -0.404213 0.088615
2.04518 17.17817 11.86619 0.381899 -0.147785 0.158845
8.13912 16.14214 7.45712 0.213020 -0.089509 -0.161973
5.69042 16.28762 8.05902 -0.230935 -0.043560 0.077356
10.36112 16.70720 7.88719 0.219210 0.268762 0.314378
12.85379 16.72885 8.02447 0.227561 -0.404494 -0.356130
6.93050 16.35967 15.24558 -0.684822 -0.197971 -0.378817
12.97653 16.99095 12.30082 0.050851 0.004599 -0.762052
9.85819 15.49242 15.34383 -0.017039 0.277253 -1.414617
11.83926 16.09539 14.30720 0.367816 -0.775001 0.029487
7.97004 14.76505 16.46636 -0.077441 -0.166460 -0.374455
14.15955 17.05730 10.21419 0.689808 0.213083 -0.507123
-----------------------------------------------------------------------------------
total drift: 0.073342 0.070362 0.083442
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2063.8955634116 eV
energy without entropy= -2063.9009628204 energy(sigma->0) = -2063.89736321
d Force = 0.5494886E+00[ 0.227E+00, 0.872E+00] d Energy = 0.5502631E+00-0.774E-03
d Force = 0.3009409E+03[ 0.300E+03, 0.301E+03] d Ewald = 0.3009383E+03 0.252E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.550263 1 .order -0.549489 -0.871969 -0.227009
(g-gl).g = 0.187E+01 g.g = 0.163E+01 gl.gl = 0.359E+01
g(Force) = 0.163E+01 g(Stress)= 0.000E+00 ortho =-0.484E-02
gamma = 0.52087
trial = 0.53561
opt step = 0.72413 (harmonic = 0.72413) maximal distance =0.09953663
next E = -2063.934739 (d E = -0.58944)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) :-0.2343983E-01 (-0.2012603E+01)
number of electron 1023.9999560 magnetization
augmentation part 87.9038973 magnetization
free energy = -0.206391901290E+04 energy without entropy= -0.206392074697E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.6167509E-01 (-0.3490970E-01)
number of electron 1023.9999560 magnetization
augmentation part 87.9171046 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1979
0.1979
free energy = -0.206398068799E+04 energy without entropy= -0.206398819975E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1352
total energy-change (2. order) : 0.3824358E-01 (-0.1203719E-01)
number of electron 1023.9999561 magnetization
augmentation part 87.9047798 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4018
0.6520 0.1516
free energy = -0.206394244440E+04 energy without entropy= -0.206394566353E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.5465570E-02 (-0.7184110E-02)
number of electron 1023.9999560 magnetization
augmentation part 87.8888706 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5678
1.3804 0.1971 0.1258
free energy = -0.206394790997E+04 energy without entropy= -0.206394960756E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) : 0.5614823E-02 (-0.6725819E-02)
number of electron 1023.9999561 magnetization
augmentation part 87.9357973 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5927
1.7724 0.3122 0.1696 0.1166
free energy = -0.206394229515E+04 energy without entropy= -0.206394404959E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.3649914E-02 (-0.3501803E-02)
number of electron 1023.9999560 magnetization
augmentation part 87.9102824 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6672
2.1254 0.7442 0.2090 0.1471 0.1103
free energy = -0.206393864524E+04 energy without entropy= -0.206394455918E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) :-0.4204192E-02 (-0.2962198E-02)
number of electron 1023.9999560 magnetization
augmentation part 87.9053276 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6500
2.3285 0.9470 0.2259 0.1636 0.1267 0.1081
free energy = -0.206394284943E+04 energy without entropy= -0.206394806253E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) : 0.6592296E-02 (-0.1584324E-02)
number of electron 1023.9999560 magnetization
augmentation part 87.8995484 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5941
2.3711 0.9583 0.2386 0.2167 0.1502 0.1050 0.1187
free energy = -0.206393625713E+04 energy without entropy= -0.206393873904E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.8938857E-03 (-0.2035367E-03)
number of electron 1023.9999560 magnetization
augmentation part 87.9066158 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5966
2.3878 0.8741 0.7355 0.2341 0.1725 0.1471 0.1167 0.1047
free energy = -0.206393536325E+04 energy without entropy= -0.206393894470E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.9753225E-05 (-0.5446981E-04)
number of electron 1023.9999560 magnetization
augmentation part 87.9177065 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6263
2.4306 1.1163 1.1163 0.2396 0.2081 0.1644 0.1412 0.1159 0.1044
free energy = -0.206393537300E+04 energy without entropy= -0.206393948466E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) : 0.6250075E-04 (-0.4112585E-04)
number of electron 1023.9999560 magnetization
augmentation part 87.9202859 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6167
2.4457 1.2920 1.2084 0.2937 0.2388 0.1794 0.1550 0.1348 0.1041 0.1154
free energy = -0.206393531050E+04 energy without entropy= -0.206393931627E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) : 0.5045213E-04 (-0.3047771E-04)
number of electron 1023.9999560 magnetization
augmentation part 87.9145220 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6087
2.4517 1.3981 1.2131 0.5169 0.2494 0.2095 0.1698 0.1451 0.1042 0.1225
0.1150
free energy = -0.206393526005E+04 energy without entropy= -0.206393870035E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.2078187E-04 (-0.1435563E-04)
number of electron 1023.9999560 magnetization
augmentation part 87.9092567 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6050
2.4419 1.3529 1.3529 0.7579 0.2818 0.2298 0.1992 0.1624 0.1435 0.1041
0.1197 0.1141
free energy = -0.206393523927E+04 energy without entropy= -0.206393878102E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.5702554E-05 (-0.5088335E-05)
number of electron 1023.9999560 magnetization
augmentation part 87.9092567 magnetization
free energy = -0.206393523356E+04 energy without entropy= -0.206393879490E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
1 -57.8512 2 -57.8475 3 -57.8387 4 -57.8442 5 -57.8648
6 -57.8441 7 -57.8758 8 -57.8617 9 -57.8571 10 -57.8594
11 -57.8496 12 -57.8637 13 -57.8620 14 -57.8535 15 -57.8610
16 -57.8634 17 -57.8594 18 -57.8245 19 -57.8605 20 -57.8724
21 -57.8762 22 -57.8370 23 -57.9820 24 -57.8486 25 -57.8505
26 -57.8464 27 -57.8490 28 -57.9207 29 -57.9580 30 -57.8462
31 -57.9199 32 -57.8450 33 -57.8453 34 -57.8749 35 -57.8558
36 -57.8825 37 -57.9762 38 -57.8579 39 -58.3180 40 -57.8608
41 -57.8582 42 -58.0417 43 -57.8619 44 -58.4584 45 -58.4742
46 -57.8549 47 -58.1004 48 -57.8434 49 -57.8427 50 -58.2189
51 -57.8459 52 -58.2840 53 -57.8441 54 -57.8746 55 -57.8503
56 -57.8362 57 -57.8693 58 -57.8750 59 -58.0203 60 -57.8618
61 -57.8855 62 -57.8726 63 -57.8500 64 -57.9731 65 -57.9134
66 -57.8733 67 -57.9089 68 -57.8547 69 -57.8681 70 -57.8919
71 -57.8570 72 -57.9921 73 -57.8423 74 -57.8464 75 -58.3934
76 -57.8443 77 -57.8574 78 -57.9257 79 -57.8400 80 -58.2923
81 -58.2202 82 -57.8521 83 -58.2786 84 -57.8470 85 -57.8472
86 -58.2637 87 -57.8582 88 -58.4030 89 -58.2633 90 -57.8623
91 -58.4450 92 -57.8583 93 -57.8635 94 -58.3724 95 -57.8566
96 -58.2456 97 -58.2915 98 -57.8559 99 -58.5289 100 -57.8482
101 -57.8430 102 -58.3566 103 -57.8506 104 -58.4609 105 -57.8411
106 -57.9277 107 -57.9057 108 -57.8441 109 -57.8601 110 -57.8855
111 -57.9294 112 -57.8600 113 -57.8734 114 -57.8604 115 -57.8503
116 -57.9462 117 -57.9026 118 -57.8871 119 -58.1160 120 -57.8623
121 -57.8816 122 -57.8790 123 -57.8630 124 -58.0028 125 -57.8970
126 -57.8516 127 -58.0969 128 -57.8483 129 -57.8662 130 -57.8670
131 -57.8468 132 -58.1993 133 -58.1576 134 -57.8542 135 -58.6709
136 -57.8554 137 -57.8561 138 -58.0522 139 -57.8637 140 -58.6832
141 -58.3126 142 -57.8660 143 -58.7861 144 -57.8637 145 -57.8692
146 -58.3338 147 -57.8628 148 -58.8190 149 -58.7292 150 -57.8572
151 -58.4325 152 -57.8538 153 -57.8494 154 -58.6017 155 -57.8528
156 -58.6593 157 -57.8570 158 -57.8713 159 -57.8765 160 -57.8609
161 -57.8754 162 -57.8564 163 -57.8521 164 -57.8686 165 -57.8488
166 -57.8976 167 -57.8578 168 -57.8850 169 -57.8871 170 -57.8710
171 -57.9411 172 -57.8669 173 -57.8711 174 -57.8998 175 -57.8681
176 -57.8963 177 -57.9407 178 -57.8493 179 -57.8543 180 -57.8516
181 -57.8567 182 -57.9622 183 -57.8552 184 -57.8830 185 -57.9395
186 -57.8533 187 -58.3105 188 -57.8522 189 -57.8561 190 -58.0109
191 -57.8629 192 -57.9883 193 -58.3547 194 -57.8629 195 -57.9642
196 -57.8669 197 -57.8606 198 -58.3665 199 -57.8671 200 -58.0151
201 -58.0725 202 -57.8602 203 -58.7001 204 -57.8499 205 -57.8506
206 -58.3666 207 -57.8485 208 -58.5262 209 -70.8235 210 -70.3864
211 -70.6416 212 -70.4531 213 -70.8612 214 -70.2531 215 -70.4974
216 -70.4562 217 -70.5980 218 -71.0599 219 -70.9837 220 -70.8067
221 -70.9655 222 -70.2720 223 -70.4820 224 -70.2742 225 -70.6566
226 -70.1729 227 -70.7434 228 -70.5009 229 -70.6839 230 -70.3849
231 -70.5389 232 -70.1629
E-fermi : -2.2762 XC(G=0): -2.7104 alpha+bet : -2.4308
Fermi energy: -2.2761805027
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.3065 2.00000
2 -22.0178 2.00000
3 -21.9809 2.00000
4 -21.9284 2.00000
5 -21.7931 2.00000
6 -21.6924 2.00000
7 -21.6659 2.00000
8 -21.6189 2.00000
9 -21.5990 2.00000
10 -21.5919 2.00000
11 -21.5784 2.00000
12 -21.3204 2.00000
13 -21.3163 2.00000
14 -21.3012 2.00000
15 -21.2878 2.00000
16 -21.1474 2.00000
17 -21.1369 2.00000
18 -20.8198 2.00000
19 -20.7982 2.00000
20 -20.7856 2.00000
21 -20.7573 2.00000
22 -20.7324 2.00000
23 -20.7032 2.00000
24 -20.5102 2.00000
25 -20.4956 2.00000
26 -20.4877 2.00000
27 -20.4839 2.00000
28 -20.4115 2.00000
29 -20.4057 2.00000
30 -20.2148 2.00000
31 -20.2018 2.00000
32 -20.1974 2.00000
33 -20.1874 2.00000
34 -20.0650 2.00000
35 -20.0570 2.00000
36 -20.0300 2.00000
37 -20.0146 2.00000
38 -19.6967 2.00000
39 -19.6868 2.00000
40 -19.6769 2.00000
41 -19.6702 2.00000
42 -19.4954 2.00000
43 -19.4769 2.00000
44 -19.1619 2.00000
45 -19.1470 2.00000
46 -19.1233 2.00000
47 -19.1029 2.00000
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55 -18.6890 2.00000
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99 -16.0343 2.00000
100 -15.9550 2.00000
101 -15.9354 2.00000
102 -15.9249 2.00000
103 -15.9018 2.00000
104 -15.6889 2.00000
105 -15.6679 2.00000
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107 -15.4806 2.00000
108 -15.4688 2.00000
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110 -15.3681 2.00000
111 -15.3482 2.00000
112 -15.3019 2.00000
113 -15.2857 2.00000
114 -15.1639 2.00000
115 -15.1601 2.00000
116 -15.1298 2.00000
117 -15.1112 2.00000
118 -15.0787 2.00000
119 -15.0599 2.00000
120 -14.9857 2.00000
121 -14.9782 2.00000
122 -14.9763 2.00000
123 -14.9540 2.00000
124 -14.9369 2.00000
125 -14.9317 2.00000
126 -14.4841 2.00000
127 -14.4657 2.00000
128 -14.1808 2.00000
129 -14.1686 2.00000
130 -14.1605 2.00000
131 -14.1445 2.00000
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133 -13.9269 2.00000
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137 -13.8574 2.00000
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149 -13.0385 2.00000
150 -13.0293 2.00000
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160 -12.7515 2.00000
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162 -12.7234 2.00000
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170 -12.0176 2.00000
171 -12.0136 2.00000
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181 -11.3217 2.00000
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183 -11.2975 2.00000
184 -11.2761 2.00000
185 -11.2719 2.00000
186 -11.2129 2.00000
187 -11.1822 2.00000
188 -11.1504 2.00000
189 -11.1285 2.00000
190 -11.1031 2.00000
191 -11.0870 2.00000
192 -11.0411 2.00000
193 -11.0007 2.00000
194 -10.9718 2.00000
195 -10.9572 2.00000
196 -10.9541 2.00000
197 -10.9348 2.00000
198 -10.9284 2.00000
199 -10.7509 2.00000
200 -10.7132 2.00000
201 -10.6553 2.00000
202 -10.5088 2.00000
203 -10.4978 2.00000
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-----------------------------------------------------------------------------------------------
-.188E+01 -.103E+03 -.923E+01 -.131E-11 0.682E-11 -.654E-12 0.192E+01 0.102E+03 0.923E+01 0.361E-01 0.979E+00 0.891E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84455 9.51122 5.72724 0.069553 -0.075183 0.006440
1.74147 9.75728 15.83181 0.161616 0.107602 0.016405
0.32854 9.75619 15.84556 0.019014 -0.503082 0.051906
2.42439 9.51220 5.74109 -0.074899 0.040811 0.001159
0.29582 10.74590 5.91992 -0.084267 0.086258 0.008035
2.45119 8.53187 15.72566 -0.323562 -0.240341 -0.048119
3.86334 10.99006 15.66248 -0.236084 -0.483872 0.101363
1.72014 8.28685 5.90689 0.077727 -0.031027 0.008391
3.86308 8.53031 15.71832 0.282000 0.214961 0.066292
1.71198 10.74120 5.89259 0.122043 -0.093566 -0.028103
0.30141 8.28940 5.92071 -0.087940 0.058045 -0.012714
2.44066 10.98385 15.65650 0.285399 0.041010 0.034331
3.83849 11.89759 6.28202 0.033491 -0.113238 -0.066771
1.74112 7.35408 15.34161 0.099275 0.128984 0.056367
0.32166 12.12880 15.22580 0.359707 0.106774 -0.053512
2.43118 7.13061 6.34472 -0.066981 0.030084 -0.017823
0.32335 7.35284 15.34909 -0.044282 -0.180272 -0.079820
2.42006 11.89941 6.30398 -0.087921 0.047726 0.021149
3.84985 7.13262 6.34151 0.064975 -0.070743 0.039920
1.74518 12.14597 15.22533 -0.435687 -0.120002 0.053719
0.30226 12.95276 7.00437 0.014343 0.027618 0.028678
2.44642 6.30858 14.68537 -0.180159 -0.159617 -0.131425
3.85273 13.22363 14.64910 0.227783 0.183105 -0.042266
1.72593 6.11348 7.05232 0.100069 -0.046847 0.052007
3.86234 6.30933 14.68067 0.197694 0.119889 0.090119
1.71884 12.93251 6.99278 -0.007373 -0.030315 -0.016294
0.30907 6.10986 7.05499 -0.094681 0.045105 -0.035249
2.44265 13.20819 14.58872 -0.202820 0.209564 -0.226248
3.83764 13.76241 7.84785 0.040923 0.042759 0.074744
1.73524 5.44624 13.79506 0.129773 0.136906 0.164790
0.31965 14.02284 13.65068 0.250232 0.268834 -0.449650
2.43528 5.30024 7.98543 -0.087629 0.054739 -0.077948
0.31794 5.44854 13.79793 -0.102025 -0.077948 -0.113339
2.42981 13.77998 7.87877 -0.202151 -0.059596 -0.048937
3.85316 5.30411 7.98422 0.087603 -0.043163 0.071181
1.72999 14.07974 13.68259 -0.106143 -0.312220 0.318901
0.32366 14.50486 8.92350 -0.163471 0.026453 -0.052335
2.44146 4.83256 12.72334 -0.097898 -0.069731 -0.153012
3.88898 14.80140 12.66686 -0.104880 0.141034 0.100112
1.72940 4.73782 9.08640 0.100775 -0.034062 0.098279
3.85860 4.83146 12.72045 0.113412 0.051456 0.123990
1.73143 14.45406 8.92856 0.062287 -0.018651 -0.023478
0.31248 4.73366 9.08838 -0.097707 0.027011 -0.077916
2.42831 14.76962 12.64210 0.207130 0.085381 -0.194196
3.86837 14.77183 10.12525 -0.295270 0.194676 -0.069041
1.73185 4.49688 11.53031 0.119996 0.019649 0.125106
0.30562 15.00209 11.36086 0.343652 0.147810 -0.177955
2.43872 4.46347 10.29534 -0.110006 0.012857 -0.096584
0.31420 4.49702 11.53301 -0.105001 -0.023192 -0.136794
2.44104 14.88802 10.09867 0.216471 -0.030880 0.033149
3.85491 4.46434 10.29325 0.121206 -0.002516 0.101575
1.74707 15.08363 11.38369 -0.279705 -0.049946 0.095348
8.10424 9.52280 5.75772 0.086924 -0.165453 0.011847
5.98883 9.76303 15.83420 -0.045022 -0.280284 0.018551
4.57054 9.75815 15.82680 -0.173510 0.226292 0.005623
6.68458 9.51542 5.73615 -0.079110 0.127142 0.008635
4.55240 10.74037 5.85296 -0.024493 0.062309 0.017919
6.69507 8.52772 15.72883 -0.023031 0.063353 0.008071
8.11641 10.98204 15.70472 -0.279322 -0.787847 0.216667
5.97672 8.29075 5.89707 0.058371 -0.079918 0.022443
8.11335 8.52544 15.74165 -0.096463 -0.344392 -0.064021
5.97497 10.74912 5.85373 0.000118 -0.170753 -0.034802
4.55538 8.28503 5.89223 -0.056508 0.085285 -0.023642
6.68575 10.98331 15.68342 0.470534 -0.154198 0.068412
8.10685 11.92914 6.28417 0.008768 -0.112237 -0.072039
5.98698 7.35748 15.33237 0.195379 0.179554 0.107966
4.55349 12.15393 15.26792 0.536335 0.121295 -0.071047
6.68390 7.13494 6.34772 -0.087244 0.067936 -0.036246
4.57336 7.36227 15.33281 -0.270716 -0.333595 -0.128965
6.67866 11.91900 6.25689 -0.030314 0.045979 -0.000810
8.10070 7.13641 6.35217 0.104730 -0.091242 0.051656
5.98668 12.14779 15.28345 -0.386263 0.552140 -0.208023
4.54291 12.92792 6.94781 -0.012710 -0.086069 -0.116381
6.69522 6.31270 14.68154 -0.129265 -0.224539 -0.148871
8.12144 13.28323 14.76407 0.360196 -0.153962 0.156326
5.97606 6.11874 7.05255 0.096695 -0.062621 0.067075
8.11094 6.30938 14.68068 0.120809 0.172627 0.157168
5.96317 12.95283 6.90727 -0.069221 0.008818 0.001118
4.55883 6.11660 7.05227 -0.082911 0.062036 -0.052771
6.69733 13.22897 14.68864 -0.228216 0.073468 0.459065
8.09423 13.90932 7.74444 -0.119275 0.212558 0.212461
5.98543 5.45021 13.79226 0.117148 0.078046 0.093979
4.57408 14.20337 13.85068 0.343622 0.015212 0.286250
6.68415 5.30322 7.98590 -0.097411 0.060765 -0.087487
4.56925 5.44951 13.79440 -0.126027 -0.081485 -0.115448
6.66127 13.84701 7.76548 0.158132 0.047325 0.047098
8.10146 5.30104 7.98512 0.106780 -0.039012 0.062817
6.03127 14.17986 13.83743 -0.745338 -0.566861 0.393021
4.54703 14.42017 8.89012 0.329546 0.172648 0.134037
6.69199 4.83497 12.72106 -0.114199 -0.048116 -0.098348
8.14180 14.79846 12.69775 -0.263014 -0.206225 -0.273051
5.97814 4.74112 9.08638 0.102201 -0.036256 0.102666
8.10855 4.83658 12.71964 0.117661 0.033391 0.094720
5.98686 14.37967 8.92563 -0.079857 0.080294 -0.191068
4.56157 4.74083 9.08775 -0.097747 0.026746 -0.075821
6.71109 14.63665 12.68211 0.091415 -0.094644 -0.913252
8.10096 14.63356 10.15107 0.173384 0.207827 -0.334008
5.98168 4.49763 11.52980 0.124715 0.013160 0.083248
4.59685 14.78734 11.38607 -0.103734 0.144244 -0.128863
6.68809 4.46472 10.29449 -0.122417 0.012292 -0.088601
4.56469 4.49679 11.53140 -0.115697 -0.021329 -0.116159
6.70828 14.51387 10.18060 -0.292014 0.100463 -0.331644
8.10421 4.46400 10.29374 0.125323 -0.003139 0.091960
6.00248 14.62245 11.41187 0.491360 -0.042859 0.933045
12.34976 9.51909 5.80712 0.202059 -0.047751 0.004132
10.23612 9.73864 15.89448 0.475305 -0.508110 0.040914
8.82343 9.73983 15.87099 -0.254255 0.709500 0.013437
10.93667 9.51909 5.79583 -0.214119 0.082595 0.000301
8.81351 10.75119 5.90386 -0.109968 0.040716 -0.010581
10.95306 8.50624 15.76598 -0.483175 0.159354 0.070378
12.37187 10.96181 15.73618 0.795233 -0.660975 0.165276
10.22729 8.29372 5.92954 0.126581 -0.103418 0.026408
12.36617 8.50646 15.76713 0.242891 0.315670 0.125528
10.22828 10.74890 5.93645 0.149514 -0.171437 -0.036060
8.80975 8.29384 5.92067 -0.119179 0.123846 -0.027502
10.96184 10.94549 15.74446 -0.520487 0.435781 -0.060336
12.34991 11.90686 6.37951 0.202822 0.100253 0.013803
10.23659 7.34703 15.34982 0.176585 0.150839 0.131080
8.82655 12.13125 15.34161 0.503553 0.613402 -0.200027
10.93425 7.13141 6.35987 -0.143862 0.056094 -0.031059
8.82074 7.35457 15.34568 -0.205171 -0.157002 -0.045780
10.93594 11.90579 6.36880 -0.187972 0.122822 0.031603
12.34934 7.13003 6.36163 0.142293 -0.079200 0.038361
10.24978 12.10007 15.31731 -0.307127 -0.310786 0.199857
8.80787 12.98366 6.91932 0.105722 -0.015273 0.009832
10.94421 6.31108 14.68869 -0.095550 -0.284350 -0.184335
12.37691 13.11074 14.60634 0.236070 -0.196229 0.164383
10.22514 6.11096 7.05588 0.135509 -0.055371 0.058572
12.36077 6.30736 14.68966 0.144958 0.105976 0.101913
10.22395 12.96796 6.99145 0.110023 -0.030530 -0.095545
8.80880 6.11480 7.05618 -0.125817 0.067395 -0.054149
10.96328 13.10246 14.62329 -0.005243 0.058767 -0.235818
12.33378 13.90066 7.81039 -0.058755 -0.025729 -0.030754
10.23460 5.45449 13.79290 0.119926 0.068943 0.093377
8.84119 14.04523 13.73665 -0.136994 0.359222 0.564981
10.93411 5.29242 7.98520 -0.110481 0.053576 -0.077262
8.81819 5.45484 13.79356 -0.087367 -0.130641 -0.149642
10.92687 13.89310 7.81544 -0.008917 0.084003 -0.028174
12.35167 5.28985 7.98448 0.113421 -0.032630 0.053345
10.23226 13.91283 13.68484 0.827294 0.367877 0.005584
8.75973 14.58292 8.86985 -0.003036 0.056463 -0.220187
10.94096 4.84004 12.72200 -0.098401 -0.059558 -0.121574
12.36096 14.51291 12.58638 0.736077 0.031108 0.569880
10.22742 4.73352 9.08693 0.109628 -0.035986 0.095193
12.35799 4.83899 12.72103 0.103577 0.043369 0.109084
10.22397 14.73656 8.80211 -0.163627 0.154726 0.152986
8.81077 4.73639 9.08786 -0.107570 0.023402 -0.072687
10.95236 14.51792 12.57471 -0.538870 -0.204767 0.474990
12.33648 14.94041 10.09552 0.436593 0.634485 0.019794
10.23151 4.50006 11.53056 0.112456 0.012045 0.093961
8.78628 14.96787 11.36421 0.605256 0.305634 0.724889
10.93767 4.46159 10.29579 -0.102937 0.011571 -0.100127
8.81462 4.49951 11.53149 -0.112785 -0.020454 -0.113424
10.92558 14.96200 10.09087 -0.169532 0.191931 0.141074
12.35450 4.46017 10.29494 0.109191 -0.001571 0.101833
10.25871 14.97581 11.39976 -0.750800 0.365631 -0.405081
16.59105 9.51905 5.78565 0.115273 -0.134974 -0.004667
14.50227 9.73957 15.87845 -0.038351 0.337331 0.044646
13.08809 9.73295 15.89179 -0.558307 0.240840 0.017263
15.17690 9.52008 5.80381 -0.109974 0.062902 -0.006890
13.05715 10.74466 5.96578 -0.093354 -0.046977 -0.028168
15.20095 8.52072 15.75743 0.180603 -0.528081 -0.079662
16.62923 10.96892 15.67636 -0.194683 0.396190 -0.076076
14.47218 8.29312 5.94241 0.120710 -0.074398 0.010269
16.62033 8.52024 15.74661 0.007500 0.176162 0.031989
14.47013 10.74827 5.96118 0.055078 -0.029372 -0.024743
13.05716 8.29108 5.94236 -0.149123 0.060642 -0.015401
15.21284 10.96447 15.69773 -0.186199 0.169165 -0.043391
16.59345 11.91227 6.34778 -0.017997 -0.055542 -0.026911
14.49031 7.34634 15.35748 0.057142 0.191836 0.096393
13.09956 12.10094 15.29397 -0.706694 0.375032 -0.167095
15.18176 7.13059 6.36241 -0.093804 0.022642 -0.016274
13.07114 7.35041 15.36038 0.046494 -0.476076 -0.182191
15.17378 11.91913 6.36551 0.025869 -0.009424 -0.019258
16.59788 7.13184 6.35739 0.088886 -0.053119 0.026395
14.50732 12.12164 15.25833 0.466946 -0.478202 0.226156
13.05349 12.97587 7.00667 0.041522 -0.090892 -0.103492
15.19445 6.30711 14.69254 -0.054328 -0.179664 -0.137778
16.61995 13.15874 14.53569 0.188502 -0.397159 0.305303
14.47535 6.10664 7.05660 0.123941 -0.045290 0.049923
16.61279 6.30417 14.68902 0.081455 0.107326 0.088503
14.47678 12.98439 6.99994 -0.149154 -0.114032 -0.082650
13.05909 6.10563 7.05695 -0.128036 0.044555 -0.035580
15.21933 13.13319 14.54903 -0.660397 0.395396 -0.353940
16.60903 13.85142 7.87024 0.009949 -0.024568 -0.035264
14.48457 5.45044 13.79608 0.090999 0.106753 0.131310
13.09137 13.95498 13.69712 -0.550425 0.267751 -0.312636
15.18528 5.28972 7.98541 -0.102528 0.049066 -0.067639
13.06713 5.45411 13.79747 -0.078782 -0.098650 -0.132971
15.19170 13.89199 7.83866 -0.126605 0.265308 0.334483
16.60312 5.29412 7.98459 0.104281 -0.035025 0.060134
14.50455 13.96342 13.62732 0.283053 -0.310762 0.548464
13.04266 14.72198 8.79617 -0.253443 0.043478 0.358975
15.19045 4.83626 12.72374 -0.078365 -0.054423 -0.119310
16.61009 14.62562 12.55264 0.027362 -0.156122 0.387469
14.47855 4.72919 9.08692 0.114113 -0.032767 0.094571
16.60812 4.83348 12.72166 0.086838 0.053555 0.129911
14.48410 14.61974 8.85113 0.251475 -0.192155 -0.299173
13.06142 4.72883 9.08812 -0.102799 0.021563 -0.069737
15.20976 14.57063 12.55078 -0.475860 0.378183 -0.555313
16.61803 14.92682 10.09766 0.133870 0.118202 0.042343
14.48151 4.49802 11.53140 0.106378 0.017150 0.105463
13.06044 14.97518 11.39883 -0.814752 0.155106 -0.208585
15.18844 4.45909 10.29652 -0.115223 0.015729 -0.103195
13.06399 4.49913 11.53305 -0.102297 -0.019826 -0.119378
15.19296 14.96910 10.06689 -0.491224 0.226681 0.070780
16.60517 4.46039 10.29456 0.121758 -0.002085 0.116896
14.48781 14.96049 11.34170 0.755388 0.299143 0.482479
7.40009 17.91943 8.99760 0.598448 -0.337878 0.880752
9.60527 18.51850 9.47004 -0.282036 -1.038726 -0.187729
8.36953 17.11453 11.19915 -0.337109 0.475216 -0.655390
4.59806 15.80634 15.26898 0.061371 -0.004479 0.388028
8.59230 17.00686 13.58334 -0.793036 -0.496229 1.138394
6.27690 17.58683 12.92881 -0.161765 0.064059 0.013099
3.40225 16.86031 9.71907 0.237455 0.128499 0.125217
5.12064 18.69609 9.23585 -0.195933 -0.440352 -0.078253
4.18865 18.51194 11.44634 0.289219 -0.177118 0.008966
5.69886 16.67879 10.64627 0.225770 0.315756 0.490805
3.92261 16.78091 13.37699 0.156399 0.493394 -0.894418
10.60368 17.01605 12.35608 -0.557607 -0.098716 -0.237919
11.64796 17.07295 10.07415 0.445673 -0.404306 0.161791
2.04633 17.17534 11.86674 0.378425 -0.129045 0.162471
8.14126 16.13685 7.44894 0.196961 -0.039708 -0.087268
5.68525 16.28631 8.05233 -0.168583 -0.031964 0.188675
10.36367 16.71082 7.88572 0.219925 0.226184 0.315781
12.86291 16.71919 8.01530 0.199512 -0.368553 -0.379292
6.90932 16.35958 15.27150 -0.579108 -0.238930 -0.529990
12.98100 16.98903 12.29166 -0.012969 0.036709 -0.716859
9.85911 15.49153 15.32693 -0.107406 0.299496 -1.344908
11.85359 16.08624 14.30702 0.411314 -0.737941 -0.064248
7.97143 14.75486 16.46162 -0.095514 -0.092632 -0.352079
14.17624 17.05994 10.20507 0.618672 0.210672 -0.491427
-----------------------------------------------------------------------------------
total drift: 0.074797 0.092490 0.089593
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2063.9352335631 eV
energy without entropy= -2063.9387949026 energy(sigma->0) = -2063.93642068
d Force = 0.3949497E-01[-0.911E-03, 0.799E-01] d Energy = 0.3967015E-01-0.175E-03
d Force = 0.1056900E+03[ 0.106E+03, 0.106E+03] d Ewald = 0.1056900E+03 0.411E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) :-0.3674546E+00 (-0.8085757E+01)
number of electron 1023.9999531 magnetization
augmentation part 87.9016923 magnetization
free energy = -0.206430269384E+04 energy without entropy= -0.206430430530E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.3051094E+00 (-0.1505436E+00)
number of electron 1023.9999529 magnetization
augmentation part 87.9024782 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1851
0.1851
free energy = -0.206460780323E+04 energy without entropy= -0.206460567170E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) : 0.2102306E+00 (-0.7175869E-01)
number of electron 1023.9999530 magnetization
augmentation part 87.8738760 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3688
0.5916 0.1460
free energy = -0.206439757259E+04 energy without entropy= -0.206440306387E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.1593191E-01 (-0.2463962E-01)
number of electron 1023.9999531 magnetization
augmentation part 87.8764912 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5413
1.3094 0.1888 0.1257
free energy = -0.206441350450E+04 energy without entropy= -0.206441147551E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.2422756E-01 (-0.1395696E-01)
number of electron 1023.9999530 magnetization
augmentation part 87.9447145 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5716
1.6777 0.3214 0.1676 0.1196
free energy = -0.206438927693E+04 energy without entropy= -0.206439417797E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.1239357E-01 (-0.6955747E-02)
number of electron 1023.9999530 magnetization
augmentation part 87.9166074 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6930
2.1410 0.8436 0.2119 0.1522 0.1165
free energy = -0.206437688336E+04 energy without entropy= -0.206438640293E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.1370446E-01 (-0.7992843E-02)
number of electron 1023.9999530 magnetization
augmentation part 87.8505068 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6526
2.2983 0.9752 0.2270 0.1650 0.1160 0.1343
free energy = -0.206439058782E+04 energy without entropy= -0.206439532107E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.1885252E-01 (-0.7739305E-02)
number of electron 1023.9999531 magnetization
augmentation part 87.8786027 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5963
2.3440 0.9870 0.2552 0.2051 0.1507 0.1121 0.1198
free energy = -0.206437173530E+04 energy without entropy= -0.206437661620E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.3612402E-02 (-0.1424259E-02)
number of electron 1023.9999530 magnetization
augmentation part 87.8828902 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5964
2.3604 0.9759 0.6595 0.2329 0.1722 0.1497 0.1172 0.1036
free energy = -0.206436812289E+04 energy without entropy= -0.206437284799E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.3742709E-03 (-0.2373305E-03)
number of electron 1023.9999530 magnetization
augmentation part 87.9193466 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6290
2.3964 1.1218 1.1218 0.2603 0.2246 0.1690 0.1471 0.1171 0.1031
free energy = -0.206436774862E+04 energy without entropy= -0.206437486413E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.1158785E-03 (-0.1295769E-03)
number of electron 1023.9999530 magnetization
augmentation part 87.9202283 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6378
2.4422 1.4814 1.1115 0.3734 0.2407 0.1961 0.1658 0.1463 0.1171 0.1031
free energy = -0.206436763274E+04 energy without entropy= -0.206437346088E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.1524755E-03 (-0.6945614E-04)
number of electron 1023.9999530 magnetization
augmentation part 87.9049385 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6333
2.4663 1.6088 1.1340 0.5365 0.2810 0.2230 0.1889 0.1606 0.1467 0.1171
0.1031
free energy = -0.206436748027E+04 energy without entropy= -0.206437295979E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) : 0.3570668E-04 (-0.2578701E-04)
number of electron 1023.9999530 magnetization
augmentation part 87.8971887 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6260
2.4719 1.3724 1.3724 0.7883 0.3565 0.2409 0.2153 0.1031 0.1171 0.1714
0.1462 0.1568
free energy = -0.206436744456E+04 energy without entropy= -0.206437317629E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.9471085E-05 (-0.1643641E-04)
number of electron 1023.9999530 magnetization
augmentation part 87.8990568 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6104
2.4631 1.4252 1.4252 0.8894 0.3928 0.2606 0.2244 0.1031 0.1171 0.1806
0.1644 0.1476 0.1416
free energy = -0.206436745403E+04 energy without entropy= -0.206437300559E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) : 0.2801419E-04 (-0.9016513E-05)
number of electron 1023.9999530 magnetization
augmentation part 87.9019608 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6011
2.4761 1.4681 1.4681 0.9145 0.4140 0.3840 0.2397 0.2178 0.1791 0.1596
0.1460 0.1031 0.1171 0.1279
free energy = -0.206436742602E+04 energy without entropy= -0.206437302763E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.4262722E-05 (-0.3409834E-05)
number of electron 1023.9999530 magnetization
augmentation part 87.9019608 magnetization
free energy = -0.206436743028E+04 energy without entropy= -0.206437318391E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
1 -57.8527 2 -57.8468 3 -57.8374 4 -57.8454 5 -57.8638
6 -57.8410 7 -57.8756 8 -57.8624 9 -57.8554 10 -57.8608
11 -57.8493 12 -57.8634 13 -57.8614 14 -57.8486 15 -57.8588
16 -57.8624 17 -57.8546 18 -57.8269 19 -57.8603 20 -57.8723
21 -57.8780 22 -57.8370 23 -57.9800 24 -57.8489 25 -57.8488
26 -57.8491 27 -57.8492 28 -57.9208 29 -57.9584 30 -57.8457
31 -57.9160 32 -57.8452 33 -57.8449 34 -57.8745 35 -57.8559
36 -57.8775 37 -57.9794 38 -57.8564 39 -58.3125 40 -57.8596
41 -57.8569 42 -58.0464 43 -57.8607 44 -58.4492 45 -58.4825
46 -57.8549 47 -58.1105 48 -57.8437 49 -57.8433 50 -58.2207
51 -57.8462 52 -58.2879 53 -57.8439 54 -57.8725 55 -57.8520
56 -57.8364 57 -57.8674 58 -57.8721 59 -58.0166 60 -57.8615
61 -57.8831 62 -57.8712 63 -57.8500 64 -57.9654 65 -57.9125
66 -57.8691 67 -57.9076 68 -57.8536 69 -57.8631 70 -57.8906
71 -57.8556 72 -57.9861 73 -57.8419 74 -57.8455 75 -58.3855
76 -57.8453 77 -57.8565 78 -57.9275 79 -57.8405 80 -58.2918
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.196 13.559 0.000 0.000 0.000 -0.000 -0.001 -0.000
13.559 18.030 0.000 0.000 0.000 -0.000 -0.001 -0.000
0.000 0.000 -4.331 0.000 -0.000 8.471 -0.000 0.000
0.000 0.000 0.000 -4.323 -0.001 -0.000 8.462 0.002
0.000 0.000 -0.000 -0.001 -4.331 0.000 0.002 8.471
-0.000 -0.000 8.471 -0.000 0.000 -18.706 0.000 -0.000
-0.001 -0.001 -0.000 8.462 0.002 0.000 -18.696 -0.003
-0.000 -0.000 0.000 0.002 8.471 -0.000 -0.003 -18.705
total augmentation occupancy for first ion, spin component: 1
8.257 -3.683 0.008 0.161 -0.014 0.001 0.026 -0.002
-3.683 1.700 -0.005 -0.095 0.007 -0.001 -0.014 0.001
0.008 -0.005 1.815 -0.009 0.001 0.171 -0.001 0.000
0.161 -0.095 -0.009 1.219 0.025 -0.001 0.078 0.006
-0.014 0.007 0.001 0.025 1.833 0.000 0.006 0.173
0.001 -0.001 0.171 -0.001 0.000 0.017 -0.000 0.000
0.026 -0.014 -0.001 0.078 0.006 -0.000 0.005 0.001
-0.002 0.001 0.000 0.006 0.173 0.000 0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 515.47584 515.47584 515.47584
Ewald 291090.26821-88778.57831 59153.74563 -546.55723 1919.33876 -654.02390
Hartree290131.86316-70819.78870 78696.65869 -497.52224 1846.98187 -521.16279
E(xc) -3998.63628 -4043.93470 -4056.68497 -0.55373 1.64211 -0.34263
Local ************147020.45401************ 1041.54562 -3760.92875 1169.14059
n-local -527.69618 -600.02643 -530.31349 4.23688 -17.86737 -10.82657
augment 998.56855 1041.51890 1023.64121 1.30613 7.30092 5.92987
Kinetic 14833.03515 15643.16451 15730.20519 -0.33482 1.81689 4.04557
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 61.7957624 -21.7148954 -31.4665275 2.1206130 -1.7155605 -7.2398613
in kB 8.8242219 -3.1008122 -4.4933117 0.3028162 -0.2449761 -1.0338272
external PRESSURE = 0.4100327 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 11220.00
direct lattice vectors reciprocal lattice vectors
17.000000000 0.000000000 0.000000000 0.058823529 0.000000000 0.000000000
0.000000000 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000
0.000000000 0.000000000 22.000000000 0.000000000 0.000000000 0.045454545
length of vectors
17.000000000 30.000000000 22.000000000 0.058823529 0.033333333 0.045454545
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.327E+03 -.112E+04 -.639E+03 -.325E+03 0.112E+04 0.638E+03 -.160E+01 0.828E+00 0.846E+00 -.259E-01 0.336E-01 -.524E-01
-.177E+03 -.128E+04 -.367E+03 0.177E+03 0.128E+04 0.366E+03 -.620E+00 0.620E+00 0.604E-01 0.278E-01 -.109E-02 0.128E-01
-.193E+03 -.127E+04 0.213E+03 0.195E+03 0.127E+04 -.214E+03 -.757E+00 0.625E+00 0.862E+00 0.452E-01 -.182E-02 0.248E-01
0.489E+03 -.123E+04 -.228E+03 -.480E+03 0.123E+04 0.226E+03 -.826E+01 0.152E+01 0.220E+01 -.132E-01 0.233E-01 -.222E-01
0.196E+02 -.843E+03 0.105E+04 -.190E+02 0.845E+03 -.105E+04 -.464E+00 -.148E+01 -.571E+01 0.276E-01 0.450E-02 -.158E-02
0.238E+03 -.891E+03 0.963E+03 -.236E+03 0.892E+03 -.958E+03 -.240E+01 -.154E+01 -.524E+01 -.226E-01 0.243E-01 0.211E-01
-.149E+03 -.101E+04 0.915E+03 0.149E+03 0.101E+04 -.911E+03 0.667E+00 -.521E+00 -.411E+01 0.326E-01 0.416E-02 0.662E-02
-.313E+03 -.108E+04 0.882E+03 0.309E+03 0.108E+04 -.875E+03 0.429E+01 0.122E+01 -.735E+01 0.294E-01 0.588E-02 0.272E-01
0.809E+02 -.101E+04 -.956E+03 -.818E+02 0.100E+04 0.955E+03 0.467E+00 0.177E+01 0.275E+00 0.193E-01 0.272E-01 -.306E-01
-.399E+03 -.129E+04 -.451E+03 0.395E+03 0.129E+04 0.447E+03 0.385E+01 0.157E+01 0.373E+01 0.168E-01 0.418E-03 -.779E-02
-.224E+03 -.794E+03 -.105E+04 0.221E+03 0.795E+03 0.104E+04 0.208E+01 -.139E+01 0.112E+01 0.554E-01 0.165E-01 -.303E-01
-.366E+03 -.980E+03 -.912E+03 0.363E+03 0.983E+03 0.908E+03 0.397E+01 -.276E+01 0.353E+01 0.158E-01 0.121E-01 -.176E-01
0.572E+01 -.478E+03 -.123E+04 -.416E+01 0.482E+03 0.122E+04 -.170E+01 -.445E+01 0.683E+01 0.299E-01 -.178E-01 0.375E-02
-.420E+03 -.130E+04 0.200E+03 0.414E+03 0.130E+04 -.199E+03 0.688E+01 0.102E+01 -.128E+01 0.987E-02 0.590E-02 0.145E-01
-----------------------------------------------------------------------------------------------
-.175E+01 -.106E+03 -.950E+01 0.102E-11 -.207E-10 -.256E-12 0.166E+01 0.105E+03 0.961E+01 0.166E+00 0.361E+00 -.266E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84500 9.51087 5.72723 0.034737 -0.040646 0.006980
1.74100 9.75619 15.83193 0.201230 0.068203 0.021061
0.32934 9.75114 15.84602 -0.081111 -0.134632 0.031478
2.42393 9.51247 5.74104 -0.019065 -0.004555 -0.001610
0.29577 10.74567 5.91963 -0.056615 0.061456 0.003959
2.44846 8.52921 15.72516 -0.106339 -0.080600 -0.009481
3.86217 10.98856 15.66364 -0.131560 -0.411498 0.075056
1.72042 8.28664 5.90688 0.045672 -0.019417 0.004110
3.86391 8.52909 15.71885 0.142979 0.177011 0.054772
1.71279 10.74022 5.89231 0.062468 -0.035512 -0.016934
0.30112 8.28966 5.92056 -0.040721 0.006908 -0.003700
2.44162 10.98354 15.65765 0.173546 0.031839 0.028209
3.83874 11.89650 6.28158 -0.017243 -0.104707 -0.076345
1.74175 7.35517 15.34191 -0.007201 -0.039969 -0.008312
0.32401 12.13030 15.22567 0.193101 -0.049465 0.017290
2.43088 7.13066 6.34462 -0.030307 0.017759 -0.011636
0.32317 7.35189 15.34860 -0.005582 -0.110555 -0.042449
2.42003 11.89938 6.30383 -0.072262 0.011692 0.001483
3.85016 7.13218 6.34178 0.032995 -0.031736 0.017176
1.74464 12.14576 15.22662 -0.261984 -0.062701 0.008935
0.30201 12.95318 7.00448 0.007586 -0.020305 -0.005293
2.44575 6.30774 14.68453 -0.097365 -0.077724 -0.062119
3.85560 13.22411 14.65004 0.108718 0.161801 -0.005886
1.72659 6.11328 7.05257 0.041370 -0.026662 0.032252
3.86332 6.31010 14.68098 0.067299 -0.016858 -0.001942
1.71889 12.93197 6.99223 -0.060415 -0.042642 -0.027877
0.30860 6.11013 7.05478 -0.037972 0.018888 -0.010969
2.44352 13.20938 14.58765 -0.174592 0.075662 -0.115036
3.83661 13.76043 7.84620 0.082538 0.103546 0.172744
1.73617 5.44691 13.79595 0.048275 0.071353 0.080047
0.32049 14.02334 13.64668 0.118125 0.058706 -0.203913
2.43507 5.30054 7.98506 -0.049587 0.026667 -0.036313
0.31734 5.44793 13.79725 -0.037180 -0.019438 -0.036794
2.42795 13.77861 7.87818 -0.100006 -0.036154 -0.025189
3.85352 5.30392 7.98466 0.050880 -0.020474 0.034225
1.73018 14.07720 13.68341 -0.036070 -0.170166 0.151909
0.32125 14.50643 8.92353 -0.077279 0.018744 -0.072682
2.44103 4.83211 12.72270 -0.033397 -0.037097 -0.073308
3.89133 14.80091 12.67046 -0.124516 0.209083 -0.022524
1.73003 4.73762 9.08715 0.042403 -0.015561 0.038558
3.85935 4.83179 12.72146 0.039477 0.007182 0.029220
1.73024 14.45347 8.92775 0.082768 0.008250 0.024451
0.31206 4.73374 9.08811 -0.038858 0.012206 -0.039380
2.43093 14.76815 12.64105 0.094893 0.054826 -0.111492
3.86703 14.77363 10.12574 -0.144997 0.189028 -0.121448
1.73239 4.49694 11.53112 0.069279 0.006203 0.053647
0.30511 15.00654 11.35864 0.265579 0.089623 -0.038124
2.43816 4.46345 10.29475 -0.041004 0.007258 -0.031513
0.31396 4.49680 11.53233 -0.062461 -0.010898 -0.059788
2.44275 14.88718 10.09781 0.030166 -0.033682 0.032534
3.85575 4.46424 10.29382 0.047557 0.001520 0.047690
1.74615 15.08388 11.38350 -0.138982 -0.087342 0.056136
8.10470 9.52194 5.75791 0.030821 -0.108727 0.004799
5.98780 9.76088 15.83444 0.000798 -0.208711 0.014960
4.56968 9.75725 15.82811 -0.174122 0.179893 -0.005666
6.68406 9.51631 5.73629 -0.046493 0.040833 0.010198
4.55233 10.74065 5.85321 -0.020439 -0.006759 -0.004446
6.69430 8.52628 15.72934 0.000390 0.043273 0.003935
8.11383 10.97841 15.70641 -0.096756 -0.541244 0.166347
5.97694 8.29036 5.89722 0.033620 -0.031509 0.009922
8.11283 8.52171 15.74154 -0.078431 -0.151814 -0.028727
5.97479 10.74806 5.85389 -0.011142 -0.110885 -0.029574
4.55520 8.28553 5.89205 -0.032351 0.038156 -0.011895
6.68703 10.98046 15.68402 0.267268 -0.045821 0.031708
8.10594 11.92744 6.28285 0.038063 -0.050722 -0.033184
5.98764 7.35760 15.33298 0.097305 0.040107 0.043565
4.55528 12.15274 15.26753 0.392383 0.123437 -0.071196
6.68350 7.13532 6.34760 -0.040079 0.031407 -0.018316
4.57154 7.35934 15.33162 -0.099520 -0.163463 -0.037356
6.67814 11.91866 6.25657 -0.051478 0.047078 -0.001035
8.10123 7.13592 6.35257 0.050992 -0.037652 0.020810
5.98565 12.15017 15.28287 -0.255331 0.260839 -0.035278
4.54228 12.92639 6.94610 -0.020771 -0.026528 -0.065357
6.69481 6.31024 14.68013 -0.079113 -0.069371 -0.023759
8.12369 13.28901 14.77437 0.246155 -0.229632 0.137173
5.97666 6.11845 7.05290 0.042940 -0.027715 0.034983
8.11119 6.30941 14.68139 0.081147 0.042593 0.059371
5.96198 12.95286 6.90597 -0.007043 0.014015 0.027002
4.55840 6.11694 7.05195 -0.036516 0.029825 -0.021646
6.69633 13.23100 14.69989 -0.089234 0.229079 0.355320
8.09306 13.91047 7.74512 -0.066494 0.150106 0.105162
5.98633 5.45046 13.79281 0.016693 -0.003570 -0.001317
4.57593 14.20902 13.85755 0.294032 -0.000776 0.233237
6.68385 5.30354 7.98538 -0.051502 0.026697 -0.037557
4.56841 5.44876 13.79356 -0.032427 -0.025247 -0.037512
6.66057 13.84840 7.76451 0.149939 0.025399 0.026704
8.10195 5.30078 7.98549 0.055535 -0.014769 0.024276
6.03146 14.17979 13.84193 -0.569807 -0.555522 0.263692
4.54929 14.42144 8.89005 0.206286 0.185548 0.059213
6.69157 4.83459 12.72053 -0.057741 -0.028301 -0.044536
8.14072 14.79888 12.70005 -0.298893 -0.232694 -0.260707
5.97871 4.74092 9.08708 0.047215 -0.016321 0.040658
8.10915 4.83668 12.72020 0.055443 -0.007186 0.014031
5.98867 14.38301 8.92502 -0.178916 0.061032 -0.273767
4.56119 4.74094 9.08747 -0.043689 0.011499 -0.037863
6.71543 14.61132 12.67775 0.050932 -0.059552 -0.710028
8.10151 14.64123 10.14883 0.129319 0.269383 -0.125741
5.98223 4.49763 11.53030 0.069762 0.002277 0.028235
4.59606 14.79297 11.38606 0.084016 0.096096 -0.041803
6.68745 4.46470 10.29391 -0.049093 0.006664 -0.032078
4.56439 4.49651 11.53073 -0.063006 -0.009664 -0.041371
6.70722 14.52022 10.17613 -0.168291 0.114989 -0.133366
8.10504 4.46389 10.29419 0.050844 0.000764 0.040181
6.00675 14.62025 11.41359 0.275078 -0.020057 0.764376
12.35070 9.51834 5.80705 0.088356 -0.033559 0.001207
10.23744 9.73371 15.89727 0.306372 -0.248665 0.026179
8.82220 9.74083 15.87156 -0.200590 0.422788 0.016019
10.93537 9.51905 5.79585 -0.091918 0.021627 -0.003078
8.81284 10.75054 5.90372 -0.066602 -0.002725 -0.028340
10.95044 8.50362 15.76790 -0.195993 0.105587 0.062440
12.37479 10.95718 15.73948 0.435510 -0.409982 0.109099
10.22780 8.29296 5.92969 0.056869 -0.057668 0.011442
12.36877 8.50463 15.76835 0.039133 0.214836 0.099938
10.22842 10.74711 5.93618 0.089423 -0.083803 -0.019441
8.80927 8.29460 5.92048 -0.066267 0.037185 -0.008762
10.95982 10.94521 15.74648 -0.317672 0.218034 -0.005980
12.35039 11.90699 6.37839 0.136912 0.070032 -0.003173
10.23750 7.34533 15.35038 0.079994 0.062967 0.091221
8.82859 12.13261 15.34691 0.274388 0.492082 -0.176795
10.93352 7.13158 6.35977 -0.059394 0.013776 -0.014297
8.81965 7.35238 15.34574 -0.094569 -0.131206 -0.025847
10.93491 11.90538 6.36802 -0.098471 0.100109 0.016475
12.35013 7.12933 6.36194 0.055427 -0.043113 0.015965
10.24806 12.09755 15.31953 -0.240360 -0.262801 0.165082
8.80828 12.98164 6.91740 0.042720 0.076510 0.088637
10.94442 6.30772 14.68666 -0.064803 -0.114255 -0.041593
12.37405 13.10820 14.61010 0.184500 -0.171487 0.110995
10.22596 6.11063 7.05622 0.056199 -0.026214 0.031033
12.36145 6.30752 14.69007 0.102660 -0.053484 -0.011001
10.22425 12.96832 6.98889 0.073483 -0.000923 -0.069634
8.80811 6.11520 7.05585 -0.052121 0.028150 -0.019060
10.96207 13.09644 14.62157 0.022299 0.120681 -0.265266
12.33395 13.90135 7.80758 -0.102095 0.031177 0.059189
10.23550 5.45437 13.79314 0.036000 -0.016280 -0.003458
8.84168 14.06388 13.75532 0.056091 0.313485 0.330735
10.93375 5.29262 7.98479 -0.056485 0.023952 -0.035504
8.81773 5.45328 13.79223 -0.031145 -0.043477 -0.036870
10.92673 13.89594 7.81226 -0.044841 0.084212 -0.001920
12.35221 5.28962 7.98484 0.057849 -0.017021 0.026079
10.23631 13.91630 13.68415 0.491594 0.226368 0.233800
8.75737 14.58662 8.86988 0.088974 0.053837 -0.332026
10.94056 4.83954 12.72127 -0.037814 -0.042156 -0.068798
12.36287 14.51738 12.59555 0.287845 0.093092 0.377862
10.22803 4.73323 9.08756 0.049277 -0.018209 0.038449
12.35856 4.83925 12.72181 0.049151 0.002552 0.023385
10.22148 14.74085 8.80025 -0.087953 0.132362 0.170245
8.81030 4.73644 9.08752 -0.045770 0.007626 -0.035437
10.94680 14.52419 12.58027 -0.202189 -0.071662 0.148194
12.33512 14.95831 10.09709 0.323734 0.513771 0.011095
10.23199 4.50000 11.53103 0.064071 -0.000286 0.032947
8.78836 14.97623 11.36765 0.408084 0.212501 0.604891
10.93713 4.46151 10.29516 -0.039825 0.006206 -0.042391
8.81431 4.49926 11.53072 -0.063223 -0.013012 -0.050619
10.92199 14.96621 10.09080 -0.113057 0.242672 0.094875
12.35524 4.46009 10.29544 0.044204 0.002085 0.052223
10.25641 14.99077 11.39822 -0.610640 0.242857 -0.143458
16.59176 9.51798 5.78552 0.054291 -0.076925 -0.007924
14.50344 9.73892 15.87954 -0.085789 0.207808 0.035999
13.08604 9.73201 15.89352 -0.276299 0.094497 0.027272
15.17653 9.51976 5.80350 -0.059226 0.030842 -0.007873
13.05665 10.74362 5.96514 -0.041909 -0.005631 -0.022531
15.20340 8.51546 15.75676 0.019980 -0.170844 -0.008922
16.62889 10.96958 15.67668 -0.081820 0.262304 -0.054141
14.47271 8.29222 5.94243 0.063620 -0.036740 -0.000711
16.62047 8.52052 15.74665 0.058587 -0.036419 -0.000141
14.47031 10.74735 5.96037 0.031605 -0.007727 -0.021970
13.05657 8.29094 5.94225 -0.077389 0.026507 -0.010425
15.21194 10.96518 15.69843 -0.068664 0.058429 -0.016230
16.59314 11.91142 6.34715 0.013098 -0.020267 -0.006978
14.49072 7.34733 15.35800 0.089787 -0.041801 -0.001321
13.09501 12.10063 15.29629 -0.344267 0.235318 -0.101235
15.18133 7.13047 6.36236 -0.032759 0.001395 -0.009473
13.07244 7.34565 15.35870 0.013021 -0.198176 -0.045242
15.17423 11.91859 6.36462 -0.008599 -0.025529 -0.022461
16.59837 7.13142 6.35758 0.040207 -0.028412 0.009853
14.50913 12.11937 15.26090 0.125004 -0.282894 0.134512
13.05355 12.97626 7.00415 0.063130 -0.119410 -0.105546
15.19460 6.30599 14.69172 -0.041700 -0.090787 -0.063637
16.61930 13.15552 14.53770 0.190126 -0.140850 0.075029
14.47611 6.10638 7.05688 0.053440 -0.031929 0.035089
16.61301 6.30491 14.68952 0.064697 0.021669 0.023475
14.47617 12.98319 6.99853 -0.119503 -0.048190 -0.027136
13.05843 6.10580 7.05681 -0.051744 0.014758 -0.011602
15.21575 13.13465 14.54740 -0.409954 0.188227 -0.162034
16.60880 13.85096 7.86969 -0.055616 0.011173 -0.002118
14.48516 5.45088 13.79678 0.048090 0.045255 0.051253
13.08609 13.95814 13.70216 -0.261965 0.197866 -0.179533
15.18500 5.28993 7.98510 -0.056071 0.024677 -0.031995
13.06677 5.45318 13.79650 -0.024982 -0.044116 -0.055956
15.19038 13.89258 7.84033 -0.056968 0.130282 0.192414
16.60361 5.29392 7.98502 0.058387 -0.015724 0.027695
14.50500 13.96333 13.63202 0.056695 -0.117017 0.297332
13.04033 14.72013 8.79748 -0.125319 0.041720 0.327031
15.19012 4.83596 12.72324 -0.032635 -0.027844 -0.053219
16.60855 14.62429 12.55436 0.020428 -0.042818 0.162612
14.47922 4.72899 9.08762 0.050921 -0.016094 0.039092
16.60863 4.83382 12.72264 0.038437 0.015335 0.045997
14.48464 14.61883 8.84935 0.023662 -0.132049 -0.175050
13.06097 4.72887 9.08788 -0.041231 0.007745 -0.036217
15.20586 14.57566 12.54961 -0.313185 0.281491 -0.280915
16.61805 14.93181 10.09630 0.002423 0.127680 0.055903
14.48194 4.49816 11.53207 0.063825 0.004811 0.040597
13.05129 14.99482 11.40735 -0.332425 0.049497 -0.248038
15.18787 4.45915 10.29591 -0.049868 0.009902 -0.036766
13.06374 4.49897 11.53238 -0.059133 -0.009961 -0.051653
15.18720 14.98012 10.06549 -0.286260 0.266704 0.119505
16.60598 4.46034 10.29518 0.054236 0.002234 0.062637
14.48960 14.97850 11.34722 0.327706 0.262228 0.370098
7.40972 17.92618 8.99059 0.349971 -0.507805 0.777210
9.59099 18.49934 9.45651 -0.101465 -0.902249 -0.129188
8.37572 17.11439 11.18865 -0.513454 0.453385 -0.357876
4.55691 15.80210 15.27678 0.094699 0.036626 0.355470
8.57310 17.01178 13.61709 -0.668423 -0.580322 0.766345
6.27883 17.61283 12.95372 -0.218994 0.034271 -0.077546
3.39211 16.86406 9.71580 0.392307 0.104440 0.190109
5.10635 18.69496 9.22226 -0.080568 -0.580393 -0.025914
4.20189 18.50477 11.44366 0.232982 0.007707 0.006271
5.70201 16.68008 10.66098 0.203454 0.294150 0.324679
3.93279 16.78981 13.36657 0.186041 0.360261 -0.765373
10.59364 17.01647 12.36924 -0.375245 -0.167478 -0.260114
11.68459 17.06034 10.06571 0.488009 -0.329350 0.202113
2.05286 17.16886 11.86965 0.304287 -0.074901 0.146573
8.14735 16.12716 7.43365 0.148575 0.078318 0.053760
5.67422 16.28365 8.04292 -0.037261 0.010019 0.360680
10.37074 16.71984 7.88694 0.229953 0.081918 0.234541
12.88119 16.69793 7.99477 0.125628 -0.288111 -0.413794
6.86545 16.35657 15.31031 -0.388155 -0.336784 -0.689838
12.98863 16.98612 12.26709 -0.148473 0.078567 -0.542607
9.85942 15.49355 15.28134 -0.386085 0.313908 -1.046829
11.88350 16.06144 14.30595 0.547121 -0.578408 -0.362808
7.97270 14.73600 16.44913 -0.109754 0.092231 -0.298687
14.21275 17.06709 10.18328 0.430143 0.195473 -0.435179
-----------------------------------------------------------------------------------
total drift: 0.075040 0.078913 0.088714
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2064.3674302816 eV
energy without entropy= -2064.3731839113 energy(sigma->0) = -2064.36934816
d Force = 0.4309482E+00[ 0.337E+00, 0.525E+00] d Energy = 0.4321967E+00-0.125E-02
d Force = 0.1285588E+03[ 0.129E+03, 0.128E+03] d Ewald = 0.1285613E+03-0.250E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.432197 1 .order -0.430948 -0.524794 -0.337102
(g-gl).g = 0.216E+01 g.g = 0.212E+01 gl.gl = 0.163E+01
g(Force) = 0.212E+01 g(Stress)= 0.000E+00 ortho =-0.483E-02
gamma = 1.32231
trial = 0.24853
opt step = 0.65255 (harmonic = 0.69489) maximal distance =0.10192462
next E = -2064.646803 (d E = -0.71157)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) :-0.1013535E+00 (-0.2145543E+02)
number of electron 1023.9999565 magnetization
augmentation part 87.8826456 magnetization
free energy = -0.206446877950E+04 energy without entropy= -0.206447581635E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.8580939E+00 (-0.4099295E+00)
number of electron 1023.9999562 magnetization
augmentation part 87.9496123 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1832
0.1832
free energy = -0.206532687345E+04 energy without entropy= -0.206530853532E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) : 0.5829966E+00 (-0.2522525E+00)
number of electron 1023.9999565 magnetization
augmentation part 87.8591675 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3505
0.5580 0.1430
free energy = -0.206474387684E+04 energy without entropy= -0.206475853204E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.3398682E-01 (-0.7037340E-01)
number of electron 1023.9999565 magnetization
augmentation part 87.8618404 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5241
1.2645 0.1831 0.1246
free energy = -0.206477786366E+04 energy without entropy= -0.206477343276E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.5821723E-01 (-0.4145814E-01)
number of electron 1023.9999563 magnetization
augmentation part 87.9388428 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5406
1.5831 0.2978 0.1638 0.1179
free energy = -0.206471964643E+04 energy without entropy= -0.206473787765E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.4286618E-01 (-0.2499755E-01)
number of electron 1023.9999564 magnetization
augmentation part 87.9197757 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6537
2.0017 0.8003 0.2022 0.1496 0.1146
free energy = -0.206467678025E+04 energy without entropy= -0.206469648018E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.5938827E-01 (-0.3559601E-01)
number of electron 1023.9999565 magnetization
augmentation part 87.8284994 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6330
2.1964 0.9892 0.2202 0.1580 0.1233 0.1110
free energy = -0.206473616852E+04 energy without entropy= -0.206474033743E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) : 0.7152838E-01 (-0.2995275E-01)
number of electron 1023.9999564 magnetization
augmentation part 87.8762372 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5858
2.2610 1.0121 0.2585 0.1946 0.1488 0.1184 0.1070
free energy = -0.206466464014E+04 energy without entropy= -0.206468207098E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.1302145E-01 (-0.3757671E-02)
number of electron 1023.9999564 magnetization
augmentation part 87.8729497 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5910
2.2996 1.0148 0.6426 0.2282 0.1722 0.1504 0.1168 0.1037
free energy = -0.206465161869E+04 energy without entropy= -0.206466500544E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.8986581E-03 (-0.1095630E-02)
number of electron 1023.9999564 magnetization
augmentation part 87.9170843 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6053
2.3392 1.0836 1.0836 0.2350 0.1933 0.1537 0.1405 0.1161 0.1032
free energy = -0.206465251734E+04 energy without entropy= -0.206466936370E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.1405438E-02 (-0.8171923E-03)
number of electron 1023.9999564 magnetization
augmentation part 87.9242488 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5979
2.3907 1.2754 1.1184 0.2935 0.2343 0.1770 0.1505 0.1029 0.1151 0.1215
free energy = -0.206465111191E+04 energy without entropy= -0.206466703595E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.8551530E-03 (-0.2703331E-03)
number of electron 1023.9999564 magnetization
augmentation part 87.9100409 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6048
2.4262 1.3922 1.1535 0.5722 0.2467 0.2052 0.1712 0.1484 0.1026 0.1204
0.1142
free energy = -0.206465025675E+04 energy without entropy= -0.206466543657E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.1056424E-03 (-0.1161305E-03)
number of electron 1023.9999564 magnetization
augmentation part 87.8875979 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6074
2.4562 1.4687 1.2342 0.7931 0.2724 0.2255 0.1944 0.1599 0.1492 0.1026
0.1191 0.1137
free energy = -0.206465015111E+04 energy without entropy= -0.206466438286E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.9937269E-04 (-0.6059951E-04)
number of electron 1023.9999564 magnetization
augmentation part 87.8849945 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6055
2.4582 1.5769 1.2647 0.9134 0.3826 0.2520 0.2158 0.1748 0.1511 0.1477
0.1025 0.1189 0.1135
free energy = -0.206465005174E+04 energy without entropy= -0.206466491564E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) : 0.7376465E-04 (-0.2576103E-04)
number of electron 1023.9999564 magnetization
augmentation part 87.8943716 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5986
2.4656 1.7203 1.2182 0.9577 0.4781 0.2974 0.2312 0.2067 0.1759 0.1506
0.1445 0.1026 0.1189 0.1135
free energy = -0.206464997797E+04 energy without entropy= -0.206466451486E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) : 0.8096911E-05 (-0.1094172E-04)
number of electron 1023.9999564 magnetization
augmentation part 87.8988777 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6368
2.5337 2.0869 1.0777 1.0777 0.9185 0.4017 0.2515 0.2193 0.1891 0.1026
0.1135 0.1189 0.1685 0.1433 0.1497
free energy = -0.206464996988E+04 energy without entropy= -0.206466505099E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.3116310E-04 (-0.4829456E-05)
number of electron 1023.9999564 magnetization
augmentation part 87.8964678 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6260
2.5656 2.1593 1.1402 1.1402 0.9213 0.4131 0.2611 0.2231 0.2156 0.1026
0.1135 0.1189 0.1809 0.1688 0.1496 0.1429
free energy = -0.206465000104E+04 energy without entropy= -0.206466474506E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.1756693E-05 (-0.1953208E-05)
number of electron 1023.9999564 magnetization
augmentation part 87.8964678 magnetization
free energy = -0.206465000280E+04 energy without entropy= -0.206466484121E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
1 -57.8545 2 -57.8440 3 -57.8342 4 -57.8459 5 -57.8609
6 -57.8346 7 -57.8734 8 -57.8620 9 -57.8511 10 -57.8616
11 -57.8477 12 -57.8622 13 -57.8600 14 -57.8388 15 -57.8533
16 -57.8601 17 -57.8458 18 -57.8302 19 -57.8591 20 -57.8713
21 -57.8786 22 -57.8356 23 -57.9770 24 -57.8484 25 -57.8443
26 -57.8525 27 -57.8482 28 -57.9209 29 -57.9600 30 -57.8436
31 -57.9081 32 -57.8450 33 -57.8428 34 -57.8745 35 -57.8549
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46 -57.8535 47 -58.1217 48 -57.8429 49 -57.8432 50 -58.2269
51 -57.8458 52 -58.2947 53 -57.8432 54 -57.8661 55 -57.8520
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61 -57.8766 62 -57.8688 63 -57.8498 64 -57.9476 65 -57.9103
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131 -57.8456 132 -58.1831 133 -58.1389 134 -57.8580 135 -58.6649
136 -57.8557 137 -57.8563 138 -58.0490 139 -57.8627 140 -58.6718
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161 -57.8635 162 -57.8602 163 -57.8367 164 -57.8625 165 -57.8409
166 -57.8847 167 -57.8539 168 -57.8710 169 -57.8876 170 -57.8705
171 -57.9217 172 -57.8597 173 -57.8771 174 -57.8936 175 -57.8619
176 -57.8747 177 -57.9242 178 -57.8454 179 -57.8427 180 -57.8513
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186 -57.8521 187 -58.3059 188 -57.8520 189 -57.8557 190 -57.9912
191 -57.8611 192 -57.9736 193 -58.3064 194 -57.8581 195 -57.9491
196 -57.8633 197 -57.8555 198 -58.3544 199 -57.8637 200 -58.0109
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206 -58.3539 207 -57.8488 208 -58.4960 209 -70.8222 210 -70.4953
211 -70.6062 212 -70.4219 213 -70.8043 214 -70.2322 215 -70.5109
216 -70.4167 217 -70.6342 218 -71.0443 219 -70.9926 220 -70.6439
221 -70.9148 222 -70.2861 223 -70.4243 224 -70.2218 225 -70.6446
226 -70.1473 227 -70.7089 228 -70.5176 229 -70.7004 230 -70.3370
231 -70.4470 232 -70.1467
E-fermi : -2.2779 XC(G=0): -2.7120 alpha+bet : -2.4308
Fermi energy: -2.2778987980
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -22.0054 2.00000
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-----------------------------------------------------------------------------------------------
-.120E+01 -.110E+03 -.102E+02 -.443E-11 0.111E-10 -.796E-12 0.126E+01 0.110E+03 0.102E+02 0.175E-01 0.472E-01 0.507E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84572 9.51029 5.72722 -0.023792 0.017693 0.007492
1.74024 9.75442 15.83212 0.263980 0.007555 0.029141
0.33065 9.74294 15.84676 -0.231857 0.461022 0.000975
2.42318 9.51291 5.74095 0.073674 -0.079277 -0.006406
0.29569 10.74530 5.91915 -0.011062 0.018299 -0.003149
2.44403 8.52488 15.72436 0.251820 0.185902 0.056656
3.86026 10.98612 15.66553 0.038515 -0.299309 0.032799
1.72087 8.28630 5.90687 -0.008244 -0.000788 -0.003326
3.86525 8.52711 15.71972 -0.082716 0.111113 0.035353
1.71409 10.73863 5.89185 -0.035330 0.059658 0.001128
0.30065 8.29009 5.92033 0.039040 -0.077964 0.010965
2.44319 10.98303 15.65952 -0.008768 0.014051 0.018310
3.83914 11.89472 6.28086 -0.104648 -0.089735 -0.091443
1.74276 7.35694 15.34240 -0.185031 -0.324099 -0.116630
0.32782 12.13272 15.22546 -0.072807 -0.303136 0.132979
2.43039 7.13075 6.34447 0.029945 -0.002856 -0.001248
0.32289 7.35035 15.34780 0.058330 0.001628 0.017619
2.41998 11.89932 6.30359 -0.042313 -0.049002 -0.031872
3.85066 7.13146 6.34222 -0.019971 0.031480 -0.020082
1.74378 12.14543 15.22873 0.017920 0.027863 -0.061587
0.30162 12.95385 7.00466 -0.003299 -0.100447 -0.061993
2.44465 6.30638 14.68316 0.039743 0.057987 0.053404
3.86025 13.22489 14.65155 -0.085732 0.138343 0.049251
1.72767 6.11295 7.05298 -0.055144 0.006886 -0.001037
3.86492 6.31136 14.68147 -0.149973 -0.245573 -0.155269
1.71897 12.93109 6.99132 -0.147464 -0.060188 -0.044965
0.30783 6.11058 7.05445 0.055169 -0.023722 0.027976
2.44492 13.21131 14.58592 -0.123938 -0.140348 0.065500
3.83494 13.75721 7.84352 0.143125 0.202351 0.325200
1.73768 5.44800 13.79740 -0.087719 -0.038348 -0.060326
0.32185 14.02415 13.64018 -0.086796 -0.276085 0.193226
2.43473 5.30103 7.98446 0.014475 -0.019718 0.031935
0.31637 5.44694 13.79615 0.071433 0.075375 0.088190
2.42492 13.77638 7.87722 0.071357 -0.000737 0.008166
3.85410 5.30360 7.98538 -0.010699 0.015722 -0.025921
1.73051 14.07307 13.68475 0.073523 0.061268 -0.116909
0.31734 14.50898 8.92357 0.054456 0.006517 -0.104473
2.44032 4.83139 12.72166 0.071672 0.015946 0.056722
3.89514 14.80011 12.67633 -0.162579 0.309499 -0.219967
1.73106 4.73730 9.08837 -0.053076 0.014320 -0.059078
3.86057 4.83232 12.72310 -0.081685 -0.065979 -0.126526
1.72831 14.45251 8.92643 0.123447 0.060117 0.112390
0.31139 4.73388 9.08766 0.056899 -0.012123 0.023705
2.43519 14.76575 12.63934 -0.072039 0.009366 0.022663
3.86484 14.77654 10.12655 0.103621 0.192313 -0.210052
1.73328 4.49704 11.53243 -0.015136 -0.016270 -0.062363
0.30428 15.01378 11.35503 0.153053 -0.006113 0.191110
2.43724 4.46340 10.29380 0.072644 -0.002363 0.074100
0.31357 4.49643 11.53122 0.009033 0.008957 0.067149
2.44553 14.88582 10.09640 -0.288921 -0.046043 0.030943
3.85712 4.46409 10.29475 -0.073738 0.007689 -0.041651
1.74467 15.08429 11.38320 0.080368 -0.153155 -0.014763
8.10544 9.52054 5.75821 -0.063257 -0.015881 -0.007067
5.98611 9.75738 15.83482 0.071298 -0.090535 0.010259
4.56828 9.75577 15.83024 -0.170806 0.108318 -0.023608
6.68323 9.51775 5.73652 0.009491 -0.099147 0.012555
4.55222 10.74109 5.85362 -0.011052 -0.122282 -0.041767
6.69305 8.52394 15.73017 0.041925 0.008992 -0.002189
8.10964 10.97252 15.70915 0.201782 -0.148419 0.091047
5.97728 8.28973 5.89745 -0.010084 0.045994 -0.010716
8.11198 8.51566 15.74138 -0.056546 0.155273 0.028200
5.97451 10.74633 5.85417 -0.032729 -0.013996 -0.021528
4.55491 8.28634 5.89175 0.010373 -0.040059 0.007370
6.68910 10.97582 15.68499 -0.067598 0.122235 -0.024811
8.10446 11.92468 6.28070 0.081183 0.046165 0.027450
5.98870 7.35780 15.33398 -0.061395 -0.186436 -0.061061
4.55821 12.15081 15.26688 0.171366 0.123593 -0.068339
6.68285 7.13594 6.34740 0.037409 -0.028541 0.011152
4.56859 7.35458 15.32967 0.180369 0.120493 0.116483
6.67729 11.91811 6.25605 -0.081739 0.049728 -0.001047
8.10209 7.13512 6.35321 -0.037573 0.049556 -0.029688
5.98398 12.15402 15.28194 -0.063668 -0.220960 0.245012
4.54126 12.92389 6.94332 -0.027359 0.069211 0.016303
6.69414 6.30626 14.67783 0.008240 0.184859 0.182980
8.12735 13.29840 14.79111 0.069432 -0.384567 0.041601
5.97763 6.11799 7.05345 -0.046386 0.029583 -0.018278
8.11161 6.30946 14.68255 0.012225 -0.170405 -0.099903
5.96004 12.95290 6.90386 0.088268 0.022421 0.068697
4.55770 6.11749 7.05142 0.040650 -0.022614 0.028687
6.69472 13.23429 14.71819 0.143809 0.495942 0.189695
8.09115 13.91235 7.74622 0.010152 0.046128 -0.069940
5.98780 5.45086 13.79372 -0.150224 -0.140113 -0.160060
4.57894 14.21821 13.86872 0.211180 -0.026444 0.143473
6.68335 5.30406 7.98453 0.024997 -0.029743 0.044525
4.56705 5.44754 13.79219 0.121729 0.066127 0.090536
6.65944 13.85066 7.76292 0.141650 -0.009083 -0.006272
8.10274 5.30036 7.98610 -0.029437 0.024410 -0.038823
6.03176 14.17968 13.84924 -0.292958 -0.550039 0.058587
4.55296 14.42349 8.88994 0.015383 0.204167 -0.059960
6.69088 4.83397 12.71968 0.034333 0.003447 0.043464
8.13897 14.79955 12.70380 -0.347242 -0.304525 -0.244979
5.97963 4.74059 9.08821 -0.042909 0.016004 -0.061058
8.11012 4.83685 12.72110 -0.046950 -0.074503 -0.119363
5.99162 14.38843 8.92403 -0.344610 0.019445 -0.414972
4.56055 4.74114 9.08701 0.044591 -0.013444 0.024242
6.72247 14.57015 12.67066 -0.014354 0.079234 -0.348668
8.10241 14.65372 10.14517 0.055944 0.368418 0.206017
5.98313 4.49764 11.53113 -0.021058 -0.015988 -0.061436
4.59477 14.80212 11.38605 0.393072 0.005577 0.108333
6.68640 4.46467 10.29296 0.071269 -0.002916 0.060273
4.56390 4.49606 11.52962 0.024563 0.009137 0.081715
6.70548 14.53055 10.16886 0.033013 0.133289 0.198755
8.10639 4.46371 10.29491 -0.071557 0.006787 -0.045764
6.01368 14.61667 11.41640 -0.078671 0.023807 0.461198
12.35224 9.51711 5.80694 -0.095509 -0.008943 -0.003783
10.23959 9.72570 15.90181 0.028647 0.177772 0.003208
8.82021 9.74245 15.87250 -0.109301 -0.038365 0.021859
10.93325 9.51898 5.79589 0.106160 -0.078997 -0.008734
8.81174 10.74950 5.90350 0.004223 -0.072465 -0.056572
10.94618 8.49934 15.77103 0.263927 0.014626 0.049694
12.37954 10.94964 15.74483 -0.142356 0.012292 0.015111
10.22863 8.29173 5.92994 -0.057893 0.017525 -0.013485
12.37299 8.50166 15.77033 -0.284798 0.051141 0.059342
10.22864 10.74420 5.93576 -0.009125 0.060228 0.007301
8.80848 8.29584 5.92017 0.021707 -0.105123 0.021669
10.95652 10.94475 15.74975 0.002877 -0.138178 0.083178
12.35118 11.90720 6.37656 0.028588 0.019833 -0.030479
10.23899 7.34257 15.35128 -0.076281 -0.082002 0.025701
8.83189 12.13482 15.35553 -0.100280 0.304320 -0.144403
10.93235 7.13187 6.35959 0.077735 -0.056255 0.013518
8.81788 7.34881 15.34584 0.085081 -0.087427 0.007565
10.93324 11.90473 6.36675 0.048390 0.062183 -0.008609
12.35141 7.12819 6.36244 -0.085487 0.016213 -0.021051
10.24526 12.09345 15.32313 -0.133490 -0.183559 0.109521
8.80893 12.97837 6.91427 -0.054586 0.224871 0.216099
10.94475 6.30227 14.68336 -0.010105 0.165172 0.194987
12.36940 13.10406 14.61621 0.095627 -0.129935 0.021098
10.22730 6.11009 7.05677 -0.073489 0.022232 -0.015080
12.36254 6.30777 14.69074 0.028068 -0.316467 -0.196830
10.22473 12.96891 6.98472 0.010815 0.046721 -0.028793
8.80698 6.11585 7.05530 0.068386 -0.036250 0.038016
10.96011 13.08665 14.61877 0.067976 0.230358 -0.313029
12.33424 13.90247 7.80303 -0.162806 0.127142 0.198955
10.23698 5.45418 13.79352 -0.104840 -0.158888 -0.164952
8.84248 14.09420 13.78565 0.305225 0.162849 -0.125436
10.93316 5.29295 7.98413 0.032958 -0.025187 0.033381
8.81697 5.45076 13.79006 0.063700 0.098594 0.147599
10.92650 13.90056 7.80708 -0.105382 0.088970 0.039525
12.35310 5.28924 7.98541 -0.033754 0.008232 -0.018851
10.24289 13.92193 13.68302 -0.070745 -0.024026 0.630745
8.75354 14.59264 8.86994 0.242285 0.048560 -0.518819
10.93992 4.83874 12.72007 0.061159 -0.013809 0.017553
12.36596 14.52464 12.61046 -0.402784 0.212941 0.016178
10.22904 4.73276 9.08858 -0.049411 0.010748 -0.054920
12.35950 4.83966 12.72307 -0.040408 -0.065262 -0.118005
10.21745 14.74784 8.79722 0.032151 0.098127 0.204860
8.80954 4.73651 9.08696 0.055001 -0.018374 0.025761
10.93777 14.53438 12.58930 0.355410 0.174482 -0.393510
12.33291 14.98742 10.09965 0.219953 0.174007 -0.015862
10.23277 4.49991 11.53180 -0.016241 -0.020934 -0.066542
8.79175 14.98982 11.37324 0.083468 0.050444 0.433160
10.93626 4.46138 10.29415 0.064354 -0.003102 0.051939
8.81382 4.49884 11.52946 0.019156 -0.001190 0.053139
10.91615 14.97304 10.09069 -0.007145 0.334737 0.024166
12.35644 4.45996 10.29625 -0.063028 0.007415 -0.030525
10.25267 15.01508 11.39571 -0.391333 0.033532 0.257336
16.59292 9.51625 5.78530 -0.044097 0.021046 -0.013442
14.50535 9.73786 15.88131 -0.162958 0.007208 0.022989
13.08271 9.73049 15.89634 0.183203 -0.152497 0.044737
15.17592 9.51923 5.80299 0.021996 -0.020659 -0.009606
13.05585 10.74191 5.96410 0.040371 0.061020 -0.013356
15.20739 8.50690 15.75567 -0.230109 0.405341 0.108173
16.62833 10.97066 15.67720 0.095372 0.050687 -0.018594
14.47357 8.29075 5.94246 -0.030489 0.025209 -0.019188
16.62069 8.52097 15.74670 0.135712 -0.386760 -0.052289
14.47061 10.74586 5.95905 -0.005496 0.026612 -0.017408
13.05560 8.29072 5.94207 0.040646 -0.030571 -0.002270
15.21049 10.96634 15.69956 0.124671 -0.129726 0.029769
16.59265 11.91005 6.34612 0.064350 0.039864 0.026352
14.49137 7.34894 15.35886 0.136939 -0.426083 -0.161801
13.08761 12.10011 15.30006 0.233567 0.002407 0.011758
15.18063 7.13026 6.36228 0.066375 -0.034312 0.002234
13.07456 7.33791 15.35597 -0.035337 0.254993 0.180053
15.17496 11.91773 6.36318 -0.064548 -0.050783 -0.027529
16.59916 7.13073 6.35789 -0.038908 0.011601 -0.017023
14.51207 12.11568 15.26507 -0.421924 0.041829 -0.016303
13.05364 12.97691 7.00004 0.093062 -0.164027 -0.107205
15.19483 6.30415 14.69038 -0.017945 0.054276 0.058097
16.61826 13.15028 14.54095 0.186955 0.272560 -0.294737
14.47735 6.10597 7.05734 -0.061952 -0.009148 0.009418
16.61337 6.30611 14.69034 0.035545 -0.117432 -0.081203
14.47517 12.98124 6.99625 -0.067237 0.058494 0.064159
13.05737 6.10607 7.05658 0.073067 -0.034528 0.027614
15.20992 13.13703 14.54474 0.000678 -0.156769 0.160261
16.60842 13.85021 7.86879 -0.161614 0.070812 0.052893
14.48611 5.45160 13.79792 -0.024737 -0.056726 -0.080419
13.07749 13.96329 13.71034 0.201904 0.059660 0.050797
15.18454 5.29028 7.98460 0.021514 -0.016088 0.027066
13.06618 5.45167 13.79491 0.065644 0.044488 0.070339
15.18824 13.89352 7.84303 0.062262 -0.095190 -0.045313
16.60441 5.29360 7.98571 -0.017985 0.015024 -0.025137
14.50572 13.96319 13.63967 -0.309585 0.205476 -0.110701
13.03656 14.71711 8.79962 0.071891 0.019705 0.295567
15.18959 4.83547 12.72243 0.042296 0.015262 0.054336
16.60603 14.62214 12.55715 0.004126 0.143495 -0.204063
14.48030 4.72866 9.08877 -0.052399 0.011009 -0.052411
16.60947 4.83438 12.72422 -0.041352 -0.047978 -0.091832
14.48550 14.61734 8.84646 -0.343805 -0.019389 0.027273
13.06023 4.72895 9.08750 0.059047 -0.015138 0.019040
15.19953 14.58385 12.54770 -0.049099 0.123733 0.158834
16.61807 14.93993 10.09408 -0.209876 0.142097 0.069955
14.48264 4.49837 11.53314 -0.007035 -0.015888 -0.064695
13.03640 15.02674 11.42121 0.410510 -0.251627 -0.375128
15.18694 4.45924 10.29492 0.058262 -0.000187 0.071718
13.06332 4.49870 11.53128 0.012948 0.005845 0.060390
15.17784 14.99805 10.06322 0.045650 0.322882 0.206485
16.60729 4.46026 10.29619 -0.057380 0.008833 -0.027629
14.49251 15.00778 11.35620 -0.314249 0.191171 0.184629
7.42538 17.93716 8.97918 -0.097599 -0.752573 0.590999
9.56777 18.46820 9.43450 0.263930 -0.632947 -0.011870
8.38578 17.11416 11.17156 -0.817140 0.415893 0.044397
4.49003 15.79520 15.28946 0.150630 0.102554 0.281002
8.54189 17.01978 13.67196 -0.575766 -0.660622 0.254391
6.28198 17.65510 12.99423 -0.298010 -0.064448 -0.199658
3.37563 16.87016 9.71049 0.606646 0.084137 0.310828
5.08313 18.69312 9.20017 0.084411 -0.784659 0.037712
4.22340 18.49310 11.43931 0.129865 0.336798 -0.017541
5.70713 16.68218 10.68489 0.207028 0.256412 0.104603
3.94933 16.80427 13.34964 0.238496 0.097718 -0.536328
10.57731 17.01716 12.39063 -0.030969 -0.312268 -0.333264
11.74414 17.03983 10.05201 0.432810 -0.035528 0.154563
2.06348 17.15833 11.87437 0.178346 0.010675 0.112341
8.15724 16.11140 7.40879 0.077620 0.258660 0.285130
5.65629 16.27933 8.02762 0.139580 0.060818 0.620961
10.38224 16.73451 7.88893 0.280565 -0.175794 0.067045
12.91091 16.66338 7.96140 -0.015588 -0.150340 -0.431374
6.79414 16.35167 15.37342 -0.049877 -0.484163 -0.951868
13.00102 16.98140 12.22715 -0.266627 0.294011 -0.182072
9.85993 15.49684 15.20723 -0.833784 0.355153 -0.460294
11.93212 16.02112 14.30419 0.807610 -0.267826 -0.800179
7.97478 14.70533 16.42883 -0.146352 0.437787 -0.161304
14.27210 17.07869 10.14786 0.100972 0.124653 -0.299098
-----------------------------------------------------------------------------------
total drift: 0.076073 0.093361 0.088426
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2064.6500027965 eV
energy without entropy= -2064.6648412076 energy(sigma->0) = -2064.65494893
d Force = 0.2782894E+00[ 0.856E-02, 0.548E+00] d Energy = 0.2825725E+00-0.428E-02
d Force = 0.2101125E+03[ 0.211E+03, 0.209E+03] d Ewald = 0.2101239E+03-0.114E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) :-0.2266197E+00 (-0.3719550E+01)
number of electron 1023.9999567 magnetization
augmentation part 87.9034071 magnetization
free energy = -0.206487662076E+04 energy without entropy= -0.206489516458E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.1796056E+00 (-0.8425135E-01)
number of electron 1023.9999565 magnetization
augmentation part 87.8947004 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1801
0.1801
free energy = -0.206505622640E+04 energy without entropy= -0.206506616463E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.1297200E+00 (-0.4339195E-01)
number of electron 1023.9999567 magnetization
augmentation part 87.8535578 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3545
0.5718 0.1372
free energy = -0.206492650645E+04 energy without entropy= -0.206494726024E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.1204268E-01 (-0.1770513E-01)
number of electron 1023.9999567 magnetization
augmentation part 87.8884981 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5499
1.3569 0.1788 0.1140
free energy = -0.206493854913E+04 energy without entropy= -0.206495795377E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.2001158E-01 (-0.1108995E-01)
number of electron 1023.9999567 magnetization
augmentation part 87.9077690 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5533
1.6406 0.3000 0.1621 0.1107
free energy = -0.206491853755E+04 energy without entropy= -0.206493547471E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.4866312E-02 (-0.8492662E-02)
number of electron 1023.9999566 magnetization
augmentation part 87.9118096 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6170
1.9688 0.6801 0.1876 0.1406 0.1081
free energy = -0.206491367124E+04 energy without entropy= -0.206494057104E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.2681403E-02 (-0.7004263E-02)
number of electron 1023.9999568 magnetization
augmentation part 87.8546038 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6264
2.1840 0.9477 0.2308 0.1669 0.1060 0.1231
free energy = -0.206491635264E+04 energy without entropy= -0.206493140868E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.8734742E-02 (-0.2827744E-02)
number of electron 1023.9999567 magnetization
augmentation part 87.8664732 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5824
2.2328 0.9714 0.2872 0.2028 0.1567 0.1056 0.1204
free energy = -0.206490761790E+04 energy without entropy= -0.206492784189E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.1606384E-02 (-0.4589467E-03)
number of electron 1023.9999567 magnetization
augmentation part 87.8737694 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5819
2.2690 0.9164 0.6815 0.2372 0.1725 0.1539 0.1055 0.1195
free energy = -0.206490601151E+04 energy without entropy= -0.206492564009E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.1247782E-03 (-0.1939615E-03)
number of electron 1023.9999567 magnetization
augmentation part 87.8954328 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5954
2.3191 1.0364 1.0364 0.2517 0.1965 0.1616 0.1053 0.1331 0.1183
free energy = -0.206490613629E+04 energy without entropy= -0.206492750198E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.2504137E-03 (-0.1426707E-03)
number of electron 1023.9999567 magnetization
augmentation part 87.9003827 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5916
2.3723 1.1515 1.1515 0.3221 0.2415 0.1784 0.1561 0.1054 0.1223 0.1151
free energy = -0.206490588588E+04 energy without entropy= -0.206492690304E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1352
total energy-change (2. order) : 0.1256580E-03 (-0.5464894E-04)
number of electron 1023.9999567 magnetization
augmentation part 87.8907723 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5895
2.4195 1.2200 1.2200 0.4934 0.2577 0.2053 0.1749 0.1530 0.1053 0.1215
0.1135
free energy = -0.206490576022E+04 energy without entropy= -0.206492599316E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) : 0.5526218E-04 (-0.1508241E-04)
number of electron 1023.9999567 magnetization
augmentation part 87.8820579 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6059
2.4531 1.2964 1.2964 0.7806 0.3381 0.2475 0.1989 0.1679 0.1524 0.1053
0.1213 0.1132
free energy = -0.206490570496E+04 energy without entropy= -0.206492597402E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.2147480E-04 (-0.7493650E-05)
number of electron 1023.9999567 magnetization
augmentation part 87.8820590 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6134
2.4729 1.4234 1.4234 0.9473 0.3994 0.2585 0.2113 0.1831 0.1636 0.1517
0.1053 0.1212 0.1131
free energy = -0.206490572643E+04 energy without entropy= -0.206492610014E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.7711933E-05 (-0.4595703E-05)
number of electron 1023.9999567 magnetization
augmentation part 87.8820590 magnetization
free energy = -0.206490571872E+04 energy without entropy= -0.206492593758E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
1 -57.8530 2 -57.8354 3 -57.8299 4 -57.8455 5 -57.8576
6 -57.8303 7 -57.8624 8 -57.8614 9 -57.8451 10 -57.8590
11 -57.8481 12 -57.8515 13 -57.8628 14 -57.8381 15 -57.8516
16 -57.8589 17 -57.8439 18 -57.8306 19 -57.8587 20 -57.8673
21 -57.8765 22 -57.8336 23 -57.9764 24 -57.8470 25 -57.8448
26 -57.8541 27 -57.8470 28 -57.9183 29 -57.9572 30 -57.8400
31 -57.9044 32 -57.8448 33 -57.8404 34 -57.8740 35 -57.8546
36 -57.8677 37 -57.9833 38 -57.8502 39 -58.2994 40 -57.8552
41 -57.8499 42 -58.0576 43 -57.8565 44 -58.4290 45 -58.5078
46 -57.8519 47 -58.1219 48 -57.8415 49 -57.8424 50 -58.2330
51 -57.8440 52 -58.2989 53 -57.8447 54 -57.8602 55 -57.8430
56 -57.8380 57 -57.8637 58 -57.8593 59 -57.9991 60 -57.8607
61 -57.8760 62 -57.8693 63 -57.8497 64 -57.9400 65 -57.9120
66 -57.8571 67 -57.8948 68 -57.8516 69 -57.8526 70 -57.8875
71 -57.8524 72 -57.9682 73 -57.8403 74 -57.8428 75 -58.3460
76 -57.8462 77 -57.8535 78 -57.9270 79 -57.8405 80 -58.2759
81 -58.2196 82 -57.8501 83 -58.2387 84 -57.8475 85 -57.8428
86 -58.2489 87 -57.8575 88 -58.3394 89 -58.2712 90 -57.8571
91 -58.4108 92 -57.8550 93 -57.8593 94 -58.3615 95 -57.8523
96 -58.0992 97 -58.3226 98 -57.8532 99 -58.5463 100 -57.8470
101 -57.8418 102 -58.3472 103 -57.8513 104 -58.4235 105 -57.8382
106 -57.9250 107 -57.8975 108 -57.8395 109 -57.8572 110 -57.8898
111 -57.9151 112 -57.8572 113 -57.8806 114 -57.8573 115 -57.8484
116 -57.9376 117 -57.8918 118 -57.8885 119 -58.0854 120 -57.8564
121 -57.8771 122 -57.8755 123 -57.8568 124 -57.9971 125 -57.8997
126 -57.8579 127 -58.0746 128 -57.8479 129 -57.8681 130 -57.8672
131 -57.8451 132 -58.1637 133 -58.1390 134 -57.8550 135 -58.6503
136 -57.8550 137 -57.8544 138 -58.0496 139 -57.8617 140 -58.6622
141 -58.3149 142 -57.8622 143 -58.7265 144 -57.8600 145 -57.8655
146 -58.3477 147 -57.8594 148 -58.8438 149 -58.5801 150 -57.8564
151 -58.4135 152 -57.8528 153 -57.8508 154 -58.5429 155 -57.8528
156 -58.6143 157 -57.8512 158 -57.8710 159 -57.8783 160 -57.8515
161 -57.8618 162 -57.8542 163 -57.8350 164 -57.8611 165 -57.8363
166 -57.8813 167 -57.8531 168 -57.8737 169 -57.8839 170 -57.8635
171 -57.9148 172 -57.8587 173 -57.8720 174 -57.8900 175 -57.8605
176 -57.8686 177 -57.9222 178 -57.8435 179 -57.8412 180 -57.8501
181 -57.8486 182 -57.9422 183 -57.8523 184 -57.8686 185 -57.9439
186 -57.8512 187 -58.2934 188 -57.8516 189 -57.8536 190 -57.9896
191 -57.8601 192 -57.9667 193 -58.2984 194 -57.8568 195 -57.9449
196 -57.8623 197 -57.8543 198 -58.3527 199 -57.8623 200 -58.0066
201 -58.1035 202 -57.8587 203 -58.5426 204 -57.8491 205 -57.8510
206 -58.3429 207 -57.8475 208 -58.4860 209 -70.8287 210 -70.5175
211 -70.5972 212 -70.3978 213 -70.8009 214 -70.2315 215 -70.5240
216 -70.4343 217 -70.6404 218 -71.0623 219 -70.9905 220 -70.6010
221 -70.9091 222 -70.2866 223 -70.4166 224 -70.2238 225 -70.6517
226 -70.1360 227 -70.7264 228 -70.5296 229 -70.6985 230 -70.3080
231 -70.4380 232 -70.1373
E-fermi : -2.2783 XC(G=0): -2.7112 alpha+bet : -2.4308
Fermi energy: -2.2783498854
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2566 2.00000
2 -22.0006 2.00000
3 -21.9769 2.00000
4 -21.8814 2.00000
5 -21.7537 2.00000
6 -21.6730 2.00000
7 -21.6487 2.00000
8 -21.6052 2.00000
9 -21.5930 2.00000
10 -21.5840 2.00000
11 -21.5658 2.00000
12 -21.3088 2.00000
13 -21.3038 2.00000
14 -21.2881 2.00000
15 -21.2714 2.00000
16 -21.1294 2.00000
17 -21.1232 2.00000
18 -20.8023 2.00000
19 -20.7808 2.00000
20 -20.7666 2.00000
21 -20.7423 2.00000
22 -20.6822 2.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 515.47584 515.47584 515.47584
Ewald 290942.15848-88818.85735 59156.82218 -593.48246 1875.77970 -640.85396
Hartree290027.74101-70923.54851 78730.72013 -520.85194 1786.61419 -536.74764
E(xc) -3998.04781 -4043.85108 -4056.19108 -0.67485 1.60617 -0.37764
Local ************147170.90654************ 1107.05007 -3653.24059 1178.44650
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total 58.0190909 -19.8102870 -37.0898422 1.6457405 -0.7408717 -5.1839129
in kB 8.2849262 -2.8288407 -5.2963016 0.2350061 -0.1057939 -0.7402449
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 11220.00
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.955E+00 -.112E+03 -.987E+01 -.205E-11 0.455E-11 0.739E-12 0.111E+01 0.112E+03 0.104E+02 -.733E-01 0.908E-01 -.439E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84557 9.51039 5.72733 -0.012881 -0.056757 -0.002190
1.74420 9.75399 15.83264 -0.073690 0.098415 0.027095
0.32737 9.74773 15.84701 0.096963 0.010582 0.000271
2.42412 9.51179 5.74082 0.002217 -0.011137 -0.004418
0.29549 10.74547 5.91895 0.004679 -0.009094 -0.009501
2.44665 8.52649 15.72501 0.037586 -0.075446 -0.003822
3.86028 10.98060 15.66664 0.061415 0.132233 -0.075860
1.72088 8.28618 5.90681 0.018658 -0.018772 0.000183
3.86435 8.52827 15.72055 0.010117 -0.006186 0.016447
1.71394 10.73908 5.89172 -0.037865 -0.027263 -0.019660
0.30112 8.28898 5.92043 -0.004025 -0.017912 0.000017
2.44353 10.98310 15.66038 0.055843 -0.006910 0.016868
3.83760 11.89274 6.27919 -0.018876 0.028662 -0.014276
1.74014 7.35233 15.34069 0.073460 0.004895 0.023593
0.32785 12.12866 15.22751 -0.013402 0.065253 -0.055066
2.43072 7.13074 6.34440 0.003330 -0.013175 0.004854
0.32374 7.34990 15.34784 0.019102 -0.179816 -0.053691
2.41929 11.89852 6.30301 -0.058227 -0.039233 -0.030414
3.85050 7.13174 6.34203 0.002122 0.010347 -0.009590
1.74380 12.14577 15.22840 -0.025548 -0.085942 0.005282
0.30144 12.95247 7.00373 -0.080945 -0.001743 0.012157
2.44494 6.30688 14.68359 -0.051898 -0.073297 -0.046372
3.86033 13.22733 14.65280 -0.077154 0.049420 0.112568
1.72712 6.11296 7.05309 0.000564 0.006639 -0.002117
3.86303 6.30785 14.67916 0.042113 0.025183 0.044419
1.71665 12.92986 6.99033 -0.004872 0.004668 0.014799
0.30847 6.11034 7.05479 0.003361 -0.015302 0.017370
2.44338 13.20968 14.58643 -0.005606 -0.018247 -0.005174
3.83670 13.75943 7.84785 0.001898 0.041427 0.065507
1.73676 5.44772 13.79689 -0.002705 -0.019614 -0.025965
0.32089 14.02002 13.64124 0.010889 -0.038596 -0.086034
2.43486 5.30086 7.98478 -0.007432 -0.005986 0.015490
0.31721 5.44784 13.79721 0.011843 -0.011728 -0.021551
2.42511 13.77568 7.87706 0.095787 0.016411 0.044341
3.85411 5.30375 7.98519 0.009447 0.003673 -0.004563
1.73177 14.07277 13.68331 -0.009851 -0.009104 -0.043185
0.31699 14.50987 8.92193 -0.026443 0.060656 0.038355
2.44125 4.83141 12.72223 -0.020587 -0.005435 -0.001585
3.89374 14.80478 12.67465 0.045618 0.198148 -0.054269
1.73053 4.73743 9.08781 0.009389 -0.001166 -0.011045
3.85965 4.83144 12.72159 0.016213 -0.016105 -0.007847
1.72967 14.45316 8.92781 -0.027587 0.001254 -0.002459
0.31208 4.73373 9.08789 -0.003422 -0.003057 0.005096
2.43536 14.76516 12.63917 -0.072056 0.016588 -0.023398
3.86581 14.78050 10.12346 0.102539 0.214528 0.000964
1.73331 4.49681 11.53184 0.009939 -0.003900 -0.000347
0.30646 15.01592 11.35695 0.002807 -0.012296 0.056751
2.43811 4.46335 10.29468 -0.001562 0.003717 0.007126
0.31359 4.49647 11.53194 -0.002481 0.002526 0.008747
2.44180 14.88467 10.09646 -0.013443 -0.036104 0.055994
3.85637 4.46416 10.29438 0.005115 0.001662 0.002400
1.74548 15.08199 11.38287 0.062724 -0.129259 0.009517
8.10467 9.51986 5.75819 -0.029510 -0.044738 -0.010995
5.98672 9.75486 15.83510 -0.032087 0.038496 -0.006680
4.56513 9.75704 15.83052 0.079311 -0.052987 -0.005294
6.68313 9.51662 5.73679 0.005783 -0.041017 0.006050
4.55201 10.73929 5.85308 -0.013390 -0.059576 -0.035698
6.69333 8.52336 15.73040 0.000247 -0.030484 -0.008657
8.11154 10.96834 15.71145 0.062176 0.207203 0.003976
5.97723 8.29026 5.89735 -0.011595 -0.024095 0.005092
8.11081 8.51626 15.74177 0.003863 0.002513 -0.000932
5.97391 10.74557 5.85391 -0.015437 0.013609 -0.013187
4.55498 8.28595 5.89178 0.001937 -0.023400 0.004458
6.68867 10.97632 15.68489 -0.000351 -0.055752 0.027243
8.10530 11.92456 6.28047 0.014776 0.092764 0.062973
5.98806 7.35490 15.33331 -0.006607 -0.029104 0.024397
4.56184 12.15218 15.26560 -0.095751 -0.071386 0.028562
6.68324 7.13568 6.34752 -0.000381 -0.000724 -0.001943
4.57054 7.35502 15.33092 -0.040092 -0.016362 0.024806
6.67573 11.91873 6.25587 0.026959 -0.015307 -0.022120
8.10176 7.13566 6.35294 -0.006416 -0.018646 0.002893
5.98245 12.15170 15.28554 0.135532 0.037841 0.165994
4.54051 12.92422 6.94272 -0.018915 0.073588 0.069018
6.69407 6.30796 14.68003 -0.030114 -0.068486 -0.032526
8.12959 13.29519 14.79696 0.002868 -0.015553 -0.231062
5.97719 6.11832 7.05333 -0.002499 0.006023 0.001001
8.11193 6.30676 14.68132 -0.007934 -0.019366 0.027064
5.96085 12.95327 6.90430 0.015187 0.017228 0.045789
4.55813 6.11731 7.05172 0.005144 -0.005584 0.012490
6.69650 13.24318 14.72686 0.074033 0.111120 0.325325
8.09073 13.91367 7.74544 0.042435 0.043730 -0.068629
5.98587 5.44876 13.79145 0.028534 0.026857 0.051273
4.58323 14.22063 13.87445 -0.176192 0.059053 -0.008839
6.68360 5.30375 7.98497 -0.008848 -0.002225 0.008667
4.56856 5.44822 13.79320 -0.036562 -0.064441 -0.071246
6.66135 13.85121 7.76233 0.008769 -0.042577 -0.047436
8.10251 5.30062 7.98566 0.011838 0.000103 0.001069
6.02719 14.17091 13.85243 0.174264 -0.257322 -0.291514
4.55435 14.42737 8.88896 -0.125665 0.193573 -0.065796
6.69121 4.83383 12.72010 -0.002717 -0.039618 -0.052884
8.13291 14.79492 12.70107 -0.083220 -0.296937 -0.091790
5.97923 4.74074 9.08758 0.007218 -0.001442 -0.009931
8.10967 4.83571 12.71949 0.005023 -0.009789 0.020005
5.98706 14.39042 8.91713 0.051711 0.056240 -0.006331
4.56107 4.74098 9.08725 -0.004441 -0.002316 0.000078
6.72442 14.55867 12.66292 -0.203666 -0.062573 0.303737
8.10358 14.66343 10.14732 0.082113 0.352048 0.050103
5.98307 4.49739 11.53040 0.007855 -0.007341 -0.003504
4.60062 14.80504 11.38777 0.053889 0.019102 0.011344
6.68721 4.46462 10.29362 0.001890 0.002257 -0.002600
4.56414 4.49606 11.53058 -0.014172 -0.002177 -0.011335
6.70547 14.53586 10.16976 -0.039935 0.137557 0.102874
8.10567 4.46376 10.29441 -0.001937 -0.000296 -0.009208
6.01457 14.61595 11.42459 -0.023468 -0.007444 -0.087691
12.35119 9.51658 5.80685 0.014908 0.006781 -0.001978
10.24071 9.72605 15.90327 -0.055264 0.006111 0.009052
8.81785 9.74234 15.87313 0.088069 -0.098044 0.032796
10.93428 9.51771 5.79576 0.005544 -0.016957 -0.004661
8.81147 10.74802 5.90254 0.018315 0.001535 -0.025615
10.94906 8.49825 15.77279 -0.027972 0.054196 0.049645
12.37875 10.94750 15.74673 -0.036066 0.008230 0.006450
10.22796 8.29163 5.92980 0.008752 -0.027891 0.000371
12.36977 8.50155 15.77188 -0.005074 -0.016988 0.050909
10.22857 10.74426 5.93574 0.022538 0.033926 0.002216
8.80858 8.29455 5.92042 -0.007658 -0.038404 0.003437
10.95555 10.94241 15.75208 0.034530 -0.079789 0.065362
12.35187 11.90758 6.37551 0.012086 -0.021745 -0.049241
10.23824 7.34041 15.35197 0.019437 0.007686 0.066830
8.83132 12.14034 15.35590 -0.091480 -0.180425 0.049953
10.93322 7.13106 6.35975 -0.015279 -0.014044 -0.005732
8.81869 7.34632 15.34599 -0.013677 0.003029 0.032535
10.93349 11.90552 6.36622 0.016449 0.031212 -0.020852
12.35044 7.12810 6.36226 0.011746 -0.005077 -0.008190
10.24227 12.08927 15.32598 0.078359 0.174026 -0.104580
8.80827 12.98093 6.91673 -0.012877 0.040902 0.052880
10.94470 6.30321 14.68543 -0.032884 -0.058539 -0.004140
12.36948 13.10071 14.61844 0.095781 0.014500 -0.112019
10.22655 6.11028 7.05670 -0.000812 -0.008531 0.007906
12.36332 6.30283 14.68781 0.005090 0.036625 0.077904
10.22505 12.96984 6.98297 -0.041841 0.106511 0.029474
8.80772 6.11548 7.05573 0.000138 -0.002748 0.006991
10.96058 13.08728 14.61294 0.050173 -0.219620 0.111380
12.33174 13.90484 7.80478 -0.009269 0.026134 0.100773
10.23577 5.45160 13.79102 0.003897 0.010763 0.049913
8.84758 14.10618 13.79305 -0.041147 -0.032001 -0.042178
10.93350 5.29266 7.98446 -0.013488 -0.005703 0.009309
8.81775 5.45154 13.79174 -0.006964 -0.066744 -0.057628
10.92476 13.90341 7.80610 -0.040660 0.104880 0.080787
12.35283 5.28925 7.98528 0.012510 -0.001912 -0.000699
10.24380 13.92329 13.69269 0.125988 0.286327 0.073055
8.75621 14.59527 8.86171 0.047705 0.184439 -0.060112
10.94069 4.83827 12.71998 0.007261 -0.048137 -0.056333
12.36052 14.53028 12.61533 0.004647 0.208925 -0.221271
10.22857 4.73278 9.08802 0.007878 -0.002285 -0.015675
12.35914 4.83876 12.72159 0.018095 -0.028400 -0.020682
10.21671 14.75156 8.79954 0.127497 0.036735 0.068596
8.81018 4.73624 9.08720 -0.006026 -0.002871 -0.009064
10.94062 14.54031 12.58584 -0.058780 0.060482 -0.020175
12.33572 14.99920 10.10019 0.048794 0.012099 0.010067
10.23276 4.49954 11.53098 0.011853 -0.015353 -0.022826
8.79412 14.99483 11.38186 -0.264183 0.001898 0.116897
10.93701 4.46129 10.29466 0.002363 -0.000055 -0.001619
8.81397 4.49869 11.52991 -0.004437 -0.009323 -0.011826
10.91423 14.98047 10.09104 0.003256 0.341448 0.134844
12.35581 4.46004 10.29602 0.002734 0.002130 -0.006694
10.24529 15.02314 11.39902 0.071614 0.005339 0.168519
16.59257 9.51605 5.78501 -0.012062 0.004020 -0.010755
14.50335 9.73765 15.88222 0.020123 0.038776 0.020770
13.08459 9.72760 15.89793 -0.075979 0.017302 0.039049
15.17608 9.51875 5.80268 0.009834 -0.021768 -0.013913
13.05624 10.74235 5.96356 -0.005287 0.003224 -0.028539
15.20497 8.51069 15.75706 -0.016543 -0.029555 0.005435
16.62967 10.97180 15.67707 -0.081192 -0.021332 0.019776
14.47336 8.29069 5.94217 0.011081 -0.002765 -0.008425
16.62292 8.51497 15.74589 -0.084762 0.143067 0.049517
14.47061 10.74582 5.95837 -0.006443 0.013144 -0.021287
13.05595 8.29017 5.94197 -0.013009 -0.016037 -0.001385
15.21202 10.96463 15.70039 -0.080406 0.015223 -0.006322
16.59352 11.91026 6.34622 -0.035322 -0.010890 -0.000088
14.49375 7.34267 15.35655 -0.052669 0.054256 0.064911
13.08903 12.09999 15.30141 -0.047131 -0.122130 0.070180
15.18147 7.12965 6.36229 -0.005839 -0.012235 -0.004522
13.07465 7.33956 15.35799 -0.046847 -0.042905 0.016225
15.17417 11.91665 6.36230 -0.015873 0.019048 0.009824
16.59878 7.13071 6.35772 0.010217 -0.014009 -0.005710
14.50628 12.11521 15.26611 0.019926 -0.042725 0.011143
13.05515 12.97450 6.99707 -0.074849 0.078658 0.089511
15.19462 6.30445 14.69089 0.086402 -0.129974 -0.077423
16.62090 13.15299 14.53727 -0.055494 -0.086582 -0.001706
14.47675 6.10570 7.05763 0.003213 -0.002261 0.000382
16.61405 6.30462 14.68930 -0.000827 -0.044596 -0.014362
14.47379 12.98157 6.99656 0.040633 -0.037506 0.000574
13.05820 6.10561 7.05695 -0.004540 -0.014268 0.010129
15.20813 13.13528 14.54647 0.019222 0.006476 -0.002353
16.60574 13.85110 7.86936 -0.009016 0.009514 -0.008422
14.48602 5.45092 13.79700 0.005274 -0.020252 -0.015985
13.07804 13.96583 13.71368 -0.062490 0.038330 0.055645
15.18474 5.29013 7.98488 -0.003412 -0.010446 0.020449
13.06704 5.45190 13.79554 0.052160 -0.088842 -0.087945
15.18857 13.89230 7.84314 -0.108602 -0.039662 0.022569
16.60437 5.29374 7.98552 0.010975 0.003585 -0.003668
14.50103 13.96641 13.64027 0.001219 0.094669 0.008927
13.03653 14.71649 8.80498 -0.044405 -0.066208 0.104970
15.19009 4.83556 12.72304 0.010542 -0.015211 -0.018879
16.60532 14.62375 12.55477 -0.027152 0.062669 0.001140
14.47980 4.72873 9.08829 0.006336 -0.002027 -0.012028
16.60908 4.83380 12.72325 0.007280 -0.010115 -0.003575
14.48031 14.61658 8.84600 -0.070745 0.036482 0.154405
13.06094 4.72873 9.08769 -0.003421 -0.006866 0.002397
15.19679 14.58835 12.54963 0.020075 0.140245 0.154516
16.61475 14.94470 10.09450 -0.018067 0.121346 0.043811
14.48274 4.49818 11.53245 0.007956 -0.004036 0.001106
13.03831 15.03262 11.41954 0.176212 -0.321176 -0.108836
15.18758 4.45927 10.29576 0.008873 0.004094 0.008289
13.06339 4.49871 11.53190 0.001036 -0.004728 -0.012557
15.17567 15.00873 10.06580 -0.057148 0.266287 0.096559
16.60678 4.46037 10.29607 -0.003497 0.004592 -0.003664
14.48842 15.01988 11.36191 -0.102299 0.127593 0.073594
7.42868 17.92861 8.98504 -0.174572 -0.718564 0.434523
9.56478 18.44850 9.42749 0.381735 -0.486225 0.074809
8.37591 17.12069 11.16698 -0.748722 0.308073 0.260638
4.47172 15.79469 15.29785 0.111792 0.123214 0.148232
8.52308 17.01175 13.69299 -0.500704 -0.569572 0.026257
6.27822 17.66716 13.00359 -0.271006 -0.043782 -0.203214
3.38016 16.87338 9.71378 0.542606 0.012710 0.320561
5.07728 18.68009 9.19393 0.111266 -0.695319 0.008741
4.23212 18.49484 11.43768 0.088745 0.475692 -0.026772
5.71201 16.68691 10.69396 0.207417 0.170756 0.104591
3.95825 16.81030 13.33587 0.232027 -0.024345 -0.300628
10.57177 17.01241 12.39196 -0.042996 -0.366674 -0.316066
11.76945 17.03292 10.05022 0.340098 0.135117 0.012112
2.06960 17.15524 11.87761 0.127947 0.012958 0.084964
8.16154 16.11064 7.40563 0.076422 0.275152 0.303915
5.65296 16.27896 8.03275 0.135744 0.102346 0.553548
10.39026 16.73626 7.89061 0.288991 -0.241024 -0.014966
12.91987 16.65030 7.94422 -0.072633 -0.126454 -0.358557
6.77127 16.34247 15.37783 -0.015416 -0.486209 -0.959680
13.00062 16.98461 12.21189 -0.183822 0.351412 -0.091018
9.84684 15.50351 15.17697 -0.807640 0.346312 -0.345890
11.96000 16.00438 14.29094 0.825670 -0.163752 -0.865472
7.97309 14.70279 16.41999 -0.207732 0.479479 -0.069193
14.29207 17.08427 10.13214 0.024717 0.111778 -0.230215
-----------------------------------------------------------------------------------
total drift: 0.077598 0.086823 0.091967
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2064.9057187200 eV
energy without entropy= -2064.9259375825 energy(sigma->0) = -2064.91245834
d Force = 0.2551933E+00[ 0.161E+00, 0.349E+00] d Energy = 0.2557159E+00-0.523E-03
d Force =-0.2481284E+02[-0.249E+02,-0.247E+02] d Ewald =-0.2481197E+02-0.866E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.255716 1 .order -0.255193 -0.349386 -0.161000
(g-gl).g = 0.804E+00 g.g = 0.105E+01 gl.gl = 0.212E+01
g(Force) = 0.105E+01 g(Stress)= 0.000E+00 ortho = 0.212E-01
gamma = 0.37974
trial = 0.32933
opt step = 0.61079 (harmonic = 0.61079) maximal distance =0.05170909
next E = -2064.973994 (d E = -0.32399)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) :-0.4697919E-01 (-0.2715919E+01)
number of electron 1023.9999541 magnetization
augmentation part 87.8952904 magnetization
free energy = -0.206495270563E+04 energy without entropy= -0.206497808510E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.1290714E+00 (-0.6067237E-01)
number of electron 1023.9999539 magnetization
augmentation part 87.8869259 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1832
0.1832
free energy = -0.206508177699E+04 energy without entropy= -0.206510389999E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.9189677E-01 (-0.2981957E-01)
number of electron 1023.9999541 magnetization
augmentation part 87.8479387 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3608
0.5855 0.1361
free energy = -0.206498988022E+04 energy without entropy= -0.206501560877E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.9636022E-02 (-0.1338186E-01)
number of electron 1023.9999541 magnetization
augmentation part 87.8824309 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5630
1.3967 0.1795 0.1130
free energy = -0.206499951624E+04 energy without entropy= -0.206502722190E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.1638686E-01 (-0.8465818E-02)
number of electron 1023.9999541 magnetization
augmentation part 87.8990090 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5661
1.6833 0.3073 0.1637 0.1100
free energy = -0.206498312938E+04 energy without entropy= -0.206500661520E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) : 0.3658401E-02 (-0.5579818E-02)
number of electron 1023.9999540 magnetization
augmentation part 87.8985164 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6303
2.0130 0.6964 0.1899 0.1082 0.1441
free energy = -0.206497947098E+04 energy without entropy= -0.206501294837E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.2276574E-02 (-0.4872067E-02)
number of electron 1023.9999541 magnetization
augmentation part 87.8493275 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6298
2.2066 0.9405 0.2313 0.1681 0.1068 0.1253
free energy = -0.206498174756E+04 energy without entropy= -0.206500264341E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.6460592E-02 (-0.2158973E-02)
number of electron 1023.9999541 magnetization
augmentation part 87.8602616 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5840
2.2517 0.9613 0.2886 0.2025 0.1570 0.1064 0.1207
free energy = -0.206497528697E+04 energy without entropy= -0.206500243593E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.1165994E-02 (-0.3446196E-03)
number of electron 1023.9999541 magnetization
augmentation part 87.8676971 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5836
2.2844 0.8913 0.7012 0.2381 0.1736 0.1539 0.1064 0.1196
free energy = -0.206497412097E+04 energy without entropy= -0.206500082355E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.8253533E-04 (-0.1373620E-03)
number of electron 1023.9999541 magnetization
augmentation part 87.8859143 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5978
2.3341 1.0369 1.0369 0.2529 0.1982 0.1627 0.1062 0.1344 0.1180
free energy = -0.206497420351E+04 energy without entropy= -0.206500187308E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.1673161E-03 (-0.9837848E-04)
number of electron 1023.9999541 magnetization
augmentation part 87.8900577 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5941
2.3867 1.1541 1.1541 0.3233 0.2423 0.1787 0.1561 0.1063 0.1240 0.1152
free energy = -0.206497403619E+04 energy without entropy= -0.206500174624E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) : 0.9058923E-04 (-0.4128669E-04)
number of electron 1023.9999541 magnetization
augmentation part 87.8818376 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5885
2.4270 1.2193 1.2193 0.4778 0.2578 0.2030 0.1749 0.1525 0.1062 0.1222
0.1136
free energy = -0.206497394560E+04 energy without entropy= -0.206500099786E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.4178622E-04 (-0.1222787E-04)
number of electron 1023.9999541 magnetization
augmentation part 87.8745417 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5986
2.4616 1.2814 1.2814 0.7309 0.3273 0.2446 0.1970 0.1665 0.1511 0.1062
0.1221 0.1132
free energy = -0.206497390382E+04 energy without entropy= -0.206500086824E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.1509929E-04 (-0.6375381E-05)
number of electron 1023.9999541 magnetization
augmentation part 87.8742418 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6097
2.4781 1.4098 1.4098 0.9438 0.3920 0.2573 0.2087 0.1787 0.1589 0.1481
0.1062 0.1219 0.1130
free energy = -0.206497391891E+04 energy without entropy= -0.206500110880E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) : 0.4221380E-05 (-0.3882054E-05)
number of electron 1023.9999541 magnetization
augmentation part 87.8742418 magnetization
free energy = -0.206497391469E+04 energy without entropy= -0.206500084524E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
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231 -70.4286 232 -70.1294
E-fermi : -2.2784 XC(G=0): -2.7105 alpha+bet : -2.4308
Fermi energy: -2.2783997554
k-point 1 : 0.0000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 515.47584 515.47584 515.47584
Ewald 290984.04961-88829.64771 59147.12016 -615.31225 1854.82016 -652.52068
Hartree290056.74494-70939.13775 78740.22908 -529.55023 1762.64991 -546.09421
E(xc) -3998.14949 -4044.14424 -4056.43459 -0.73366 1.61764 -0.42556
Local ************147196.42385************ 1134.71494 -3607.27130 1199.37375
n-local -529.14064 -592.87222 -533.77083 2.03695 -15.95043 -8.48676
augment 997.88811 1039.44991 1026.09551 2.84642 5.75375 4.13695
Kinetic 14833.37514 15635.37395 15732.85279 7.05689 -2.34336 -0.89590
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 60.2410222 -19.0783783 -38.3402951 1.0590670 -0.7236451 -4.9124072
in kB 8.6022103 -2.7243267 -5.4748620 0.1512311 -0.1033340 -0.7014748
external PRESSURE = 0.1343406 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 11220.00
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.570E+00 0.473E+03 0.385E+02 -.532E+00 -.473E+03 -.385E+02 -.705E-01 0.241E+00 0.589E-04 0.768E-05 -.426E-03 -.540E-04
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-----------------------------------------------------------------------------------------------
-.823E+00 -.114E+03 -.103E+02 0.512E-12 -.637E-11 -.395E-11 0.985E+00 0.114E+03 0.106E+02 -.840E-01 0.236E+00 -.205E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84543 9.51048 5.72743 -0.003623 -0.120825 -0.010427
1.74758 9.75362 15.83309 -0.355379 0.178702 0.025434
0.32457 9.75182 15.84722 0.376576 -0.374618 0.001218
2.42493 9.51083 5.74071 -0.058833 0.046400 -0.002818
0.29532 10.74562 5.91879 0.018576 -0.032625 -0.015073
2.44890 8.52787 15.72557 -0.140745 -0.291858 -0.052633
3.86030 10.97589 15.66758 0.072633 0.500518 -0.167197
1.72089 8.28608 5.90676 0.041717 -0.033908 0.003149
3.86358 8.52925 15.72126 0.090334 -0.106699 0.000708
1.71380 10.73947 5.89162 -0.040730 -0.101451 -0.037548
0.30153 8.28804 5.92051 -0.040729 0.033470 -0.009480
2.44383 10.98315 15.66113 0.110457 -0.025612 0.015726
3.83629 11.89105 6.27775 0.054005 0.129175 0.051154
1.73790 7.34840 15.33924 0.290891 0.277669 0.141039
0.32787 12.12518 15.22926 0.045122 0.380455 -0.214439
2.43100 7.13072 6.34435 -0.019165 -0.022071 0.010019
0.32445 7.34952 15.34787 -0.013870 -0.338125 -0.115870
2.41871 11.89784 6.30252 -0.071658 -0.030444 -0.028979
3.85036 7.13198 6.34188 0.020765 -0.007802 -0.000635
1.74381 12.14606 15.22812 -0.064440 -0.184448 0.063288
0.30129 12.95128 7.00293 -0.146745 0.081541 0.074389
2.44519 6.30731 14.68395 -0.129505 -0.185630 -0.131551
3.86039 13.22941 14.65387 -0.071173 -0.023324 0.165666
1.72666 6.11297 7.05319 0.048366 0.006377 -0.002946
3.86142 6.30485 14.67718 0.202816 0.251909 0.212911
1.71467 12.92881 6.98948 0.117328 0.059275 0.065190
0.30902 6.11013 7.05508 -0.041118 -0.008197 0.008277
2.44207 13.20828 14.58686 0.095740 0.086967 -0.066444
3.83820 13.76133 7.85156 -0.121594 -0.096782 -0.156942
1.73597 5.44749 13.79646 0.069972 -0.004222 0.002775
0.32007 14.01648 13.64215 0.099815 0.169007 -0.327970
2.43496 5.30073 7.98506 -0.026013 0.005768 0.001267
0.31792 5.44860 13.79812 -0.038254 -0.086390 -0.115131
2.42528 13.77508 7.87691 0.117949 0.031510 0.075526
3.85411 5.30388 7.98503 0.026537 -0.006583 0.013571
1.73286 14.07250 13.68208 -0.079222 -0.069531 0.019975
0.31669 14.51063 8.92052 -0.094299 0.105787 0.157463
2.44203 4.83144 12.72273 -0.099965 -0.023606 -0.051038
3.89254 14.80877 12.67321 0.217877 0.105387 0.079802
1.73008 4.73754 9.08733 0.062589 -0.014374 0.029725
3.85886 4.83068 12.72031 0.099231 0.025678 0.092328
1.73083 14.45372 8.92898 -0.158132 -0.049227 -0.102158
0.31267 4.73360 9.08810 -0.055026 0.004584 -0.010696
2.43551 14.76465 12.63902 -0.070162 0.022197 -0.062247
3.86664 14.78389 10.12082 0.100779 0.234644 0.176927
1.73334 4.49662 11.53135 0.030988 0.006536 0.052554
0.30832 15.01775 11.35859 -0.124601 -0.017144 -0.055822
2.43885 4.46331 10.29544 -0.064964 0.008733 -0.049864
0.31361 4.49649 11.53256 -0.011955 -0.003092 -0.041121
2.43861 14.88368 10.09650 0.219804 -0.025817 0.077787
3.85573 4.46423 10.29406 0.072580 -0.003520 0.039634
1.74618 15.08002 11.38259 0.045231 -0.108360 0.030921
8.10400 9.51927 5.75818 -0.000765 -0.069207 -0.014307
5.98725 9.75271 15.83534 -0.119583 0.149259 -0.021112
4.56244 9.75812 15.83077 0.295821 -0.197685 0.011465
6.68304 9.51565 5.73702 0.002753 0.008752 0.000463
4.55183 10.73774 5.85263 -0.014680 -0.005741 -0.030603
6.69357 8.52286 15.73059 -0.034589 -0.064297 -0.013851
8.11317 10.96476 15.71341 -0.062705 0.509906 -0.068275
5.97718 8.29072 5.89726 -0.013213 -0.083989 0.018558
8.10982 8.51676 15.74211 0.054379 -0.127071 -0.025387
5.97339 10.74492 5.85369 -0.001180 0.037110 -0.006112
4.55505 8.28562 5.89180 -0.005134 -0.009069 0.001931
6.68830 10.97676 15.68482 0.056710 -0.208210 0.072128
8.10601 11.92446 6.28027 -0.041993 0.131990 0.093237
5.98751 7.35242 15.33275 0.039209 0.106560 0.098407
4.56494 12.15335 15.26450 -0.320215 -0.232100 0.109564
6.68358 7.13545 6.34762 -0.032448 0.022757 -0.013054
4.57220 7.35539 15.33199 -0.226326 -0.129009 -0.050901
6.67440 11.91926 6.25572 0.119268 -0.070875 -0.040094
8.10148 7.13613 6.35271 0.019710 -0.076865 0.030590
5.98114 12.14972 15.28862 0.301109 0.251929 0.103928
4.53987 12.92449 6.94221 -0.010607 0.077007 0.113631
6.69400 6.30941 14.68191 -0.058001 -0.283809 -0.214518
8.13150 13.29246 14.80195 -0.064373 0.305151 -0.464438
5.97682 6.11860 7.05323 0.034998 -0.013976 0.017341
8.11220 6.30446 14.68028 -0.026812 0.110481 0.136733
5.96153 12.95359 6.90467 -0.047089 0.012694 0.026012
4.55850 6.11715 7.05197 -0.025222 0.008868 -0.001313
6.69803 13.25079 14.73428 0.021025 -0.208113 0.440906
8.09036 13.91479 7.74478 0.068859 0.042034 -0.068564
5.98422 5.44697 13.78952 0.179570 0.166072 0.228620
4.58689 14.22270 13.87935 -0.512774 0.129406 -0.132601
6.68381 5.30348 7.98535 -0.037596 0.021177 -0.021909
4.56985 5.44879 13.79407 -0.171534 -0.175630 -0.208390
6.66297 13.85169 7.76183 -0.105283 -0.070492 -0.081642
8.10232 5.30084 7.98530 0.046935 -0.020574 0.034966
6.02329 14.16341 13.85516 0.570304 -0.018010 -0.573941
4.55553 14.43069 8.88811 -0.249822 0.184496 -0.069997
6.69150 4.83371 12.72046 -0.033975 -0.076474 -0.135296
8.12773 14.79097 12.69873 0.147848 -0.292926 0.039621
5.97889 4.74087 9.08705 0.049803 -0.016319 0.033398
8.10929 4.83475 12.71811 0.047940 0.044474 0.137618
5.98316 14.39212 8.91123 0.390031 0.083874 0.330836
4.56151 4.74085 9.08746 -0.046292 0.007101 -0.020483
6.72609 14.54885 12.65631 -0.347460 -0.175890 0.861736
8.10458 14.67174 10.14915 0.095751 0.336382 -0.075100
5.98302 4.49717 11.52979 0.032277 -0.000047 0.045893
4.60562 14.80753 11.38924 -0.233598 0.031651 -0.066173
6.68790 4.46457 10.29419 -0.057285 0.006477 -0.056062
4.56434 4.49607 11.53140 -0.046760 -0.012018 -0.090834
6.70546 14.54040 10.17054 -0.094363 0.140346 0.027248
8.10506 4.46380 10.29398 0.057569 -0.006393 0.021771
6.01534 14.61532 11.43160 0.009858 -0.029158 -0.571918
12.35030 9.51614 5.80677 0.109470 0.020009 -0.000511
10.24166 9.72634 15.90451 -0.126430 -0.141549 0.014398
8.81584 9.74225 15.87368 0.257334 -0.152664 0.043018
10.93516 9.51662 5.79565 -0.080631 0.035373 -0.001235
8.81124 10.74676 5.90171 0.030542 0.064536 0.000693
10.95151 8.49732 15.77429 -0.281928 0.088053 0.050028
12.37807 10.94568 15.74836 0.054275 0.004703 -0.000726
10.22740 8.29154 5.92968 0.065551 -0.066283 0.012124
12.36702 8.50145 15.77321 0.239112 -0.074400 0.043872
10.22850 10.74431 5.93573 0.049162 0.012096 -0.002098
8.80867 8.29345 5.92063 -0.032513 0.018666 -0.012218
10.95472 10.94041 15.75408 0.062085 -0.028718 0.049935
12.35247 11.90790 6.37462 -0.003259 -0.058427 -0.065935
10.23759 7.33857 15.35256 0.100684 0.083755 0.102075
8.83084 12.14506 15.35622 -0.073080 -0.597979 0.219296
10.93396 7.13037 6.35989 -0.094878 0.021630 -0.022105
8.81937 7.34419 15.34612 -0.097575 0.079006 0.053403
10.93371 11.90619 6.36577 -0.010060 0.004395 -0.031538
12.34962 7.12802 6.36211 0.094982 -0.022973 0.002598
10.23971 12.08569 15.32842 0.251342 0.468860 -0.280970
8.80770 12.98312 6.91884 0.024294 -0.116787 -0.087045
10.94465 6.30401 14.68720 -0.048950 -0.247435 -0.171808
12.36955 13.09785 14.62035 0.092682 0.137929 -0.224391
10.22590 6.11044 7.05664 0.061353 -0.034724 0.027434
12.36399 6.29860 14.68532 -0.021234 0.335053 0.312290
10.22532 12.97063 6.98148 -0.087146 0.157973 0.079366
8.80835 6.11516 7.05611 -0.058141 0.025504 -0.019312
10.96099 13.08781 14.60795 0.049538 -0.596863 0.474947
12.32961 13.90686 7.80628 0.118230 -0.054790 0.020621
10.23474 5.44939 13.78888 0.094159 0.152835 0.230879
8.85194 14.11641 13.79937 -0.346015 -0.210910 0.011516
10.93379 5.29240 7.98473 -0.053097 0.010782 -0.011111
8.81841 5.45221 13.79317 -0.065154 -0.208120 -0.232366
10.92326 13.90584 7.80527 0.014367 0.118107 0.115452
12.35261 5.28927 7.98518 0.051990 -0.010512 0.014692
10.24458 13.92445 13.70095 0.279983 0.544164 -0.407442
8.75848 14.59752 8.85468 -0.111514 0.301198 0.319839
10.94135 4.83787 12.71990 -0.038562 -0.077677 -0.119573
12.35587 14.53509 12.61950 0.362148 0.195286 -0.427809
10.22816 4.73281 9.08755 0.056641 -0.013360 0.017453
12.35884 4.83798 12.72032 0.067399 0.002505 0.061686
10.21608 14.75474 8.80152 0.209375 -0.015810 -0.046872
8.81072 4.73601 9.08740 -0.058055 0.010228 -0.038680
10.94306 14.54538 12.58289 -0.412175 -0.030973 0.282849
12.33812 15.00926 10.10065 -0.084922 -0.149332 0.027938
10.23274 4.49924 11.53028 0.035673 -0.010659 0.014413
8.79615 14.99911 11.38922 -0.573276 -0.037687 -0.146598
10.93766 4.46121 10.29510 -0.050438 0.002357 -0.047073
8.81410 4.49857 11.53030 -0.024234 -0.016423 -0.067431
10.91259 14.98683 10.09134 0.012745 0.348572 0.224793
12.35527 4.46011 10.29582 0.058836 -0.002457 0.013439
10.23898 15.03002 11.40185 0.478544 -0.016532 0.095862
16.59228 9.51587 5.78477 0.015461 -0.010590 -0.008387
14.50165 9.73747 15.88301 0.176744 0.068196 0.019284
13.08619 9.72513 15.89928 -0.299393 0.161258 0.034575
15.17622 9.51833 5.80242 -0.000801 -0.022612 -0.017606
13.05658 10.74273 5.96311 -0.044235 -0.045915 -0.041505
15.20290 8.51393 15.75824 0.169733 -0.399684 -0.081104
16.63081 10.97277 15.67695 -0.235880 -0.082819 0.053385
14.47317 8.29064 5.94191 0.046332 -0.026487 0.000696
16.62482 8.50984 15.74520 -0.277663 0.595164 0.137920
14.47061 10.74579 5.95778 -0.007422 0.001224 -0.024645
13.05624 8.28970 5.94189 -0.058689 -0.003852 -0.000659
15.21333 10.96318 15.70109 -0.255636 0.137178 -0.036287
16.59426 11.91044 6.34630 -0.120133 -0.054447 -0.022868
14.49578 7.33731 15.35458 -0.222655 0.465781 0.261334
13.09025 12.09989 15.30257 -0.293703 -0.228505 0.120903
15.18218 7.12913 6.36230 -0.067419 0.006432 -0.010298
13.07474 7.34098 15.35971 -0.052696 -0.293457 -0.121156
15.17348 11.91573 6.36154 0.025559 0.078782 0.041679
16.59847 7.13068 6.35757 0.052106 -0.036016 0.004021
14.50133 12.11480 15.26699 0.403627 -0.113173 0.033595
13.05644 12.97244 6.99453 -0.215273 0.281291 0.253287
15.19443 6.30470 14.69133 0.179916 -0.293240 -0.196885
16.62317 13.15530 14.53413 -0.267344 -0.394891 0.253024
14.47624 6.10547 7.05788 0.058967 0.003575 -0.007336
16.61463 6.30334 14.68842 -0.032493 0.017792 0.043221
14.47261 12.98185 6.99683 0.134403 -0.118898 -0.053113
13.05891 6.10521 7.05726 -0.070840 0.002663 -0.004624
15.20660 13.13378 14.54794 0.033462 0.145469 -0.139430
16.60344 13.85187 7.86984 0.121972 -0.041536 -0.058903
14.48593 5.45033 13.79621 0.030607 0.010428 0.038676
13.07851 13.96801 13.71654 -0.294887 0.016813 0.058404
15.18491 5.29001 7.98511 -0.024569 -0.005736 0.014855
13.06777 5.45211 13.79607 0.043554 -0.204617 -0.224679
15.18885 13.89126 7.84324 -0.254989 0.006902 0.078932
16.60433 5.29386 7.98536 0.035538 -0.006158 0.014597
14.49702 13.96916 13.64079 0.273267 0.001214 0.106362
13.03651 14.71596 8.80955 -0.147377 -0.138878 -0.055760
15.19052 4.83564 12.72357 -0.016557 -0.041216 -0.081261
16.60471 14.62513 12.55274 -0.055477 -0.004901 0.172742
14.47938 4.72879 9.08788 0.056391 -0.013086 0.022091
16.60874 4.83329 12.72242 0.048310 0.021799 0.071189
14.47587 14.61592 8.84560 0.164819 0.085436 0.259288
13.06154 4.72855 9.08785 -0.056813 0.000084 -0.011731
15.19444 14.59220 12.55128 0.078681 0.153930 0.152523
16.61191 14.94877 10.09487 0.142380 0.103907 0.022350
14.48283 4.49802 11.53186 0.020501 0.005980 0.057229
13.03995 15.03765 11.41812 -0.023099 -0.384743 0.109253
15.18813 4.45929 10.29647 -0.033074 0.007535 -0.045603
13.06346 4.49872 11.53243 -0.008833 -0.013877 -0.074845
15.17382 15.01786 10.06800 -0.140453 0.215328 0.007066
16.60635 4.46047 10.29596 0.042459 0.000932 0.016613
14.48492 15.03023 11.36679 0.081842 0.073816 -0.019159
7.43149 17.92129 8.99005 -0.248720 -0.689390 0.293491
9.56222 18.43167 9.42151 0.490035 -0.354688 0.151164
8.36747 17.12628 11.16306 -0.688641 0.210914 0.441411
4.45607 15.79426 15.30502 0.088825 0.136433 0.036318
8.50701 17.00490 13.71096 -0.464544 -0.472579 -0.157485
6.27500 17.67746 13.01159 -0.243744 -0.030361 -0.207668
3.38404 16.87614 9.71659 0.484358 -0.053897 0.331068
5.07228 18.66895 9.18860 0.136217 -0.610320 -0.019070
4.23958 18.49633 11.43629 0.055425 0.599041 -0.040090
5.71617 16.69095 10.70170 0.202771 0.099721 0.107830
3.96586 16.81546 13.32411 0.220378 -0.130586 -0.100705
10.56703 17.00835 12.39309 -0.034220 -0.414061 -0.304877
11.79108 17.02702 10.04869 0.234129 0.302688 -0.125621
2.07484 17.15260 11.88039 0.085669 0.013139 0.062414
8.16521 16.10998 7.40292 0.075789 0.287073 0.318036
5.65011 16.27864 8.03713 0.132722 0.140437 0.496396
10.39711 16.73775 7.89205 0.295415 -0.294581 -0.084470
12.92752 16.63911 7.92953 -0.114956 -0.109921 -0.293569
6.75173 16.33460 15.38160 0.013174 -0.479284 -0.967268
13.00028 16.98735 12.19886 -0.097514 0.410638 -0.009266
9.83565 15.50920 15.15112 -0.772556 0.347216 -0.219694
11.98383 15.99008 14.27961 0.835126 -0.060767 -0.898726
7.97165 14.70062 16.41243 -0.257769 0.506279 0.012724
14.30915 17.08903 10.11871 -0.041655 0.099742 -0.174772
-----------------------------------------------------------------------------------
total drift: 0.078762 0.085988 0.092572
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2064.9739146934 eV
energy without entropy= -2065.0008452423 energy(sigma->0) = -2064.98289154
d Force = 0.6760750E-01[-0.238E-02, 0.138E+00] d Energy = 0.6819597E-01-0.588E-03
d Force =-0.2139865E+02[-0.215E+02,-0.213E+02] d Ewald =-0.2139818E+02-0.468E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) :-0.2061237E+00 (-0.3041230E+01)
number of electron 1023.9999531 magnetization
augmentation part 87.8709546 magnetization
free energy = -0.206518004257E+04 energy without entropy= -0.206521917096E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.1467993E+00 (-0.6357563E-01)
number of electron 1023.9999531 magnetization
augmentation part 87.8758800 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1768
0.1768
free energy = -0.206532684191E+04 energy without entropy= -0.206535207585E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.1098819E+00 (-0.3345895E-01)
number of electron 1023.9999531 magnetization
augmentation part 87.8392077 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3543
0.5693 0.1393
free energy = -0.206521695997E+04 energy without entropy= -0.206525789169E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.8510809E-02 (-0.1164201E-01)
number of electron 1023.9999531 magnetization
augmentation part 87.8618109 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5615
1.3863 0.1811 0.1171
free energy = -0.206522547078E+04 energy without entropy= -0.206526552979E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.1425543E-01 (-0.7162673E-02)
number of electron 1023.9999531 magnetization
augmentation part 87.8706043 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5634
1.6743 0.2981 0.1663 0.1149
free energy = -0.206521121535E+04 energy without entropy= -0.206524503516E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.2566913E-02 (-0.5205119E-02)
number of electron 1023.9999530 magnetization
augmentation part 87.8765602 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6400
2.0328 0.7282 0.1865 0.1113 0.1413
free energy = -0.206520864843E+04 energy without entropy= -0.206525600486E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.2311237E-02 (-0.4625070E-02)
number of electron 1023.9999531 magnetization
augmentation part 87.8339283 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6461
2.2857 0.9623 0.2237 0.1722 0.1244 0.1085
free energy = -0.206521095967E+04 energy without entropy= -0.206524307726E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.6888388E-02 (-0.1916403E-02)
number of electron 1023.9999530 magnetization
augmentation part 87.8491458 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5942
2.3279 0.9783 0.2693 0.1980 0.1550 0.1081 0.1229
free energy = -0.206520407128E+04 energy without entropy= -0.206524353735E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.1179476E-02 (-0.2655116E-03)
number of electron 1023.9999531 magnetization
augmentation part 87.8527689 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5942
2.3338 0.9183 0.6980 0.2394 0.1778 0.1567 0.1078 0.1214
free energy = -0.206520289181E+04 energy without entropy= -0.206524195860E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.4843614E-04 (-0.7796429E-04)
number of electron 1023.9999531 magnetization
augmentation part 87.8640768 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6209
2.3559 1.1133 1.1133 0.2542 0.2065 0.1688 0.1469 0.1077 0.1212
free energy = -0.206520294024E+04 energy without entropy= -0.206524241270E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.1345093E-03 (-0.4488584E-04)
number of electron 1023.9999531 magnetization
augmentation part 87.8685631 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6159
2.3676 1.2245 1.2245 0.3637 0.2499 0.1890 0.1668 0.1078 0.1212 0.1437
free energy = -0.206520280573E+04 energy without entropy= -0.206524282034E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) : 0.1306502E-04 (-0.2125656E-04)
number of electron 1023.9999531 magnetization
augmentation part 87.8603860 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6198
2.4158 1.3580 1.2692 0.6000 0.2594 0.2045 0.1827 0.1078 0.1211 0.1579
0.1410
free energy = -0.206520279267E+04 energy without entropy= -0.206524194613E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.1615248E-04 (-0.8861979E-05)
number of electron 1023.9999531 magnetization
augmentation part 87.8550005 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6291
2.4655 1.3744 1.3744 0.8541 0.3356 0.2537 0.1999 0.1711 0.1078 0.1211
0.1536 0.1380
free energy = -0.206520277652E+04 energy without entropy= -0.206524223817E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.1161660E-04 (-0.4821973E-05)
number of electron 1023.9999531 magnetization
augmentation part 87.8566349 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6177
2.4977 1.4281 1.4281 0.9422 0.4006 0.2611 0.2072 0.1844 0.1078 0.1211
0.1652 0.1501 0.1365
free energy = -0.206520278813E+04 energy without entropy= -0.206524212285E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.4026326E-05 (-0.3639899E-05)
number of electron 1023.9999531 magnetization
augmentation part 87.8566349 magnetization
free energy = -0.206520278411E+04 energy without entropy= -0.206524216514E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
1 -57.8504 2 -57.8268 3 -57.8229 4 -57.8427 5 -57.8513
6 -57.8242 7 -57.8519 8 -57.8576 9 -57.8388 10 -57.8533
11 -57.8457 12 -57.8401 13 -57.8651 14 -57.8326 15 -57.8451
16 -57.8548 17 -57.8387 18 -57.8282 19 -57.8555 20 -57.8606
21 -57.8692 22 -57.8271 23 -57.9762 24 -57.8431 25 -57.8412
26 -57.8525 27 -57.8429 28 -57.9113 29 -57.9517 30 -57.8326
31 -57.8960 32 -57.8422 33 -57.8337 34 -57.8698 35 -57.8516
36 -57.8644 37 -57.9804 38 -57.8455 39 -58.2883 40 -57.8511
41 -57.8445 42 -58.0580 43 -57.8526 44 -58.4101 45 -58.5114
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51 -57.8399 52 -58.2976 53 -57.8459 54 -57.8543 55 -57.8352
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161 -57.8577 162 -57.8457 163 -57.8272 164 -57.8572 165 -57.8282
166 -57.8750 167 -57.8501 168 -57.8681 169 -57.8764 170 -57.8577
171 -57.9027 172 -57.8547 173 -57.8673 174 -57.8831 175 -57.8561
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181 -57.8428 182 -57.9315 183 -57.8488 184 -57.8618 185 -57.9361
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196 -57.8588 197 -57.8489 198 -58.3446 199 -57.8588 200 -58.0016
201 -58.1032 202 -57.8548 203 -58.5089 204 -57.8451 205 -57.8476
206 -58.3237 207 -57.8433 208 -58.4729 209 -70.8395 210 -70.5408
211 -70.5864 212 -70.3641 213 -70.8115 214 -70.2345 215 -70.5490
216 -70.4800 217 -70.6418 218 -71.0926 219 -70.9894 220 -70.5324
221 -70.9072 222 -70.2825 223 -70.4073 224 -70.2381 225 -70.6694
226 -70.1172 227 -70.7712 228 -70.5552 229 -70.6895 230 -70.2540
231 -70.4297 232 -70.1202
E-fermi : -2.2782 XC(G=0): -2.7101 alpha+bet : -2.4308
Fermi energy: -2.2782200071
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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FORCE on cell =-STRESS in cart. coord. units (eV):
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-----------------------------------------------------------------------------------------------
-.111E+01 -.115E+03 -.108E+02 0.136E-11 -.568E-11 0.315E-11 0.830E+00 0.115E+03 0.109E+02 0.352E+00 -.127E+00 -.241E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84528 9.50924 5.72741 -0.002682 -0.090483 -0.015838
1.74669 9.75525 15.83376 -0.204503 0.017260 0.020208
0.32620 9.75135 15.84742 0.219246 -0.280058 0.000157
2.42499 9.51049 5.74058 -0.071666 0.029784 -0.004033
0.29537 10.74540 5.91847 -0.010857 -0.040321 -0.015338
2.44935 8.52591 15.72549 -0.182424 -0.133696 -0.023298
3.86110 10.97719 15.66659 0.076636 0.351965 -0.128020
1.72135 8.28562 5.90675 0.010839 -0.026408 0.000928
3.86389 8.52896 15.72189 0.068835 -0.136887 -0.007345
1.71324 10.73871 5.89111 -0.031956 -0.105189 -0.041406
0.30144 8.28757 5.92049 -0.021612 0.045784 -0.013128
2.44529 10.98293 15.66195 0.029854 -0.005263 0.000869
3.83572 11.89097 6.27705 0.060885 0.132554 0.071191
1.73909 7.34796 15.33949 0.211852 0.198568 0.101700
0.32838 12.12627 15.22846 -0.042947 0.226603 -0.143878
2.43103 7.13047 6.34441 -0.007515 -0.018244 0.006172
0.32494 7.34549 15.34663 -0.069034 -0.047368 0.006322
2.41741 11.89691 6.30176 -0.025844 0.015959 -0.004597
3.85046 7.13210 6.34173 0.016222 -0.038375 0.014475
1.74312 12.14430 15.22856 0.016293 -0.096500 0.022230
0.29956 12.95112 7.00304 -0.073429 0.089298 0.080702
2.44400 6.30566 14.68284 -0.002212 -0.117606 -0.070990
3.85968 13.23100 14.65662 -0.069588 -0.041127 0.143542
1.72677 6.11304 7.05324 0.044292 -0.009022 0.009493
3.86221 6.30495 14.67775 0.103231 0.161807 0.138365
1.71420 12.92853 6.98944 0.114683 0.064965 0.079817
0.30905 6.10986 7.05543 -0.030832 0.006595 -0.009202
2.44195 13.20800 14.58652 0.066397 0.042682 -0.023189
3.83820 13.76195 7.85312 -0.134618 -0.116954 -0.212566
1.73603 5.44724 13.79610 0.040558 -0.029308 -0.017957
0.32044 14.01521 13.63937 0.017641 0.108943 -0.234573
2.43478 5.30067 7.98532 -0.000481 0.016554 -0.017501
0.31814 5.44833 13.79766 -0.034495 -0.106846 -0.126070
2.42671 13.77490 7.87761 0.005434 0.008862 0.047060
3.85441 5.30392 7.98503 0.002943 -0.011825 0.021376
1.73295 14.07152 13.68121 -0.068463 -0.054215 -0.005220
0.31540 14.51246 8.92099 -0.093739 0.087383 0.140061
2.44164 4.83120 12.72261 -0.057982 -0.030012 -0.056267
3.89385 14.81344 12.67282 0.155988 0.011659 0.134818
1.73037 4.73748 9.08723 0.040916 -0.020467 0.049390
3.85925 4.83030 12.72018 0.042049 0.010647 0.065431
1.73014 14.45368 8.92891 -0.138150 -0.037498 -0.055206
0.31260 4.73353 9.08816 -0.037115 0.006268 -0.015057
2.43488 14.76445 12.63821 -0.001151 0.020823 -0.048217
3.86847 14.78943 10.12042 0.017515 0.189558 0.203576
1.73370 4.49652 11.53148 -0.000156 0.005254 0.046434
0.30860 15.01918 11.35943 -0.144734 -0.014977 -0.096081
2.43880 4.46336 10.29556 -0.049823 0.007360 -0.060035
0.31350 4.49648 11.53266 0.010295 -0.006869 -0.052879
2.43820 14.88253 10.09739 0.266218 -0.018527 0.032102
3.85595 4.46424 10.29421 0.052696 -0.003941 0.027654
1.74729 15.07710 11.38268 -0.027761 -0.082378 0.017693
8.10341 9.51800 5.75801 0.036516 -0.018207 -0.010792
5.98640 9.75244 15.83532 -0.054727 0.082374 -0.019617
4.56329 9.75691 15.83110 0.231881 -0.111889 0.001984
6.68299 9.51489 5.73723 -0.021536 0.031074 -0.003091
4.55151 10.73632 5.85189 -0.020748 0.060971 -0.010732
6.69341 8.52172 15.73060 -0.056800 -0.048631 -0.015355
8.11393 10.96717 15.71440 -0.085109 0.248641 -0.018760
5.97700 8.29020 5.89739 -0.008768 -0.074260 0.015341
8.10954 8.51583 15.74213 0.067100 -0.103660 -0.018438
5.97292 10.74476 5.85343 0.026388 0.010293 -0.009194
4.55505 8.28523 5.89184 -0.003724 -0.018963 0.000146
6.68859 10.97487 15.68553 0.056971 -0.085025 0.065930
8.10618 11.92581 6.28111 -0.047927 0.034173 0.050774
5.98745 7.35139 15.33332 0.016747 0.095345 0.085565
4.56418 12.15185 15.26473 -0.193993 -0.105319 0.089186
6.68352 7.13550 6.34757 -0.030196 0.004208 -0.005249
4.57121 7.35432 15.33238 -0.148233 -0.097072 -0.034554
6.67452 11.91896 6.25515 0.100579 -0.031895 -0.013542
8.10144 7.13570 6.35283 0.012793 -0.074317 0.027318
5.98327 12.15072 15.29247 0.183859 0.183522 0.137659
4.53919 12.92558 6.94299 -0.000622 0.024321 0.091513
6.69331 6.30760 14.68122 -0.007318 -0.208456 -0.146014
8.13249 13.29337 14.80129 -0.058951 0.198672 -0.307999
5.97687 6.11869 7.05333 0.032055 -0.018870 0.019973
8.11215 6.30364 14.68084 -0.029553 0.065628 0.090371
5.96163 12.95400 6.90528 -0.071872 -0.031005 -0.014588
4.55855 6.11710 7.05217 -0.024436 0.021237 -0.013915
6.69960 13.25523 14.74562 0.023616 -0.208867 0.319660
8.09079 13.91624 7.74345 0.032146 0.064613 -0.021229
5.98472 5.44719 13.79030 0.118882 0.076074 0.114053
4.58453 14.22594 13.88223 -0.338281 0.149486 -0.137487
6.68358 5.30348 7.98545 -0.010926 0.025900 -0.030572
4.56912 5.44739 13.79256 -0.101780 -0.097423 -0.103833
6.66326 13.85134 7.76050 -0.080268 -0.033799 -0.015591
8.10267 5.30081 7.98535 0.016692 -0.020499 0.032718
6.02607 14.15660 13.85131 0.312732 0.003385 -0.340560
4.55385 14.43563 8.88661 -0.100950 0.173247 -0.036644
6.69138 4.83277 12.71931 -0.018253 -0.036791 -0.046333
8.12477 14.78428 12.69711 0.094981 -0.243495 0.158513
5.97913 4.74080 9.08695 0.028198 -0.018695 0.041160
8.10947 4.83438 12.71839 0.023765 0.011458 0.068695
5.98397 14.39453 8.90964 0.333716 0.063252 0.395269
4.56139 4.74081 9.08742 -0.026664 0.006782 -0.020082
6.72378 14.53828 12.65987 -0.219139 -0.152553 0.579902
8.10650 14.68273 10.14995 -0.047206 0.261629 -0.128000
5.98333 4.49698 11.52974 -0.003098 -0.005909 0.020489
4.60748 14.81008 11.38982 -0.253101 0.019092 -0.110696
6.68788 4.46460 10.29408 -0.048664 0.003659 -0.061351
4.56401 4.49594 11.53113 -0.009443 -0.016182 -0.087435
6.70442 14.54594 10.17152 0.032612 0.122862 -0.074463
8.10514 4.46377 10.29384 0.049607 -0.007535 0.022284
6.01612 14.61446 11.43154 -0.038023 -0.010427 -0.479311
12.35071 9.51596 5.80669 0.070252 0.002060 -0.005182
10.24113 9.72506 15.90577 -0.114934 -0.105791 0.024992
8.81687 9.74050 15.87462 0.158416 -0.057744 0.032238
10.93506 9.51604 5.79554 -0.057312 0.051951 0.002229
8.81137 10.74635 5.90099 0.012136 0.096552 0.026498
10.95061 8.49746 15.77616 -0.204409 -0.002877 0.031889
12.37806 10.94412 15.74978 -0.053853 0.015391 0.016582
10.22761 8.29074 5.92970 0.037520 -0.041927 0.006417
12.36720 8.50056 15.77487 0.180187 -0.080895 0.038079
10.22898 10.74448 5.93569 0.014746 -0.004397 -0.008175
8.80839 8.29268 5.92069 -0.011973 0.021998 -0.015711
10.95466 10.93834 15.75638 0.031410 0.099588 0.005225
12.35296 11.90755 6.37311 -0.043294 0.019815 -0.018818
10.23812 7.33786 15.35419 0.054558 0.058278 0.076724
8.82961 12.14270 15.35889 0.010873 -0.350754 0.101381
10.93358 7.13000 6.35977 -0.054153 0.010979 -0.017202
8.81891 7.34317 15.34681 -0.057649 0.069826 0.049351
10.93379 11.90683 6.36503 -0.020217 0.040173 -0.008951
12.34993 7.12769 6.36200 0.058942 -0.031293 0.007314
10.24020 12.08765 15.32751 0.225104 0.197838 -0.151418
8.80747 12.98377 6.91975 0.041948 -0.108711 -0.107424
10.94407 6.30202 14.68690 0.005111 -0.160098 -0.099096
12.37062 13.09683 14.61958 -0.008902 0.004291 -0.109388
10.22600 6.11020 7.05689 0.045032 -0.031055 0.020396
12.36435 6.29852 14.68652 -0.031291 0.199108 0.189580
10.22461 12.97304 6.98103 -0.030474 0.121666 0.079233
8.80828 6.11516 7.05622 -0.047080 0.016856 -0.016607
10.96189 13.08178 14.60872 0.072633 -0.321594 0.266849
12.32901 13.90805 7.80782 0.120155 -0.069291 0.000280
10.23485 5.44911 13.78951 0.089122 0.080309 0.131920
8.85201 14.12313 13.80507 -0.250962 -0.295834 -0.079661
10.93347 5.29230 7.98486 -0.016404 0.012872 -0.019006
8.81829 5.45053 13.79190 -0.056855 -0.132884 -0.130257
10.92211 13.90927 7.80579 0.050370 0.069410 0.099769
12.35298 5.28916 7.98525 0.017980 -0.015843 0.020289
10.24832 13.93141 13.70380 0.168694 0.402618 -0.271614
8.75928 14.60279 8.85197 -0.116766 0.321157 0.421668
10.94152 4.83667 12.71853 -0.037417 -0.036245 -0.031097
12.35572 14.54146 12.61851 0.312261 0.026528 -0.330394
10.22843 4.73268 9.08732 0.032882 -0.018584 0.031543
12.35931 4.83732 12.71987 0.041744 -0.011871 0.036480
10.21780 14.75737 8.80275 0.157471 -0.000495 -0.020801
8.81057 4.73592 9.08716 -0.034596 0.007380 -0.033290
10.94071 14.54951 12.58336 -0.230139 -0.002767 0.291258
12.33931 15.01651 10.10136 -0.145645 -0.258796 0.045577
10.23312 4.49885 11.52982 0.001859 -0.013693 0.008903
8.79170 15.00248 11.39411 -0.376425 -0.009177 -0.271934
10.93767 4.46117 10.29497 -0.036939 -0.000697 -0.065259
8.81395 4.49828 11.52991 -0.004872 -0.015732 -0.056375
10.91128 14.99623 10.09405 0.072905 0.291808 0.184813
12.35544 4.46014 10.29579 0.049094 -0.005235 0.009615
10.23864 15.03592 11.40539 0.311575 0.008817 0.030950
16.59219 9.51561 5.78447 0.026280 -0.021597 -0.006976
14.50207 9.73805 15.88390 0.068239 -0.017175 0.021117
13.08435 9.72470 15.90085 -0.134438 0.098188 0.038083
15.17633 9.51771 5.80199 -0.011296 0.007074 -0.016852
13.05639 10.74257 5.96225 -0.011816 -0.046267 -0.042428
15.20292 8.51243 15.75840 0.130000 -0.271570 -0.054610
16.62925 10.97273 15.67743 -0.135868 -0.063043 0.037945
14.47351 8.29031 5.94170 0.016681 -0.036451 0.002438
16.62347 8.51180 15.74609 -0.115548 0.328415 0.063183
14.47053 10.74577 5.95700 -0.006870 -0.015819 -0.025102
13.05587 8.28924 5.94182 -0.017062 0.009139 -0.003751
15.21169 10.96339 15.70132 -0.158431 0.089652 -0.016748
16.59361 11.91000 6.34613 -0.105962 -0.051434 -0.021458
14.49515 7.33766 15.35569 -0.140002 0.289539 0.160876
13.08812 12.09730 15.30491 -0.139692 -0.122623 0.044225
15.18208 7.12874 6.36220 -0.047447 0.009833 -0.011827
13.07423 7.33903 15.35991 -0.022886 -0.206262 -0.074608
15.17316 11.91578 6.36133 0.032873 0.039497 0.019861
16.59875 7.13027 6.35748 0.032429 -0.040765 0.008005
14.50136 12.11321 15.26813 0.286036 -0.021402 -0.007185
13.05523 12.97369 6.99505 -0.159363 0.215474 0.216146
15.19624 6.30172 14.68956 0.034474 -0.111237 -0.059039
16.62225 13.15304 14.53412 -0.213166 -0.255422 0.137204
14.47643 6.10530 7.05802 0.043687 -0.003498 -0.002198
16.61478 6.30241 14.68810 -0.004941 -0.035965 0.007725
14.47304 12.98080 6.99648 0.026496 -0.063979 -0.004786
13.05877 6.10489 7.05749 -0.048013 0.012588 -0.016217
15.20562 13.13404 14.54772 0.020856 0.097244 -0.103633
16.60275 13.85209 7.86962 0.050685 -0.015455 -0.020980
14.48619 5.44994 13.79594 0.054269 -0.035189 -0.010578
13.07571 13.97011 13.71969 -0.216544 0.095390 -0.065510
15.18479 5.28983 7.98548 -0.001242 0.006655 -0.007062
13.06890 5.45006 13.79410 -0.029677 -0.093811 -0.085082
15.18632 13.89042 7.84419 -0.164909 0.030187 0.123251
16.60469 5.29390 7.98538 0.011153 -0.018414 0.030522
14.49646 13.97160 13.64241 0.254489 -0.004861 0.119689
13.03489 14.71398 8.81299 -0.108504 -0.134041 -0.108539
15.19073 4.83526 12.72314 -0.007353 -0.043654 -0.075267
16.60357 14.62629 12.55283 -0.026251 -0.002141 0.181092
14.47962 4.72870 9.08776 0.039880 -0.020291 0.044135
16.60896 4.83309 12.72246 0.042107 0.019450 0.064418
14.47375 14.61627 8.84808 0.187212 0.083462 0.227272
13.06146 4.72838 9.08786 -0.037189 0.001616 -0.017494
15.19323 14.59727 12.55440 0.077647 0.147311 0.139643
16.61095 14.95350 10.09543 0.129274 0.103409 0.028976
14.48313 4.49795 11.53196 0.006797 0.002818 0.042134
13.04114 15.03789 11.41805 -0.078052 -0.293820 0.111725
15.18825 4.45940 10.29660 -0.032779 0.005880 -0.057198
13.06342 4.49857 11.53209 0.016905 -0.020602 -0.082311
15.17065 15.02826 10.07002 -0.067183 0.162854 -0.028150
16.60643 4.46056 10.29605 0.041536 -0.000277 0.020546
14.48273 15.04015 11.37088 0.187137 0.029131 -0.043841
7.43127 17.90733 8.99766 -0.192480 -0.588070 0.162400
9.56531 18.41295 9.41788 0.511293 -0.254146 0.235560
8.35253 17.13351 11.16442 -0.535396 0.117047 0.571035
4.44324 15.79536 15.31174 0.043245 0.122461 -0.065119
8.48777 16.99370 13.72509 -0.404233 -0.366801 -0.320391
6.26951 17.68622 13.01639 -0.206290 0.017069 -0.192106
3.39274 16.87798 9.72268 0.370844 -0.117186 0.326868
5.06936 18.65247 9.18369 0.140606 -0.442904 -0.059216
4.24676 18.50417 11.43463 0.039719 0.663959 -0.066273
5.72206 16.69560 10.70971 0.134836 0.022819 0.159052
3.97498 16.81858 13.31264 0.175762 -0.179783 0.061730
10.56248 17.00026 12.39077 -0.054442 -0.427413 -0.293600
11.81271 17.02510 10.04598 0.101798 0.408039 -0.261632
2.08038 17.15042 11.88352 0.070094 0.001896 0.052495
8.16927 16.11253 7.40400 0.085947 0.252330 0.291620
5.64904 16.27989 8.04641 0.105374 0.144966 0.390486
10.40637 16.73586 7.89240 0.276459 -0.304027 -0.137671
12.93301 16.62805 7.91338 -0.141225 -0.116489 -0.210295
6.73464 16.32243 15.37438 -0.032371 -0.439492 -0.935211
12.99892 16.99424 12.18725 0.005711 0.408020 0.006995
9.81737 15.51800 15.12592 -0.598873 0.328662 -0.152148
12.01394 15.97680 14.25982 0.773558 0.015655 -0.834837
7.96758 14.70423 16.40590 -0.301109 0.463350 0.063945
14.32375 17.09432 10.10496 -0.073184 0.090384 -0.111802
-----------------------------------------------------------------------------------
total drift: 0.073045 0.089570 0.094648
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2065.2027841074 eV
energy without entropy= -2065.2421651362 energy(sigma->0) = -2065.21591112
d Force = 0.2281460E+00[ 0.192E+00, 0.264E+00] d Energy = 0.2288694E+00-0.723E-03
d Force =-0.6352869E+02[-0.636E+02,-0.635E+02] d Ewald =-0.6352854E+02-0.155E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.228869 1 .order -0.228146 -0.264181 -0.192111
(g-gl).g = 0.116E+01 g.g = 0.118E+01 gl.gl = 0.105E+01
g(Force) = 0.118E+01 g(Stress)= 0.000E+00 ortho =-0.846E-02
gamma = 1.09894
trial = 0.22590
opt step = 0.72998 (harmonic = 0.82807) maximal distance =0.09732314
next E = -2065.425154 (d E = -0.45124)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.1101280E+00 (-0.1519253E+02)
number of electron 1023.9999522 magnetization
augmentation part 87.8375917 magnetization
free energy = -0.206531291616E+04 energy without entropy= -0.206537242174E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.7050624E+00 (-0.3005401E+00)
number of electron 1023.9999523 magnetization
augmentation part 87.8909628 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1749
0.1749
free energy = -0.206601797856E+04 energy without entropy= -0.206601211415E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.5151819E+00 (-0.1865957E+00)
number of electron 1023.9999522 magnetization
augmentation part 87.7967276 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3815
0.6226 0.1403
free energy = -0.206550279667E+04 energy without entropy= -0.206557366041E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.5394888E-01 (-0.5711352E-01)
number of electron 1023.9999522 magnetization
augmentation part 87.8257842 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5841
1.4466 0.1836 0.1221
free energy = -0.206555674555E+04 energy without entropy= -0.206560852472E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.8393490E-01 (-0.3417016E-01)
number of electron 1023.9999522 magnetization
augmentation part 87.8513537 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5934
1.7512 0.3315 0.1706 0.1204
free energy = -0.206547281065E+04 energy without entropy= -0.206553174925E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.1058259E-01 (-0.1836659E-01)
number of electron 1023.9999523 magnetization
augmentation part 87.8258207 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6698
2.0842 0.8008 0.1924 0.1174 0.1543
free energy = -0.206546222805E+04 energy without entropy= -0.206553676962E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.1656195E-01 (-0.1814754E-01)
number of electron 1023.9999523 magnetization
augmentation part 87.7833022 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6449
2.2702 0.9609 0.2239 0.1718 0.1147 0.1280
free energy = -0.206547879001E+04 energy without entropy= -0.206551120143E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.3813030E-01 (-0.1097288E-01)
number of electron 1023.9999522 magnetization
augmentation part 87.8306877 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5904
2.2965 0.9806 0.2656 0.1971 0.1515 0.1139 0.1277
free energy = -0.206544065971E+04 energy without entropy= -0.206550978354E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.6457874E-02 (-0.1848078E-02)
number of electron 1023.9999522 magnetization
augmentation part 87.8186069 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5962
2.3026 0.9296 0.7368 0.2374 0.1762 0.1542 0.1211 0.1113
free energy = -0.206543420183E+04 energy without entropy= -0.206549340597E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.4029695E-03 (-0.6877267E-03)
number of electron 1023.9999522 magnetization
augmentation part 87.8253590 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6302
2.3381 1.1660 1.1660 0.2516 0.2055 0.1666 0.1466 0.1206 0.1108
free energy = -0.206543460480E+04 energy without entropy= -0.206549631715E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.1068183E-02 (-0.3533969E-03)
number of electron 1023.9999522 magnetization
augmentation part 87.8331854 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6053
2.3470 1.2116 1.2116 0.3037 0.2542 0.1843 0.1669 0.1424 0.1206 0.1110
free energy = -0.206543353662E+04 energy without entropy= -0.206549645404E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.1395356E-03 (-0.1278279E-03)
number of electron 1023.9999522 magnetization
augmentation part 87.8281615 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6362
2.4084 1.3212 1.3212 0.7982 0.2569 0.2031 0.1724 0.1109 0.1204 0.1502
0.1356
free energy = -0.206543339708E+04 energy without entropy= -0.206549502385E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) :-0.5113475E-04 (-0.8337015E-04)
number of electron 1023.9999522 magnetization
augmentation part 87.8148997 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6222
2.4442 1.5222 1.2629 0.9051 0.2561 0.2152 0.1911 0.1665 0.1461 0.1109
0.1203 0.1264
free energy = -0.206543344822E+04 energy without entropy= -0.206549506565E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) : 0.1121495E-03 (-0.5277449E-04)
number of electron 1023.9999522 magnetization
augmentation part 87.8171378 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6159
2.4512 1.6719 1.2282 0.9705 0.3940 0.2622 0.2050 0.1744 0.1556 0.1427
0.1108 0.1209 0.1190
free energy = -0.206543333607E+04 energy without entropy= -0.206549527250E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.1375668E-04 (-0.1305231E-04)
number of electron 1023.9999522 magnetization
augmentation part 87.8232431 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6204
2.4595 1.8521 1.1161 1.0640 0.6694 0.2683 0.2396 0.2034 0.1723 0.1533
0.1400 0.1108 0.1205 0.1161
free energy = -0.206543332231E+04 energy without entropy= -0.206549499447E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.1216791E-04 (-0.4016842E-05)
number of electron 1023.9999522 magnetization
augmentation part 87.8264700 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6293
2.4346 2.0686 1.1166 1.1166 0.8654 0.3630 0.2595 0.2117 0.1924 0.1708
0.1522 0.1397 0.1108 0.1205 0.1164
free energy = -0.206543333448E+04 energy without entropy= -0.206549527847E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1852184E-04 (-0.2255725E-05)
number of electron 1023.9999522 magnetization
augmentation part 87.8246733 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6255
2.4576 2.1413 1.1632 1.1632 0.9164 0.4612 0.2727 0.2454 0.2039 0.1755
0.1702 0.1512 0.1394 0.1108 0.1205 0.1161
free energy = -0.206543335300E+04 energy without entropy= -0.206549517244E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1119667E-04 (-0.7592408E-06)
number of electron 1023.9999522 magnetization
augmentation part 87.8230629 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6427
2.5593 2.0633 1.2368 1.2368 0.9224 0.8463 0.3842 0.2582 0.2353 0.2034
0.1757 0.1655 0.1513 0.1394 0.1108 0.1205 0.1162
free energy = -0.206543336420E+04 energy without entropy= -0.206549515182E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.2190984E-04 (-0.4015186E-06)
number of electron 1023.9999522 magnetization
augmentation part 87.8235082 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6445
2.6222 2.0220 1.3564 1.3564 0.9751 0.9751 0.4023 0.2613 0.2496 0.2052
0.1983 0.1742 0.1646 0.1512 0.1394 0.1108 0.1205 0.1162
free energy = -0.206543338611E+04 energy without entropy= -0.206549516574E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1586698E-04 (-0.2996436E-06)
number of electron 1023.9999522 magnetization
augmentation part 87.8236173 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6472
2.6142 2.1230 1.4081 1.4081 0.9719 0.9719 0.5366 0.3921 0.2600 0.2419
0.2049 0.1894 0.1737 0.1639 0.1511 0.1394 0.1108 0.1205 0.1162
free energy = -0.206543340197E+04 energy without entropy= -0.206549521306E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1487576E-04 (-0.1526034E-06)
number of electron 1023.9999522 magnetization
augmentation part 87.8236534 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6679
2.5264 2.5264 1.4801 1.4801 1.0285 1.0285 0.8124 0.4038 0.2597 0.2467
0.2116 0.2032 0.1108 0.1205 0.1162 0.1394 0.1512 0.1788 0.1710 0.1621
free energy = -0.206543341685E+04 energy without entropy= -0.206549523106E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.2292162E-04 (-0.2181988E-06)
number of electron 1023.9999522 magnetization
augmentation part 87.8236399 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6620
2.5964 2.5964 1.4956 1.4956 1.0539 1.0539 0.8250 0.4037 0.3299 0.2632
0.2451 0.2075 0.1981 0.1108 0.1205 0.1162 0.1394 0.1747 0.1511 0.1659
0.1589
free energy = -0.206543343977E+04 energy without entropy= -0.206549524071E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.9885778E-05 (-0.7216090E-07)
number of electron 1023.9999522 magnetization
augmentation part 87.8236399 magnetization
free energy = -0.206543344966E+04 energy without entropy= -0.206549525094E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
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6 -57.8187 7 -57.8500 8 -57.8499 9 -57.8355 10 -57.8458
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21 -57.8569 22 -57.8160 23 -57.9762 24 -57.8370 25 -57.8322
26 -57.8462 27 -57.8360 28 -57.9002 29 -57.9449 30 -57.8222
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171 -57.8871 172 -57.8474 173 -57.8654 174 -57.8742 175 -57.8489
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206 -58.3022 207 -57.8362 208 -58.4636 209 -70.8563 210 -70.5489
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216 -70.5488 217 -70.6305 218 -71.1271 219 -70.9884 220 -70.4699
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226 -70.0945 227 -70.8351 228 -70.5890 229 -70.6991 230 -70.2070
231 -70.4290 232 -70.1012
E-fermi : -2.2773 XC(G=0): -2.7092 alpha+bet : -2.4308
Fermi energy: -2.2772890293
k-point 1 : 0.0000 0.0000 0.0000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 515.47584 515.47584 515.47584
Ewald 291136.93629-88814.74022 59184.83414 -617.18555 1748.69928 -685.21632
Hartree290247.54722-70947.41862 78766.79105 -548.40867 1662.07820 -581.69684
E(xc) -3999.32699 -4045.38836 -4057.46283 -0.66330 1.63417 -0.58087
Local ************147190.77539************ 1159.50360 -3400.04827 1269.52781
n-local -523.70207 -581.68662 -527.37166 1.01415 -15.83120 -6.73105
augment 997.87770 1037.23121 1025.66875 4.09943 5.24705 3.21730
Kinetic 14842.61438 15630.57107 15731.32149 4.85138 -4.41113 -2.15110
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 62.3415113 -15.1803004 -34.9456468 3.2110483 -2.6319078 -3.6310722
in kB 8.9021530 -2.1676946 -4.9901179 0.4585266 -0.3758274 -0.5185046
external PRESSURE = 0.5814468 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 11220.00
direct lattice vectors reciprocal lattice vectors
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0.000000000 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.693E+00 0.472E+03 0.387E+02 -.660E+00 -.472E+03 -.387E+02 -.634E-01 0.233E+00 -.216E-01 -.804E-05 0.375E-04 0.476E-04
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-----------------------------------------------------------------------------------------------
-.362E+00 -.119E+03 -.116E+02 -.313E-11 -.455E-12 -.767E-12 0.444E+00 0.119E+03 0.117E+02 -.723E-02 -.286E-02 0.181E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84493 9.50648 5.72735 -0.000868 -0.022828 -0.027809
1.74471 9.75887 15.83525 0.131965 -0.330528 0.008324
0.32984 9.75029 15.84786 -0.136118 -0.070910 -0.001910
2.42514 9.50974 5.74029 -0.100131 -0.007140 -0.006766
0.29548 10.74490 5.91778 -0.077055 -0.056192 -0.015581
2.45035 8.52153 15.72530 -0.266897 0.210643 0.042681
3.86291 10.98009 15.66439 0.078827 0.019195 -0.038943
1.72238 8.28460 5.90673 -0.057567 -0.010068 -0.003802
3.86457 8.52830 15.72331 0.018384 -0.204628 -0.024779
1.71199 10.73700 5.88999 -0.012045 -0.113656 -0.050172
0.30124 8.28652 5.92042 0.020638 0.073957 -0.021501
2.44856 10.98242 15.66380 -0.150707 0.036871 -0.031231
3.83445 11.89078 6.27548 0.075013 0.139811 0.115810
1.74175 7.34697 15.34006 0.034628 0.019915 0.012725
0.32951 12.12868 15.22669 -0.233304 -0.113111 0.014645
2.43112 7.12990 6.34454 0.018631 -0.009223 -0.002879
0.32601 7.33651 15.34387 -0.175048 0.579359 0.272823
2.41451 11.89483 6.30008 0.076809 0.119610 0.049970
3.85069 7.13238 6.34141 0.005750 -0.106915 0.048483
1.74158 12.14039 15.22955 0.192556 0.100499 -0.068792
0.29569 12.95078 7.00329 0.088388 0.106922 0.094667
2.44134 6.30199 14.68036 0.280398 0.036799 0.066688
3.85808 13.23453 14.66276 -0.069214 -0.072640 0.088881
1.72704 6.11321 7.05335 0.035003 -0.043915 0.037911
3.86396 6.30517 14.67904 -0.117841 -0.039820 -0.028494
1.71316 12.92791 6.98935 0.109114 0.076996 0.111937
0.30913 6.10926 7.05620 -0.007556 0.039696 -0.048635
2.44170 13.20737 14.58575 -0.002140 -0.056662 0.070545
3.83819 13.76332 7.85659 -0.160483 -0.160594 -0.334441
1.73618 5.44668 13.79532 -0.027908 -0.087341 -0.065851
0.32125 14.01236 13.63317 -0.159108 -0.021697 -0.027334
2.43435 5.30054 7.98589 0.056089 0.041026 -0.060136
0.31861 5.44773 13.79665 -0.024198 -0.154240 -0.151930
2.42991 13.77449 7.87917 -0.246878 -0.040369 -0.015561
3.85507 5.30401 7.98505 -0.049250 -0.023559 0.039221
1.73316 14.06931 13.67927 -0.049188 -0.024709 -0.058077
0.31253 14.51653 8.92205 -0.090853 0.043124 0.097330
2.44075 4.83068 12.72234 0.034991 -0.044509 -0.068449
3.89679 14.82385 12.67193 0.013172 -0.208478 0.260393
1.73101 4.73734 9.08701 -0.007528 -0.034113 0.094055
3.86011 4.82944 12.71990 -0.086135 -0.023569 0.004035
1.72859 14.45359 8.92874 -0.096720 -0.009354 0.048926
0.31243 4.73339 9.08830 0.002808 0.009945 -0.024971
2.43346 14.76399 12.63641 0.160184 0.026494 -0.009908
3.87255 14.80179 10.11953 -0.167792 0.082831 0.266153
1.73451 4.49630 11.53177 -0.069602 0.002619 0.033159
0.30923 15.02237 11.36130 -0.191586 -0.014953 -0.188403
2.43868 4.46349 10.29583 -0.015760 0.004052 -0.083453
0.31324 4.49646 11.53288 0.059961 -0.015367 -0.079413
2.43727 14.87997 10.09938 0.369838 -0.000763 -0.069815
3.85646 4.46428 10.29455 0.007914 -0.004992 0.001357
1.74976 15.07059 11.38288 -0.197376 -0.025326 -0.014633
8.10209 9.51517 5.75763 0.119566 0.094948 -0.002941
5.98453 9.75183 15.83528 0.088789 -0.067858 -0.016305
4.56519 9.75423 15.83186 0.091313 0.075932 -0.019339
6.68287 9.51320 5.73770 -0.075781 0.080092 -0.011247
4.55080 10.73315 5.85024 -0.032678 0.208895 0.032833
6.69304 8.51918 15.73064 -0.106576 -0.015501 -0.018497
8.11561 10.97253 15.71660 -0.148786 -0.338048 0.096692
5.97659 8.28906 5.89767 0.001305 -0.051780 0.008152
8.10890 8.51374 15.74218 0.095878 -0.049716 -0.002494
5.97187 10.74439 5.85284 0.086753 -0.048811 -0.015732
4.55504 8.28436 5.89193 -0.000638 -0.041054 -0.004008
6.68925 10.97066 15.68713 0.055074 0.195570 0.052148
8.10656 11.92882 6.28299 -0.062788 -0.181313 -0.042206
5.98731 7.34911 15.33460 -0.032724 0.071726 0.057595
4.56250 12.14850 15.26523 0.093416 0.182208 0.045739
6.68339 7.13562 6.34744 -0.024608 -0.037645 0.012143
4.56898 7.35192 15.33324 0.026092 -0.024889 0.002479
6.67480 11.91827 6.25387 0.059484 0.054183 0.045236
8.10137 7.13474 6.35312 -0.003377 -0.068684 0.020075
5.98802 12.15295 15.30106 -0.075670 0.022799 0.205629
4.53767 12.92800 6.94475 0.023717 -0.092206 0.042171
6.69177 6.30357 14.67970 0.107580 -0.038839 0.008904
8.13468 13.29540 14.79983 -0.052389 -0.049472 0.036611
5.97699 6.11890 7.05355 0.025291 -0.029840 0.025957
8.11204 6.30179 14.68210 -0.035729 -0.032511 -0.011934
5.96183 12.95493 6.90665 -0.128885 -0.129065 -0.105815
4.55866 6.11700 7.05263 -0.022624 0.048761 -0.042248
6.70312 13.26513 14.77094 0.025156 -0.197090 0.041268
8.09174 13.91947 7.74049 -0.049707 0.120589 0.085557
5.98584 5.44770 13.79206 -0.019793 -0.126373 -0.142424
4.57927 14.23316 13.88865 0.022785 0.176077 -0.163394
6.68308 5.30347 7.98567 0.048220 0.036541 -0.050106
4.56750 5.44425 13.78920 0.055817 0.076969 0.130946
6.66389 13.85056 7.75752 -0.024213 0.052688 0.129213
8.10343 5.30074 7.98548 -0.050577 -0.020203 0.027916
6.03227 14.14140 13.84273 -0.294517 0.030401 0.257457
4.55010 14.44664 8.88324 0.224419 0.138519 0.039742
6.69111 4.83068 12.71674 0.018779 0.050689 0.150851
8.11817 14.76937 12.69347 -0.017063 -0.162197 0.428896
5.97968 4.74066 9.08672 -0.020203 -0.023960 0.058705
8.10989 4.83355 12.71901 -0.031931 -0.062898 -0.086568
5.98577 14.39991 8.90608 0.212379 0.009645 0.543854
4.56113 4.74072 9.08733 0.017146 0.006192 -0.019813
6.71861 14.51468 12.66782 0.098954 -0.059551 -0.103091
8.11079 14.70725 10.15172 -0.365305 0.090022 -0.250895
5.98402 4.49656 11.52965 -0.081773 -0.018796 -0.036362
4.61163 14.81576 11.39110 -0.295627 -0.009606 -0.207417
6.68785 4.46466 10.29383 -0.028874 -0.002978 -0.073569
4.56327 4.49565 11.53053 0.073239 -0.025546 -0.080439
6.70211 14.55829 10.17370 0.315185 0.076561 -0.301141
8.10533 4.46370 10.29352 0.031349 -0.009881 0.023919
6.01786 14.61252 11.43142 -0.148258 0.032180 -0.281383
12.35162 9.51557 5.80652 -0.017948 -0.037681 -0.015622
10.23994 9.72219 15.90856 -0.087655 -0.026143 0.047544
8.81917 9.73661 15.87674 -0.059453 0.144086 0.009655
10.93483 9.51476 5.79529 -0.004328 0.087731 0.009683
8.81165 10.74544 5.89938 -0.026677 0.165825 0.083081
10.94859 8.49777 15.78033 -0.032168 -0.207297 -0.008117
12.37805 10.94064 15.75295 -0.296397 0.041950 0.055276
10.22809 8.28895 5.92977 -0.024935 0.013027 -0.006174
12.36760 8.49857 15.77855 0.050441 -0.094139 0.025543
10.23005 10.74487 5.93562 -0.063134 -0.040025 -0.021434
8.80777 8.29097 5.92081 0.033656 0.029854 -0.023684
10.95453 10.93371 15.76153 -0.031177 0.378722 -0.093035
12.35405 11.90677 6.36974 -0.135046 0.193049 0.085433
10.23931 7.33626 15.35783 -0.048531 0.002532 0.020526
8.82687 12.13745 15.36485 0.209133 0.216889 -0.165949
10.93274 7.12917 6.35951 0.036804 -0.013213 -0.006405
8.81789 7.34090 15.34837 0.030875 0.048039 0.039778
10.93397 11.90826 6.36337 -0.039719 0.117103 0.039300
12.35062 7.12697 6.36176 -0.021491 -0.049053 0.017663
10.24128 12.09201 15.32548 0.148786 -0.412291 0.150028
8.80694 12.98524 6.92177 0.083628 -0.093812 -0.154888
10.94279 6.29758 14.68621 0.126549 0.035056 0.064150
12.37301 13.09456 14.61787 -0.236974 -0.298274 0.143725
10.22623 6.10967 7.05744 0.008377 -0.022948 0.004813
12.36515 6.29834 14.68920 -0.059142 -0.100803 -0.080770
10.22303 12.97844 6.98002 0.092936 0.043342 0.080433
8.80810 6.11515 7.05648 -0.022078 -0.002658 -0.010649
10.96389 13.06832 14.61045 0.150289 0.319206 -0.191223
12.32769 13.91070 7.81127 0.125580 -0.101640 -0.046722
10.23511 5.44849 13.79091 0.074327 -0.081212 -0.087795
8.85217 14.13814 13.81779 -0.100138 -0.558039 -0.339103
10.93276 5.29206 7.98514 0.064908 0.017638 -0.036936
8.81801 5.44679 13.78906 -0.035211 0.034203 0.098489
10.91952 13.91693 7.80696 0.129403 -0.039949 0.063537
12.35380 5.28893 7.98540 -0.057391 -0.027491 0.032906
10.25666 13.94694 13.71016 -0.076268 0.090720 -0.017334
8.76104 14.61454 8.84591 -0.124875 0.357323 0.651135
10.94188 4.83399 12.71547 -0.032831 0.054639 0.164669
12.35537 14.55568 12.61630 0.202206 -0.405398 -0.187985
10.22901 4.73239 9.08681 -0.020535 -0.030192 0.063032
12.36036 4.83586 12.71888 -0.016696 -0.044126 -0.020279
10.22165 14.76324 8.80551 0.040096 0.027952 0.035324
8.81023 4.73572 9.08662 0.017994 0.000921 -0.021605
10.93548 14.55872 12.58443 0.166195 0.030630 0.296772
12.34197 15.03268 10.10294 -0.266664 -0.554678 0.078444
10.23396 4.49798 11.52880 -0.073575 -0.020292 -0.003584
8.78175 15.00999 11.40503 0.053465 0.056894 -0.553488
10.93771 4.46107 10.29468 -0.006174 -0.007904 -0.106071
8.81362 4.49763 11.52903 0.037978 -0.014367 -0.032361
10.90836 15.01721 10.10011 0.216903 0.161754 0.084345
12.35581 4.46021 10.29573 0.026821 -0.011564 0.001341
10.23787 15.04907 11.41330 -0.054148 0.040768 -0.129621
16.59199 9.51501 5.78379 0.050271 -0.046847 -0.003682
14.50300 9.73935 15.88591 -0.173520 -0.205034 0.025968
13.08023 9.72376 15.90436 0.232757 -0.047862 0.046081
15.17659 9.51634 5.80104 -0.034695 0.073359 -0.015524
13.05598 10.74219 5.96034 0.060636 -0.047426 -0.044769
15.20297 8.50909 15.75875 0.045217 0.009719 0.004458
16.62578 10.97263 15.67851 0.085453 -0.021574 0.004387
14.47428 8.28958 5.94122 -0.049624 -0.058739 0.006527
16.62046 8.51617 15.74807 0.228823 -0.242441 -0.094830
14.47036 10.74574 5.95525 -0.006014 -0.053879 -0.025792
13.05502 8.28821 5.94165 0.075805 0.037328 -0.010723
15.20805 10.96386 15.70182 0.060462 -0.020951 0.027484
16.59215 11.90903 6.34574 -0.073324 -0.044969 -0.018459
14.49374 7.33844 15.35816 0.035616 -0.090055 -0.055138
13.08337 12.09154 15.31012 0.206058 0.111421 -0.123240
15.18185 7.12788 6.36196 -0.002728 0.017404 -0.015401
13.07311 7.33467 15.36036 0.045112 -0.009817 0.030803
15.17244 11.91589 6.36086 0.049092 -0.047978 -0.028965
16.59939 7.12935 6.35728 -0.011853 -0.051570 0.017205
14.50143 12.10965 15.27069 0.018171 0.185583 -0.097465
13.05253 12.97648 6.99621 -0.036354 0.070285 0.133919
15.20025 6.29509 14.68563 -0.282346 0.281347 0.240974
16.62020 13.14799 14.53409 -0.098879 0.053074 -0.119113
14.47686 6.10493 7.05833 0.008940 -0.019288 0.009216
16.61513 6.30033 14.68741 0.055633 -0.156544 -0.071931
14.47399 12.97846 6.99571 -0.211961 0.059123 0.103234
13.05844 6.10417 7.05799 0.003672 0.034091 -0.041996
15.20341 13.13463 14.54723 -0.003499 -0.006065 -0.024717
16.60120 13.85258 7.86913 -0.100949 0.042955 0.065895
14.48677 5.44905 13.79532 0.105931 -0.136905 -0.120238
13.06946 13.97479 13.72673 -0.033892 0.223304 -0.357895
15.18453 5.28945 7.98630 0.050891 0.034292 -0.056043
13.07140 5.44549 13.78969 -0.187582 0.147989 0.222518
15.18066 13.88853 7.84631 0.032111 0.084381 0.222012
16.60549 5.29398 7.98542 -0.043359 -0.045834 0.066548
14.49521 13.97705 13.64602 0.220752 -0.020120 0.147165
13.03126 14.70956 8.82064 -0.022711 -0.122534 -0.223768
15.19117 4.83441 12.72220 0.013281 -0.049660 -0.062646
16.60102 14.62888 12.55303 0.036880 0.006397 0.195135
14.48015 4.72851 9.08749 0.002573 -0.036256 0.093295
16.60947 4.83263 12.72256 0.028441 0.014486 0.049490
14.46902 14.61706 8.85361 0.244674 0.078322 0.160709
13.06127 4.72802 9.08788 0.006890 0.004919 -0.030700
15.19054 14.60858 12.56136 0.079980 0.131798 0.111205
16.60882 14.96405 10.09669 0.100713 0.103852 0.048818
14.48380 4.49778 11.53218 -0.023349 -0.003972 0.008545
13.04380 15.03843 11.41790 -0.199601 -0.098159 0.103363
15.18852 4.45962 10.29689 -0.031321 0.001579 -0.083031
13.06333 4.49825 11.53131 0.074096 -0.035756 -0.099694
15.16358 15.05146 10.07453 0.098063 0.034212 -0.107467
16.60661 4.46078 10.29624 0.038818 -0.003256 0.029364
14.47783 15.06230 11.38003 0.420826 -0.077101 -0.096101
7.43077 17.87617 9.01466 -0.081269 -0.354048 -0.156786
9.57219 18.37120 9.40978 0.562305 -0.009090 0.425000
8.31918 17.14963 11.16745 -0.155144 -0.094783 0.871417
4.41460 15.79783 15.32673 -0.005263 0.080249 -0.305651
8.44484 16.96872 13.75663 -0.339525 -0.044926 -0.740890
6.25726 17.70577 13.02709 -0.103542 0.133825 -0.161742
3.41215 16.88210 9.73628 0.085006 -0.273844 0.328435
5.06284 18.61571 9.17273 0.173252 -0.021064 -0.160726
4.26278 18.52166 11.43091 0.014610 0.804798 -0.136828
5.73519 16.70597 10.72758 -0.046374 -0.152600 0.281054
3.99533 16.82555 13.28704 0.035341 -0.302153 0.423682
10.55232 16.98220 12.38559 -0.054194 -0.409537 -0.274010
11.86098 17.02084 10.03991 -0.258983 0.670031 -0.604644
2.09276 17.14554 11.89049 0.055334 -0.025718 0.027911
8.17834 16.11822 7.40641 0.112256 0.168549 0.218778
5.64666 16.28268 8.06711 0.055817 0.155100 0.144558
10.42704 16.73163 7.89317 0.220768 -0.317849 -0.244206
12.94528 16.60337 7.87734 -0.183106 -0.138070 -0.009399
6.69650 16.29529 15.35828 -0.160649 -0.315763 -0.824804
12.99588 17.00963 12.16137 0.279495 0.439615 0.081689
9.77656 15.53765 15.06969 -0.120053 0.290216 0.213722
12.08115 15.94717 14.21567 0.575432 0.297572 -0.568363
7.95848 14.71227 16.39133 -0.358890 0.352048 0.160853
14.35634 17.10612 10.07427 -0.158489 0.078080 0.001799
-----------------------------------------------------------------------------------
total drift: 0.074968 0.094491 0.097303
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2065.4334496580 eV
energy without entropy= -2065.4952509350 energy(sigma->0) = -2065.45405008
d Force = 0.2238742E+00[ 0.191E-01, 0.429E+00] d Energy = 0.2306656E+00-0.679E-02
d Force =-0.1419799E+03[-0.142E+03,-0.142E+03] d Ewald =-0.1419801E+03 0.224E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.1796499E+00 (-0.3098231E+01)
number of electron 1023.9999549 magnetization
augmentation part 87.8009747 magnetization
free energy = -0.206561308970E+04 energy without entropy= -0.206568297305E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.1356984E+00 (-0.5916471E-01)
number of electron 1023.9999548 magnetization
augmentation part 87.8416626 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1702
0.1702
free energy = -0.206574878811E+04 energy without entropy= -0.206577852590E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) : 0.9788123E-01 (-0.2570448E-01)
number of electron 1023.9999549 magnetization
augmentation part 87.8083012 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3980
0.6595 0.1364
free energy = -0.206565090688E+04 energy without entropy= -0.206572656458E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.9322028E-02 (-0.8786404E-02)
number of electron 1023.9999548 magnetization
augmentation part 87.8071024 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5696
1.3986 0.1887 0.1216
free energy = -0.206566022891E+04 energy without entropy= -0.206571943132E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.1522052E-01 (-0.6442440E-02)
number of electron 1023.9999549 magnetization
augmentation part 87.8016100 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5982
1.7344 0.3715 0.1672 0.1195
free energy = -0.206564500839E+04 energy without entropy= -0.206570668857E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.8762348E-03 (-0.3725683E-02)
number of electron 1023.9999549 magnetization
augmentation part 87.8117754 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6741
2.0794 0.8227 0.2001 0.1173 0.1512
free energy = -0.206564413215E+04 energy without entropy= -0.206571670676E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.2136963E-02 (-0.3459648E-02)
number of electron 1023.9999549 magnetization
augmentation part 87.8026607 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6437
2.2788 0.9347 0.2295 0.1722 0.1168 0.1301
free energy = -0.206564626912E+04 energy without entropy= -0.206570282433E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.7055876E-02 (-0.2061119E-02)
number of electron 1023.9999549 magnetization
augmentation part 87.8198945 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5924
2.3080 0.9392 0.2911 0.2140 0.1553 0.1140 0.1255
free energy = -0.206563921324E+04 energy without entropy= -0.206570695107E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.8357983E-03 (-0.4265254E-03)
number of electron 1023.9999549 magnetization
augmentation part 87.8097061 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6232
2.3573 0.9137 0.9137 0.2391 0.1782 0.1505 0.1199 0.1127
free energy = -0.206563837744E+04 energy without entropy= -0.206570291104E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.2513871E-03 (-0.2322682E-03)
number of electron 1023.9999549 magnetization
augmentation part 87.8022813 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6271
2.4243 1.1188 1.1188 0.2454 0.2022 0.1633 0.1397 0.1197 0.1115
free energy = -0.206563862883E+04 energy without entropy= -0.206570506613E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) : 0.4076859E-03 (-0.1535487E-03)
number of electron 1023.9999549 magnetization
augmentation part 87.8028642 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5947
2.4411 1.1531 1.1531 0.2520 0.2520 0.1794 0.1563 0.1306 0.1180 0.1110
free energy = -0.206563822114E+04 energy without entropy= -0.206570352410E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) : 0.9112398E-04 (-0.3803596E-04)
number of electron 1023.9999549 magnetization
augmentation part 87.8065873 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6181
2.4520 1.2405 1.2405 0.7385 0.2553 0.2042 0.1703 0.1485 0.1231 0.1168
0.1095
free energy = -0.206563813002E+04 energy without entropy= -0.206570401412E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.3218782E-05 (-0.9250604E-05)
number of electron 1023.9999549 magnetization
augmentation part 87.8065873 magnetization
free energy = -0.206563813324E+04 energy without entropy= -0.206570387489E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
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221 -70.9166 222 -70.2535 223 -70.4106 224 -70.2840 225 -70.7136
226 -70.0936 227 -70.8678 228 -70.5966 229 -70.6945 230 -70.2081
231 -70.4317 232 -70.0946
E-fermi : -2.2769 XC(G=0): -2.7071 alpha+bet : -2.4308
Fermi energy: -2.2768748893
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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-----------------------------------------------------------------------------------------------
-.151E+00 -.119E+03 -.110E+02 0.909E-12 0.275E-10 -.134E-11 0.449E+00 0.120E+03 0.117E+02 -.219E+00 -.118E+01 -.632E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84480 9.50518 5.72689 -0.005118 0.087199 -0.013129
1.74612 9.75489 15.83589 -0.075049 -0.020046 0.009252
0.32893 9.74881 15.84798 -0.003529 -0.042504 0.009149
2.42362 9.50937 5.74009 -0.011285 -0.049438 -0.012881
0.29431 10.74385 5.91730 -0.026802 -0.033674 -0.011436
2.44648 8.52336 15.72591 0.069793 -0.035226 0.007813
3.86476 10.98138 15.66303 -0.034855 -0.046588 -0.007888
1.72182 8.28409 5.90666 -0.040245 -0.016678 -0.005944
3.86509 8.52486 15.72340 -0.051789 0.024024 0.004496
1.71137 10.73463 5.88882 0.002177 0.067355 0.002609
0.30150 8.28733 5.92006 0.003282 -0.033801 -0.000646
2.44728 10.98282 15.66393 0.012591 -0.041586 -0.023719
3.83520 11.89292 6.27677 -0.023197 0.025466 0.047025
1.74319 7.34695 15.34045 -0.112350 0.052706 0.026744
0.32622 12.12771 15.22632 -0.003601 -0.053328 -0.022812
2.43144 7.12956 6.34454 -0.005743 -0.030081 0.010093
0.32362 7.34261 15.34723 0.070566 0.016969 -0.000382
2.41474 11.89602 6.30030 0.057266 0.034452 0.023506
3.85086 7.13079 6.34206 -0.014979 -0.032925 0.003970
1.74410 12.14065 15.22880 -0.102805 0.026090 -0.031784
0.29578 12.95234 7.00486 0.026302 0.017371 0.040227
2.44486 6.30133 14.68057 -0.007228 0.014403 0.030110
3.85645 13.23458 14.66623 0.023076 0.068077 -0.025756
1.72768 6.11258 7.05398 0.003926 0.010794 -0.012268
3.86270 6.30461 14.67903 0.040418 -0.061092 -0.027190
1.71452 12.92891 6.99109 -0.056381 -0.014255 0.025542
0.30903 6.10968 7.05569 0.000154 -0.024468 0.014504
2.44158 13.20626 14.58660 -0.018716 0.009191 0.014470
3.83566 13.76126 7.85250 -0.001788 0.064642 -0.015183
1.73579 5.44511 13.79401 0.075517 -0.037730 -0.015981
0.31902 14.01106 13.63065 -0.022157 -0.057565 0.065599
2.43510 5.30114 7.98514 0.010409 -0.026844 0.035215
0.31839 5.44510 13.79391 0.014828 -0.042140 0.001667
2.42710 13.77371 7.87945 -0.128899 0.015938 0.027574
3.85452 5.30367 7.98567 -0.000355 0.017900 -0.025643
1.73245 14.06818 13.67770 -0.028728 -0.024899 -0.050831
0.31012 14.51859 8.92395 0.008131 0.022325 0.046301
2.44101 4.82980 12.72117 -0.003696 -0.020061 -0.004960
3.89799 14.82409 12.67574 -0.013214 -0.190027 0.015428
1.73110 4.73676 9.08842 -0.005038 0.013340 -0.033587
3.85905 4.82878 12.71987 0.030546 -0.009413 0.002024
1.72654 14.45341 8.92945 -0.011120 0.006772 0.076991
0.31241 4.73350 9.08795 0.013851 -0.017289 0.046382
2.43551 14.76426 12.63565 -0.004681 -0.025540 0.051333
3.87129 14.80728 10.12342 0.001219 -0.077521 -0.035103
1.73368 4.49626 11.53240 -0.008507 -0.022551 -0.085488
0.30642 15.02321 11.35896 -0.072916 -0.033967 0.017724
2.43840 4.46360 10.29461 -0.004865 -0.007044 0.031937
0.31410 4.49621 11.53170 0.009056 -0.004477 0.016025
2.44278 14.87909 10.09895 -0.061305 0.021232 -0.021854
3.85675 4.46422 10.29468 -0.006020 -0.000839 -0.062667
1.74749 15.06798 11.38272 -0.063840 -0.003499 -0.077993
8.10353 9.51571 5.75745 0.024144 0.099697 0.005234
5.98529 9.75055 15.83501 0.087734 0.026129 -0.012761
4.56727 9.75452 15.83181 -0.015310 -0.028035 -0.035047
6.68164 9.51390 5.73768 0.036872 -0.007920 -0.009502
4.55005 10.73537 5.85020 0.010832 0.072029 0.017123
6.69123 8.51808 15.73036 0.048671 0.005258 -0.011075
8.11383 10.96902 15.71887 0.022567 0.025571 0.012124
5.97647 8.28786 5.89790 -0.009085 0.009750 -0.008676
8.11020 8.51225 15.74216 -0.013951 0.009544 0.011131
5.97288 10.74349 5.85240 -0.006976 0.041284 0.002337
4.55503 8.28342 5.89190 0.002651 -0.034905 -0.005002
6.69033 10.97232 15.68849 -0.038039 0.043655 0.095534
8.10570 11.92697 6.28296 -0.006115 -0.021454 0.012715
5.98675 7.34946 15.33594 -0.002080 -0.065053 -0.019180
4.56340 12.15024 15.26612 0.064006 0.145657 0.081087
6.68296 7.13506 6.34760 0.013799 -0.051166 0.018080
4.56864 7.35072 15.33357 0.023632 -0.017150 0.012339
6.67583 11.91890 6.25416 -0.025910 -0.017455 0.013071
8.10129 7.13333 6.35353 -0.010018 -0.001109 -0.013093
5.98843 12.15406 15.30721 -0.045346 0.024103 0.187026
4.53753 12.92737 6.94601 -0.000944 -0.082665 0.008545
6.69295 6.30159 14.67933 0.002249 0.026549 0.050001
8.13460 13.29531 14.79991 0.033717 -0.117193 0.125370
5.97743 6.11850 7.05404 -0.012999 -0.000256 -0.004801
8.11144 6.30066 14.68234 0.011436 -0.019230 0.001997
5.95987 12.95321 6.90544 0.026861 0.013950 0.032171
4.55835 6.11774 7.05212 0.003301 -0.038984 0.033318
6.70470 13.26538 14.78015 -0.098187 -0.106989 -0.086570
8.09128 13.92246 7.74083 0.036143 0.119008 0.131733
5.98591 5.44588 13.79040 -0.007528 -0.037199 -0.016233
4.57785 14.23838 13.88825 -0.016501 -0.044450 0.064336
6.68367 5.30404 7.98495 0.004093 -0.018134 0.024931
4.56783 5.44440 13.79013 -0.014933 0.014345 0.033429
6.66373 13.85112 7.75855 -0.052091 0.042928 0.145626
8.10289 5.30040 7.98596 -0.015979 0.004042 -0.016408
6.02972 14.13674 13.84389 -0.166971 0.094266 0.281325
4.55237 14.45255 8.88273 0.084261 0.051463 0.028345
6.69131 4.83078 12.71824 -0.010615 -0.023025 -0.016038
8.11567 14.76178 12.69901 0.037872 -0.033868 0.005940
5.97954 4.74023 9.08756 -0.005429 0.011436 -0.041193
8.10953 4.83228 12.71786 0.000688 -0.016396 0.011771
5.98973 14.40188 8.91344 0.034481 -0.095811 0.128180
4.56131 4.74079 9.08699 0.000275 -0.010541 0.024988
6.71843 14.50576 12.66888 -0.051840 -0.075240 -0.249250
8.10649 14.71696 10.14837 -0.108295 0.034555 -0.068301
5.98296 4.49612 11.52904 0.012407 -0.010965 -0.012052
4.60838 14.81753 11.38826 -0.106879 -0.031062 0.039622
6.68738 4.46464 10.29259 0.002391 -0.009948 0.015748
4.56418 4.49516 11.52906 -0.006056 -0.012302 0.012092
6.70629 14.56367 10.16969 0.024919 0.021986 -0.030131
8.10589 4.46352 10.29379 -0.001457 -0.004105 -0.043152
6.01612 14.61238 11.42694 -0.033216 0.040471 -0.105903
12.35164 9.51484 5.80621 0.001655 0.014771 -0.012690
10.23815 9.72081 15.91026 0.040352 0.066368 0.033517
8.81901 9.73756 15.87761 -0.069252 -0.030366 0.018131
10.93469 9.51570 5.79536 -0.023511 0.019822 0.010397
8.81133 10.74774 5.90014 -0.003163 -0.018378 0.035751
10.94740 8.49461 15.78161 0.018156 -0.039089 0.021204
12.37338 10.94012 15.75490 0.074580 0.077443 0.024158
10.22786 8.28855 5.92969 0.006249 0.039828 -0.009474
12.36853 8.49641 15.78020 0.028970 -0.069232 0.017563
10.22942 10.74437 5.93525 -0.023563 0.081935 0.014179
8.80809 8.29087 5.92048 0.013348 0.018656 -0.014096
10.95399 10.93811 15.76180 -0.058896 -0.079847 0.019695
12.35230 11.90955 6.36995 -0.033470 0.059781 0.040631
10.23894 7.33577 15.35938 -0.025681 -0.088607 -0.023291
8.82925 12.13909 15.36425 0.082641 -0.031597 -0.056283
10.93303 7.12868 6.35932 0.010672 -0.017243 0.000907
8.81804 7.34089 15.34952 0.014652 -0.004257 0.011833
10.93340 11.91059 6.36343 -0.033268 0.049856 0.018324
12.35051 7.12596 6.36196 0.007190 0.011677 -0.010035
10.24399 12.08699 15.32716 0.021203 0.065825 -0.088930
8.80809 12.98425 6.92002 0.005880 0.058220 -0.014766
10.94435 6.29663 14.68699 0.001095 0.017673 0.044447
12.37008 13.08908 14.61956 -0.001961 0.016527 -0.119598
10.22643 6.10913 7.05771 0.003730 0.003876 -0.017459
12.36449 6.29669 14.68883 -0.025957 -0.017085 0.008005
10.22397 12.98095 6.98094 0.050723 0.003449 0.053814
8.80770 6.11510 7.05640 0.000225 -0.034508 0.017111
10.96693 13.06881 14.60802 -0.084822 0.160361 -0.034543
12.32922 13.90999 7.81170 0.029103 -0.043534 -0.005127
10.23637 5.44699 13.79000 -0.006330 0.003992 0.030595
8.85064 14.13442 13.81675 -0.006698 -0.536240 -0.246190
10.93354 5.29225 7.98465 0.003777 -0.019327 0.013697
8.81736 5.44606 13.78966 0.012692 -0.001221 0.030525
10.92069 13.91889 7.80835 0.057741 -0.061427 0.070563
12.35317 5.28842 7.98597 0.000105 0.011760 -0.029430
10.25828 13.95361 13.71204 -0.104538 -0.036343 0.103045
8.75967 14.62415 8.85412 -0.020121 0.158552 0.159411
10.94148 4.83395 12.71703 0.007182 -0.012102 0.009713
12.35844 14.55410 12.61259 -0.021444 -0.485984 -0.172459
10.22888 4.73182 9.08763 -0.004796 0.004558 -0.040560
12.36045 4.83467 12.71822 -0.018833 -0.003783 0.038556
10.22358 14.76567 8.80700 -0.009969 0.071490 0.144896
8.81040 4.73567 9.08610 0.001749 -0.019240 0.037184
10.93634 14.56232 12.58946 0.157268 0.142416 0.034882
12.33867 15.02941 10.10472 -0.045528 -0.429186 0.039244
10.23308 4.49737 11.52839 0.001619 -0.012726 0.000998
8.77923 15.01342 11.40000 -0.002299 0.090243 -0.188472
10.93763 4.46092 10.29291 -0.003895 -0.017043 0.024101
8.81411 4.49719 11.52823 0.008188 -0.020783 -0.018330
10.91079 15.02686 10.10349 0.061200 0.057428 -0.040508
12.35636 4.46005 10.29573 0.007370 -0.009277 -0.067202
10.23675 15.05416 11.41392 -0.041289 -0.020042 -0.073241
16.59271 9.51407 5.78350 -0.036409 -0.006387 -0.007264
14.50058 9.73656 15.88700 0.048600 -0.074911 0.012748
13.08250 9.72268 15.90627 -0.069656 -0.048163 0.039036
15.17612 9.51703 5.80048 -0.005971 -0.032556 -0.013652
13.05679 10.74132 5.95899 -0.061515 0.076004 0.004469
15.20371 8.50811 15.75894 0.011375 -0.028057 -0.004635
16.62595 10.97226 15.67894 0.019360 -0.071399 0.012954
14.47375 8.28840 5.94116 0.000847 0.032162 -0.015268
16.62305 8.51383 15.74725 -0.022233 0.015023 -0.009362
14.47020 10.74488 5.95425 0.012314 -0.016461 -0.017928
13.05593 8.28845 5.94142 0.001642 -0.028218 0.001036
15.20777 10.96368 15.70242 0.009117 -0.031188 0.013330
16.59050 11.90799 6.34532 0.049978 0.053342 0.037496
14.49382 7.33728 15.35813 -0.007825 0.033722 0.020435
13.08501 12.09135 15.30994 0.050059 -0.028118 -0.057274
15.18173 7.12786 6.36164 0.008392 -0.030934 0.008567
13.07344 7.33305 15.36099 0.009446 0.010145 0.038432
15.17297 11.91517 6.36024 -0.083421 0.034382 0.023078
16.59942 7.12822 6.35749 -0.008985 0.025153 -0.018082
14.50174 12.11138 15.27002 0.034930 0.037927 -0.031557
13.05104 12.97854 6.99871 -0.000554 -0.066325 0.015771
15.19716 6.29728 14.68810 -0.002264 0.002784 0.016387
16.61795 13.14712 14.53220 -0.018127 0.020700 -0.082125
14.47714 6.10450 7.05858 0.001423 0.014205 -0.019405
16.61612 6.29716 14.68604 -0.064112 0.094403 0.101392
14.47097 12.97860 6.99708 -0.047948 0.055712 0.130040
13.05839 6.10447 7.05750 -0.000360 -0.019311 0.008680
15.20262 13.13473 14.54667 0.021994 -0.002990 0.002805
16.59908 13.85342 7.87001 -0.026217 0.042877 0.093274
14.48864 5.44659 13.79322 -0.074540 0.006157 0.050033
13.06681 13.97989 13.72347 0.153854 -0.058711 -0.043321
15.18524 5.28986 7.98570 0.004397 -0.018400 0.020727
13.06929 5.44627 13.79170 -0.009462 -0.003588 0.019083
15.17926 13.88923 7.85052 0.015842 0.009409 0.127314
16.60508 5.29329 7.98649 -0.006162 0.013351 -0.025549
14.49827 13.97857 13.64956 -0.033261 0.092553 0.008012
13.02967 14.70614 8.81970 0.097347 -0.034040 -0.035931
15.19153 4.83334 12.72089 0.043552 -0.030549 -0.009149
16.60074 14.62986 12.55617 0.012319 0.084959 0.007166
14.48037 4.72787 9.08888 -0.005909 0.010142 -0.035092
16.61009 4.83270 12.72338 -0.012878 -0.068854 -0.118017
14.47128 14.61856 8.85801 0.040894 0.049304 0.054976
13.06131 4.72798 9.08741 0.011927 -0.013881 0.019196
15.19089 14.61448 12.56547 0.135691 0.087853 0.102570
16.60968 14.96925 10.09788 -0.031353 0.092773 -0.032726
14.48366 4.49766 11.53239 0.006750 -0.028773 -0.086739
13.04155 15.03706 11.41948 0.129130 0.093134 -0.082907
15.18811 4.45973 10.29568 0.015208 -0.010495 0.025173
13.06447 4.49758 11.52948 0.017407 -0.020338 0.007831
15.16273 15.05984 10.07436 0.206315 0.007589 -0.020568
16.60728 4.46080 10.29677 0.001094 0.002256 -0.046157
14.48281 15.06857 11.38160 0.068386 -0.082346 -0.065603
7.42932 17.86005 9.01793 0.114659 -0.215781 -0.108866
9.58338 18.35693 9.41374 0.427011 -0.014135 0.474748
8.30546 17.15358 11.18221 0.013280 -0.052295 0.729115
4.40484 15.79993 15.32698 -0.054488 0.027899 -0.290874
8.42497 16.95956 13.75561 -0.276556 0.002449 -0.773828
6.25148 17.71448 13.02816 -0.097663 0.227761 -0.162366
3.42005 16.87917 9.74605 -0.004145 -0.224704 0.321284
5.06336 18.60294 9.16650 0.160642 0.095817 -0.139090
4.26843 18.54026 11.42750 0.042989 0.678945 -0.166830
5.73890 16.70707 10.73805 -0.216371 -0.101765 0.340468
4.00277 16.82314 13.28506 -0.055100 -0.196303 0.320955
10.54803 16.96964 12.37952 0.004743 -0.328397 -0.248928
11.87321 17.02996 10.02833 -0.287895 0.510945 -0.520929
2.09782 17.14349 11.89329 0.099994 -0.037064 0.046944
8.18318 16.12280 7.41068 0.126257 0.094930 0.150830
5.64674 16.28607 8.07638 0.020526 0.101295 0.044710
10.43751 16.72519 7.88958 0.138092 -0.262517 -0.240520
12.94654 16.59285 7.86500 -0.144605 -0.151444 0.022262
6.68107 16.28113 15.33984 -0.180483 -0.262909 -0.731930
12.99926 17.02176 12.15390 0.270235 0.335392 -0.033101
9.76087 15.54887 15.05404 0.091460 0.207743 0.276375
12.11294 15.94184 14.19178 0.408397 0.374324 -0.383670
7.94974 14.72054 16.38893 -0.317382 0.289571 0.110593
14.36486 17.11134 10.06393 -0.163615 0.084958 0.033074
-----------------------------------------------------------------------------------
total drift: 0.079167 0.079352 0.094493
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2065.6381332384 eV
energy without entropy= -2065.7038748905 energy(sigma->0) = -2065.66004712
d Force = 0.2041018E+00[ 0.130E+00, 0.278E+00] d Energy = 0.2046836E+00-0.582E-03
d Force =-0.5093220E+02[-0.511E+02,-0.508E+02] d Ewald =-0.5093316E+02 0.963E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.204684 1 .order -0.204102 -0.278494 -0.129710
(g-gl).g = 0.615E+00 g.g = 0.833E+00 gl.gl = 0.118E+01
g(Force) = 0.833E+00 g(Stress)= 0.000E+00 ortho = 0.379E-01
gamma = 0.52169
trial = 0.32672
opt step = 0.59979 (harmonic = 0.61155) maximal distance =0.05836808
next E = -2065.692679 (d E = -0.25923)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.3864464E-01 (-0.2164211E+01)
number of electron 1023.9999596 magnetization
augmentation part 87.7943242 magnetization
free energy = -0.206567677465E+04 energy without entropy= -0.206574785125E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.9216938E-01 (-0.4073938E-01)
number of electron 1023.9999595 magnetization
augmentation part 87.8207671 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1720
0.1720
free energy = -0.206576894403E+04 energy without entropy= -0.206580616061E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.6563760E-01 (-0.1680884E-01)
number of electron 1023.9999596 magnetization
augmentation part 87.7943463 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4049
0.6724 0.1375
free energy = -0.206570330643E+04 energy without entropy= -0.206577900291E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.7255881E-02 (-0.6381020E-02)
number of electron 1023.9999596 magnetization
augmentation part 87.7989067 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5811
1.4325 0.1893 0.1216
free energy = -0.206571056231E+04 energy without entropy= -0.206577241875E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.1116920E-01 (-0.4774686E-02)
number of electron 1023.9999596 magnetization
augmentation part 87.7942115 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6096
1.7777 0.3732 0.1681 0.1195
free energy = -0.206569939311E+04 energy without entropy= -0.206576286902E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.5629528E-03 (-0.2615330E-02)
number of electron 1023.9999596 magnetization
augmentation part 87.8007821 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6763
2.1022 0.8092 0.2004 0.1174 0.1524
free energy = -0.206569883015E+04 energy without entropy= -0.206577248263E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.1631554E-02 (-0.2516764E-02)
number of electron 1023.9999596 magnetization
augmentation part 87.7895264 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6446
2.2945 0.9267 0.2299 0.1716 0.1168 0.1283
free energy = -0.206570046171E+04 energy without entropy= -0.206575953904E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.5148459E-02 (-0.1534603E-02)
number of electron 1023.9999596 magnetization
augmentation part 87.8038855 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5932
2.3250 0.9304 0.2889 0.2141 0.1561 0.1133 0.1243
free energy = -0.206569531325E+04 energy without entropy= -0.206576411172E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.6031468E-03 (-0.2982676E-03)
number of electron 1023.9999596 magnetization
augmentation part 87.7977848 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6263
2.3718 0.9186 0.9186 0.2401 0.1781 0.1516 0.1196 0.1117
free energy = -0.206569471010E+04 energy without entropy= -0.206576106394E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.1755829E-03 (-0.1591041E-03)
number of electron 1023.9999596 magnetization
augmentation part 87.7930417 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6305
2.4402 1.1247 1.1247 0.2456 0.2032 0.1645 0.1412 0.1196 0.1109
free energy = -0.206569488568E+04 energy without entropy= -0.206576257807E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.2779268E-03 (-0.1063778E-03)
number of electron 1023.9999596 magnetization
augmentation part 87.7946235 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5969
2.4554 1.1567 1.1567 0.2514 0.2514 0.1793 0.1573 0.1317 0.1184 0.1105
free energy = -0.206569460776E+04 energy without entropy= -0.206576179309E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) : 0.6086291E-04 (-0.2597860E-04)
number of electron 1023.9999596 magnetization
augmentation part 87.7964663 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6284
2.4640 1.2623 1.2623 0.7903 0.2557 0.2062 0.1710 0.1500 0.1095 0.1232
0.1175
free energy = -0.206569454690E+04 energy without entropy= -0.206576195041E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.1078849E-04 (-0.6604861E-05)
number of electron 1023.9999596 magnetization
augmentation part 87.7989075 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6262
2.4696 1.3854 1.3854 0.9271 0.2484 0.2317 0.1995 0.1692 0.1486 0.1096
0.1229 0.1172
free energy = -0.206569455768E+04 energy without entropy= -0.206576184983E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) : 0.6617898E-05 (-0.3506060E-05)
number of electron 1023.9999596 magnetization
augmentation part 87.7989075 magnetization
free energy = -0.206569455107E+04 energy without entropy= -0.206576205206E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
1 -57.8462 2 -57.8181 3 -57.8100 4 -57.8325 5 -57.8382
6 -57.8063 7 -57.8451 8 -57.8438 9 -57.8297 10 -57.8446
11 -57.8347 12 -57.8277 13 -57.8587 14 -57.8151 15 -57.8272
16 -57.8433 17 -57.8210 18 -57.8226 19 -57.8441 20 -57.8432
21 -57.8526 22 -57.8220 23 -57.9753 24 -57.8318 25 -57.8327
26 -57.8377 27 -57.8329 28 -57.8894 29 -57.9475 30 -57.8229
31 -57.8745 32 -57.8313 33 -57.8233 34 -57.8560 35 -57.8400
36 -57.8552 37 -57.9691 38 -57.8341 39 -58.2803 40 -57.8403
41 -57.8367 42 -58.0477 43 -57.8415 44 -58.3602 45 -58.4871
46 -57.8342 47 -58.1020 48 -57.8263 49 -57.8282 50 -58.2033
51 -57.8275 52 -58.2707 53 -57.8431 54 -57.8472 55 -57.8313
56 -57.8293 57 -57.8559 58 -57.8474 59 -58.0007 60 -57.8531
61 -57.8719 62 -57.8634 63 -57.8395 64 -57.9324 65 -57.9219
66 -57.8485 67 -57.8766 68 -57.8424 69 -57.8421 70 -57.8865
71 -57.8445 72 -57.9805 73 -57.8366 74 -57.8387 75 -58.3201
76 -57.8353 77 -57.8499 78 -57.9292 79 -57.8265 80 -58.2879
81 -58.2395 82 -57.8398 83 -58.2097 84 -57.8384 85 -57.8320
86 -58.2289 87 -57.8486 88 -58.2951 89 -58.2561 90 -57.8484
91 -58.4015 92 -57.8427 93 -57.8510 94 -58.3497 95 -57.8390
96 -58.0482 97 -58.3439 98 -57.8422 99 -58.5922 100 -57.8354
101 -57.8310 102 -58.3610 103 -57.8414 104 -58.4135 105 -57.8307
106 -57.9201 107 -57.8924 108 -57.8353 109 -57.8575 110 -57.8841
111 -57.9023 112 -57.8547 113 -57.8708 114 -57.8614 115 -57.8436
116 -57.9270 117 -57.8795 118 -57.8865 119 -58.0639 120 -57.8470
121 -57.8741 122 -57.8747 123 -57.8473 124 -57.9746 125 -57.9007
126 -57.8548 127 -57.9940 128 -57.8398 129 -57.8581 130 -57.8794
131 -57.8350 132 -58.0771 133 -58.1469 134 -57.8496 135 -58.5327
136 -57.8457 137 -57.8476 138 -58.0726 139 -57.8523 140 -58.5360
141 -58.3184 142 -57.8529 143 -58.5788 144 -57.8506 145 -57.8540
146 -58.3707 147 -57.8497 148 -58.8559 149 -58.4878 150 -57.8487
151 -58.4380 152 -57.8434 153 -57.8431 154 -58.5078 155 -57.8433
156 -58.5059 157 -57.8308 158 -57.8492 159 -57.8648 160 -57.8312
161 -57.8516 162 -57.8380 163 -57.8048 164 -57.8462 165 -57.8085
166 -57.8628 167 -57.8416 168 -57.8476 169 -57.8624 170 -57.8511
171 -57.8800 172 -57.8435 173 -57.8616 174 -57.8735 175 -57.8459
176 -57.8209 177 -57.9036 178 -57.8264 179 -57.8249 180 -57.8369
181 -57.8284 182 -57.9172 183 -57.8392 184 -57.8479 185 -57.9140
186 -57.8332 187 -58.2229 188 -57.8407 189 -57.8401 190 -57.9634
191 -57.8460 192 -57.9571 193 -58.2791 194 -57.8417 195 -57.8982
196 -57.8505 197 -57.8393 198 -58.3259 199 -57.8496 200 -57.9957
201 -58.0771 202 -57.8478 203 -58.4744 204 -57.8348 205 -57.8418
206 -58.2933 207 -57.8324 208 -58.4696 209 -70.8468 210 -70.5130
211 -70.5884 212 -70.3561 213 -70.8917 214 -70.2588 215 -70.5919
216 -70.5948 217 -70.5853 218 -71.1389 219 -70.9909 220 -70.4299
221 -70.9203 222 -70.2439 223 -70.4174 224 -70.2975 225 -70.7243
226 -70.0968 227 -70.8908 228 -70.6007 229 -70.6943 230 -70.2075
231 -70.4355 232 -70.0877
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 515.47584 515.47584 515.47584
Ewald 291227.46220-88775.69006 59148.94672 -668.48229 1699.00652 -680.89911
Hartree290342.06321-70911.45477 78730.80858 -561.41208 1613.56106 -593.52383
E(xc) -3999.77512 -4045.74817 -4057.85240 -0.74816 1.63894 -0.61331
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total 64.5478031 -15.3505343 -33.8910108 1.3524092 -3.5823719 -1.9195636
in kB 9.2172038 -2.1920034 -4.8395195 0.1931194 -0.5115504 -0.2741071
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VOLUME and BASIS-vectors are now :
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energy-cutoff : 400.00
volume of cell : 11220.00
direct lattice vectors reciprocal lattice vectors
17.000000000 0.000000000 0.000000000 0.058823529 0.000000000 0.000000000
0.000000000 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000
0.000000000 0.000000000 22.000000000 0.000000000 0.000000000 0.045454545
length of vectors
17.000000000 30.000000000 22.000000000 0.058823529 0.033333333 0.045454545
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.477E+00 -.121E+03 -.122E+02 0.142E-11 0.132E-10 -.369E-12 0.475E+00 0.121E+03 0.118E+02 0.732E-01 -.105E+00 0.456E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84469 9.50410 5.72651 -0.009222 0.178188 -0.001048
1.74729 9.75156 15.83642 -0.251657 0.247033 0.010837
0.32816 9.74758 15.84808 0.106608 -0.017617 0.018662
2.42234 9.50906 5.73992 0.063466 -0.085018 -0.018262
0.29332 10.74297 5.91689 0.014921 -0.014777 -0.008042
2.44324 8.52490 15.72642 0.352649 -0.249326 -0.022025
3.86630 10.98245 15.66189 -0.128022 -0.100616 0.017991
1.72135 8.28367 5.90661 -0.025855 -0.022781 -0.007592
3.86553 8.52198 15.72347 -0.109313 0.212870 0.029142
1.71086 10.73266 5.88784 0.013008 0.217377 0.046183
0.30172 8.28801 5.91976 -0.010458 -0.124054 0.016597
2.44622 10.98317 15.66404 0.147808 -0.106795 -0.017498
3.83583 11.89471 6.27785 -0.105834 -0.071544 -0.011210
1.74440 7.34693 15.34078 -0.233108 0.081171 0.039195
0.32347 12.12691 15.22601 0.183787 -0.002970 -0.054262
2.43171 7.12928 6.34454 -0.026354 -0.047566 0.020864
0.32161 7.34770 15.35005 0.286092 -0.461585 -0.229296
2.41493 11.89700 6.30049 0.042331 -0.035095 0.001874
3.85100 7.12946 6.34261 -0.032527 0.029061 -0.033453
1.74620 12.14087 15.22818 -0.345530 -0.037139 -0.000400
0.29585 12.95365 7.00618 -0.025001 -0.055032 -0.003720
2.44781 6.30077 14.68075 -0.249082 -0.003307 0.000686
3.85508 13.23462 14.66914 0.097070 0.184654 -0.119379
1.72821 6.11205 7.05452 -0.022416 0.056671 -0.054647
3.86164 6.30415 14.67901 0.175430 -0.079031 -0.026019
1.71567 12.92975 6.99254 -0.195364 -0.091554 -0.047941
0.30896 6.11003 7.05527 0.007356 -0.077878 0.066646
2.44148 13.20534 14.58732 -0.030993 0.064670 -0.032909
3.83355 13.75953 7.84908 0.125021 0.250381 0.243959
1.73546 5.44380 13.79292 0.160997 0.001813 0.024265
0.31716 14.00997 13.62854 0.093074 -0.088783 0.144196
2.43572 5.30164 7.98451 -0.026856 -0.083517 0.114347
0.31820 5.44290 13.79162 0.049321 0.051516 0.131177
2.42475 13.77306 7.87968 -0.029976 0.064665 0.065320
3.85406 5.30339 7.98619 0.040279 0.051997 -0.079279
1.73186 14.06723 13.67638 -0.011617 -0.025263 -0.045232
0.30811 14.52031 8.92553 0.091160 0.005385 0.003961
2.44122 4.82906 12.72019 -0.036390 0.000301 0.048428
3.89900 14.82429 12.67892 -0.039230 -0.174327 -0.190414
1.73118 4.73627 9.08959 -0.003594 0.052562 -0.139831
3.85816 4.82822 12.71984 0.127993 0.002389 0.000885
1.72482 14.45326 8.93005 0.060471 0.019984 0.100183
0.31240 4.73359 9.08766 0.022929 -0.040279 0.106273
2.43722 14.76448 12.63501 -0.141860 -0.067678 0.102922
3.87023 14.81186 10.12668 0.144062 -0.212699 -0.286393
1.73299 4.49623 11.53292 0.042088 -0.043757 -0.184046
0.30408 15.02391 11.35701 0.027856 -0.050167 0.190957
2.43816 4.46368 10.29358 0.005275 -0.016780 0.128006
0.31482 4.49600 11.53072 -0.032835 0.004362 0.095561
2.44739 14.87835 10.09859 -0.427176 0.038546 0.016227
3.85700 4.46416 10.29480 -0.017979 0.002398 -0.116707
1.74558 15.06581 11.38258 0.047190 0.017519 -0.129524
8.10473 9.51615 5.75731 -0.054747 0.103506 0.011988
5.98593 9.74949 15.83479 0.085770 0.104041 -0.009551
4.56901 9.75477 15.83177 -0.101984 -0.112635 -0.048070
6.68061 9.51447 5.73766 0.130692 -0.081828 -0.008274
4.54942 10.73722 5.85017 0.047287 -0.041357 0.003990
6.68972 8.51716 15.73013 0.177713 0.021790 -0.004516
8.11235 10.96608 15.72077 0.161541 0.323653 -0.056419
5.97637 8.28685 5.89809 -0.017971 0.060636 -0.022634
8.11129 8.51100 15.74214 -0.105054 0.058167 0.022789
5.97373 10.74274 5.85203 -0.085438 0.116911 0.017393
4.55503 8.28264 5.89187 0.005625 -0.029758 -0.005919
6.69124 10.97370 15.68963 -0.115341 -0.082093 0.131467
8.10498 11.92544 6.28294 0.041257 0.112578 0.058845
5.98629 7.34976 15.33706 0.022895 -0.177942 -0.082269
4.56415 12.15169 15.26686 0.041347 0.114239 0.111276
6.68260 7.13460 6.34772 0.045646 -0.062544 0.023004
4.56836 7.34972 15.33385 0.021812 -0.010597 0.020847
6.67669 11.91942 6.25439 -0.097760 -0.076664 -0.013390
8.10122 7.13216 6.35388 -0.015624 0.055011 -0.040754
5.98878 12.15499 15.31234 -0.021362 0.024391 0.172700
4.53741 12.92684 6.94706 -0.019728 -0.074286 -0.019538
6.69393 6.29994 14.67901 -0.084442 0.079868 0.083927
8.13453 13.29523 14.79998 0.106730 -0.176181 0.200733
5.97779 6.11817 7.05444 -0.045206 0.024546 -0.030830
8.11094 6.29971 14.68254 0.050424 -0.008548 0.013661
5.95823 12.95178 6.90444 0.156112 0.131184 0.145518
4.55808 6.11835 7.05170 0.025827 -0.112626 0.096285
6.70603 13.26558 14.78784 -0.198491 -0.030875 -0.190878
8.09089 13.92496 7.74112 0.101719 0.117596 0.165148
5.98596 5.44435 13.78902 0.001416 0.036977 0.089799
4.57667 14.24274 13.88791 -0.047186 -0.227975 0.255639
6.68416 5.30452 7.98435 -0.032219 -0.063827 0.087283
4.56810 5.44453 13.79090 -0.073234 -0.038501 -0.047878
6.66359 13.85160 7.75941 -0.072790 0.036736 0.160078
8.10244 5.30012 7.98636 0.012843 0.023945 -0.053120
6.02759 14.13285 13.84485 -0.064541 0.151332 0.303315
4.55426 14.45748 8.88231 -0.025771 -0.019094 0.024753
6.69149 4.83085 12.71950 -0.034071 -0.085051 -0.155377
8.11358 14.75543 12.70363 0.074972 0.070195 -0.340096
5.97943 4.73988 9.08827 0.006547 0.040713 -0.124381
8.10922 4.83122 12.71690 0.027822 0.022225 0.094043
5.99304 14.40353 8.91960 -0.120225 -0.185764 -0.226680
4.56146 4.74085 9.08671 -0.014101 -0.024690 0.062439
6.71827 14.49831 12.66977 -0.173090 -0.085589 -0.368416
8.10289 14.72508 10.14557 0.111988 -0.006186 0.092123
5.98208 4.49575 11.52853 0.090606 -0.004837 0.007757
4.60566 14.81901 11.38589 0.053759 -0.049404 0.249336
6.68699 4.46462 10.29155 0.029018 -0.016199 0.090201
4.56494 4.49474 11.52783 -0.071959 -0.001689 0.088886
6.70979 14.56817 10.16635 -0.223664 -0.023535 0.203912
8.10635 4.46337 10.29402 -0.029130 0.000432 -0.099776
6.01466 14.61226 11.42320 0.061161 0.047037 0.036433
12.35166 9.51424 5.80596 0.017760 0.059098 -0.010431
10.23666 9.71966 15.91168 0.143251 0.139358 0.022670
8.81888 9.73836 15.87833 -0.075697 -0.176887 0.025593
10.93456 9.51650 5.79542 -0.038861 -0.036537 0.010901
8.81106 10.74967 5.90078 0.017225 -0.173060 -0.004143
10.94640 8.49196 15.78269 0.060508 0.100896 0.046372
12.36947 10.93969 15.75653 0.386098 0.106977 -0.001335
10.22766 8.28822 5.92962 0.032246 0.061561 -0.012147
12.36931 8.49461 15.78158 0.011358 -0.050313 0.011141
10.22889 10.74395 5.93495 0.009380 0.183377 0.043793
8.80836 8.29078 5.92020 -0.003394 0.009567 -0.006174
10.95355 10.94179 15.76203 -0.075339 -0.467243 0.117691
12.35083 11.91187 6.37012 0.048839 -0.048999 0.003824
10.23864 7.33535 15.36068 -0.006889 -0.164952 -0.059415
8.83123 12.14046 15.36375 -0.017312 -0.232626 0.032610
10.93328 7.12828 6.35916 -0.011444 -0.020598 0.006961
8.81815 7.34088 15.35048 0.001068 -0.047546 -0.011063
10.93293 11.91254 6.36348 -0.026468 -0.006350 0.000530
12.35043 7.12511 6.36213 0.031166 0.062028 -0.033105
10.24626 12.08279 15.32856 -0.097823 0.470310 -0.288682
8.80904 12.98343 6.91855 -0.056339 0.182729 0.099432
10.94565 6.29584 14.68764 -0.103552 0.002956 0.028291
12.36763 13.08451 14.62097 0.190278 0.272206 -0.333176
10.22661 6.10868 7.05793 -0.000328 0.026191 -0.036335
12.36394 6.29531 14.68853 0.000823 0.053541 0.083347
10.22474 12.98304 6.98172 0.013903 -0.028781 0.031965
8.80736 6.11507 7.05634 0.019349 -0.061203 0.040073
10.96948 13.06921 14.60599 -0.279086 0.033505 0.093616
12.33050 13.90940 7.81206 -0.053974 0.006175 0.030695
10.23742 5.44575 13.78924 -0.074437 0.074856 0.130352
8.84937 14.13131 13.81588 0.073352 -0.521392 -0.171967
10.93419 5.29242 7.98424 -0.046962 -0.050178 0.055640
8.81682 5.44545 13.79015 0.052848 -0.031340 -0.026254
10.92166 13.92052 7.80952 -0.002485 -0.079133 0.077055
12.35265 5.28799 7.98644 0.048086 0.043982 -0.080991
10.25964 13.95920 13.71361 -0.131286 -0.142095 0.203263
8.75853 14.63218 8.86099 0.077709 -0.003095 -0.254783
10.94115 4.83391 12.71834 0.041515 -0.068443 -0.120021
12.36101 14.55278 12.60949 -0.211029 -0.563838 -0.167651
10.22877 4.73135 9.08831 0.007965 0.033313 -0.127029
12.36052 4.83367 12.71767 -0.021023 0.029771 0.087998
10.22520 14.76770 8.80824 -0.052948 0.107861 0.235753
8.81054 4.73562 9.08566 -0.012036 -0.036235 0.086344
10.93705 14.56533 12.59367 0.150373 0.233741 -0.185448
12.33590 15.02667 10.10620 0.141556 -0.326321 0.008413
10.23235 4.49685 11.52805 0.063781 -0.006759 0.004823
8.77712 15.01629 11.39580 -0.041256 0.116844 0.108376
10.93756 4.46079 10.29144 -0.001133 -0.025141 0.132618
8.81451 4.49681 11.52755 -0.016371 -0.026309 -0.006416
10.91282 15.03492 10.10631 -0.069123 -0.029810 -0.144266
12.35681 4.45992 10.29573 -0.009252 -0.007667 -0.125031
10.23582 15.05841 11.41445 -0.034104 -0.080063 -0.034389
16.59332 9.51328 5.78326 -0.109121 0.027863 -0.010442
14.49856 9.73423 15.88791 0.235850 0.032214 0.001766
13.08441 9.72179 15.90787 -0.323669 -0.049630 0.033928
15.17574 9.51761 5.80000 0.018533 -0.120793 -0.012375
13.05748 10.74059 5.95787 -0.162197 0.175938 0.044487
15.20432 8.50729 15.75910 -0.017670 -0.060100 -0.012026
16.62609 10.97195 15.67930 -0.035492 -0.113384 0.020049
14.47331 8.28742 5.94111 0.042719 0.107279 -0.033457
16.62521 8.51187 15.74656 -0.239773 0.242741 0.066398
14.47008 10.74416 5.95341 0.027604 0.014645 -0.011466
13.05669 8.28865 5.94123 -0.059862 -0.083120 0.010788
15.20754 10.96354 15.70293 -0.033234 -0.038027 0.001417
16.58912 11.90712 6.34497 0.151986 0.133408 0.083174
14.49389 7.33631 15.35810 -0.045493 0.140247 0.085676
13.08638 12.09119 15.30980 -0.078425 -0.143890 -0.001202
15.18163 7.12784 6.36137 0.017551 -0.071518 0.028605
13.07372 7.33169 15.36152 -0.021107 0.027866 0.045543
15.17341 11.91457 6.35973 -0.193482 0.101746 0.065798
16.59945 7.12728 6.35766 -0.006756 0.088717 -0.047405
14.50200 12.11282 15.26945 0.047198 -0.085814 0.023919
13.04980 12.98025 7.00080 0.031297 -0.181838 -0.084515
15.19458 6.29911 14.69016 0.232906 -0.233056 -0.172726
16.61606 13.14640 14.53062 0.048538 -0.006662 -0.051268
14.47738 6.10414 7.05879 -0.005209 0.042246 -0.043721
16.61695 6.29451 14.68490 -0.167091 0.299728 0.243848
14.46844 12.97871 6.99822 0.087428 0.053225 0.152552
13.05835 6.10471 7.05709 -0.002995 -0.063907 0.050582
15.20195 13.13481 14.54621 0.045349 -0.000050 0.025877
16.59732 13.85413 7.87074 0.036672 0.042325 0.115872
14.49020 5.44453 13.79146 -0.224547 0.124971 0.192267
13.06460 13.98416 13.72075 0.320177 -0.300821 0.210939
15.18584 5.29020 7.98519 -0.033653 -0.062430 0.084502
13.06753 5.44693 13.79339 0.138798 -0.132025 -0.152198
15.17809 13.88980 7.85404 0.002609 -0.052027 0.049824
16.60473 5.29271 7.98738 0.024376 0.062196 -0.101948
14.50082 13.97985 13.65252 -0.242370 0.188177 -0.110300
13.02835 14.70328 8.81892 0.197869 0.044157 0.119674
15.19184 4.83245 12.71980 0.068724 -0.014840 0.035508
16.60050 14.63068 12.55880 -0.009250 0.152116 -0.149934
14.48056 4.72734 9.09003 -0.013564 0.048594 -0.142354
16.61061 4.83276 12.72406 -0.048754 -0.139530 -0.259391
14.47317 14.61981 8.86169 -0.127303 0.022896 -0.032679
13.06135 4.72794 9.08701 0.015864 -0.029735 0.060937
15.19118 14.61941 12.56890 0.181879 0.052198 0.096619
16.61041 14.97360 10.09888 -0.141689 0.084289 -0.103326
14.48354 4.49756 11.53257 0.031513 -0.049660 -0.166075
13.03967 15.03592 11.42080 0.398334 0.251064 -0.248242
15.18778 4.45981 10.29467 0.054885 -0.020995 0.115778
13.06542 4.49702 11.52794 -0.029550 -0.007746 0.097627
15.16203 15.06685 10.07422 0.296092 -0.014528 0.052034
16.60784 4.46082 10.29721 -0.030653 0.006596 -0.109950
14.48697 15.07382 11.38292 -0.218936 -0.086672 -0.041627
7.42810 17.84658 9.02067 0.268160 -0.094071 -0.064658
9.59273 18.34501 9.41705 0.323431 -0.012613 0.513536
8.29399 17.15689 11.19454 0.163021 -0.016844 0.603986
4.39667 15.80168 15.32719 -0.095744 -0.016747 -0.279591
8.40836 16.95191 13.75477 -0.230573 0.047405 -0.807680
6.24665 17.72177 13.02905 -0.093688 0.312998 -0.159973
3.42665 16.87673 9.75422 -0.086406 -0.177654 0.316176
5.06380 18.59228 9.16128 0.152659 0.190785 -0.118308
4.27315 18.55581 11.42465 0.066009 0.572546 -0.193653
5.74200 16.70799 10.74680 -0.358757 -0.058122 0.391852
4.00898 16.82113 13.28340 -0.129721 -0.111338 0.232809
10.54445 16.95915 12.37444 0.052126 -0.248687 -0.222777
11.88344 17.03758 10.01866 -0.316385 0.377725 -0.451706
2.10205 17.14177 11.89563 0.129150 -0.048512 0.060650
8.18722 16.12663 7.41424 0.141166 0.029117 0.089600
5.64680 16.28890 8.08414 -0.009189 0.051734 -0.042029
10.44626 16.71981 7.88659 0.069296 -0.214639 -0.234759
12.94759 16.58406 7.85469 -0.105657 -0.163566 0.040760
6.66818 16.26930 15.32442 -0.199346 -0.221285 -0.649872
13.00208 17.03190 12.14766 0.264090 0.254376 -0.127785
9.74776 15.55825 15.04096 0.270077 0.136730 0.354118
12.13952 15.93739 14.17182 0.262403 0.465246 -0.218866
7.94244 14.72745 16.38693 -0.278255 0.235273 0.072792
14.37198 17.11571 10.05528 -0.168656 0.091559 0.055112
-----------------------------------------------------------------------------------
total drift: 0.070487 0.088638 0.087033
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2065.6945510656 eV
energy without entropy= -2065.7620520553 energy(sigma->0) = -2065.71705140
d Force = 0.5587457E-01[ 0.334E-02, 0.108E+00] d Energy = 0.5641783E-01-0.543E-03
d Force =-0.4275556E+02[-0.428E+02,-0.427E+02] d Ewald =-0.4275612E+02 0.553E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.1579920E+00 (-0.4154623E+01)
number of electron 1023.9999622 magnetization
augmentation part 87.7593901 magnetization
free energy = -0.206585254973E+04 energy without entropy= -0.206592347477E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.1855315E+00 (-0.7842019E-01)
number of electron 1023.9999622 magnetization
augmentation part 87.8470735 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1617
0.1617
free energy = -0.206603808121E+04 energy without entropy= -0.206605063948E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.1357773E+00 (-0.3808466E-01)
number of electron 1023.9999623 magnetization
augmentation part 87.8035664 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3774
0.6212 0.1336
free energy = -0.206590230392E+04 energy without entropy= -0.206597962065E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.7512047E-02 (-0.1042372E-01)
number of electron 1023.9999622 magnetization
augmentation part 87.7777500 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5866
1.4511 0.1877 0.1210
free energy = -0.206590981597E+04 energy without entropy= -0.206596356838E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.1553096E-01 (-0.7381146E-02)
number of electron 1023.9999623 magnetization
augmentation part 87.7582420 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6386
1.8592 0.4071 0.1687 0.1194
free energy = -0.206589428501E+04 energy without entropy= -0.206595853408E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.1075721E-02 (-0.5203792E-02)
number of electron 1023.9999623 magnetization
augmentation part 87.7780721 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7069
2.2426 0.8170 0.2030 0.1183 0.1535
free energy = -0.206589536073E+04 energy without entropy= -0.206595782415E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.2609581E-02 (-0.6248533E-02)
number of electron 1023.9999622 magnetization
augmentation part 87.8218764 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6584
2.3775 0.9280 0.2305 0.1685 0.1190 0.1269
free energy = -0.206589797031E+04 energy without entropy= -0.206596638549E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.9547694E-02 (-0.3390416E-02)
number of electron 1023.9999622 magnetization
augmentation part 87.8097535 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6059
2.4159 0.9312 0.2900 0.2127 0.1561 0.1214 0.1137
free energy = -0.206588842262E+04 energy without entropy= -0.206594907495E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.1421086E-02 (-0.4293725E-03)
number of electron 1023.9999622 magnetization
augmentation part 87.7956827 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6104
2.4161 0.8299 0.8299 0.2438 0.1798 0.1548 0.1186 0.1107
free energy = -0.206588700153E+04 energy without entropy= -0.206595166365E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.3993060E-05 (-0.1398873E-03)
number of electron 1023.9999623 magnetization
augmentation part 87.7709585 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6175
2.4497 1.0496 1.0496 0.2538 0.2083 0.1701 0.1477 0.1189 0.1095
free energy = -0.206588700553E+04 energy without entropy= -0.206594944424E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.1733723E-03 (-0.1429301E-03)
number of electron 1023.9999622 magnetization
augmentation part 87.7737086 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6055
2.4539 1.1623 1.1623 0.3259 0.2489 0.1852 0.1571 0.1321 0.1187 0.1089
free energy = -0.206588683215E+04 energy without entropy= -0.206595111258E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) : 0.9388535E-04 (-0.7217831E-04)
number of electron 1023.9999623 magnetization
augmentation part 87.7825096 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5986
2.4719 1.2428 1.2428 0.4807 0.2631 0.2051 0.1747 0.1513 0.1090 0.1247
0.1185
free energy = -0.206588673827E+04 energy without entropy= -0.206595057001E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) : 0.4994201E-04 (-0.2032214E-04)
number of electron 1023.9999622 magnetization
augmentation part 87.7880809 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6042
2.4699 1.3096 1.3096 0.7030 0.3459 0.2491 0.1976 0.1661 0.1508 0.1088
0.1183 0.1213
free energy = -0.206588668833E+04 energy without entropy= -0.206595072806E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.1507461E-04 (-0.8174291E-05)
number of electron 1023.9999622 magnetization
augmentation part 87.7874327 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6084
2.4697 1.4082 1.4082 0.9057 0.4085 0.2588 0.2104 0.1802 0.1625 0.1490
0.1088 0.1204 0.1183
free energy = -0.206588670340E+04 energy without entropy= -0.206595102184E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) : 0.6556467E-05 (-0.4078757E-05)
number of electron 1023.9999622 magnetization
augmentation part 87.7874327 magnetization
free energy = -0.206588669684E+04 energy without entropy= -0.206595066609E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
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E-fermi : -2.2760 XC(G=0): -2.7050 alpha+bet : -2.4308
Fermi energy: -2.2759580028
k-point 1 : 0.0000 0.0000 0.0000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 515.47584 515.47584 515.47584
Ewald 291268.34811-88729.06000 59092.77216 -656.60302 1680.69371 -690.34700
Hartree290382.03314-70862.12461 78672.47008 -560.19408 1593.19578 -599.11808
E(xc) -3999.88791 -4045.74180 -4057.92778 -0.65361 1.64508 -0.68065
Local ************147018.60862************ 1206.01269 -3262.53459 1293.59268
n-local -521.28976 -576.63388 -522.64715 -0.06121 -15.88038 -5.25584
augment 999.32066 1035.82710 1024.22278 4.74277 4.94244 2.87127
Kinetic 14846.46087 15626.92816 15730.14949 8.92616 -5.91135 -2.90760
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 65.3333510 -16.7205665 -33.7120644 2.1696895 -3.8493026 -1.8452275
in kB 9.3293774 -2.3876393 -4.8139666 0.3098242 -0.5496672 -0.2634921
external PRESSURE = 0.7092572 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 11220.00
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.180E+00 0.472E+03 0.386E+02 -.970E-01 -.472E+03 -.387E+02 -.461E-01 0.234E+00 -.186E-01 0.195E-04 -.343E-03 0.361E-04
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-----------------------------------------------------------------------------------------------
-.471E+00 -.122E+03 -.111E+02 0.455E-12 0.107E-10 0.568E-13 0.640E+00 0.122E+03 0.113E+02 -.934E-01 0.502E-01 -.982E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84440 9.50618 5.72606 0.018426 0.030449 0.008855
1.74396 9.75243 15.83721 0.098332 0.067692 -0.013148
0.32928 9.74589 15.84853 -0.070541 0.062556 0.022767
2.42210 9.50715 5.73939 0.038256 0.062886 -0.009968
0.29251 10.74173 5.91630 0.031985 0.102752 0.025545
2.44616 8.52201 15.72658 0.052004 0.004207 0.025422
3.86566 10.98178 15.66097 -0.008801 -0.050260 0.016750
1.72036 8.28279 5.90641 0.035266 -0.040961 -0.002265
3.86400 8.52271 15.72409 0.044475 0.069291 -0.003773
1.71053 10.73447 5.88761 0.033912 0.069035 0.024264
0.30177 8.28648 5.91974 -0.057366 -0.028981 -0.006543
2.44777 10.98158 15.66383 -0.059162 -0.034401 -0.042527
3.83457 11.89537 6.27884 -0.027297 -0.104684 -0.031599
1.74144 7.34840 15.34187 0.047655 -0.110571 -0.051197
0.32381 12.12596 15.22468 0.016804 -0.060475 -0.029699
2.43152 7.12810 6.34492 -0.026168 0.002667 -0.010414
0.32467 7.34484 15.34894 -0.045403 -0.126712 -0.071293
2.41592 11.89745 6.30072 -0.088647 -0.025527 0.014343
3.85056 7.12853 6.34260 -0.002357 0.022115 -0.021763
1.74216 12.14042 15.22748 -0.068180 -0.048156 0.004159
0.29547 12.95409 7.00756 -0.084946 -0.035318 0.019688
2.44647 6.30010 14.68095 -0.127598 0.034519 0.023418
3.85536 13.23807 14.67015 0.004936 0.029103 -0.016448
1.72839 6.11250 7.05410 -0.030946 -0.033921 0.024034
3.86370 6.30218 14.67852 -0.024102 0.011411 0.048054
1.71333 12.92899 6.99325 -0.079853 -0.040703 -0.011232
0.30900 6.10899 7.05603 0.009843 0.004719 -0.006658
2.44080 13.20551 14.58750 -0.066957 0.029894 -0.035660
3.83351 13.76223 7.84978 0.064018 0.195438 0.197545
1.73806 5.44239 13.79216 -0.032693 0.037800 0.073706
0.31681 14.00713 13.62886 0.085522 0.011960 0.034780
2.43591 5.30066 7.98591 -0.031333 0.001513 -0.012366
0.31891 5.44141 13.79150 -0.026516 0.098989 0.148423
2.42161 13.77353 7.88114 0.116756 0.051750 0.043124
3.85429 5.30403 7.98530 0.027475 -0.032422 0.036450
1.73100 14.06572 13.67410 -0.010156 -0.080044 0.050730
0.30757 14.52231 8.92735 0.071284 -0.005528 -0.031935
2.44078 4.82826 12.72000 0.068337 -0.039586 -0.046041
3.89938 14.82130 12.67893 -0.121075 -0.176057 -0.119284
1.73121 4.73670 9.08832 0.002692 -0.001342 -0.000651
3.85953 4.82766 12.71983 -0.001539 -0.012437 -0.023461
1.72404 14.45346 8.93255 -0.014646 -0.000230 0.013415
0.31281 4.73295 9.08930 0.004444 0.018794 -0.061653
2.43650 14.76347 12.63620 -0.141767 -0.027538 -0.049604
3.87171 14.81301 10.12500 -0.031846 -0.225765 -0.149639
1.73301 4.49540 11.53010 0.041376 -0.015610 0.017175
0.30200 15.02377 11.35837 0.100608 -0.005432 0.082845
2.43799 4.46347 10.29481 0.027889 -0.006862 -0.054996
0.31501 4.49585 11.53139 -0.022623 -0.039913 -0.114219
2.44462 14.87825 10.09849 -0.217467 0.027897 0.008714
3.85694 4.46415 10.29277 -0.025377 -0.015541 0.047181
1.74435 15.06373 11.38005 0.027437 0.028239 0.048785
8.10505 9.51856 5.75737 -0.051710 -0.074685 0.012970
5.98821 9.75022 15.83436 -0.030075 -0.018812 0.002014
4.56905 9.75296 15.83084 -0.066817 0.016266 -0.050010
6.68188 9.51361 5.73749 0.030551 0.013137 -0.004132
4.54959 10.73851 5.85021 0.003812 -0.056478 0.001805
6.69133 8.51654 15.72979 0.065240 -0.001829 -0.015871
8.11368 10.96879 15.72182 0.088322 0.063608 0.001843
5.97593 8.28686 5.89788 0.044089 0.007598 -0.004928
8.11055 8.51069 15.74254 -0.044179 0.012152 0.021510
5.97309 10.74407 5.85194 -0.047950 0.009907 0.002435
4.55512 8.28122 5.89173 -0.037311 0.075430 -0.019309
6.69013 10.97372 15.69331 0.023587 -0.007473 0.128534
8.10494 11.92581 6.28400 0.037437 0.119931 0.062942
5.98619 7.34682 15.33678 0.021370 -0.014153 -0.010678
4.56575 12.15540 15.26973 -0.093969 -0.003142 0.150421
6.68304 7.13293 6.34828 -0.001578 0.024845 -0.020733
4.56844 7.34841 15.33454 0.023803 -0.002972 0.013957
6.67585 11.91858 6.25441 -0.027680 0.025179 0.037157
8.10086 7.13187 6.35351 0.031817 0.042416 -0.025197
5.98877 12.15647 15.32119 -0.066916 0.034931 0.123405
4.53692 12.92488 6.94786 0.009863 0.075320 0.076165
6.69346 6.29958 14.68021 -0.040383 -0.019993 0.002593
8.13642 13.29190 14.80374 -0.066830 -0.100419 0.169333
5.97737 6.11825 7.05432 -0.009510 -0.035731 0.020272
8.11131 6.29850 14.68301 0.031465 0.019172 0.027670
5.95929 12.95260 6.90600 0.082762 0.094505 0.136901
4.55826 6.11696 7.05300 0.010973 -0.026976 0.009277
6.70384 13.26524 14.79283 -0.016997 -0.046050 -0.152479
8.09234 13.92989 7.74448 0.029128 0.054016 0.094138
5.98605 5.44335 13.78915 -0.018753 0.032954 0.077119
4.57449 14.24336 13.89224 -0.058232 -0.188523 0.173625
6.68411 5.30387 7.98529 -0.034991 -0.007990 -0.004424
4.56706 5.44396 13.79088 0.064357 -0.070921 -0.064928
6.66210 13.85280 7.76330 0.092585 0.003810 0.081253
8.10218 5.30024 7.98583 0.030856 -0.027615 0.023801
6.02405 14.13133 13.85150 0.137773 0.318117 0.046570
4.55588 14.46258 8.88229 -0.062166 -0.117666 -0.003922
6.69105 4.82937 12.71803 0.009568 -0.040422 -0.050400
8.11266 14.74970 12.70248 -0.054804 0.014472 -0.362402
5.97942 4.74023 9.08677 0.002081 -0.008736 0.012473
8.10940 4.83046 12.71757 0.024753 -0.008825 0.007607
5.99448 14.40194 8.92223 -0.219987 -0.133446 -0.242316
4.56137 4.74046 9.08754 0.000666 0.015881 -0.062369
6.71491 14.48851 12.66397 -0.078725 -0.104811 -0.085441
8.10097 14.73393 10.14417 0.099534 -0.075445 0.140402
5.98277 4.49526 11.52812 0.021722 -0.013293 -0.005137
4.60365 14.81973 11.38786 0.132607 -0.070354 0.115005
6.68709 4.46429 10.29206 0.020507 -0.007239 -0.007676
4.56445 4.49425 11.52811 -0.021508 -0.006786 0.014353
6.70954 14.57271 10.16640 -0.199839 -0.058344 0.120768
8.10633 4.46321 10.29243 -0.035937 -0.017148 0.012743
6.01417 14.61299 11.41974 -0.020522 0.003047 0.187348
12.35201 9.51465 5.80549 -0.049944 0.053795 -0.001778
10.23765 9.72095 15.91366 0.010431 -0.090627 0.017972
8.81734 9.73598 15.87961 -0.004186 0.008541 0.014659
10.93372 9.51670 5.79568 0.022088 0.043168 0.010545
8.81108 10.74861 5.90141 0.027657 -0.003730 0.024169
10.94642 8.49090 15.78472 0.063541 0.036889 0.026555
12.37226 10.94118 15.75830 0.102788 -0.093913 0.039096
10.22804 8.28898 5.92933 -0.001522 0.007091 0.005387
12.37038 8.49169 15.78330 -0.155433 0.042154 0.040268
10.22848 10.74687 5.93542 0.024553 0.056708 0.022766
8.80859 8.29085 5.91978 -0.026603 0.036478 -0.002330
10.95167 10.93726 15.76444 0.102618 -0.014000 -0.016101
12.35010 11.91353 6.37038 0.020131 -0.092258 -0.021161
10.23817 7.33186 15.36102 0.004507 0.020479 0.027988
8.83310 12.13769 15.36379 -0.029782 -0.099684 0.021144
10.93334 7.12745 6.35911 0.003414 0.037816 -0.018250
8.81830 7.34000 15.35134 -0.018989 -0.095506 -0.034841
10.93192 11.91457 6.36354 0.007697 0.003220 0.012863
12.35090 7.12531 6.36170 -0.009078 -0.002252 -0.002585
10.24696 12.08681 15.32480 -0.058109 0.072103 -0.083610
8.80906 12.98589 6.91876 -0.057029 0.197898 0.156417
10.94518 6.29502 14.68888 -0.064481 -0.039503 0.001185
12.36843 13.08447 14.61640 0.137907 0.102616 -0.127387
10.22679 6.10866 7.05750 -0.012534 -0.014174 -0.000774
12.36334 6.29478 14.68972 0.056542 0.002787 0.034114
10.22586 12.98483 6.98316 -0.072477 -0.027633 0.028102
8.80734 6.11390 7.05700 0.025040 0.002305 -0.016677
10.96715 13.07027 14.60547 -0.004153 0.085009 0.050607
12.33092 13.90886 7.81302 -0.024619 0.007062 0.034404
10.23721 5.44575 13.79080 -0.038351 -0.001483 0.026068
8.84931 14.11829 13.81175 -0.009875 -0.277068 -0.100967
10.93404 5.29168 7.98481 -0.019175 0.001070 -0.026207
8.81720 5.44421 13.79022 0.035988 -0.005853 0.010860
10.92269 13.92088 7.81222 -0.070198 -0.024015 0.136850
12.35296 5.28833 7.98548 0.032452 -0.014053 0.003019
10.25871 13.96275 13.71908 -0.004844 -0.009864 0.017080
8.75869 14.64099 8.86388 0.103369 -0.088351 -0.332537
10.94155 4.83261 12.71757 -0.001696 -0.017535 -0.016786
12.35996 14.54095 12.60298 0.068674 -0.387001 -0.147825
10.22880 4.73143 9.08673 -0.000532 -0.013875 0.009307
12.36022 4.83312 12.71868 0.017580 -0.014765 -0.021018
10.22601 14.77192 8.81396 -0.017880 0.031222 0.056019
8.81048 4.73490 9.08676 -0.001389 0.008481 -0.051789
10.94060 14.57295 12.59491 -0.139010 0.109410 -0.121448
12.33546 15.01765 10.10799 0.191217 -0.014268 -0.066693
10.23272 4.49616 11.52777 0.046154 -0.008049 0.010499
8.77403 15.02161 11.39315 0.018396 0.116933 0.238551
10.93746 4.46018 10.29224 0.016698 -0.012346 0.012250
8.81466 4.49592 11.52669 -0.033762 -0.012217 0.033242
10.91379 15.04327 10.10677 -0.039196 -0.114948 -0.068250
12.35715 4.45963 10.29342 -0.030622 -0.023775 0.051780
10.23417 15.06163 11.41440 0.021244 -0.119143 -0.082721
16.59198 9.51293 5.78281 -0.028529 -0.026073 -0.009964
14.50067 9.73224 15.88894 -0.026835 0.073447 0.006935
13.08055 9.71988 15.91026 0.020940 -0.007616 0.026923
15.17565 9.51602 5.79926 -0.001040 -0.024090 -0.014917
13.05524 10.74302 5.95744 -0.030852 0.066798 0.023739
15.20467 8.50528 15.75905 -0.028885 0.058913 0.024766
16.62559 10.96952 15.68007 -0.009067 -0.006988 -0.017314
14.47362 8.28831 5.94044 0.010985 -0.030091 -0.003233
16.62319 8.51418 15.74702 -0.025572 -0.052551 0.003780
14.47044 10.74363 5.95228 -0.082636 0.085648 0.014653
13.05643 8.28735 5.94122 -0.023447 0.027932 -0.013023
15.20667 10.96268 15.70351 0.043343 -0.069767 0.002514
16.59039 11.90862 6.34611 -0.028755 0.052209 0.051548
14.49313 7.33783 15.35965 0.016060 -0.091054 -0.024876
13.08645 12.08837 15.30961 -0.049059 0.081708 -0.113265
15.18184 7.12651 6.36160 0.003709 0.033635 -0.022000
13.07364 7.33070 15.36295 0.013019 -0.016677 0.026349
15.17034 11.91578 6.36037 -0.001924 0.084802 0.080361
16.59935 7.12788 6.35698 0.001309 -0.019837 0.007756
14.50316 12.11283 15.26927 -0.017939 -0.114261 0.025195
13.04900 12.97880 7.00155 0.052122 -0.091479 -0.036369
15.19601 6.29684 14.68927 0.014344 -0.031664 -0.018313
16.61488 13.14547 14.52794 0.100052 -0.055449 0.013332
14.47755 6.10452 7.05821 -0.013060 -0.031306 0.020016
16.61480 6.29709 14.68812 0.066837 0.006255 -0.016131
14.46727 12.97982 7.00229 0.083550 -0.030672 0.087785
13.05825 6.10381 7.05757 0.023433 -0.003026 -0.006492
15.20204 13.13491 14.54617 -0.031174 0.047187 -0.013018
16.59604 13.85568 7.87368 0.078483 0.003600 0.087329
14.48779 5.44456 13.79306 0.004012 0.023024 0.038713
13.06804 13.98333 13.72162 0.091891 -0.265014 0.026779
15.18588 5.28943 7.98619 -0.030766 0.005424 -0.018411
13.06813 5.44523 13.79245 0.022024 -0.033809 -0.019686
15.17684 13.88949 7.85885 0.023418 -0.032900 0.033782
16.60480 5.29321 7.98648 0.036037 -0.011623 0.011083
14.49918 13.98471 13.65376 0.022417 0.086926 -0.025134
13.03053 14.70093 8.82025 0.066987 0.029568 0.192742
15.19343 4.83119 12.71924 -0.104996 -0.002419 0.024942
16.60007 14.63438 12.55894 0.097952 0.078948 -0.022848
14.48051 4.72764 9.08868 0.009521 0.001392 -0.016814
16.61028 4.83026 12.72004 0.018761 -0.017400 0.023565
14.47291 14.62162 8.86515 -0.019509 0.013113 -0.050831
13.06168 4.72735 9.08769 0.016512 0.012105 -0.070395
15.19484 14.62582 12.57447 -0.070690 0.078770 -0.074172
16.60860 14.97996 10.09808 0.025201 0.059158 -0.018439
14.48399 4.49654 11.52971 0.030527 -0.018231 0.032374
13.04493 15.03928 11.41769 0.128553 0.216091 -0.115977
15.18842 4.45952 10.29569 0.036608 -0.010925 -0.067622
13.06593 4.49626 11.52805 -0.075673 -0.006945 0.034726
15.16670 15.07432 10.07502 0.032027 -0.056048 0.052417
16.60790 4.46096 10.29567 -0.012196 -0.013901 0.032313
14.48754 15.07801 11.38361 -0.010204 -0.071429 -0.001835
7.43170 17.82998 9.02250 0.395535 0.047147 0.106133
9.60901 18.33162 9.43015 0.165518 -0.051103 0.501129
8.28433 17.16024 11.21927 0.263966 0.090053 0.254387
4.38590 15.80331 15.32228 -0.180130 -0.073745 -0.191547
8.38579 16.94433 13.73897 -0.111204 -0.043861 -0.639843
6.23960 17.73558 13.02710 -0.108677 0.450207 -0.142361
3.43236 16.87076 9.76905 -0.138918 -0.042995 0.258718
5.06709 18.58401 9.15335 0.140214 0.177749 -0.029450
4.27957 18.58351 11.41794 0.081441 0.394219 -0.209685
5.73882 16.70794 10.76367 -0.484459 0.031741 0.379652
4.01346 16.81686 13.28586 -0.180067 0.021420 -0.039795
10.54145 16.94298 12.36474 0.161877 -0.110068 -0.144965
11.88892 17.05294 9.99966 -0.272567 0.070342 -0.204651
2.10909 17.13898 11.89933 0.160369 -0.066848 0.088735
8.19428 16.13139 7.41982 0.138140 -0.015620 -0.012239
5.64670 16.29298 8.09193 -0.023718 0.015463 -0.103958
10.45719 16.70992 7.87896 -0.038038 -0.130759 -0.185499
12.94681 16.57134 7.84406 -0.017568 -0.168253 0.007465
6.65027 16.25217 15.29544 -0.154721 -0.207620 -0.551604
13.01005 17.04777 12.13842 0.186099 0.122640 -0.284762
9.73825 15.57112 15.03304 0.363906 0.035950 0.253398
12.17369 15.94103 14.14575 0.065067 0.454068 -0.084645
7.92927 14.73941 16.38607 -0.182755 0.180213 -0.029547
14.37674 17.12221 10.04674 -0.150575 0.123785 0.049369
-----------------------------------------------------------------------------------
total drift: 0.075362 0.098355 0.088383
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2065.8866968438 eV
energy without entropy= -2065.9506660914 energy(sigma->0) = -2065.90801993
d Force = 0.1918035E+00[ 0.120E+00, 0.264E+00] d Energy = 0.1921458E+00-0.342E-03
d Force =-0.3134021E+02[-0.311E+02,-0.316E+02] d Ewald =-0.3134100E+02 0.795E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.192146 1 .order -0.191804 -0.263657 -0.119950
(g-gl).g = 0.658E+00 g.g = 0.682E+00 gl.gl = 0.833E+00
g(Force) = 0.682E+00 g(Stress)= 0.000E+00 ortho = 0.122E-01
gamma = 0.79069
trial = 0.38133
opt step = 0.69963 (harmonic = 0.69963) maximal distance =0.06268997
next E = -2065.936415 (d E = -0.24186)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.2613779E-01 (-0.2892988E+01)
number of electron 1023.9999606 magnetization
augmentation part 87.7582696 magnetization
free energy = -0.206591284119E+04 energy without entropy= -0.206597819785E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.1216591E+00 (-0.5343366E-01)
number of electron 1023.9999605 magnetization
augmentation part 87.8283275 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1649
0.1649
free energy = -0.206603450032E+04 energy without entropy= -0.206605425094E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.8724554E-01 (-0.2443429E-01)
number of electron 1023.9999606 magnetization
augmentation part 87.7920615 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3848
0.6347 0.1350
free energy = -0.206594725478E+04 energy without entropy= -0.206601773084E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.5711799E-02 (-0.7485753E-02)
number of electron 1023.9999605 magnetization
augmentation part 87.7733746 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5964
1.4777 0.1900 0.1215
free energy = -0.206595296658E+04 energy without entropy= -0.206600475853E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.1124424E-01 (-0.5180209E-02)
number of electron 1023.9999605 magnetization
augmentation part 87.7541649 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6454
1.8720 0.4179 0.1714 0.1201
free energy = -0.206594172234E+04 energy without entropy= -0.206600164791E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.1258058E-02 (-0.3848399E-02)
number of electron 1023.9999606 magnetization
augmentation part 87.7718665 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7127
2.2713 0.8165 0.2026 0.1190 0.1544
free energy = -0.206594298040E+04 energy without entropy= -0.206600172328E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.1059538E-02 (-0.4157972E-02)
number of electron 1023.9999605 magnetization
augmentation part 87.8108528 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6592
2.3821 0.9255 0.2293 0.1704 0.1198 0.1278
free energy = -0.206594403993E+04 energy without entropy= -0.206600810725E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.6100001E-02 (-0.2321858E-02)
number of electron 1023.9999605 magnetization
augmentation part 87.7977598 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6057
2.4192 0.9270 0.2906 0.2117 0.1570 0.1216 0.1130
free energy = -0.206593793993E+04 energy without entropy= -0.206599455705E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.9884642E-03 (-0.3302831E-03)
number of electron 1023.9999605 magnetization
augmentation part 87.7864367 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6103
2.4265 0.8256 0.8256 0.2417 0.1793 0.1554 0.1193 0.1091
free energy = -0.206593695147E+04 energy without entropy= -0.206599716604E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.4369143E-04 (-0.8935783E-04)
number of electron 1023.9999605 magnetization
augmentation part 87.7655017 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6224
2.4452 1.0643 1.0643 0.2605 0.2160 0.1735 0.1499 0.1196 0.1080
free energy = -0.206593690778E+04 energy without entropy= -0.206599575552E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) : 0.1015049E-03 (-0.5406186E-04)
number of electron 1023.9999605 magnetization
augmentation part 87.7687779 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6211
2.4691 1.1932 1.1932 0.3762 0.2524 0.1912 0.1637 0.1447 0.1195 0.1077
free energy = -0.206593680627E+04 energy without entropy= -0.206599674123E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) : 0.5094977E-04 (-0.2106387E-04)
number of electron 1023.9999605 magnetization
augmentation part 87.7779429 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6077
2.4683 1.2534 1.2534 0.5057 0.2707 0.2194 0.1849 0.1078 0.1195 0.1438
0.1573
free energy = -0.206593675532E+04 energy without entropy= -0.206599637403E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) : 0.1128541E-04 (-0.1098793E-04)
number of electron 1023.9999605 magnetization
augmentation part 87.7797994 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6186
2.4759 1.3313 1.3313 0.7685 0.3726 0.2496 0.2005 0.1078 0.1195 0.1711
0.1549 0.1404
free energy = -0.206593674404E+04 energy without entropy= -0.206599658531E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.1493340E-04 (-0.8636874E-05)
number of electron 1023.9999605 magnetization
augmentation part 87.7793670 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6096
2.4628 1.4110 1.4110 0.9121 0.4066 0.2595 0.2119 0.1816 0.1077 0.1195
0.1623 0.1478 0.1312
free energy = -0.206593675897E+04 energy without entropy= -0.206599675718E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.6081245E-05 (-0.4336033E-05)
number of electron 1023.9999605 magnetization
augmentation part 87.7793670 magnetization
free energy = -0.206593675289E+04 energy without entropy= -0.206599649942E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
1 -57.8463 2 -57.8124 3 -57.7996 4 -57.8326 5 -57.8385
6 -57.8036 7 -57.8439 8 -57.8454 9 -57.8295 10 -57.8465
11 -57.8355 12 -57.8175 13 -57.8611 14 -57.8130 15 -57.8137
16 -57.8425 17 -57.8162 18 -57.8272 19 -57.8461 20 -57.8304
21 -57.8513 22 -57.8159 23 -57.9753 24 -57.8281 25 -57.8262
26 -57.8372 27 -57.8299 28 -57.8758 29 -57.9545 30 -57.8103
31 -57.8651 32 -57.8291 33 -57.8161 34 -57.8551 35 -57.8374
36 -57.8537 37 -57.9684 38 -57.8293 39 -58.2978 40 -57.8378
41 -57.8312 42 -58.0356 43 -57.8383 44 -58.3441 45 -58.4749
46 -57.8317 47 -58.0984 48 -57.8235 49 -57.8233 50 -58.1881
51 -57.8264 52 -58.2641 53 -57.8449 54 -57.8519 55 -57.8369
56 -57.8342 57 -57.8589 58 -57.8446 59 -57.9957 60 -57.8541
61 -57.8670 62 -57.8680 63 -57.8400 64 -57.9383 65 -57.9297
66 -57.8462 67 -57.8652 68 -57.8417 69 -57.8416 70 -57.8889
71 -57.8461 72 -57.9708 73 -57.8420 74 -57.8357 75 -58.3243
76 -57.8332 77 -57.8476 78 -57.9377 79 -57.8259 80 -58.2954
81 -58.2556 82 -57.8345 83 -58.2081 84 -57.8366 85 -57.8244
86 -58.2361 87 -57.8468 88 -58.3138 89 -58.2617 90 -57.8460
91 -58.4137 92 -57.8413 93 -57.8511 94 -58.3554 95 -57.8380
96 -58.0663 97 -58.3349 98 -57.8395 99 -58.6084 100 -57.8331
101 -57.8292 102 -58.3633 103 -57.8385 104 -58.4108 105 -57.8295
106 -57.9176 107 -57.8898 108 -57.8355 109 -57.8604 110 -57.8789
111 -57.8974 112 -57.8548 113 -57.8615 114 -57.8686 115 -57.8449
116 -57.9263 117 -57.8843 118 -57.8820 119 -58.0485 120 -57.8488
121 -57.8715 122 -57.8824 123 -57.8493 124 -57.9642 125 -57.9120
126 -57.8542 127 -57.9795 128 -57.8396 129 -57.8617 130 -57.8891
131 -57.8348 132 -58.0608 133 -58.1664 134 -57.8488 135 -58.5303
136 -57.8457 137 -57.8463 138 -58.0977 139 -57.8517 140 -58.5160
141 -58.3239 142 -57.8546 143 -58.5348 144 -57.8496 145 -57.8562
146 -58.3894 147 -57.8477 148 -58.8580 149 -58.5244 150 -57.8490
151 -58.4465 152 -57.8407 153 -57.8422 154 -58.5407 155 -57.8394
156 -58.4728 157 -57.8337 158 -57.8351 159 -57.8538 160 -57.8346
161 -57.8540 162 -57.8266 163 -57.7937 164 -57.8473 165 -57.7981
166 -57.8682 167 -57.8430 168 -57.8349 169 -57.8601 170 -57.8486
171 -57.8769 172 -57.8422 173 -57.8596 174 -57.8737 175 -57.8448
176 -57.8103 177 -57.9080 178 -57.8278 179 -57.8222 180 -57.8352
181 -57.8262 182 -57.9202 183 -57.8382 184 -57.8491 185 -57.9194
186 -57.8376 187 -58.2263 188 -57.8379 189 -57.8437 190 -57.9719
191 -57.8432 192 -57.9746 193 -58.3044 194 -57.8388 195 -57.8974
196 -57.8477 197 -57.8325 198 -58.3345 199 -57.8470 200 -58.0053
201 -58.0623 202 -57.8408 203 -58.4885 204 -57.8287 205 -57.8395
206 -58.2909 207 -57.8266 208 -58.4927 209 -70.8244 210 -70.4721
211 -70.6099 212 -70.4004 213 -70.9374 214 -70.2913 215 -70.6062
216 -70.6307 217 -70.5228 218 -71.1483 219 -71.0077 220 -70.4032
221 -70.9285 222 -70.2296 223 -70.4446 224 -70.3237 225 -70.7480
226 -70.1181 227 -70.9443 228 -70.6018 229 -70.6594 230 -70.2182
231 -70.4422 232 -70.0797
E-fermi : -2.2765 XC(G=0): -2.7043 alpha+bet : -2.4308
Fermi energy: -2.2765146117
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2160 2.00000
2 -21.9635 2.00000
3 -21.9608 2.00000
4 -21.8586 2.00000
5 -21.7128 2.00000
6 -21.6537 2.00000
7 -21.6243 2.00000
8 -21.5902 2.00000
9 -21.5632 2.00000
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11 -21.5298 2.00000
12 -21.2851 2.00000
13 -21.2816 2.00000
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18 -20.7705 2.00000
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20 -20.7415 2.00000
21 -20.7100 2.00000
22 -20.6575 2.00000
23 -20.6267 2.00000
24 -20.4778 2.00000
25 -20.4733 2.00000
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27 -20.4412 2.00000
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93 -16.4706 2.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
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-----------------------------------------------------------------------------------------------
-.950E+00 -.122E+03 -.109E+02 -.102E-11 -.155E-10 0.102E-11 0.793E+00 0.122E+03 0.109E+02 0.229E+00 0.534E-01 0.152E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84416 9.50792 5.72570 0.040080 -0.091299 0.016882
1.74119 9.75315 15.83787 0.391073 -0.075458 -0.032835
0.33022 9.74448 15.84891 -0.220852 0.130041 0.026279
2.42189 9.50557 5.73895 0.018793 0.185196 -0.003287
0.29184 10.74069 5.91581 0.046418 0.200641 0.053614
2.44859 8.51960 15.72671 -0.198151 0.209504 0.064528
3.86512 10.98123 15.66020 0.090615 -0.008861 0.016452
1.71953 8.28205 5.90624 0.085974 -0.056254 0.002191
3.86272 8.52332 15.72460 0.173864 -0.050448 -0.030910
1.71026 10.73598 5.88742 0.050579 -0.053283 0.006238
0.30181 8.28520 5.91971 -0.095744 0.049870 -0.025909
2.44906 10.98025 15.66367 -0.232210 0.024021 -0.062621
3.83353 11.89593 6.27966 0.038358 -0.132705 -0.048757
1.73898 7.34964 15.34277 0.285992 -0.268653 -0.125564
0.32410 12.12517 15.22356 -0.123680 -0.107617 -0.009566
2.43136 7.12711 6.34524 -0.025723 0.044752 -0.036678
0.32722 7.34244 15.34801 -0.322248 0.146215 0.058501
2.41675 11.89782 6.30092 -0.198173 -0.017813 0.024538
3.85019 7.12775 6.34259 0.022743 0.016632 -0.012200
1.73879 12.14005 15.22689 0.163768 -0.056220 0.008042
0.29515 12.95445 7.00872 -0.134815 -0.018496 0.039337
2.44536 6.29954 14.68113 -0.026964 0.065182 0.041879
3.85559 13.24094 14.67099 -0.073437 -0.099838 0.068941
1.72854 6.11288 7.05375 -0.039074 -0.109243 0.089308
3.86542 6.30054 14.67811 -0.189135 0.087422 0.110450
1.71139 12.92835 6.99385 0.016946 0.002273 0.019821
0.30905 6.10812 7.05667 0.012922 0.073551 -0.067960
2.44023 13.20565 14.58765 -0.097601 0.002175 -0.039397
3.83348 13.76449 7.85038 0.013318 0.150492 0.159327
1.74023 5.44121 13.79153 -0.193805 0.067822 0.115125
0.31652 14.00476 13.62913 0.080720 0.096792 -0.057071
2.43606 5.29984 7.98709 -0.033895 0.072210 -0.118064
0.31950 5.44017 13.79141 -0.086326 0.136463 0.161201
2.41898 13.77393 7.88236 0.238043 0.041222 0.024139
3.85448 5.30457 7.98457 0.015682 -0.103322 0.133384
1.73028 14.06445 13.67220 -0.009921 -0.127868 0.133346
0.30712 14.52398 8.92887 0.053849 -0.014722 -0.061661
2.44042 4.82758 12.71984 0.156005 -0.072954 -0.124666
3.89971 14.81880 12.67893 -0.189671 -0.179051 -0.059305
1.73123 4.73706 9.08726 0.006967 -0.046454 0.115345
3.86067 4.82718 12.71982 -0.109196 -0.024857 -0.043849
1.72339 14.45363 8.93464 -0.077641 -0.017071 -0.059306
0.31315 4.73241 9.09066 -0.009774 0.067810 -0.201694
2.43590 14.76264 12.63719 -0.138991 0.007975 -0.175685
3.87295 14.81397 10.12360 -0.177046 -0.242431 -0.033947
1.73302 4.49470 11.52776 0.039118 0.007674 0.186026
0.30027 15.02365 11.35950 0.160770 0.031598 -0.008921
2.43785 4.46330 10.29583 0.048467 0.001271 -0.208550
0.31517 4.49572 11.53195 -0.011828 -0.077156 -0.290320
2.44231 14.87816 10.09841 -0.044414 0.017249 0.003067
3.85690 4.46413 10.29109 -0.032558 -0.030665 0.183934
1.74333 15.06200 11.37793 0.009806 0.038683 0.196973
8.10531 9.52056 5.75742 -0.050607 -0.223834 0.013421
5.99012 9.75084 15.83401 -0.126891 -0.122252 0.011484
4.56909 9.75146 15.83007 -0.036796 0.124393 -0.051591
6.68294 9.51288 5.73735 -0.051988 0.091298 -0.000753
4.54974 10.73958 5.85024 -0.032333 -0.069145 -0.000039
6.69267 8.51602 15.72951 -0.028658 -0.020729 -0.024945
8.11479 10.97106 15.72270 0.026074 -0.154330 0.051042
5.97556 8.28686 5.89770 0.095259 -0.036297 0.009638
8.10994 8.51044 15.74287 0.006923 -0.026780 0.020576
5.97256 10.74517 5.85186 -0.017648 -0.078648 -0.010071
4.55520 8.28004 5.89161 -0.072000 0.161593 -0.030221
6.68919 10.97374 15.69637 0.138701 0.056590 0.125591
8.10491 11.92612 6.28488 0.034046 0.125474 0.065909
5.98611 7.34436 15.33655 0.018925 0.122443 0.049214
4.56708 12.15850 15.27213 -0.203346 -0.101322 0.183375
6.68341 7.13154 6.34875 -0.040673 0.097295 -0.057024
4.56852 7.34732 15.33512 0.026257 0.002672 0.007994
6.67514 11.91789 6.25442 0.031173 0.110389 0.079610
8.10056 7.13163 6.35320 0.071409 0.032306 -0.012379
5.98876 12.15770 15.32858 -0.106671 0.040395 0.083407
4.53651 12.92325 6.94853 0.036649 0.200015 0.155302
6.69307 6.29928 14.68121 -0.002855 -0.103931 -0.065586
8.13799 13.28913 14.80689 -0.210015 -0.036497 0.141637
5.97701 6.11832 7.05422 0.019839 -0.085689 0.062553
8.11162 6.29750 14.68340 0.015571 0.042336 0.039395
5.96018 12.95329 6.90731 0.020166 0.063608 0.129156
4.55841 6.11579 7.05408 -0.000497 0.044936 -0.063909
6.70201 13.26495 14.79700 0.136284 -0.057003 -0.117271
8.09355 13.93400 7.74728 -0.030731 0.000890 0.035255
5.98612 5.44252 13.78926 -0.035691 0.029468 0.066421
4.57267 14.24388 13.89586 -0.069889 -0.157354 0.102431
6.68407 5.30333 7.98608 -0.036461 0.038511 -0.081043
4.56619 5.44349 13.79085 0.179664 -0.098536 -0.079588
6.66085 13.85380 7.76655 0.229876 -0.023253 0.015531
8.10196 5.30035 7.98539 0.045305 -0.070616 0.087807
6.02110 14.13007 13.85704 0.300810 0.457428 -0.159499
4.55723 14.46684 8.88228 -0.091735 -0.200585 -0.027521
6.69068 4.82814 12.71681 0.046492 -0.003142 0.037676
8.11188 14.74493 12.70152 -0.160983 -0.037004 -0.384092
5.97942 4.74053 9.08551 -0.002302 -0.050139 0.126699
8.10955 4.82982 12.71812 0.021989 -0.034686 -0.064458
5.99569 14.40060 8.92443 -0.303481 -0.091956 -0.256121
4.56129 4.74013 9.08823 0.013755 0.049713 -0.166685
6.71211 14.48032 12.65913 0.004329 -0.115226 0.141284
8.09938 14.74131 10.14300 0.088561 -0.128243 0.183412
5.98335 4.49485 11.52777 -0.035990 -0.020416 -0.016080
4.60196 14.82034 11.38950 0.199275 -0.089667 0.002099
6.68718 4.46403 10.29249 0.014137 0.000102 -0.089052
4.56404 4.49384 11.52834 0.021014 -0.011040 -0.047211
6.70933 14.57649 10.16644 -0.181419 -0.083672 0.050664
8.10632 4.46308 10.29110 -0.042374 -0.031957 0.106829
6.01376 14.61360 11.41685 -0.089287 -0.035328 0.315482
12.35230 9.51500 5.80509 -0.106840 0.050088 0.005440
10.23847 9.72203 15.91531 -0.103483 -0.287561 0.014809
8.81605 9.73400 15.88067 0.055986 0.163173 0.005838
10.93301 9.51687 5.79590 0.073755 0.109213 0.010070
8.81109 10.74773 5.90194 0.037054 0.138808 0.048065
10.94643 8.49001 15.78642 0.067332 -0.016247 0.010427
12.37458 10.94243 15.75977 -0.130970 -0.264927 0.074027
10.22836 8.28962 5.92908 -0.030041 -0.038617 0.019952
12.37127 8.48926 15.78474 -0.295425 0.119098 0.064788
10.22813 10.74930 5.93581 0.037056 -0.047946 0.005583
8.80879 8.29092 5.91943 -0.045397 0.058072 0.001035
10.95010 10.93348 15.76646 0.255621 0.364255 -0.127153
12.34950 11.91492 6.37060 -0.004362 -0.128852 -0.042397
10.23779 7.32894 15.36131 0.012722 0.174541 0.101016
8.83466 12.13538 15.36383 -0.037979 0.011597 0.011599
10.93339 7.12675 6.35907 0.015755 0.086489 -0.039182
8.81843 7.33926 15.35206 -0.035315 -0.135509 -0.054644
10.93108 11.91627 6.36359 0.036508 0.010479 0.022721
12.35130 7.12548 6.36134 -0.042731 -0.055826 0.022872
10.24755 12.09016 15.32166 -0.032743 -0.258086 0.088285
8.80907 12.98793 6.91893 -0.056503 0.210133 0.203973
10.94480 6.29433 14.68991 -0.031005 -0.075148 -0.021542
12.36910 13.08444 14.61258 0.095780 -0.036696 0.043247
10.22695 6.10865 7.05715 -0.023116 -0.047561 0.028608
12.36284 6.29433 14.69072 0.102163 -0.038946 -0.006328
10.22679 12.98632 6.98436 -0.145015 -0.026196 0.024579
8.80732 6.11293 7.05755 0.030381 0.055209 -0.064078
10.96521 13.07115 14.60503 0.224683 0.132087 0.013146
12.33127 13.90841 7.81382 0.000628 0.008324 0.036985
10.23703 5.44575 13.79210 -0.009102 -0.065126 -0.060596
8.84926 14.10741 13.80831 -0.079338 -0.076567 -0.050223
10.93392 5.29106 7.98529 0.004628 0.043780 -0.094538
8.81751 5.44317 13.79027 0.022389 0.015380 0.041840
10.92355 13.92117 7.81448 -0.126395 0.021191 0.185862
12.35321 5.28861 7.98467 0.018792 -0.062615 0.073109
10.25795 13.96571 13.72365 0.095008 0.097530 -0.135622
8.75883 14.64834 8.86630 0.127237 -0.159442 -0.400822
10.94189 4.83153 12.71693 -0.036925 0.024549 0.068872
12.35908 14.53107 12.59755 0.303793 -0.238235 -0.130934
10.22883 4.73150 9.08542 -0.008340 -0.053274 0.122773
12.35997 4.83266 12.71953 0.049292 -0.052050 -0.112036
10.22669 14.77545 8.81872 0.009383 -0.033497 -0.093483
8.81043 4.73431 9.08769 0.008298 0.045773 -0.167259
10.94356 14.57932 12.59594 -0.379634 0.009527 -0.071982
12.33509 15.01012 10.10948 0.236619 0.224537 -0.128256
10.23302 4.49559 11.52753 0.031115 -0.009138 0.015303
8.77146 15.02605 11.39094 0.067175 0.109854 0.351015
10.93738 4.45967 10.29292 0.032472 -0.001912 -0.087815
8.81478 4.49517 11.52597 -0.047724 -0.000494 0.066623
10.91461 15.05024 10.10716 -0.009766 -0.191069 -0.004611
12.35743 4.45939 10.29150 -0.049686 -0.037471 0.199100
10.23278 15.06432 11.41435 0.063352 -0.165296 -0.132255
16.59086 9.51263 5.78243 0.038269 -0.070184 -0.009632
14.50243 9.73058 15.88981 -0.240955 0.108399 0.011371
13.07733 9.71829 15.91225 0.302767 0.029091 0.021012
15.17558 9.51470 5.79863 -0.016639 0.057192 -0.017199
13.05338 10.74505 5.95708 0.077716 -0.024588 0.006341
15.20496 8.50361 15.75902 -0.037667 0.159002 0.055885
16.62518 10.96749 15.68071 0.011954 0.080905 -0.048337
14.47387 8.28905 5.93988 -0.016608 -0.145009 0.021927
16.62150 8.51610 15.74741 0.149486 -0.292947 -0.046239
14.47075 10.74319 5.95134 -0.173457 0.145512 0.036720
13.05621 8.28626 5.94121 0.007639 0.120113 -0.032915
15.20594 10.96197 15.70400 0.107653 -0.096168 0.003584
16.59146 11.90987 6.34706 -0.177568 -0.015908 0.024830
14.49250 7.33909 15.36094 0.064625 -0.282445 -0.115539
13.08651 12.08601 15.30945 -0.022091 0.270909 -0.207080
15.18202 7.12540 6.36179 -0.007300 0.120992 -0.064116
13.07357 7.32988 15.36414 0.041995 -0.053990 0.010256
15.16778 11.91679 6.36091 0.155349 0.070177 0.092369
16.59927 7.12837 6.35641 0.007459 -0.110221 0.053627
14.50412 12.11284 15.26912 -0.072017 -0.137642 0.025837
13.04834 12.97759 7.00218 0.070498 -0.015852 0.004097
15.19720 6.29495 14.68852 -0.167141 0.133461 0.108537
16.61389 13.14470 14.52570 0.141153 -0.096690 0.067858
14.47768 6.10484 7.05774 -0.020327 -0.092306 0.072775
16.61300 6.29925 14.69081 0.259376 -0.235380 -0.229262
14.46628 12.98075 7.00569 0.079510 -0.100642 0.033668
13.05816 6.10306 7.05797 0.046117 0.047922 -0.054362
15.20212 13.13499 14.54614 -0.092565 0.085518 -0.043339
16.59497 13.85698 7.87613 0.113616 -0.028356 0.064198
14.48578 5.44459 13.79439 0.194253 -0.060888 -0.087313
13.07092 13.98265 13.72235 -0.097135 -0.243730 -0.127896
15.18591 5.28878 7.98702 -0.027355 0.061814 -0.104157
13.06864 5.44380 13.79167 -0.075368 0.047476 0.090306
15.17580 13.88922 7.86286 0.040774 -0.016792 0.020824
16.60485 5.29363 7.98573 0.044618 -0.073161 0.104984
14.49782 13.98878 13.65479 0.243494 0.003822 0.045260
13.03234 14.69897 8.82137 -0.043159 0.017961 0.254922
15.19477 4.83013 12.71878 -0.248498 0.007189 0.015310
16.59972 14.63747 12.55906 0.190364 0.017551 0.083013
14.48047 4.72790 9.08756 0.027964 -0.038006 0.087419
16.61001 4.82817 12.71668 0.072644 0.083327 0.259410
14.47269 14.62313 8.86804 0.071175 0.004545 -0.065903
13.06196 4.72686 9.08826 0.017816 0.047041 -0.180286
15.19791 14.63117 12.57911 -0.283702 0.100896 -0.215478
16.60709 14.98526 10.09742 0.170740 0.037241 0.052146
14.48437 4.49568 11.52732 0.028007 0.007625 0.198367
13.04931 15.04209 11.41509 -0.099524 0.176815 -0.013174
15.18895 4.45928 10.29653 0.022999 -0.002642 -0.221211
13.06636 4.49562 11.52813 -0.113162 -0.006229 -0.016976
15.17059 15.08055 10.07569 -0.193212 -0.089296 0.051624
16.60795 4.46108 10.29439 0.002000 -0.031173 0.150722
14.48801 15.08152 11.38418 0.165289 -0.059080 0.031672
7.43470 17.81612 9.02403 0.485099 0.170459 0.250752
9.62260 18.32044 9.44108 0.045121 -0.072649 0.487179
8.27627 17.16302 11.23992 0.351649 0.178621 -0.058323
4.37691 15.80467 15.31818 -0.251864 -0.123105 -0.112946
8.36694 16.93801 13.72579 -0.006835 -0.117431 -0.480392
6.23371 17.74710 13.02546 -0.123008 0.566140 -0.117524
3.43712 16.86578 9.78143 -0.189114 0.084229 0.208787
5.06984 18.57710 9.14673 0.132932 0.170406 0.045219
4.28494 18.60662 11.41234 0.094213 0.240988 -0.227010
5.73617 16.70789 10.77776 -0.583411 0.108599 0.363243
4.01720 16.81329 13.28791 -0.224077 0.132480 -0.267479
10.53895 16.92949 12.35664 0.255496 0.020865 -0.068467
11.89349 17.06577 9.98380 -0.246385 -0.164935 0.000476
2.11497 17.13665 11.90242 0.177824 -0.084943 0.107427
8.20017 16.13537 7.42448 0.138300 -0.056908 -0.100826
5.64662 16.29638 8.09843 -0.041578 -0.019999 -0.154771
10.46632 16.70167 7.87259 -0.126717 -0.061312 -0.147945
12.94616 16.56072 7.83518 0.058844 -0.171252 -0.018611
6.63532 16.23787 15.27125 -0.115251 -0.202107 -0.463546
13.01671 17.06102 12.13071 0.129016 0.018111 -0.410579
9.73031 15.58186 15.02643 0.430964 -0.046566 0.184632
12.20221 15.94407 14.12399 -0.092007 0.455278 0.022570
7.91827 14.74940 16.38534 -0.103787 0.137068 -0.114511
14.38071 17.12764 10.03962 -0.133587 0.150836 0.040482
-----------------------------------------------------------------------------------
total drift: 0.072152 0.100175 0.085788
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2065.9367528901 eV
energy without entropy= -2065.9964994238 energy(sigma->0) = -2065.95666840
d Force = 0.4974914E-01[-0.623E-03, 0.100E+00] d Energy = 0.5005605E-01-0.307E-03
d Force =-0.2582381E+02[-0.257E+02,-0.260E+02] d Ewald =-0.2582417E+02 0.360E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.1127638E+00 (-0.5543119E+01)
number of electron 1023.9999587 magnetization
augmentation part 87.7407744 magnetization
free energy = -0.206604952281E+04 energy without entropy= -0.206611182838E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.2525874E+00 (-0.1105567E+00)
number of electron 1023.9999585 magnetization
augmentation part 87.8532220 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1574
0.1574
free energy = -0.206630211022E+04 energy without entropy= -0.206630225524E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.1826306E+00 (-0.4785815E-01)
number of electron 1023.9999587 magnetization
augmentation part 87.7985666 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3392
0.5487 0.1297
free energy = -0.206611947964E+04 energy without entropy= -0.206618878578E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.4584932E-02 (-0.1484894E-01)
number of electron 1023.9999586 magnetization
augmentation part 87.7561615 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5387
1.3214 0.1785 0.1161
free energy = -0.206612406458E+04 energy without entropy= -0.206616947414E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.1166640E-01 (-0.1063750E-01)
number of electron 1023.9999587 magnetization
augmentation part 87.7475974 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5595
1.6767 0.2930 0.1552 0.1132
free energy = -0.206611239817E+04 energy without entropy= -0.206616918713E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) : 0.5387091E-02 (-0.1047974E-01)
number of electron 1023.9999587 magnetization
augmentation part 87.7483479 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6512
2.1016 0.7253 0.1889 0.1307 0.1097
free energy = -0.206610701108E+04 energy without entropy= -0.206616073592E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.2793817E-02 (-0.8363545E-02)
number of electron 1023.9999587 magnetization
augmentation part 87.8074976 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6395
2.3137 0.9014 0.2230 0.1679 0.1231 0.1080
free energy = -0.206610980490E+04 energy without entropy= -0.206616650963E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.1138879E-01 (-0.3770237E-02)
number of electron 1023.9999586 magnetization
augmentation part 87.7975052 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5903
2.3454 0.9237 0.2829 0.2002 0.1495 0.1072 0.1229
free energy = -0.206609841611E+04 energy without entropy= -0.206614964019E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.2214130E-02 (-0.8761251E-03)
number of electron 1023.9999587 magnetization
augmentation part 87.7825612 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5892
2.3826 0.7750 0.7750 0.2369 0.1752 0.1420 0.1069 0.1199
free energy = -0.206609620198E+04 energy without entropy= -0.206614980816E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) :-0.6962250E-04 (-0.3209669E-03)
number of electron 1023.9999587 magnetization
augmentation part 87.7614258 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6057
2.4139 1.0352 1.0352 0.2550 0.1935 0.1614 0.1067 0.1313 0.1189
free energy = -0.206609627160E+04 energy without entropy= -0.206615075492E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) : 0.4084738E-03 (-0.1533898E-03)
number of electron 1023.9999587 magnetization
augmentation part 87.7522021 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6012
2.4518 1.1480 1.1480 0.3202 0.2517 0.1842 0.1544 0.1067 0.1287 0.1183
free energy = -0.206609586313E+04 energy without entropy= -0.206614933410E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.9292329E-04 (-0.5667554E-04)
number of electron 1023.9999587 magnetization
augmentation part 87.7682523 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5932
2.4683 1.2145 1.2145 0.4967 0.2606 0.1981 0.1769 0.1454 0.1067 0.1259
0.1171
free energy = -0.206609577021E+04 energy without entropy= -0.206614997898E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) : 0.7429777E-04 (-0.2346280E-04)
number of electron 1023.9999587 magnetization
augmentation part 87.7745968 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5999
2.4763 1.2790 1.2790 0.7303 0.3334 0.2514 0.1918 0.1639 0.1436 0.1067
0.1256 0.1172
free energy = -0.206609569591E+04 energy without entropy= -0.206614958040E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.1469642E-04 (-0.1079183E-04)
number of electron 1023.9999587 magnetization
augmentation part 87.7739032 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6098
2.4875 1.3993 1.3993 0.9196 0.4129 0.2629 0.2106 0.1847 0.1604 0.1067
0.1417 0.1171 0.1251
free energy = -0.206609571060E+04 energy without entropy= -0.206614990337E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) : 0.1031354E-04 (-0.5585913E-05)
number of electron 1023.9999587 magnetization
augmentation part 87.7714576 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6117
2.4942 1.4614 1.4614 0.9335 0.5678 0.3630 0.2523 0.2028 0.1805 0.1581
0.1067 0.1402 0.1171 0.1251
free energy = -0.206609570029E+04 energy without entropy= -0.206614964774E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.1011021E-04 (-0.2737342E-05)
number of electron 1023.9999587 magnetization
augmentation part 87.7705558 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6256
2.5054 1.7701 1.2303 1.0011 1.0011 0.3936 0.2586 0.2169 0.1895 0.1717
0.1561 0.1067 0.1401 0.1171 0.1251
free energy = -0.206609571040E+04 energy without entropy= -0.206614949294E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.7392147E-05 (-0.1259048E-05)
number of electron 1023.9999587 magnetization
augmentation part 87.7705558 magnetization
free energy = -0.206609571779E+04 energy without entropy= -0.206614966102E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
1 -57.8450 2 -57.8083 3 -57.7983 4 -57.8341 5 -57.8413
6 -57.7990 7 -57.8399 8 -57.8458 9 -57.8221 10 -57.8458
11 -57.8349 12 -57.8096 13 -57.8647 14 -57.8112 15 -57.8096
16 -57.8412 17 -57.8123 18 -57.8270 19 -57.8462 20 -57.8278
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603 0.8031 -0.00000
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612 1.3114 -0.00000
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614 1.3982 -0.00000
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618 1.5701 -0.00000
619 1.6056 -0.00000
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626 1.8163 -0.00000
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628 1.8712 -0.00000
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630 1.9049 -0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.196 13.558 0.000 -0.000 0.000 -0.000 -0.001 -0.000
13.558 18.029 0.000 -0.000 0.000 -0.000 -0.001 -0.000
0.000 0.000 -4.330 0.000 -0.000 8.470 -0.000 0.000
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0.000 0.000 -0.000 -0.001 -4.330 0.000 0.002 8.470
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-0.001 -0.001 -0.000 8.461 0.002 0.000 -18.695 -0.003
-0.000 -0.000 0.000 0.002 8.470 -0.000 -0.003 -18.704
total augmentation occupancy for first ion, spin component: 1
8.246 -3.677 0.008 0.160 -0.012 0.001 0.026 -0.002
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0.008 -0.005 1.815 -0.009 0.001 0.171 -0.002 0.000
0.160 -0.094 -0.009 1.218 0.025 -0.002 0.078 0.006
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0.026 -0.014 -0.002 0.078 0.006 -0.000 0.005 0.001
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 515.47584 515.47584 515.47584
Ewald 291319.09920-88601.45268 58955.04734 -663.90107 1652.87453 -684.21291
Hartree290443.74565-70734.68314 78522.75760 -557.56323 1561.51085 -605.20056
E(xc) -4000.09365 -4045.65416 -4058.04674 -0.56665 1.66099 -0.74506
Local ************146762.96029************ 1209.81774 -3202.63587 1294.59311
n-local -520.86812 -575.41976 -519.72507 -0.82756 -16.20211 -4.06355
augment 1000.45742 1035.57456 1022.94701 4.81464 4.87795 2.74035
Kinetic 14849.75258 15624.03270 15727.54554 9.67042 -6.38766 -3.36175
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 65.7837029 -19.1663522 -32.2195624 1.4442791 -4.3013303 -0.2503821
in kB 9.3936860 -2.7368890 -4.6008425 0.2062381 -0.6142151 -0.0357537
external PRESSURE = 0.6853182 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 11220.00
direct lattice vectors reciprocal lattice vectors
17.000000000 0.000000000 0.000000000 0.058823529 0.000000000 0.000000000
0.000000000 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000
0.000000000 0.000000000 22.000000000 0.000000000 0.000000000 0.045454545
length of vectors
17.000000000 30.000000000 22.000000000 0.058823529 0.033333333 0.045454545
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.345E+03 -.801E+03 -.109E+04 -.340E+03 0.802E+03 0.108E+04 -.490E+01 -.117E+01 0.732E+01 0.274E-02 0.245E-02 0.362E-03
-.121E+03 -.123E+04 -.657E+03 0.120E+03 0.123E+04 0.656E+03 0.138E+01 0.115E+01 0.899E+00 0.111E-01 0.585E-02 -.119E-01
0.393E+02 -.138E+04 -.514E+03 -.404E+02 0.138E+04 0.512E+03 0.101E+01 0.488E+01 0.189E+01 0.172E-01 0.107E-01 -.136E-01
0.451E+03 -.108E+04 0.523E+03 -.448E+03 0.108E+04 -.519E+03 -.359E+01 -.104E+01 -.403E+01 0.739E-02 0.834E-02 0.994E-02
0.205E+03 -.143E+04 0.586E+03 -.203E+03 0.142E+04 -.581E+03 -.125E+01 0.864E+01 -.506E+01 0.295E-02 0.557E-03 0.225E-01
0.273E+03 -.152E+04 -.141E+03 -.271E+03 0.151E+04 0.138E+03 -.144E+01 0.817E+01 0.234E+01 0.136E-01 0.622E-02 0.488E-02
0.641E+02 -.957E+03 0.676E+02 -.648E+02 0.961E+03 -.669E+02 0.123E+00 -.413E+01 -.489E+00 0.973E-02 0.170E-01 0.142E-01
0.322E+03 -.111E+04 -.623E+03 -.321E+03 0.111E+04 0.622E+03 -.925E+00 0.400E+00 0.343E+00 0.152E-01 0.174E-01 -.153E-01
-.174E+03 -.128E+04 -.386E+03 0.175E+03 0.128E+04 0.384E+03 -.173E+00 0.196E+01 0.118E+01 -.166E-01 -.419E-03 0.205E-01
-.183E+03 -.130E+04 0.233E+03 0.185E+03 0.130E+04 -.233E+03 -.158E+01 0.154E+01 0.200E+00 -.189E-01 0.418E-02 0.366E-01
0.499E+03 -.123E+04 -.239E+03 -.491E+03 0.123E+04 0.237E+03 -.798E+01 0.154E+01 0.220E+01 0.964E-02 0.904E-02 -.669E-02
0.287E+02 -.851E+03 0.107E+04 -.277E+02 0.851E+03 -.106E+04 -.917E+00 -.819E+00 -.645E+01 -.104E-01 0.529E-02 0.144E-01
0.226E+03 -.883E+03 0.967E+03 -.225E+03 0.885E+03 -.962E+03 -.165E+01 -.207E+01 -.545E+01 -.429E-02 0.750E-02 0.164E-01
-.139E+03 -.102E+04 0.923E+03 0.139E+03 0.102E+04 -.919E+03 0.293E+00 -.314E+00 -.422E+01 -.171E-01 0.444E-02 0.122E-01
-.303E+03 -.105E+04 0.919E+03 0.298E+03 0.104E+04 -.912E+03 0.445E+01 0.639E+00 -.757E+01 0.339E-02 -.395E-02 0.534E-03
0.854E+02 -.969E+03 -.974E+03 -.857E+02 0.968E+03 0.973E+03 0.174E+00 0.712E+00 0.234E+00 0.242E-01 0.897E-02 -.125E-01
-.363E+03 -.134E+04 -.419E+03 0.359E+03 0.133E+04 0.416E+03 0.412E+01 0.317E+01 0.316E+01 -.157E-01 -.267E-02 0.290E-01
-.275E+03 -.850E+03 -.103E+04 0.272E+03 0.850E+03 0.103E+04 0.337E+01 0.727E+00 0.297E+01 0.472E-02 0.136E-01 -.900E-02
-.317E+03 -.994E+03 -.934E+03 0.314E+03 0.993E+03 0.928E+03 0.256E+01 0.528E+00 0.606E+01 -.149E-01 0.610E-02 0.302E-02
-.354E+02 -.506E+03 -.125E+04 0.364E+02 0.510E+03 0.124E+04 -.103E+01 -.337E+01 0.742E+01 0.164E-01 0.608E-02 -.691E-02
-.402E+03 -.131E+04 0.237E+03 0.395E+03 0.131E+04 -.236E+03 0.672E+01 0.240E+01 -.120E+01 0.678E-02 0.209E-02 0.220E-01
-----------------------------------------------------------------------------------------------
-.106E+01 -.123E+03 -.106E+02 -.131E-11 -.227E-12 0.219E-11 0.111E+01 0.123E+03 0.103E+02 0.182E-01 0.164E+00 0.412E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84473 9.50799 5.72563 -0.049206 -0.053835 0.000530
1.74635 9.75237 15.83793 -0.135320 -0.008401 -0.023385
0.32656 9.74564 15.84992 0.146766 -0.054981 0.013690
2.42206 9.50769 5.73837 0.017808 0.014766 0.004852
0.29205 10.74378 5.91638 -0.023507 0.028837 0.025156
2.44717 8.52129 15.72825 0.049169 -0.062020 -0.001714
3.86644 10.98039 15.65965 -0.139314 0.051231 0.034253
1.72041 8.27998 5.90609 -0.003104 0.108561 -0.026231
3.86497 8.52296 15.72454 -0.005880 -0.017646 -0.023756
1.71103 10.73660 5.88733 -0.079296 -0.041123 0.005779
0.29980 8.28478 5.91913 0.049273 -0.011241 -0.008658
2.44558 10.97923 15.66213 0.084610 0.037845 -0.043126
3.83313 11.89372 6.27957 0.027897 0.102873 0.094294
1.74224 7.34530 15.34113 -0.076915 0.085338 0.055823
0.32178 12.12194 15.22206 0.042703 -0.016014 -0.030249
2.43063 7.12692 6.34482 0.026378 -0.026301 0.002321
0.32326 7.34280 15.34818 0.093481 -0.073311 -0.030644
2.41346 11.89787 6.30168 -0.004462 0.007282 0.029005
3.85025 7.12720 6.34232 0.005254 0.066602 -0.026565
1.73839 12.13842 15.22639 0.031993 -0.021551 -0.010947
0.29189 12.95447 7.01091 -0.000303 0.027429 0.078045
2.44349 6.30029 14.68223 0.091590 -0.085260 -0.062786
3.85429 13.24214 14.67345 -0.148456 -0.213373 0.150282
1.72787 6.11098 7.05526 -0.017861 0.008059 -0.026373
3.86337 6.30051 14.68000 0.000534 -0.031417 -0.017097
1.70948 12.92766 6.99498 0.062283 0.081211 0.085195
0.30937 6.10869 7.05595 -0.005168 -0.040597 0.024787
2.43747 13.20586 14.58698 0.001528 -0.106151 0.033636
3.83374 13.77034 7.85448 -0.026374 -0.050940 -0.087337
1.73860 5.44130 13.79327 -0.064511 -0.019837 -0.019538
0.31791 14.00409 13.62821 0.013172 0.041439 0.021466
2.43552 5.30044 7.98592 0.003279 -0.026117 0.024491
0.31833 5.44166 13.79476 0.058266 -0.057286 -0.078815
2.42104 13.77528 7.88430 0.038496 0.001584 -0.016845
3.85504 5.30298 7.98657 -0.042238 0.014523 -0.049508
1.72922 14.06024 13.67284 0.014552 -0.001449 -0.003262
0.30775 14.52560 8.92931 0.002852 0.023284 -0.003641
2.44335 4.82523 12.71699 -0.109893 0.053533 0.132034
3.89601 14.81206 12.67767 -0.142828 -0.154583 0.044543
1.73140 4.73648 9.08850 -0.010172 0.015955 -0.080308
3.85966 4.82610 12.71886 0.070625 -0.032185 -0.048434
1.72097 14.45346 8.93580 0.019649 -0.025460 -0.111897
0.31334 4.73325 9.08792 0.002684 -0.018101 0.023764
2.43221 14.76183 12.63457 -0.034449 -0.089992 -0.011457
3.87059 14.80989 10.12125 -0.127628 -0.192635 0.154509
1.73387 4.49405 11.52902 0.046025 -0.024852 -0.065927
0.30170 15.02418 11.36062 0.092120 0.051041 -0.021979
2.43872 4.46312 10.29255 0.005595 -0.028016 0.057960
0.31510 4.49392 11.52637 0.017351 0.006275 0.179289
2.43867 14.87844 10.09838 0.101652 0.003365 0.031522
3.85614 4.46346 10.29307 0.049065 -0.006006 -0.047215
1.74234 15.06081 11.37970 0.007827 0.043459 0.095670
8.10454 9.51809 5.75776 -0.004917 0.046853 0.016291
5.98961 9.74893 15.83384 -0.034085 0.024772 0.021661
4.56834 9.75237 15.82805 0.053090 0.032774 -0.030948
6.68305 9.51400 5.73717 -0.054036 0.003359 0.001486
4.54921 10.73935 5.85027 0.007046 -0.055731 -0.000886
6.69361 8.51498 15.72864 -0.080249 0.004742 -0.007616
8.11665 10.97038 15.72483 -0.034898 -0.101823 0.064092
5.97718 8.28609 5.89771 -0.046867 0.045015 -0.010670
8.10937 8.50957 15.74370 0.065305 -0.037497 0.005506
5.97156 10.74477 5.85156 0.046012 0.033564 0.029222
4.55374 8.28213 5.89083 0.052925 0.008735 0.010024
6.69109 10.97497 15.70264 0.002344 -0.024630 0.106652
8.10561 11.92917 6.28732 0.007974 0.118690 0.079675
5.98642 7.34413 15.33734 0.045827 0.015567 -0.009482
4.56426 12.15992 15.27885 -0.110923 -0.087903 0.163560
6.68297 7.13202 6.34807 0.030855 0.020136 -0.011837
4.56916 7.34611 15.33596 -0.011118 0.013294 0.001067
6.67499 11.91945 6.25614 0.025734 0.069010 0.074288
8.10174 7.13205 6.35258 -0.013054 0.013388 -0.003251
5.98646 12.16000 15.33896 -0.034891 0.050650 0.002527
4.53681 12.92565 6.95264 -0.005039 0.090471 0.068725
6.69255 6.29671 14.68097 0.025659 0.024308 0.030394
8.13531 13.28511 14.81359 -0.029017 0.083438 -0.018674
5.97702 6.11656 7.05545 0.001105 0.022110 -0.039656
8.11232 6.29723 14.68470 -0.048973 -0.086946 -0.056927
5.96164 12.95546 6.91160 -0.017942 -0.002901 0.065076
4.55858 6.11540 7.05398 -0.007186 0.012858 -0.030058
6.70281 13.26339 14.79932 -0.017074 -0.030634 -0.042129
8.09429 13.93881 7.75130 -0.008159 -0.067273 -0.044473
5.98544 5.44218 13.79080 0.068964 -0.071161 -0.061354
4.56906 14.24111 13.90226 0.023761 0.002536 -0.120942
6.68324 5.30353 7.98526 0.037241 -0.040015 0.036770
4.56903 5.44082 13.78912 -0.097961 0.045444 0.089860
6.66433 13.85446 7.77067 0.087782 -0.035064 -0.051770
8.10268 5.29895 7.98676 -0.015103 0.034267 -0.069562
6.02412 14.13841 13.86008 0.153747 0.342790 0.095615
4.55684 14.46749 8.88167 -0.162225 -0.170332 0.076000
6.69126 4.82663 12.71619 0.012453 0.017838 0.061849
8.10753 14.73858 12.69215 -0.068467 -0.214722 0.081174
5.97937 4.73980 9.08676 -0.008088 0.001624 -0.030563
8.11019 4.82833 12.71739 -0.015452 0.001249 0.023813
5.99057 14.39708 8.92148 -0.044744 0.027809 0.047056
4.56150 4.74082 9.08546 0.005404 -0.049525 0.103754
6.70895 14.46833 12.65653 0.157628 -0.009012 0.042751
8.09942 14.74716 10.14558 -0.056296 -0.174305 -0.027912
5.98325 4.49393 11.52702 -0.003207 -0.009721 0.003763
4.60428 14.81912 11.39146 -0.104258 -0.084518 -0.089316
6.68758 4.46372 10.29108 -0.010576 -0.020182 0.010413
4.56402 4.49312 11.52760 0.010007 -0.008723 -0.013073
6.70519 14.57910 10.16758 0.002373 -0.087320 -0.060060
8.10539 4.46224 10.29186 0.027994 -0.016889 0.008293
6.01137 14.61355 11.42026 -0.010726 -0.089223 0.148535
12.35035 9.51648 5.80475 0.027378 0.015522 0.006941
10.23721 9.71711 15.91756 0.044698 0.111650 -0.018114
8.81576 9.73520 15.88203 0.090625 -0.054835 0.005904
10.93377 9.51941 5.79638 -0.026499 -0.001735 0.005902
8.81190 10.74968 5.90358 -0.036375 0.080850 0.046569
10.94789 8.48863 15.78863 -0.145702 -0.008445 0.022576
12.37448 10.93819 15.76308 0.017206 0.096918 -0.063179
10.22808 8.28954 5.92923 0.013365 0.065581 0.006881
12.36597 8.48898 15.78781 0.155527 0.029501 0.031755
10.22853 10.75110 5.93639 0.009787 -0.026452 0.013228
8.80804 8.29224 5.91904 0.018816 -0.044701 0.022501
10.95376 10.93689 15.76608 0.001876 -0.063146 -0.046892
12.34870 11.91377 6.36994 0.017184 0.011593 0.020199
10.23761 7.32929 15.36381 0.019993 -0.020642 0.005183
8.83566 12.13295 15.36412 -0.042411 -0.006392 0.066298
10.93379 7.12780 6.35818 -0.038366 0.015420 0.003761
8.81782 7.33549 15.35172 0.013412 0.088958 0.056586
10.93088 11.91847 6.36414 -0.018247 -0.003117 0.028479
12.35084 7.12448 6.36142 0.015309 0.055551 -0.023920
10.24753 12.08852 15.31990 0.109547 -0.066574 0.004098
8.80787 12.99483 6.92352 -0.031578 -0.002818 0.058302
10.94368 6.29192 14.69065 0.034247 0.025792 0.039874
12.37193 13.08361 14.60907 -0.059329 -0.037142 0.096548
10.22663 6.10761 7.05735 0.011101 0.026053 -0.036719
12.36446 6.29297 14.69174 -0.031038 -0.032935 0.000103
10.22476 12.98749 6.98629 -0.071165 0.054573 0.099574
8.80796 6.11298 7.05682 -0.004910 0.013327 -0.020105
10.96778 13.07502 14.60481 0.138510 0.026601 0.065825
12.33169 13.90807 7.81555 -0.005196 0.025408 0.091757
10.23664 5.44435 13.79232 0.002242 -0.047760 -0.024028
8.84750 14.09312 13.80322 -0.119391 0.236440 -0.028123
10.93388 5.29128 7.98382 0.002857 -0.028564 0.027363
8.81835 5.44228 13.79124 -0.035426 -0.005153 0.009356
10.92184 13.92197 7.82110 -0.018839 -0.049735 0.055793
12.35391 5.28759 7.98530 -0.009346 0.015609 -0.045426
10.25909 13.97125 13.72605 -0.013057 0.081462 -0.103891
8.76172 14.65347 8.86051 -0.034245 -0.075482 0.075846
10.94148 4.83079 12.71766 0.017518 -0.008474 -0.005800
12.36459 14.51447 12.58842 -0.084929 0.097584 -0.022373
10.22868 4.73044 9.08652 0.017803 0.004497 -0.034752
12.36073 4.83101 12.71811 -0.047182 0.002564 0.022961
10.22768 14.77883 8.82226 0.059543 -0.101979 -0.212198
8.81054 4.73459 9.08517 0.004763 -0.030876 0.046044
10.93887 14.58692 12.59560 0.079396 -0.079087 -0.074326
12.33974 15.00617 10.10847 -0.033055 0.408714 -0.032347
10.23405 4.49472 11.52759 -0.037911 -0.002070 0.018768
8.76990 15.03358 11.39590 0.066959 0.059697 -0.018581
10.93798 4.45904 10.29182 0.000746 -0.016312 0.014339
8.81390 4.49429 11.52657 0.038349 -0.008469 0.001034
10.91534 15.05425 10.10751 0.147338 -0.230977 -0.016409
12.35669 4.45831 10.29354 0.017148 -0.009703 -0.038884
10.23254 15.06391 11.41146 0.015761 -0.200817 -0.091240
16.59038 9.51078 5.78177 0.041224 0.124344 -0.000006
14.49930 9.73098 15.89106 0.033308 0.005835 0.011522
13.08009 9.71707 15.91502 -0.016903 -0.027648 0.018563
15.17514 9.51439 5.79753 -0.076993 0.115684 -0.000408
13.05288 10.74688 5.95680 0.013978 -0.094719 -0.016840
15.20449 8.50507 15.76017 -0.049922 -0.048575 0.001936
16.62496 10.96687 15.68042 -0.046587 -0.002420 -0.019133
14.47381 8.28680 5.93970 -0.031142 0.023707 -0.015415
16.62275 8.51205 15.74687 -0.053502 0.027790 0.034980
14.46738 10.74581 5.95102 0.044030 0.071515 0.041887
13.05612 8.28757 5.94049 -0.061485 0.042393 -0.002545
15.20741 10.95907 15.70464 -0.054058 0.026260 -0.025138
16.58888 11.91098 6.34870 -0.065410 -0.048620 0.013168
14.49315 7.33450 15.35996 0.013875 0.043336 0.043096
13.08611 12.08908 15.30483 0.009979 -0.121722 0.016406
15.18206 7.12670 6.36064 -0.013523 -0.060404 0.025786
13.07439 7.32776 15.36574 -0.081567 0.016630 0.028712
15.16813 11.91947 6.36351 0.023538 -0.066157 0.040251
16.59933 7.12658 6.35690 -0.031185 -0.002487 -0.007769
14.50370 12.10990 15.26950 -0.034624 0.007240 -0.076516
13.04908 12.97584 7.00300 0.019541 0.029451 0.046230
15.19500 6.29562 14.68997 0.105648 -0.070074 -0.051573
16.61577 13.14172 14.52454 -0.048997 -0.020291 0.029639
14.47741 6.10322 7.05874 0.012102 0.039267 -0.045910
16.61647 6.29672 14.68902 -0.111709 -0.011469 -0.018375
14.46684 12.97966 7.01036 0.047788 -0.063937 0.029891
13.05905 6.10321 7.05727 -0.006861 -0.012569 -0.004295
15.20023 13.13691 14.54517 0.135556 -0.051741 0.062814
16.59617 13.85789 7.88036 -0.006674 -0.077889 -0.013047
14.48761 5.44331 13.79407 -0.037344 0.000187 0.013576
13.07218 13.97661 13.72045 0.037329 -0.073607 -0.296169
15.18536 5.28936 7.98575 0.042031 -0.016201 0.008110
13.06761 5.44317 13.79269 0.063309 -0.009758 0.012916
15.17546 13.88855 7.86798 0.093812 -0.006666 0.003755
16.60587 5.29255 7.98712 -0.029218 0.029534 -0.051097
14.50145 13.99359 13.65696 0.044297 -0.023219 0.012213
13.03353 14.69707 8.82814 -0.020454 -0.095326 0.036664
15.19098 4.82906 12.71857 0.105511 0.004142 0.033511
16.60339 14.64144 12.56098 -0.061507 0.023123 0.032168
14.48103 4.72738 9.08813 0.000804 0.010580 -0.075643
16.61125 4.82754 12.71834 -0.058010 0.037399 0.091982
14.47397 14.62498 8.86999 0.049108 0.006982 -0.004963
13.06267 4.72730 9.08506 -0.025991 -0.039761 0.084819
15.19538 14.63956 12.57989 0.071756 0.015811 -0.126402
16.60900 14.99223 10.09776 0.101329 0.001435 0.067884
14.48541 4.49485 11.52880 -0.087264 -0.015600 -0.022424
13.05228 15.04914 11.41178 -0.088561 0.091226 0.107363
15.19006 4.45894 10.29277 -0.030642 -0.027939 0.086964
13.06442 4.49475 11.52787 0.054659 -0.012176 -0.007882
15.17098 15.08589 10.07757 -0.063371 -0.062486 0.013733
16.60805 4.46054 10.29614 -0.008379 -0.014347 -0.176951
14.49211 15.08432 11.38553 0.021448 -0.020031 -0.041785
7.44860 17.80365 9.03119 0.360158 0.228066 0.337356
9.63938 18.30587 9.46427 0.002576 -0.058309 0.397465
8.27443 17.17011 11.26269 0.331457 0.210394 -0.400607
4.36103 15.80361 15.31099 -0.312302 -0.155247 -0.053357
8.34486 16.92813 13.70013 0.098672 -0.232027 -0.145291
6.22422 17.77266 13.02104 -0.090780 0.669663 -0.037074
3.43860 16.86179 9.80033 -0.225468 0.219007 0.071517
5.07590 18.57273 9.13999 0.134092 0.070276 0.133871
4.29320 18.63871 11.40094 0.086018 0.172574 -0.219236
5.72056 16.71017 10.80195 -0.539934 0.127887 0.285738
4.01674 16.81199 13.28456 -0.146350 0.167829 -0.508181
10.54152 16.91423 12.34575 0.339596 0.149669 0.038558
11.89351 17.07715 9.96536 -0.205319 -0.366425 0.168125
2.12563 17.13212 11.90832 0.113085 -0.065052 0.115484
8.21000 16.13877 7.42774 0.076005 -0.040294 -0.160111
5.64563 16.29992 8.10267 0.000227 0.015281 -0.110852
10.47422 16.69074 7.86200 -0.178064 0.033420 -0.085012
12.94666 16.54469 7.82445 0.126998 -0.166173 -0.056025
6.61545 16.21688 15.23315 -0.090302 -0.215375 -0.395983
13.02723 17.07683 12.11292 0.061067 -0.093023 -0.419131
9.73032 15.59336 15.02269 0.370376 -0.121395 -0.010926
12.23343 15.95738 14.09914 -0.204860 0.289658 0.054023
7.90323 14.76396 16.38204 0.015474 0.100935 -0.204864
14.38247 17.13719 10.03219 -0.094594 0.162096 -0.022721
-----------------------------------------------------------------------------------
total drift: 0.072954 0.100479 0.084997
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2066.0957177935 eV
energy without entropy= -2066.1496610242 energy(sigma->0) = -2066.11369887
d Force = 0.1584337E+00[ 0.637E-01, 0.253E+00] d Energy = 0.1589649E+00-0.531E-03
d Force =-0.1481077E+02[-0.144E+02,-0.153E+02] d Ewald =-0.1480967E+02-0.110E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.158965 1 .order -0.158434 -0.253198 -0.063670
(g-gl).g = 0.568E+00 g.g = 0.571E+00 gl.gl = 0.682E+00
g(Force) = 0.571E+00 g(Stress)= 0.000E+00 ortho =-0.196E-02
gamma = 0.83248
trial = 0.44499
opt step = 0.59122 (harmonic = 0.59448) maximal distance =0.04262285
next E = -2066.106197 (d E = -0.16944)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.5709984E-02 (-0.5977527E+00)
number of electron 1023.9999587 magnetization
augmentation part 87.7633258 magnetization
free energy = -0.206610142038E+04 energy without entropy= -0.206615600942E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.2538917E-01 (-0.1145363E-01)
number of electron 1023.9999586 magnetization
augmentation part 87.7892746 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1654
0.1654
free energy = -0.206612680955E+04 energy without entropy= -0.206616222455E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.1828582E-01 (-0.4778267E-02)
number of electron 1023.9999587 magnetization
augmentation part 87.7771640 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3594
0.5833 0.1354
free energy = -0.206610852373E+04 energy without entropy= -0.206616510786E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.8935904E-03 (-0.1534456E-02)
number of electron 1023.9999587 magnetization
augmentation part 87.7669395 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5637
1.3857 0.1851 0.1203
free energy = -0.206610941733E+04 energy without entropy= -0.206615848635E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.1511748E-02 (-0.1180871E-02)
number of electron 1023.9999587 magnetization
augmentation part 87.7620514 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5815
1.7317 0.3158 0.1616 0.1169
free energy = -0.206610790558E+04 energy without entropy= -0.206616087366E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) : 0.2367500E-03 (-0.1177095E-02)
number of electron 1023.9999587 magnetization
augmentation part 87.7630491 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6635
2.1492 0.7302 0.1914 0.1345 0.1121
free energy = -0.206610766883E+04 energy without entropy= -0.206615921637E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.2167324E-03 (-0.9305589E-03)
number of electron 1023.9999587 magnetization
augmentation part 87.7816018 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6414
2.3328 0.8907 0.2217 0.1683 0.1249 0.1102
free energy = -0.206610788556E+04 energy without entropy= -0.206616079737E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.1230192E-02 (-0.4505003E-03)
number of electron 1023.9999587 magnetization
augmentation part 87.7778363 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5897
2.3635 0.9106 0.2755 0.1995 0.1474 0.1238 0.1075
free energy = -0.206610665537E+04 energy without entropy= -0.206615757432E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) : 0.2564284E-03 (-0.1001119E-03)
number of electron 1023.9999587 magnetization
augmentation part 87.7735620 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5825
2.3930 0.7444 0.7444 0.2348 0.1753 0.1412 0.1194 0.1073
free energy = -0.206610639894E+04 energy without entropy= -0.206615820145E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.6493188E-05 (-0.3114301E-04)
number of electron 1023.9999587 magnetization
augmentation part 87.7671940 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6098
2.4323 1.0434 1.0434 0.2550 0.1945 0.1622 0.1323 0.1065 0.1184
free energy = -0.206610640543E+04 energy without entropy= -0.206615851609E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) : 0.3367974E-04 (-0.1489942E-04)
number of electron 1023.9999587 magnetization
augmentation part 87.7636296 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6035
2.4660 1.1561 1.1561 0.3109 0.2504 0.1859 0.1549 0.1065 0.1308 0.1177
free energy = -0.206610637175E+04 energy without entropy= -0.206615825144E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) : 0.8633819E-05 (-0.6287895E-05)
number of electron 1023.9999587 magnetization
augmentation part 87.7636296 magnetization
free energy = -0.206610636312E+04 energy without entropy= -0.206615844463E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
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166 -57.8740 167 -57.8451 168 -57.8354 169 -57.8627 170 -57.8451
171 -57.8693 172 -57.8418 173 -57.8571 174 -57.8767 175 -57.8445
176 -57.8019 177 -57.9151 178 -57.8240 179 -57.8195 180 -57.8331
181 -57.8213 182 -57.9239 183 -57.8363 184 -57.8463 185 -57.9229
186 -57.8279 187 -58.2289 188 -57.8371 189 -57.8338 190 -57.9796
191 -57.8422 192 -57.9868 193 -58.3197 194 -57.8331 195 -57.9037
196 -57.8482 197 -57.8352 198 -58.3423 199 -57.8470 200 -58.0210
201 -58.0520 202 -57.8410 203 -58.4919 204 -57.8308 205 -57.8368
206 -58.2934 207 -57.8266 208 -58.5089 209 -70.8064 210 -70.4624
211 -70.6413 212 -70.4141 213 -70.9576 214 -70.3170 215 -70.6156
216 -70.6467 217 -70.4804 218 -71.1546 219 -71.0353 220 -70.3981
221 -70.9384 222 -70.2400 223 -70.4653 224 -70.3260 225 -70.7559
226 -70.1306 227 -70.9804 228 -70.6117 229 -70.6199 230 -70.2197
231 -70.4449 232 -70.0789
E-fermi : -2.2770 XC(G=0): -2.7041 alpha+bet : -2.4308
Fermi energy: -2.2770242934
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 515.47584 515.47584 515.47584
Ewald 291324.41794-88572.27294 58925.22421 -669.48170 1648.82753 -679.62838
Hartree290453.60030-70706.82698 78490.54772 -557.04228 1556.87643 -605.68117
E(xc) -4000.12850 -4045.62969 -4058.06589 -0.56718 1.66386 -0.74831
Local ************146705.90771************ 1213.71111 -3193.94894 1291.28067
n-local -520.86802 -575.33206 -519.18947 -1.00909 -16.27652 -3.81232
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Kinetic 14850.58834 15623.49183 15726.96848 10.57212 -6.39880 -3.88846
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 65.6623832 -19.6105872 -31.7815413 1.0014515 -4.3756382 0.2409488
in kB 9.3763620 -2.8003243 -4.5382946 0.1430038 -0.6248260 0.0344067
external PRESSURE = 0.6792477 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 11220.00
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-----------------------------------------------------------------------------------------------
-.785E+00 -.123E+03 -.102E+02 0.131E-11 0.978E-11 0.222E-11 0.121E+01 0.123E+03 0.101E+02 -.355E+00 0.597E+00 0.183E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84492 9.50801 5.72561 -0.078826 -0.040921 -0.004811
1.74804 9.75212 15.83795 -0.305949 0.014184 -0.020065
0.32536 9.74602 15.85025 0.264874 -0.116041 0.009633
2.42212 9.50839 5.73818 0.017775 -0.040744 0.007431
0.29211 10.74480 5.91657 -0.046250 -0.026938 0.015852
2.44671 8.52184 15.72876 0.130742 -0.152348 -0.023519
3.86687 10.98012 15.65947 -0.214074 0.071326 0.039820
1.72070 8.27930 5.90604 -0.032644 0.162607 -0.035540
3.86571 8.52283 15.72452 -0.064499 -0.007258 -0.021539
1.71128 10.73681 5.88730 -0.121971 -0.037342 0.005667
0.29914 8.28464 5.91894 0.096924 -0.031475 -0.002904
2.44443 10.97889 15.66162 0.188118 0.043038 -0.036824
3.83300 11.89299 6.27955 0.023804 0.179441 0.140713
1.74332 7.34388 15.34059 -0.195538 0.203734 0.116646
0.32101 12.12088 15.22156 0.097430 0.014562 -0.037237
2.43038 7.12685 6.34469 0.043551 -0.049686 0.015193
0.32196 7.34291 15.34824 0.228678 -0.146790 -0.060458
2.41238 11.89789 6.30193 0.059280 0.015603 0.030481
3.85027 7.12702 6.34223 -0.000420 0.082999 -0.031167
1.73826 12.13788 15.22622 -0.011384 -0.010010 -0.017124
0.29082 12.95448 7.01163 0.043998 0.042735 0.090771
2.44287 6.30053 14.68259 0.132092 -0.136411 -0.098282
3.85386 13.24254 14.67426 -0.173457 -0.250352 0.177044
1.72766 6.11036 7.05576 -0.011275 0.047044 -0.064803
3.86269 6.30050 14.68063 0.061945 -0.069457 -0.058097
1.70886 12.92744 6.99535 0.076886 0.107089 0.106497
0.30948 6.10887 7.05571 -0.010866 -0.077907 0.055070
2.43657 13.20593 14.58676 0.033991 -0.141835 0.057782
3.83382 13.77226 7.85583 -0.040999 -0.117980 -0.169693
1.73806 5.44132 13.79384 -0.022817 -0.048090 -0.062817
0.31837 14.00386 13.62792 -0.008785 0.023453 0.046977
2.43534 5.30063 7.98554 0.016078 -0.058583 0.071535
0.31794 5.44215 13.79586 0.107144 -0.122564 -0.159349
2.42172 13.77572 7.88494 -0.026488 -0.011304 -0.030365
3.85523 5.30245 7.98723 -0.062024 0.053643 -0.110308
1.72888 14.05885 13.67305 0.021648 0.039923 -0.047447
0.30795 14.52613 8.92946 -0.014186 0.036153 0.015926
2.44431 4.82446 12.71605 -0.196936 0.094442 0.215334
3.89480 14.80984 12.67725 -0.126661 -0.147814 0.077904
1.73146 4.73629 9.08890 -0.016166 0.036568 -0.144726
3.85933 4.82574 12.71855 0.130424 -0.034264 -0.049637
1.72017 14.45341 8.93618 0.052194 -0.027909 -0.128631
0.31340 4.73352 9.08702 0.007423 -0.046533 0.098049
2.43100 14.76157 12.63371 0.001937 -0.121404 0.043722
3.86982 14.80854 10.12047 -0.112393 -0.177228 0.216292
1.73415 4.49384 11.52943 0.047287 -0.035411 -0.148306
0.30217 15.02436 11.36099 0.068485 0.057399 -0.027429
2.43901 4.46306 10.29147 -0.007889 -0.037726 0.145356
0.31507 4.49333 11.52453 0.029123 0.033376 0.333989
2.43747 14.87852 10.09837 0.149136 -0.002766 0.041247
3.85589 4.46324 10.29372 0.075268 0.002036 -0.122796
1.74202 15.06042 11.38028 0.007284 0.044826 0.060751
8.10428 9.51727 5.75788 0.009308 0.135744 0.017115
5.98944 9.74830 15.83378 -0.004034 0.072716 0.025104
4.56810 9.75268 15.82739 0.083335 0.002359 -0.024068
6.68309 9.51437 5.73711 -0.054635 -0.025272 0.002217
4.54904 10.73927 5.85028 0.020016 -0.051408 -0.001196
6.69392 8.51463 15.72836 -0.097432 0.013020 -0.001924
8.11726 10.97015 15.72552 -0.054936 -0.084163 0.067929
5.97771 8.28583 5.89771 -0.093487 0.071955 -0.017375
8.10919 8.50928 15.74397 0.084368 -0.041315 0.000512
5.97123 10.74464 5.85146 0.066820 0.070218 0.042147
4.55327 8.28282 5.89057 0.094033 -0.041872 0.023308
6.69171 10.97538 15.70470 -0.042799 -0.050590 0.099764
8.10584 11.93018 6.28812 -0.000895 0.116244 0.083994
5.98653 7.34405 15.33760 0.054504 -0.019214 -0.028729
4.56334 12.16039 15.28106 -0.079569 -0.083492 0.157304
6.68282 7.13217 6.34785 0.054352 -0.005308 0.003063
4.56938 7.34571 15.33623 -0.023538 0.016955 -0.001176
6.67494 11.91996 6.25671 0.024070 0.055567 0.072551
8.10213 7.13218 6.35237 -0.040656 0.007171 -0.000154
5.98570 12.16076 15.34238 -0.011453 0.052754 -0.024098
4.53691 12.92644 6.95399 -0.017797 0.055341 0.040510
6.69238 6.29586 14.68089 0.035642 0.066599 0.062057
8.13444 13.28379 14.81579 0.030700 0.123229 -0.070511
5.97702 6.11598 7.05585 -0.005424 0.057919 -0.073591
8.11255 6.29715 14.68513 -0.070961 -0.129932 -0.089009
5.96212 12.95617 6.91301 -0.030676 -0.024893 0.043688
4.55863 6.11528 7.05394 -0.009264 0.002605 -0.019190
6.70307 13.26288 14.80009 -0.067150 -0.021856 -0.016005
8.09454 13.94039 7.75262 -0.001320 -0.090632 -0.071217
5.98521 5.44207 13.79131 0.103395 -0.104281 -0.103553
4.56787 14.24019 13.90437 0.054507 0.053485 -0.197235
6.68297 5.30360 7.98499 0.061908 -0.065978 0.075692
4.56997 5.43995 13.78855 -0.188951 0.091600 0.144270
6.66548 13.85468 7.77202 0.041073 -0.039113 -0.073846
8.10292 5.29850 7.98721 -0.035514 0.068991 -0.121694
6.02511 14.14116 13.86107 0.104808 0.307007 0.180293
4.55671 14.46770 8.88147 -0.185238 -0.159365 0.111081
6.69145 4.82614 12.71599 0.001238 0.024815 0.069799
8.10609 14.73649 12.68908 -0.040650 -0.275617 0.233240
5.97935 4.73956 9.08718 -0.010095 0.018714 -0.082212
8.11040 4.82785 12.71714 -0.027831 0.013268 0.053018
5.98889 14.39592 8.92051 0.040822 0.066618 0.145784
4.56156 4.74105 9.08455 0.003593 -0.082329 0.192727
6.70790 14.46438 12.65568 0.208190 0.026124 0.007471
8.09943 14.74908 10.14642 -0.102956 -0.188297 -0.094858
5.98322 4.49363 11.52677 0.007288 -0.006133 0.010315
4.60505 14.81872 11.39211 -0.204727 -0.083623 -0.118174
6.68772 4.46362 10.29061 -0.018571 -0.026830 0.043117
4.56401 4.49289 11.52735 0.006825 -0.007874 -0.001595
6.70383 14.57996 10.16796 0.060599 -0.087337 -0.095045
8.10508 4.46197 10.29210 0.050886 -0.011931 -0.023966
6.01059 14.61353 11.42138 0.016701 -0.109133 0.094876
12.34970 9.51697 5.80464 0.071655 0.004404 0.007449
10.23680 9.71549 15.91829 0.090728 0.239495 -0.028708
8.81566 9.73559 15.88248 0.102455 -0.126548 0.005952
10.93402 9.52025 5.79653 -0.059558 -0.037759 0.004473
8.81217 10.75033 5.90412 -0.060217 0.062421 0.046075
10.94837 8.48818 15.78935 -0.217473 -0.006329 0.026313
12.37445 10.93680 15.76417 0.065120 0.213751 -0.107942
10.22799 8.28951 5.92927 0.027281 0.099572 0.002641
12.36422 8.48889 15.78882 0.305227 0.000396 0.021005
10.22866 10.75169 5.93657 0.000840 -0.019418 0.015796
8.80779 8.29267 5.91891 0.040348 -0.078908 0.029635
10.95496 10.93802 15.76595 -0.080044 -0.199531 -0.021080
12.34844 11.91339 6.36973 0.024051 0.057976 0.040931
10.23755 7.32941 15.36463 0.022246 -0.084430 -0.026297
8.83599 12.13215 15.36422 -0.043699 -0.012715 0.084035
10.93392 7.12815 6.35789 -0.056177 -0.007817 0.017843
8.81762 7.33425 15.35161 0.029802 0.163397 0.093495
10.93082 11.91919 6.36432 -0.036097 -0.007600 0.030352
12.35069 7.12415 6.36145 0.034365 0.091986 -0.039114
10.24752 12.08799 15.31933 0.155339 -0.004548 -0.022738
8.80748 12.99710 6.92502 -0.022793 -0.072880 0.010383
10.94331 6.29113 14.69090 0.055905 0.058992 0.060006
12.37286 13.08334 14.60791 -0.111628 -0.036332 0.113897
10.22653 6.10727 7.05741 0.022092 0.050445 -0.058316
12.36499 6.29253 14.69208 -0.074933 -0.030791 0.002259
10.22409 12.98788 6.98693 -0.047209 0.081023 0.124015
8.80817 6.11299 7.05658 -0.016383 -0.000194 -0.005884
10.96862 13.07629 14.60474 0.110496 -0.007063 0.082340
12.33183 13.90795 7.81611 -0.006922 0.031579 0.109130
10.23651 5.44389 13.79239 0.005940 -0.042186 -0.012310
8.84692 14.08842 13.80155 -0.131276 0.336750 -0.021589
10.93387 5.29135 7.98333 0.002725 -0.052317 0.067376
8.81863 5.44199 13.79155 -0.054450 -0.011920 -0.001401
10.92127 13.92223 7.82328 0.016221 -0.072727 0.012899
12.35414 5.28726 7.98551 -0.019162 0.041511 -0.084645
10.25947 13.97307 13.72684 -0.049788 0.075809 -0.093979
8.76267 14.65516 8.85860 -0.084877 -0.048190 0.230643
10.94135 4.83055 12.71790 0.035258 -0.019139 -0.030202
12.36640 14.50901 12.58542 -0.207219 0.210797 0.012663
10.22863 4.73009 9.08688 0.026217 0.023486 -0.086279
12.36098 4.83046 12.71764 -0.078908 0.020699 0.067579
10.22800 14.77994 8.82343 0.076248 -0.125145 -0.251548
8.81058 4.73469 9.08434 0.004144 -0.056202 0.116381
10.93732 14.58942 12.59549 0.225768 -0.110561 -0.074691
12.34126 15.00487 10.10814 -0.120999 0.467127 0.001394
10.23438 4.49444 11.52760 -0.060758 0.000316 0.019865
8.76939 15.03605 11.39753 0.067826 0.041432 -0.141159
10.93818 4.45884 10.29146 -0.009575 -0.020997 0.047768
8.81361 4.49400 11.52676 0.066868 -0.011061 -0.020640
10.91558 15.05557 10.10762 0.198529 -0.245449 -0.020711
12.35645 4.45795 10.29421 0.038319 -0.000723 -0.116697
10.23245 15.06377 11.41051 -0.001496 -0.215147 -0.080057
16.59022 9.51017 5.78156 0.041496 0.187917 0.003117
14.49828 9.73112 15.89147 0.124711 -0.027720 0.011382
13.08100 9.71666 15.91593 -0.123106 -0.045948 0.017786
15.17500 9.51429 5.79717 -0.096309 0.134625 0.005077
13.05272 10.74748 5.95671 -0.007191 -0.118087 -0.024518
15.20433 8.50555 15.76055 -0.053354 -0.116162 -0.015610
16.62488 10.96666 15.68032 -0.066137 -0.029680 -0.009438
14.47378 8.28606 5.93964 -0.036373 0.079388 -0.027739
16.62316 8.51072 15.74669 -0.121139 0.134250 0.062092
14.46627 10.74667 5.95092 0.115620 0.047409 0.043614
13.05609 8.28800 5.94026 -0.083781 0.016944 0.007417
15.20789 10.95812 15.70485 -0.107322 0.066548 -0.034586
16.58804 11.91134 6.34924 -0.028323 -0.059593 0.009205
14.49336 7.33299 15.35964 -0.004126 0.151002 0.095824
13.08597 12.09009 15.30331 0.022770 -0.249653 0.090161
15.18208 7.12713 6.36026 -0.015216 -0.119989 0.055303
13.07466 7.32706 15.36627 -0.121803 0.039419 0.034566
15.16824 11.92035 6.36437 -0.019777 -0.110967 0.022913
16.59936 7.12600 6.35706 -0.043925 0.033105 -0.027963
14.50356 12.10893 15.26963 -0.022663 0.054619 -0.110003
13.04932 12.97526 7.00327 0.003145 0.044283 0.059876
15.19428 6.29583 14.69045 0.195318 -0.138107 -0.105039
16.61639 13.14075 14.52417 -0.111684 0.004906 0.017354
14.47732 6.10270 7.05907 0.022263 0.082684 -0.085103
16.61761 6.29588 14.68843 -0.234048 0.064007 0.052751
14.46703 12.97931 7.01190 0.036865 -0.051616 0.028797
13.05934 6.10326 7.05704 -0.024222 -0.032181 0.011920
15.19961 13.13755 14.54485 0.210964 -0.097106 0.097916
16.59656 13.85818 7.88176 -0.046627 -0.094502 -0.038891
14.48821 5.44289 13.79396 -0.113342 0.020233 0.046706
13.07260 13.97463 13.71982 0.083068 -0.016821 -0.352967
15.18518 5.28955 7.98534 0.065221 -0.042030 0.045259
13.06727 5.44296 13.79303 0.108791 -0.028695 -0.012745
15.17535 13.88833 7.86966 0.111517 -0.003355 -0.002347
16.60621 5.29220 7.98758 -0.054159 0.063548 -0.102857
14.50265 13.99517 13.65768 -0.022842 -0.031877 0.001542
13.03392 14.69645 8.83036 -0.011659 -0.132637 -0.036598
15.18974 4.82871 12.71850 0.220933 0.003376 0.039887
16.60459 14.64275 12.56161 -0.143036 0.025162 0.015638
14.48121 4.72721 9.08832 -0.008373 0.026680 -0.129319
16.61166 4.82732 12.71889 -0.100503 0.022665 0.037847
14.47439 14.62559 8.87063 0.041369 0.008031 0.015347
13.06290 4.72744 9.08400 -0.039613 -0.068268 0.171487
15.19455 14.64232 12.58015 0.187412 -0.012519 -0.097555
16.60963 14.99452 10.09787 0.079735 -0.010896 0.073437
14.48575 4.49458 11.52928 -0.125676 -0.023314 -0.094876
13.05325 15.05146 11.41070 -0.085430 0.061637 0.147281
15.19043 4.45882 10.29153 -0.047448 -0.036354 0.187634
13.06378 4.49446 11.52778 0.110009 -0.014095 -0.004767
15.17111 15.08765 10.07819 -0.020877 -0.054295 0.001163
16.60808 4.46037 10.29671 -0.013293 -0.008819 -0.285664
14.49346 15.08525 11.38598 -0.025770 -0.008186 -0.065765
7.45317 17.79955 9.03355 0.319750 0.248871 0.365415
9.64489 18.30108 9.47189 -0.011442 -0.048070 0.368459
8.27382 17.17243 11.27017 0.323922 0.222959 -0.524561
4.35582 15.80326 15.30862 -0.330391 -0.164788 -0.032902
8.33760 16.92488 13.69170 0.136893 -0.264203 -0.023370
6.22110 17.78106 13.01959 -0.079583 0.697535 -0.007222
3.43908 16.86048 9.80653 -0.240537 0.267208 0.024042
5.07788 18.57129 9.13778 0.135427 0.034542 0.166362
4.29592 18.64925 11.39720 0.083553 0.147976 -0.217930
5.71543 16.71092 10.80990 -0.522572 0.134712 0.258041
4.01658 16.81156 13.28346 -0.121297 0.180737 -0.583117
10.54236 16.90922 12.34217 0.368706 0.195124 0.076716
11.89352 17.08089 9.95930 -0.194009 -0.430416 0.223430
2.12914 17.13063 11.91026 0.091929 -0.058776 0.115825
8.21323 16.13989 7.42881 0.054962 -0.034365 -0.180084
5.64531 16.30108 8.10407 0.013176 0.026224 -0.095976
10.47682 16.68715 7.85852 -0.193070 0.063116 -0.065912
12.94683 16.53942 7.82093 0.148382 -0.164523 -0.067006
6.60893 16.20999 15.22063 -0.083712 -0.219440 -0.371553
13.03068 17.08203 12.10707 0.039919 -0.129351 -0.420511
9.73033 15.59714 15.02147 0.349919 -0.146065 -0.072611
12.24368 15.96175 14.09098 -0.241302 0.235557 0.064785
7.89830 14.76874 16.38096 0.053017 0.087572 -0.234978
14.38305 17.14033 10.02976 -0.083524 0.165843 -0.044231
-----------------------------------------------------------------------------------
total drift: 0.074388 0.093468 0.085314
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2066.1063631195 eV
energy without entropy= -2066.1584446284 energy(sigma->0) = -2066.12372362
d Force = 0.1048506E-01[ 0.484E-04, 0.209E-01] d Energy = 0.1064533E-01-0.160E-03
d Force =-0.4675078E+01[-0.463E+01,-0.472E+01] d Ewald =-0.4675030E+01-0.486E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.1178986E+00 (-0.5221445E+01)
number of electron 1023.9999586 magnetization
augmentation part 87.7482828 magnetization
free energy = -0.206622427032E+04 energy without entropy= -0.206628410667E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.2421650E+00 (-0.1031089E+00)
number of electron 1023.9999588 magnetization
augmentation part 87.8366812 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1588
0.1588
free energy = -0.206646643533E+04 energy without entropy= -0.206647929249E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.1766148E+00 (-0.4598986E-01)
number of electron 1023.9999586 magnetization
augmentation part 87.7929797 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3047
0.4784 0.1310
free energy = -0.206628982052E+04 energy without entropy= -0.206635308657E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.1156744E-02 (-0.1291302E-01)
number of electron 1023.9999586 magnetization
augmentation part 87.7601004 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5051
1.2188 0.1810 0.1156
free energy = -0.206628866377E+04 energy without entropy= -0.206633758860E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.6838440E-02 (-0.8907926E-02)
number of electron 1023.9999586 magnetization
augmentation part 87.7548032 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5383
1.6078 0.2768 0.1573 0.1113
free energy = -0.206628182533E+04 energy without entropy= -0.206633693776E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.8029281E-02 (-0.7988659E-02)
number of electron 1023.9999586 magnetization
augmentation part 87.7563424 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6328
2.0487 0.6759 0.1958 0.1348 0.1089
free energy = -0.206627379605E+04 energy without entropy= -0.206632775683E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.4976380E-02 (-0.7131593E-02)
number of electron 1023.9999586 magnetization
augmentation part 87.7943785 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6339
2.2924 0.8857 0.2253 0.1666 0.1081 0.1252
free energy = -0.206627877243E+04 energy without entropy= -0.206633065984E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.8609293E-02 (-0.4662072E-02)
number of electron 1023.9999586 magnetization
augmentation part 87.7867282 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5867
2.3492 0.9272 0.2649 0.1968 0.1417 0.1065 0.1207
free energy = -0.206627016314E+04 energy without entropy= -0.206631985374E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.3802550E-02 (-0.9564156E-03)
number of electron 1023.9999586 magnetization
augmentation part 87.7784720 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5815
2.3680 0.7951 0.6946 0.2476 0.1817 0.1408 0.1066 0.1173
free energy = -0.206626636059E+04 energy without entropy= -0.206631805809E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.7989450E-04 (-0.1519081E-03)
number of electron 1023.9999586 magnetization
augmentation part 87.7671527 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6085
2.4110 1.0458 1.0458 0.2558 0.1939 0.1641 0.1369 0.1065 0.1165
free energy = -0.206626644048E+04 energy without entropy= -0.206631971872E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.3235563E-03 (-0.8734663E-04)
number of electron 1023.9999586 magnetization
augmentation part 87.7562334 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6048
2.4317 1.1530 1.1530 0.3415 0.2651 0.1874 0.1563 0.1365 0.1065 0.1167
free energy = -0.206626611693E+04 energy without entropy= -0.206631823732E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1352
total energy-change (2. order) : 0.3321288E-04 (-0.3839399E-04)
number of electron 1023.9999586 magnetization
augmentation part 87.7689306 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6112
2.4592 1.2537 1.2537 0.6030 0.2626 0.2008 0.1852 0.1065 0.1164 0.1475
0.1351
free energy = -0.206626608371E+04 energy without entropy= -0.206631892972E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) : 0.3296558E-04 (-0.1750267E-04)
number of electron 1023.9999586 magnetization
augmentation part 87.7753175 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6129
2.4872 1.3295 1.3295 0.7697 0.3152 0.2595 0.1931 0.1685 0.1065 0.1165
0.1446 0.1345
free energy = -0.206626605075E+04 energy without entropy= -0.206631848056E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.2965367E-05 (-0.1005865E-04)
number of electron 1023.9999586 magnetization
augmentation part 87.7732202 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6131
2.5123 1.4031 1.4031 0.8855 0.4389 0.2658 0.2154 0.1862 0.1065 0.1165
0.1613 0.1423 0.1335
free energy = -0.206626605371E+04 energy without entropy= -0.206631860916E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) : 0.1031781E-04 (-0.4468902E-05)
number of electron 1023.9999586 magnetization
augmentation part 87.7698190 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6230
2.5168 1.4459 1.4459 0.8243 0.8243 0.3637 0.2589 0.2034 0.1844 0.1065
0.1165 0.1578 0.1405 0.1333
free energy = -0.206626604340E+04 energy without entropy= -0.206631845106E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.1035017E-04 (-0.1836316E-05)
number of electron 1023.9999586 magnetization
augmentation part 87.7695700 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6280
2.5007 1.8036 1.1419 1.1419 0.9463 0.3883 0.2616 0.2156 0.1895 0.1769
0.1065 0.1165 0.1565 0.1332 0.1404
free energy = -0.206626605375E+04 energy without entropy= -0.206631832136E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.2062116E-05 (-0.1026453E-05)
number of electron 1023.9999586 magnetization
augmentation part 87.7695700 magnetization
free energy = -0.206626605581E+04 energy without entropy= -0.206631855110E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
1 -57.8459 2 -57.8058 3 -57.7946 4 -57.8358 5 -57.8415
6 -57.7966 7 -57.8358 8 -57.8455 9 -57.8193 10 -57.8477
11 -57.8351 12 -57.8010 13 -57.8671 14 -57.8102 15 -57.8016
16 -57.8399 17 -57.8080 18 -57.8265 19 -57.8448 20 -57.8203
21 -57.8524 22 -57.8164 23 -57.9750 24 -57.8258 25 -57.8292
26 -57.8389 27 -57.8265 28 -57.8651 29 -57.9569 30 -57.8100
31 -57.8524 32 -57.8264 33 -57.8111 34 -57.8538 35 -57.8367
36 -57.8534 37 -57.9684 38 -57.8309 39 -58.3165 40 -57.8350
41 -57.8294 42 -58.0193 43 -57.8346 44 -58.3214 45 -58.4856
46 -57.8281 47 -58.0965 48 -57.8171 49 -57.8249 50 -58.1856
51 -57.8196 52 -58.2548 53 -57.8473 54 -57.8500 55 -57.8371
56 -57.8326 57 -57.8591 58 -57.8339 59 -57.9781 60 -57.8538
61 -57.8559 62 -57.8715 63 -57.8398 64 -57.9427 65 -57.9354
66 -57.8416 67 -57.8499 68 -57.8431 69 -57.8407 70 -57.8884
71 -57.8457 72 -57.9608 73 -57.8530 74 -57.8329 75 -58.3323
76 -57.8309 77 -57.8442 78 -57.9460 79 -57.8234 80 -58.3087
81 -58.2685 82 -57.8298 83 -58.1920 84 -57.8344 85 -57.8217
86 -58.2409 87 -57.8460 88 -58.3178 89 -58.2698 90 -57.8441
91 -58.4030 92 -57.8382 93 -57.8464 94 -58.3624 95 -57.8351
96 -58.0543 97 -58.3104 98 -57.8379 99 -58.6188 100 -57.8284
101 -57.8261 102 -58.3436 103 -57.8350 104 -58.3903 105 -57.8297
106 -57.9105 107 -57.8785 108 -57.8358 109 -57.8660 110 -57.8754
111 -57.8907 112 -57.8567 113 -57.8623 114 -57.8682 115 -57.8454
116 -57.9211 117 -57.8881 118 -57.8764 119 -58.0259 120 -57.8476
121 -57.8672 122 -57.8889 123 -57.8472 124 -57.9571 125 -57.9141
126 -57.8487 127 -57.9597 128 -57.8362 129 -57.8531 130 -57.8948
131 -57.8317 132 -58.0407 133 -58.1930 134 -57.8412 135 -58.5444
136 -57.8447 137 -57.8399 138 -58.1134 139 -57.8494 140 -58.4996
141 -58.3255 142 -57.8490 143 -58.5006 144 -57.8482 145 -57.8510
146 -58.3938 147 -57.8456 148 -58.8470 149 -58.5418 150 -57.8453
151 -58.4608 152 -57.8366 153 -57.8395 154 -58.5636 155 -57.8349
156 -58.4618 157 -57.8321 158 -57.8319 159 -57.8546 160 -57.8341
161 -57.8547 162 -57.8187 163 -57.7910 164 -57.8476 165 -57.7888
166 -57.8727 167 -57.8431 168 -57.8317 169 -57.8649 170 -57.8437
171 -57.8691 172 -57.8414 173 -57.8543 174 -57.8766 175 -57.8449
176 -57.8019 177 -57.9171 178 -57.8233 179 -57.8170 180 -57.8310
181 -57.8190 182 -57.9242 183 -57.8352 184 -57.8469 185 -57.9223
186 -57.8276 187 -58.2349 188 -57.8353 189 -57.8350 190 -57.9813
191 -57.8396 192 -57.9929 193 -58.3208 194 -57.8332 195 -57.9055
196 -57.8442 197 -57.8332 198 -58.3504 199 -57.8440 200 -58.0239
201 -58.0436 202 -57.8415 203 -58.4837 204 -57.8267 205 -57.8370
206 -58.2970 207 -57.8234 208 -58.5162 209 -70.7977 210 -70.4675
211 -70.6641 212 -70.3929 213 -70.9511 214 -70.3261 215 -70.6196
216 -70.6634 217 -70.4662 218 -71.1636 219 -71.0645 220 -70.3947
221 -70.9428 222 -70.2643 223 -70.4748 224 -70.3197 225 -70.7499
226 -70.1252 227 -70.9999 228 -70.6236 229 -70.5992 230 -70.2122
231 -70.4426 232 -70.0853
E-fermi : -2.2763 XC(G=0): -2.7042 alpha+bet : -2.4308
Fermi energy: -2.2762542033
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2064 2.00000
2 -21.9550 2.00000
3 -21.9524 2.00000
4 -21.8583 2.00000
5 -21.7141 2.00000
6 -21.6446 2.00000
7 -21.6245 2.00000
8 -21.5835 2.00000
9 -21.5611 2.00000
10 -21.5556 2.00000
11 -21.5256 2.00000
12 -21.2776 2.00000
13 -21.2746 2.00000
14 -21.2545 2.00000
15 -21.2403 2.00000
16 -21.1035 2.00000
17 -21.0942 2.00000
18 -20.7696 2.00000
19 -20.7514 2.00000
20 -20.7267 2.00000
21 -20.7146 2.00000
22 -20.6616 2.00000
23 -20.6345 2.00000
24 -20.4702 2.00000
25 -20.4673 2.00000
26 -20.4422 2.00000
27 -20.4341 2.00000
28 -20.3721 2.00000
29 -20.3675 2.00000
30 -20.1679 2.00000
31 -20.1574 2.00000
32 -20.1483 2.00000
33 -20.1461 2.00000
34 -20.0249 2.00000
35 -20.0206 2.00000
36 -19.9878 2.00000
37 -19.9738 2.00000
38 -19.6469 2.00000
39 -19.6420 2.00000
40 -19.6381 2.00000
41 -19.6265 2.00000
42 -19.4620 2.00000
43 -19.4418 2.00000
44 -19.1248 2.00000
45 -19.1168 2.00000
46 -19.0858 2.00000
47 -19.0589 2.00000
48 -18.9380 2.00000
49 -18.9293 2.00000
50 -18.9251 2.00000
51 -18.9164 2.00000
52 -18.8588 2.00000
53 -18.8294 2.00000
54 -18.6643 2.00000
55 -18.6634 2.00000
56 -18.6414 2.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
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Hartree290478.24610-70597.50753 78360.87944 -550.33052 1548.29319 -609.51567
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in kB 9.4964358 -3.0331796 -4.4795375 0.1381809 -0.5706181 0.0915682
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-----------------------------------------------------------------------------------------------
-.147E+01 -.123E+03 -.989E+01 0.341E-12 0.523E-11 0.654E-12 0.150E+01 0.123E+03 0.973E+01 0.353E-01 0.908E-01 0.249E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84359 9.50712 5.72544 0.023912 0.038029 -0.004236
1.74524 9.75181 15.83754 0.013794 -0.032274 -0.028490
0.32844 9.74430 15.85129 -0.042078 -0.066029 -0.005850
2.42266 9.50919 5.73788 -0.083612 -0.039954 0.008539
0.29123 10.74671 5.91740 -0.063069 -0.079407 -0.000614
2.44854 8.51973 15.72947 -0.035734 -0.011494 -0.015368
3.86304 10.98107 15.65994 -0.008771 -0.089571 0.102227
1.72067 8.28134 5.90511 -0.006496 0.012378 0.005170
3.86606 8.52237 15.72397 0.004984 0.005516 -0.032536
1.70911 10.73646 5.88736 -0.000873 0.051646 0.031960
0.29972 8.28358 5.91840 0.020589 0.090549 -0.015135
2.44590 10.97904 15.65953 -0.065786 -0.052013 0.005924
3.83323 11.89530 6.28269 0.012223 0.076426 0.091219
1.74151 7.34501 15.34192 0.038169 -0.007805 0.004461
0.32135 12.11858 15.21948 0.010546 -0.023069 -0.008480
2.43078 7.12556 6.34470 -0.008993 0.057713 -0.025620
0.32398 7.33984 15.34700 -0.026628 0.058817 0.033950
2.41106 11.89828 6.30324 0.099458 0.037063 0.052431
3.85030 7.12847 6.34129 0.019447 -0.004375 0.013136
1.73767 12.13632 15.22541 -0.025668 -0.034476 -0.011084
0.28917 12.95548 7.01549 0.106780 -0.059637 0.012135
2.44437 6.29802 14.68124 -0.023010 0.014503 0.024203
3.84883 13.23779 14.68032 0.070678 -0.018956 0.015642
1.72686 6.10988 7.05550 0.050517 0.037165 -0.051839
3.86243 6.29889 14.68084 0.056306 -0.025214 -0.016591
1.70907 12.92933 6.99870 0.001651 0.013724 0.021282
0.30949 6.10755 7.05638 -0.042361 0.006231 -0.023381
2.43510 13.20285 14.58754 -0.021784 -0.105405 0.024254
3.83309 13.77433 7.85530 -0.063133 -0.098883 -0.108224
1.73621 5.44029 13.79381 0.100994 -0.036141 -0.044018
0.31931 14.00385 13.62825 -0.105754 0.003458 0.061700
2.43527 5.29978 7.98623 0.012206 -0.001791 -0.027467
0.31944 5.44056 13.79494 -0.084498 -0.038153 -0.038920
2.42278 13.77655 7.88582 -0.109410 -0.024002 -0.067212
3.85426 5.30238 7.98634 0.014339 0.010346 -0.027684
1.72851 14.05634 13.67249 -0.011020 0.023354 -0.027186
0.30814 14.52828 8.93018 0.009571 0.025269 0.012785
2.44218 4.82471 12.71864 0.000494 0.005037 0.005012
3.88889 14.80097 12.67801 0.017138 -0.097686 0.003827
1.73123 4.73665 9.08660 0.022362 -0.033029 0.043767
3.86149 4.82407 12.71664 -0.083505 0.045454 0.130873
1.71939 14.45263 8.93418 0.096875 0.068677 0.032935
0.31373 4.73313 9.08703 -0.005307 -0.005973 -0.041345
2.42805 14.75814 12.63258 0.051686 -0.195613 0.160373
3.86532 14.80116 10.12350 0.003299 -0.111262 0.081836
1.73593 4.49250 11.52707 -0.079314 0.001938 0.081947
0.30490 15.02611 11.36128 -0.072111 0.044736 0.058759
2.43954 4.46206 10.29212 -0.000235 -0.015333 -0.035544
0.31568 4.49262 11.52763 -0.028552 0.009620 0.035074
2.43792 14.87868 10.09929 -0.012733 -0.033076 0.022566
3.85700 4.46274 10.29253 0.007396 -0.018087 -0.033559
1.74138 15.06047 11.38311 0.055854 0.040905 -0.078502
8.10386 9.51837 5.75855 0.026885 0.146717 0.034291
5.98894 9.74841 15.83422 0.021079 0.052967 0.040201
4.56940 9.75348 15.82521 -0.058262 -0.019485 0.000583
6.68193 9.51470 5.73701 0.011547 0.019778 0.008980
4.54907 10.73790 5.85028 -0.001121 0.094439 0.055548
6.69246 8.51408 15.72761 0.029399 0.033995 0.014949
8.11751 10.96767 15.72880 -0.026838 -0.025704 0.064795
5.97689 8.28685 5.89731 -0.030852 0.031612 -0.007288
8.11066 8.50763 15.74466 -0.008216 0.017476 0.012343
5.97195 10.74592 5.85217 0.033232 0.067891 0.051334
4.55423 8.28357 5.89047 0.012917 -0.064194 0.017418
6.69227 10.97523 15.71208 -0.106076 0.056485 0.031771
8.10638 11.93532 6.29203 -0.047155 -0.010234 0.028694
5.98803 7.34342 15.33758 -0.063623 -0.002226 -0.020305
4.55922 12.15964 15.29013 0.050883 0.019430 0.097289
6.68371 7.13244 6.34737 -0.023186 -0.003835 0.010126
4.56937 7.34512 15.33689 0.018104 0.002422 -0.016828
6.67536 11.92250 6.25977 -0.002391 0.010190 0.053326
8.10216 7.13268 6.35186 -0.021164 -0.023794 0.011286
5.98356 12.16384 15.35028 0.009843 -0.086846 -0.018257
4.53676 12.92966 6.95826 0.013137 -0.070285 -0.080405
6.69278 6.29529 14.68211 0.035506 -0.037925 -0.026397
8.13296 13.28334 14.81963 0.102384 0.111316 -0.094981
5.97691 6.11587 7.05517 0.040438 0.038942 -0.041096
8.11149 6.29396 14.68416 0.005493 0.048277 0.054619
5.96261 12.95737 6.91750 -0.019183 -0.036285 0.004232
4.55855 6.11502 7.05341 -0.026370 0.030913 -0.030711
6.70219 13.26111 14.80162 -0.081593 0.055899 0.046180
8.09511 13.94222 7.75426 0.011410 -0.030579 -0.012080
5.98702 5.43941 13.79021 -0.062164 0.011721 0.044592
4.56617 14.23916 13.90507 -0.045354 -0.032169 -0.080849
6.68371 5.30225 7.98605 0.006254 0.014353 -0.042852
4.56796 5.43987 13.79044 0.020159 -0.028034 -0.017410
6.66926 13.85433 7.77369 -0.157932 0.017815 -0.006543
8.10269 5.29894 7.98554 0.012025 0.004210 -0.016950
6.02997 14.15498 13.86767 -0.084705 0.229016 0.328863
4.55215 14.46458 8.88352 -0.047832 -0.104322 0.152263
6.69194 4.82548 12.71708 -0.004788 -0.019957 -0.023969
8.10162 14.72501 12.68679 0.190723 -0.164396 0.119137
5.97907 4.73939 9.08632 0.022228 -0.019304 0.008259
8.11029 4.82694 12.71776 0.008628 0.003375 0.027313
5.98566 14.39457 8.92145 0.083111 0.100189 0.138418
4.56181 4.73972 9.08671 -0.020437 -0.008173 -0.008104
6.71009 14.45522 12.65373 0.061232 0.054126 -0.033913
8.09711 14.74952 10.14635 -0.061966 -0.164632 -0.085310
5.98330 4.49274 11.52640 0.018671 -0.003529 0.026857
4.60225 14.81581 11.39100 -0.174225 -0.101235 0.098334
6.68762 4.46275 10.29045 -0.010863 -0.020055 0.036067
4.56415 4.49213 11.52671 0.063715 -0.020974 -0.023723
6.70184 14.58009 10.16671 0.057446 -0.096184 0.055799
8.10549 4.46101 10.29217 0.043760 -0.008426 -0.029321
6.00903 14.61099 11.42633 0.038119 -0.087945 -0.198831
12.34975 9.51827 5.80453 0.002873 -0.026253 -0.004479
10.23785 9.71696 15.91946 0.040906 0.075607 -0.026352
8.81777 9.73367 15.88372 0.030126 -0.083677 0.013146
10.93327 9.52145 5.79702 -0.013007 -0.014059 -0.001125
8.81145 10.75334 5.90652 -0.051149 0.015937 0.042193
10.94458 8.48691 15.79174 0.078272 0.041852 0.029282
12.37585 10.93824 15.76439 0.014608 0.015859 -0.068143
10.22839 8.29172 5.92945 -0.016550 0.024038 0.014951
12.36689 8.48867 15.79180 -0.005569 -0.065411 0.009157
10.22900 10.75271 5.93740 -0.067594 0.028261 0.030169
8.80811 8.29194 5.91928 0.028488 0.048960 0.005059
10.95611 10.93623 15.76516 -0.018646 -0.063927 -0.042291
12.34834 11.91378 6.37013 -0.005475 0.066136 0.051397
10.23792 7.32776 15.36606 -0.038311 -0.030801 0.003973
8.83580 12.12987 15.36638 0.077001 0.031165 0.052320
10.93296 7.12883 6.35757 0.025414 0.006760 0.013438
8.81780 7.33492 15.35347 -0.002848 -0.030000 -0.007497
10.92983 11.92081 6.36547 -0.032893 0.037126 0.066026
12.35111 7.12544 6.36061 -0.038563 0.028452 -0.002851
10.25106 12.08655 15.31737 -0.001183 0.041745 -0.006450
8.80598 13.00104 6.92899 0.048230 -0.130790 -0.042822
10.94368 6.29052 14.69287 0.029699 -0.045197 -0.028515
12.37261 13.08183 14.60766 0.092069 0.064726 -0.006320
10.22678 6.10758 7.05624 0.010525 0.017908 -0.016938
12.36459 6.29072 14.69297 -0.056122 -0.005180 0.020154
10.22136 12.99068 6.99134 0.086969 -0.024213 0.058496
8.80831 6.11303 7.05585 -0.020621 0.009990 -0.016774
10.97324 13.07927 14.60644 -0.162952 0.003922 0.020598
12.33201 13.90840 7.82002 0.027582 -0.032046 0.055026
10.23632 5.44178 13.79228 0.037198 0.024947 0.057169
8.84249 14.08448 13.79692 0.066704 0.327029 0.123170
10.93390 5.29033 7.98368 0.020989 0.012052 -0.028521
8.81807 5.44100 13.79230 -0.019765 -0.058768 -0.056800
10.92025 13.92121 7.82896 0.069061 -0.125313 -0.110256
12.35427 5.28738 7.98409 -0.027370 -0.016328 0.010086
10.25926 13.97932 13.72665 -0.059024 0.001194 0.019526
8.76309 14.65824 8.85916 -0.074908 -0.067441 0.227568
10.94182 4.82951 12.71781 -0.021065 -0.007819 0.003712
12.36614 14.50031 12.57827 -0.124612 0.400850 0.106813
10.22910 4.72977 9.08580 0.004714 -0.008931 0.002787
12.35980 4.82959 12.71803 0.054108 0.019959 0.048437
10.23055 14.77984 8.82056 0.017924 -0.063970 -0.066159
8.81077 4.73363 9.08496 -0.005886 -0.016199 0.032410
10.93866 14.59309 12.59350 0.126312 -0.155169 -0.073135
12.34228 15.01235 10.10734 0.018702 0.326485 0.049432
10.23382 4.49374 11.52810 -0.002115 -0.010328 -0.031114
8.76968 15.04313 11.39834 -0.063486 -0.057025 -0.244444
10.93845 4.45784 10.29165 -0.036023 -0.010271 0.021549
8.81442 4.49303 11.52677 0.007618 -0.005554 0.009565
10.92072 15.05322 10.10743 -0.048686 -0.214426 -0.107402
12.35672 4.45706 10.29320 0.028499 -0.008915 -0.036918
10.23222 15.05851 11.40633 0.071048 -0.180216 -0.032008
16.59078 9.51296 5.78110 -0.062259 0.051780 0.012292
14.49859 9.73081 15.89275 0.037483 -0.073132 0.017227
13.08042 9.71462 15.91859 -0.023877 0.095267 0.011449
15.17244 9.51712 5.79639 0.048078 0.043269 0.016307
13.05215 10.74627 5.95592 0.012920 0.033869 0.013208
15.20273 8.50409 15.76113 0.020130 -0.056492 0.002404
16.62319 10.96547 15.67987 0.050637 -0.047948 -0.011905
14.47290 8.28605 5.93886 -0.040597 0.125712 -0.024542
16.62140 8.51049 15.74767 0.041738 -0.000819 0.014895
14.46617 10.74988 5.95167 0.036078 -0.083375 0.009317
13.05410 8.28945 5.93984 0.032790 -0.029598 0.009218
15.20663 10.95728 15.70459 -0.072872 0.075142 -0.043390
16.58529 11.91089 6.35079 0.115591 0.041219 0.064618
14.49379 7.33270 15.36104 -0.060399 0.025203 0.026459
13.08616 12.08688 15.30160 0.030488 -0.123137 0.054129
15.18177 7.12544 6.36059 -0.029225 0.009654 -0.010713
13.07254 7.32624 15.36837 0.046112 0.011430 0.018583
15.16808 11.91999 6.36701 -0.039872 -0.075166 0.026202
16.59840 7.12530 6.35682 0.028263 0.023743 -0.017816
14.50270 12.10778 15.26742 0.057426 0.035817 -0.094384
13.05000 12.97485 7.00531 -0.004289 0.050032 0.084897
15.19696 6.29321 14.68923 -0.042506 0.009477 0.014874
16.61536 13.13844 14.52363 0.055556 0.051343 0.004865
14.47761 6.10327 7.05794 0.004436 -0.005069 -0.013792
16.61509 6.29528 14.68818 0.034871 -0.026584 -0.018274
14.46833 12.97724 7.01637 -0.012382 0.024464 0.059776
13.05951 6.10264 7.05674 -0.025207 0.035302 -0.038384
15.20289 13.13689 14.54631 -0.003983 -0.047724 0.043398
16.59647 13.85676 7.88431 -0.021847 -0.018831 0.018462
14.48711 5.44231 13.79477 0.040276 -0.035766 -0.031364
13.07553 13.96933 13.71020 0.023138 -0.054524 -0.142660
15.18623 5.28906 7.98534 0.006030 0.009231 -0.036296
13.06893 5.44178 13.79357 -0.047987 -0.022986 -0.016726
15.17762 13.88771 7.87377 -0.003703 -0.044111 -0.049546
16.60580 5.29277 7.98635 -0.013036 -0.003624 -0.021230
14.50509 13.99836 13.65948 -0.019729 -0.042269 -0.105367
13.03462 14.69187 8.83504 0.056287 -0.101646 -0.053681
15.19172 4.82792 12.71925 -0.010109 0.003553 0.015099
16.60431 14.64655 12.56354 0.015915 0.034065 -0.058773
14.48147 4.72739 9.08582 -0.018809 -0.032518 0.052672
16.61037 4.82732 12.72111 0.039505 -0.024907 -0.068223
14.47637 14.62728 8.87256 -0.030520 -0.006727 0.020474
13.06257 4.72624 9.08532 -0.007993 -0.009623 0.007658
15.19678 14.64886 12.57856 0.106246 -0.119667 0.058473
16.61301 14.99995 10.09983 -0.047232 -0.043982 0.011739
14.48372 4.49337 11.52832 0.060947 -0.001337 0.016412
13.05371 15.05862 11.41138 -0.016683 0.013970 0.069848
15.19025 4.45772 10.29276 -0.075911 -0.009638 -0.012778
13.06472 4.49343 11.52746 -0.016470 -0.007171 0.016984
15.17094 15.09075 10.07976 0.129176 0.018425 -0.012976
16.60786 4.45973 10.29159 0.040207 -0.029532 0.130170
14.49621 15.08734 11.38557 -0.142772 -0.004837 -0.038125
7.47181 17.79510 9.04774 0.033084 0.207965 0.245614
9.65829 18.28812 9.49919 0.052223 0.004686 0.230193
8.27974 17.18330 11.27671 0.221235 0.120285 -0.504177
4.33534 15.79863 15.30201 -0.307150 -0.134607 -0.098776
8.32276 16.91079 13.67028 0.129233 -0.265773 0.165213
6.21155 17.81783 13.01582 0.036998 0.678124 0.090856
3.43479 16.86334 9.82247 -0.264076 0.286402 -0.124086
5.08591 18.56852 9.13610 0.147199 -0.053197 0.176380
4.30456 18.67875 11.38294 0.067185 0.215718 -0.161877
5.69076 16.71586 10.83549 -0.356064 0.099912 0.217918
4.01343 16.81464 13.26738 0.079983 0.113778 -0.615472
10.55289 16.90126 12.33506 0.288329 0.242543 0.119165
11.88911 17.08031 9.94940 -0.136399 -0.407204 0.167275
2.13992 17.12560 11.91771 -0.049186 -0.008836 0.079906
8.22248 16.14188 7.42735 -0.045934 -0.001484 -0.130054
5.64480 16.30455 8.10533 0.096596 0.070379 0.023674
10.47884 16.67970 7.84839 -0.160473 0.114833 -0.001410
12.95063 16.52261 7.81066 0.124920 -0.136687 -0.066752
6.59084 16.18788 15.18111 -0.158011 -0.237192 -0.331529
13.04016 17.09194 12.08297 0.051342 -0.154872 -0.259365
9.73834 15.60316 15.01677 0.257714 -0.129972 -0.205002
12.26358 15.97798 14.07224 -0.257926 0.050316 0.091941
7.88727 14.78260 16.37289 0.158454 0.056387 -0.279803
14.38257 17.15190 10.02270 -0.063412 0.113862 -0.138137
-----------------------------------------------------------------------------------
total drift: 0.069145 0.106500 0.087986
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2066.2660558092 eV
energy without entropy= -2066.3185510963 energy(sigma->0) = -2066.28355424
d Force = 0.1590299E+00[ 0.101E+00, 0.217E+00] d Energy = 0.1596927E+00-0.663E-03
d Force =-0.4544887E+01[-0.406E+01,-0.503E+01] d Ewald =-0.4542456E+01-0.243E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.159693 1 .order -0.159030 -0.217051 -0.101008
(g-gl).g = 0.436E+00 g.g = 0.457E+00 gl.gl = 0.571E+00
g(Force) = 0.457E+00 g(Stress)= 0.000E+00 ortho = 0.331E-03
gamma = 0.76386
trial = 0.47424
opt step = 0.86280 (harmonic = 0.88703) maximal distance =0.06689541
next E = -2066.307801 (d E = -0.20144)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.1413459E-01 (-0.3505881E+01)
number of electron 1023.9999568 magnetization
augmentation part 87.7585016 magnetization
free energy = -0.206628018834E+04 energy without entropy= -0.206633781033E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.1425281E+00 (-0.6335122E-01)
number of electron 1023.9999568 magnetization
augmentation part 87.8132863 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1662
0.1662
free energy = -0.206642271642E+04 energy without entropy= -0.206644790561E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.1001147E+00 (-0.2470023E-01)
number of electron 1023.9999568 magnetization
augmentation part 87.7896715 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3190
0.5029 0.1352
free energy = -0.206632260174E+04 energy without entropy= -0.206638217402E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.1202931E-02 (-0.7783715E-02)
number of electron 1023.9999567 magnetization
augmentation part 87.7680103 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5221
1.2640 0.1846 0.1176
free energy = -0.206632380467E+04 energy without entropy= -0.206637506774E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.6468673E-02 (-0.5723858E-02)
number of electron 1023.9999568 magnetization
augmentation part 87.7574314 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5539
1.6404 0.2989 0.1633 0.1130
free energy = -0.206631733599E+04 energy without entropy= -0.206637134402E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.3555711E-02 (-0.4877230E-02)
number of electron 1023.9999568 magnetization
augmentation part 87.7628070 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6540
2.1114 0.7120 0.1969 0.1391 0.1105
free energy = -0.206631378028E+04 energy without entropy= -0.206636783848E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.3454969E-02 (-0.4745204E-02)
number of electron 1023.9999568 magnetization
augmentation part 87.7944879 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6378
2.3102 0.8892 0.2241 0.1671 0.1100 0.1263
free energy = -0.206631723525E+04 energy without entropy= -0.206636877434E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.6528448E-02 (-0.3191313E-02)
number of electron 1023.9999568 magnetization
augmentation part 87.7868090 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5892
2.3621 0.9213 0.2703 0.1989 0.1445 0.1073 0.1197
free energy = -0.206631070680E+04 energy without entropy= -0.206636212999E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.2256073E-02 (-0.5247319E-03)
number of electron 1023.9999568 magnetization
augmentation part 87.7790460 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5937
2.3800 0.7823 0.7823 0.2505 0.1855 0.1445 0.1167 0.1076
free energy = -0.206630845073E+04 energy without entropy= -0.206636057649E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.4766567E-04 (-0.8285060E-04)
number of electron 1023.9999568 magnetization
augmentation part 87.7677188 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6156
2.4205 1.0607 1.0607 0.2581 0.2008 0.1736 0.1420 0.1074 0.1163
free energy = -0.206630849840E+04 energy without entropy= -0.206636175848E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.1850938E-03 (-0.5223238E-04)
number of electron 1023.9999568 magnetization
augmentation part 87.7615694 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6151
2.4370 1.1731 1.1731 0.3837 0.2639 0.1904 0.1074 0.1165 0.1416 0.1640
free energy = -0.206630831330E+04 energy without entropy= -0.206636083868E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) : 0.2246210E-04 (-0.2018871E-04)
number of electron 1023.9999568 magnetization
augmentation part 87.7729383 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6212
2.4700 1.2690 1.2690 0.6266 0.2664 0.2203 0.1901 0.1074 0.1164 0.1414
0.1567
free energy = -0.206630829084E+04 energy without entropy= -0.206636126303E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) : 0.1280996E-04 (-0.8698384E-05)
number of electron 1023.9999568 magnetization
augmentation part 87.7768267 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6317
2.4970 1.3572 1.3572 0.8312 0.3747 0.2637 0.1997 0.1074 0.1164 0.1803
0.1412 0.1544
free energy = -0.206630827803E+04 energy without entropy= -0.206636094504E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.6249131E-05 (-0.4677996E-05)
number of electron 1023.9999568 magnetization
augmentation part 87.7768267 magnetization
free energy = -0.206630828428E+04 energy without entropy= -0.206636117121E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
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11 -57.8351 12 -57.7966 13 -57.8676 14 -57.8098 15 -57.7965
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21 -57.8518 22 -57.8175 23 -57.9728 24 -57.8252 25 -57.8288
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31 -57.8490 32 -57.8255 33 -57.8082 34 -57.8518 35 -57.8370
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171 -57.8684 172 -57.8407 173 -57.8518 174 -57.8764 175 -57.8449
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191 -57.8374 192 -57.9975 193 -58.3218 194 -57.8330 195 -57.9075
196 -57.8407 197 -57.8315 198 -58.3571 199 -57.8413 200 -58.0262
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206 -58.3000 207 -57.8208 208 -58.5223 209 -70.7921 210 -70.4731
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226 -70.1215 227 -71.0112 228 -70.6346 229 -70.5809 230 -70.2043
231 -70.4382 232 -70.0895
E-fermi : -2.2756 XC(G=0): -2.7043 alpha+bet : -2.4308
Fermi energy: -2.2755524768
k-point 1 : 0.0000 0.0000 0.0000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 515.47584 515.47584 515.47584
Ewald 291376.70095-88381.50654 58689.72138 -644.13263 1643.20869 -690.12132
Hartree290497.89783-70509.26743 78256.51976 -544.43188 1541.15531 -612.74673
E(xc) -4000.17107 -4045.57989 -4058.30140 -0.44591 1.74047 -0.86558
Local ************146314.48681************ 1178.82713 -3171.05445 1306.78027
n-local -521.30079 -576.01352 -517.02427 -1.48693 -16.97267 -2.95894
augment 1001.06457 1036.14931 1021.83478 4.65608 4.88808 2.60524
Kinetic 14849.36467 15623.78280 15727.17512 7.91403 -6.60277 -1.79125
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 67.3647437 -22.4726218 -30.8205626 0.8998783 -3.6373355 0.9016998
in kB 9.6194532 -3.2090129 -4.4010701 0.1284995 -0.5193990 0.1287596
external PRESSURE = 0.6697901 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 11220.00
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-.111E+03 -.167E+03 -.438E+02 0.112E+03 0.166E+03 0.436E+02 -.858E-01 0.121E+01 0.209E+00 -.181E-01 -.752E-02 0.236E-01
0.826E+00 0.472E+03 0.380E+02 -.831E+00 -.472E+03 -.381E+02 -.919E-01 0.243E+00 -.830E-01 0.564E-05 -.232E-03 0.438E-03
-.445E+00 0.470E+03 -.512E+02 0.390E+00 -.470E+03 0.512E+02 -.655E-01 0.226E+00 -.106E-01 0.325E-04 -.237E-03 0.291E-03
-.100E+03 -.273E+03 0.964E+02 0.101E+03 0.272E+03 -.968E+02 -.733E+00 0.111E+01 0.387E+00 0.207E-03 -.170E-01 0.525E-02
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0.196E+02 -.131E+04 0.545E+03 -.195E+02 0.131E+04 -.545E+03 -.289E+00 0.230E+01 -.576E+00 -.168E-01 0.147E-01 0.542E-01
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0.346E+03 -.806E+03 -.109E+04 -.342E+03 0.807E+03 0.108E+04 -.495E+01 -.865E+00 0.747E+01 0.133E-01 -.390E-02 0.113E-01
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0.448E+03 -.108E+04 0.522E+03 -.444E+03 0.108E+04 -.518E+03 -.351E+01 -.101E+01 -.430E+01 0.478E-01 0.116E-01 -.296E-01
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0.506E+03 -.124E+04 -.242E+03 -.499E+03 0.123E+04 0.240E+03 -.792E+01 0.163E+01 0.221E+01 0.737E-02 0.841E-02 -.205E-01
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0.223E+03 -.884E+03 0.962E+03 -.221E+03 0.886E+03 -.956E+03 -.160E+01 -.228E+01 -.530E+01 -.284E-01 0.732E-02 0.159E-01
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0.839E+02 -.964E+03 -.967E+03 -.843E+02 0.963E+03 0.967E+03 0.139E+00 0.589E+00 0.202E+00 0.611E-01 0.395E-01 -.400E-01
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-.397E+02 -.520E+03 -.125E+04 0.409E+02 0.523E+03 0.124E+04 -.998E+00 -.314E+01 0.731E+01 0.329E-01 0.141E-01 -.327E-01
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-----------------------------------------------------------------------------------------------
-.190E+01 -.122E+03 -.976E+01 0.182E-11 0.000E+00 0.853E-13 0.175E+01 0.122E+03 0.946E+01 0.210E+00 -.255E-01 0.382E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84250 9.50640 5.72531 0.108052 0.102852 -0.003739
1.74295 9.75156 15.83720 0.279017 -0.069411 -0.035252
0.33097 9.74290 15.85214 -0.297298 -0.025167 -0.018245
2.42311 9.50984 5.73764 -0.166800 -0.039082 0.009312
0.29050 10.74827 5.91808 -0.076685 -0.122330 -0.014167
2.45005 8.51800 15.73006 -0.171169 0.101832 -0.009000
3.85991 10.98184 15.66033 0.162231 -0.222652 0.153404
1.72065 8.28301 5.90434 0.013745 -0.109489 0.038143
3.86635 8.52199 15.72353 0.061552 0.015041 -0.041819
1.70734 10.73617 5.88740 0.098068 0.123944 0.053435
0.30020 8.28271 5.91796 -0.040388 0.188796 -0.024762
2.44710 10.97916 15.65781 -0.277252 -0.128987 0.040229
3.83341 11.89719 6.28527 0.002132 -0.006712 0.050853
1.74002 7.34594 15.34301 0.229243 -0.177122 -0.085182
0.32163 12.11670 15.21778 -0.060069 -0.053322 0.014749
2.43111 7.12450 6.34470 -0.051427 0.144486 -0.058469
0.32563 7.33733 15.34599 -0.236060 0.224179 0.110235
2.40997 11.89861 6.30432 0.132797 0.055003 0.070589
3.85033 7.12966 6.34053 0.035651 -0.075732 0.049369
1.73718 12.13504 15.22476 -0.039176 -0.055448 -0.005132
0.28781 12.95630 7.01865 0.160171 -0.143690 -0.053073
2.44560 6.29596 14.68013 -0.147962 0.135204 0.122616
3.84471 13.23390 14.68528 0.267598 0.169232 -0.114708
1.72620 6.10950 7.05530 0.100781 0.029776 -0.041812
3.86222 6.29756 14.68101 0.051492 0.011880 0.018146
1.70924 12.93087 7.00145 -0.060957 -0.063257 -0.048996
0.30951 6.10647 7.05693 -0.067606 0.075435 -0.088086
2.43390 13.20033 14.58818 -0.068966 -0.073437 -0.005025
3.83249 13.77602 7.85486 -0.083120 -0.082880 -0.058518
1.73469 5.43945 13.79379 0.203163 -0.026217 -0.028207
0.32007 14.00384 13.62852 -0.185012 -0.012133 0.073341
2.43521 5.29908 7.98679 0.009957 0.044859 -0.108710
0.32067 5.43926 13.79419 -0.242327 0.030188 0.058772
2.42366 13.77724 7.88654 -0.175807 -0.033529 -0.097105
3.85347 5.30233 7.98561 0.075977 -0.024378 0.038746
1.72822 14.05428 13.67203 -0.038334 0.009348 -0.008666
0.30830 14.53004 8.93078 0.028579 0.016729 0.010900
2.44044 4.82491 12.72077 0.160513 -0.068573 -0.167936
3.88405 14.79369 12.67862 0.139837 -0.058470 -0.056324
1.73104 4.73695 9.08472 0.052773 -0.090115 0.197660
3.86326 4.82271 12.71507 -0.256566 0.111253 0.279888
1.71876 14.45200 8.93254 0.132937 0.148257 0.165418
0.31399 4.73282 9.08704 -0.014596 0.027620 -0.156878
2.42562 14.75533 12.63165 0.096696 -0.259014 0.258945
3.86164 14.79511 10.12598 0.099341 -0.062251 -0.028193
1.73739 4.49140 11.52513 -0.184289 0.032650 0.271783
0.30714 15.02754 11.36152 -0.191655 0.034359 0.126104
2.43998 4.46123 10.29265 0.007700 0.002757 -0.183883
0.31618 4.49205 11.53017 -0.071030 -0.009463 -0.202710
2.43828 14.87881 10.10005 -0.147582 -0.060426 0.008679
3.85791 4.46232 10.29155 -0.049258 -0.034705 0.040267
1.74086 15.06052 11.38543 0.097585 0.038000 -0.193680
8.10352 9.51926 5.75910 0.040645 0.156522 0.048271
5.98853 9.74850 15.83458 0.042292 0.037611 0.052206
4.57046 9.75413 15.82341 -0.173787 -0.037221 0.020810
6.68099 9.51497 5.73693 0.065793 0.056981 0.014550
4.54909 10.73678 5.85029 -0.017790 0.212603 0.101690
6.69126 8.51363 15.72699 0.132283 0.051242 0.028935
8.11772 10.96564 15.73149 -0.003271 0.022759 0.061372
5.97622 8.28768 5.89699 0.020739 -0.001372 0.000912
8.11186 8.50627 15.74522 -0.083680 0.065826 0.022025
5.97253 10.74697 5.85276 0.005895 0.065605 0.058768
4.55503 8.28418 5.89038 -0.053684 -0.082657 0.012773
6.69273 10.97510 15.71813 -0.158407 0.142005 -0.023906
8.10683 11.93954 6.29523 -0.085191 -0.113890 -0.017223
5.98926 7.34291 15.33757 -0.160156 0.011722 -0.013464
4.55585 12.15903 15.29757 0.159451 0.105721 0.048630
6.68443 7.13265 6.34697 -0.086938 -0.002756 0.015974
4.56936 7.34463 15.33743 0.051729 -0.009490 -0.029671
6.67571 11.92458 6.26228 -0.024063 -0.026818 0.037765
8.10219 7.13310 6.35144 -0.005041 -0.049227 0.020773
5.98182 12.16636 15.35676 0.026065 -0.201396 -0.012678
4.53663 12.93229 6.96177 0.040127 -0.173643 -0.180343
6.69310 6.29482 14.68311 0.036266 -0.122913 -0.098284
8.13175 13.28298 14.82278 0.161910 0.103157 -0.112910
5.97681 6.11579 7.05461 0.077312 0.024337 -0.015314
8.11063 6.29135 14.68336 0.065771 0.192418 0.171216
5.96302 12.95835 6.92119 -0.010887 -0.046048 -0.028762
4.55849 6.11481 7.05298 -0.040054 0.054172 -0.040222
6.70146 13.25966 14.80287 -0.091797 0.121414 0.099394
8.09559 13.94373 7.75561 0.022437 0.019303 0.037638
5.98851 5.43722 13.78930 -0.197384 0.106951 0.166350
4.56478 14.23831 13.90565 -0.124505 -0.105670 0.005140
6.68432 5.30115 7.98692 -0.038411 0.079678 -0.139256
4.56631 5.43981 13.79199 0.190478 -0.126988 -0.150907
6.67235 13.85404 7.77505 -0.321281 0.064980 0.048055
8.10251 5.29930 7.98417 0.050313 -0.048467 0.068160
6.03395 14.16630 13.87307 -0.239683 0.161417 0.440315
4.54841 14.46203 8.88520 0.063968 -0.058207 0.187220
6.69235 4.82494 12.71798 -0.009196 -0.057018 -0.101578
8.09795 14.71561 12.68492 0.394088 -0.072946 0.018674
5.97885 4.73926 9.08562 0.048553 -0.050382 0.082444
8.11020 4.82620 12.71826 0.038745 -0.004440 0.006472
5.98302 14.39347 8.92222 0.118847 0.127073 0.131243
4.56202 4.73864 9.08847 -0.038550 0.052168 -0.172469
6.71188 14.44770 12.65214 -0.075161 0.076543 -0.069264
8.09521 14.74989 10.14629 -0.021057 -0.141742 -0.078220
5.98337 4.49201 11.52609 0.027754 -0.001336 0.040368
4.59996 14.81343 11.39009 -0.147605 -0.116476 0.275179
6.68754 4.46204 10.29031 -0.004250 -0.014499 0.030208
4.56426 4.49150 11.52619 0.111101 -0.031695 -0.042091
6.70022 14.58019 10.16569 0.050897 -0.098796 0.180184
8.10582 4.46023 10.29222 0.037641 -0.005420 -0.034257
6.00774 14.60891 11.43038 0.053529 -0.076910 -0.433297
12.34979 9.51934 5.80444 -0.053809 -0.051607 -0.014242
10.23871 9.71817 15.92042 -0.000883 -0.058647 -0.024179
8.81949 9.73210 15.88474 -0.028293 -0.048001 0.019048
10.93266 9.52244 5.79742 0.025138 0.005948 -0.005782
8.81087 10.75582 5.90848 -0.043764 -0.022181 0.038813
10.94148 8.48587 15.79371 0.315098 0.080843 0.031668
12.37700 10.93942 15.76458 -0.026898 -0.146749 -0.035132
10.22872 8.29352 5.92960 -0.052915 -0.038282 0.025075
12.36907 8.48849 15.79424 -0.255326 -0.121371 -0.001046
10.22928 10.75355 5.93809 -0.123368 0.067078 0.041982
8.80837 8.29134 5.91958 0.019578 0.152854 -0.014842
10.95705 10.93477 15.76451 0.031227 0.047925 -0.060441
12.34826 11.91410 6.37046 -0.029204 0.073190 0.060210
10.23821 7.32641 15.36724 -0.087563 0.013451 0.028779
8.83565 12.12801 15.36815 0.174253 0.065953 0.025113
10.93217 7.12938 6.35732 0.091721 0.018739 0.009865
8.81795 7.33547 15.35500 -0.027796 -0.186628 -0.089027
10.92902 11.92213 6.36640 -0.029894 0.072812 0.094875
12.35145 7.12650 6.35993 -0.098015 -0.023544 0.026913
10.25396 12.08537 15.31577 -0.129114 0.078020 0.009315
8.80476 13.00427 6.93224 0.107379 -0.178673 -0.086942
10.94398 6.29002 14.69449 0.009411 -0.129633 -0.100396
12.37241 13.08060 14.60745 0.260314 0.145229 -0.104655
10.22698 6.10783 7.05528 0.000474 -0.008068 0.016378
12.36426 6.28923 14.69369 -0.041185 0.016128 0.034997
10.21912 12.99298 6.99495 0.196935 -0.109251 0.005277
8.80842 6.11306 7.05526 -0.023896 0.018496 -0.025866
10.97702 13.08172 14.60783 -0.387653 0.012644 -0.028392
12.33216 13.90876 7.82322 0.055659 -0.081217 0.010154
10.23616 5.44006 13.79219 0.062012 0.079153 0.113049
8.83885 14.08126 13.79312 0.228948 0.318442 0.243344
10.93393 5.28950 7.98396 0.036759 0.064531 -0.106663
8.81761 5.44019 13.79292 0.009126 -0.097716 -0.102873
10.91941 13.92038 7.83362 0.113481 -0.171535 -0.214591
12.35438 5.28748 7.98293 -0.035029 -0.063527 0.087381
10.25909 13.98444 13.72649 -0.068203 -0.059012 0.108912
8.76342 14.66076 8.85962 -0.066605 -0.084851 0.226635
10.94222 4.82866 12.71773 -0.067792 0.001589 0.031489
12.36592 14.49318 12.57242 -0.054745 0.558466 0.178637
10.22950 4.72950 9.08492 -0.012972 -0.035463 0.075899
12.35883 4.82888 12.71835 0.163457 0.019507 0.032978
10.23264 14.77975 8.81820 -0.031833 -0.012120 0.087731
8.81092 4.73277 9.08546 -0.013796 0.016297 -0.035524
10.93976 14.59609 12.59187 0.046223 -0.192649 -0.071982
12.34311 15.01847 10.10669 0.135412 0.212255 0.088438
10.23337 4.49317 11.52851 0.045864 -0.018926 -0.072632
8.76991 15.04892 11.39900 -0.167660 -0.150132 -0.325812
10.93867 4.45703 10.29182 -0.057335 -0.001454 -0.000046
8.81509 4.49224 11.52678 -0.040556 -0.000910 0.034506
10.92493 15.05129 10.10728 -0.253452 -0.189843 -0.176905
12.35694 4.45632 10.29238 0.019710 -0.015615 0.028149
10.23202 15.05420 11.40290 0.127360 -0.154173 0.005349
16.59124 9.51525 5.78073 -0.147313 -0.058028 0.019537
14.49884 9.73055 15.89380 -0.034024 -0.110220 0.022102
13.07995 9.71294 15.92077 0.058688 0.212859 0.006182
15.17034 9.51943 5.79576 0.165490 -0.031020 0.025422
13.05168 10.74528 5.95527 0.030109 0.158649 0.044204
15.20142 8.50288 15.76161 0.080945 -0.007139 0.017227
16.62180 10.96450 15.67949 0.145831 -0.062450 -0.013802
14.47218 8.28604 5.93822 -0.044566 0.163848 -0.021964
16.61996 8.51031 15.74847 0.172972 -0.109486 -0.023092
14.46609 10.75251 5.95228 -0.029470 -0.191013 -0.019183
13.05247 8.29064 5.93950 0.128419 -0.067934 0.010679
15.20560 10.95660 15.70437 -0.044708 0.082469 -0.050837
16.58305 11.91051 6.35206 0.233326 0.122973 0.109465
14.49415 7.33247 15.36218 -0.106907 -0.076441 -0.029573
13.08632 12.08425 15.30021 0.038136 -0.019715 0.024907
15.18152 7.12406 6.36085 -0.040166 0.115941 -0.064910
13.07081 7.32556 15.37008 0.182298 -0.011146 0.005304
15.16794 11.91970 6.36918 -0.056265 -0.046218 0.028588
16.59762 7.12473 6.35662 0.087525 0.016319 -0.009531
14.50199 12.10684 15.26561 0.122587 0.020704 -0.081207
13.05055 12.97451 7.00698 -0.008981 0.053509 0.104135
15.19916 6.29107 14.68824 -0.239033 0.128711 0.112143
16.61452 13.13654 14.52318 0.194060 0.088931 -0.005289
14.47784 6.10375 7.05702 -0.011068 -0.076938 0.044510
16.61301 6.29478 14.68798 0.257962 -0.099577 -0.075326
14.46940 12.97555 7.02002 -0.054077 0.087361 0.085355
13.05965 6.10214 7.05649 -0.025658 0.090789 -0.079816
15.20559 13.13636 14.54750 -0.181857 -0.007703 -0.000362
16.59640 13.85559 7.88641 -0.002744 0.044579 0.066362
14.48620 5.44184 13.79543 0.166471 -0.081767 -0.095515
13.07793 13.96500 13.70232 -0.022153 -0.085083 0.026403
15.18708 5.28866 7.98534 -0.041872 0.051093 -0.102925
13.07028 5.44082 13.79402 -0.176844 -0.018483 -0.020161
15.17949 13.88720 7.87714 -0.097660 -0.077504 -0.088644
16.60547 5.29324 7.98534 0.020200 -0.058788 0.045783
14.50708 14.00097 13.66096 -0.021472 -0.050083 -0.191319
13.03520 14.68812 8.83887 0.113866 -0.075875 -0.066474
15.19333 4.82727 12.71985 -0.200196 0.004084 -0.004045
16.60407 14.64968 12.56511 0.146345 0.041088 -0.118563
14.48169 4.72755 9.08378 -0.028284 -0.080904 0.201196
16.60932 4.82732 12.72293 0.155597 -0.063770 -0.154741
14.47800 14.62866 8.87415 -0.091312 -0.019002 0.024333
13.06229 4.72525 9.08639 0.018407 0.038323 -0.126319
15.19861 14.65422 12.57725 0.039923 -0.206776 0.184152
16.61578 15.00439 10.10144 -0.146747 -0.072694 -0.038729
14.48206 4.49238 11.52753 0.213832 0.016203 0.106101
13.05409 15.06448 11.41194 0.038837 -0.027046 0.007559
15.19010 4.45681 10.29377 -0.097845 0.012133 -0.176060
13.06549 4.49258 11.52720 -0.120487 -0.001371 0.035031
15.17081 15.09329 10.08104 0.251214 0.077476 -0.024929
16.60767 4.45921 10.28740 0.077692 -0.047192 0.464743
14.49846 15.08906 11.38524 -0.238620 -0.003742 -0.014501
7.48708 17.79144 9.05937 -0.199557 0.179306 0.136108
9.66927 18.27750 9.52157 0.100950 0.056675 0.116543
8.28458 17.19220 11.28207 0.132049 0.047660 -0.488151
4.31855 15.79483 15.29660 -0.283483 -0.109082 -0.146249
8.31060 16.89925 13.65273 0.132810 -0.258207 0.331738
6.20373 17.84796 13.01273 0.117552 0.630634 0.173878
3.43127 16.86569 9.83552 -0.290064 0.314387 -0.252292
5.09249 18.56625 9.13472 0.163396 -0.128713 0.187496
4.31164 18.70292 11.37125 0.048800 0.252506 -0.110941
5.67056 16.71991 10.85646 -0.206181 0.070959 0.172096
4.01085 16.81715 13.25421 0.241692 0.083288 -0.607535
10.56152 16.89474 12.32923 0.223547 0.285238 0.157472
11.88549 17.07984 9.94128 -0.085036 -0.392870 0.119920
2.14875 17.12147 11.92382 -0.170305 0.036691 0.040430
8.23007 16.14350 7.42615 -0.133389 0.026448 -0.093742
5.64439 16.30740 8.10636 0.162041 0.102084 0.115741
10.48049 16.67360 7.84010 -0.125481 0.152335 0.046038
12.95375 16.50883 7.80225 0.103013 -0.114209 -0.067471
6.57601 16.16977 15.14873 -0.219089 -0.230001 -0.280295
13.04792 17.10006 12.06322 0.059662 -0.176731 -0.120820
9.74491 15.60809 15.01291 0.183711 -0.116985 -0.315445
12.27988 15.99127 14.05688 -0.272639 -0.095948 0.118171
7.87824 14.79395 16.36628 0.233812 0.020543 -0.321800
14.38217 17.16139 10.01692 -0.043197 0.073816 -0.220383
-----------------------------------------------------------------------------------
total drift: 0.064336 0.106545 0.087339
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2066.3082842800 eV
energy without entropy= -2066.3611712121 energy(sigma->0) = -2066.32591326
d Force = 0.4168028E-01[ 0.599E-03, 0.828E-01] d Energy = 0.4222847E-01-0.548E-03
d Force =-0.3005666E+01[-0.269E+01,-0.332E+01] d Ewald =-0.3004148E+01-0.152E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.1002647E+00 (-0.4265082E+01)
number of electron 1023.9999562 magnetization
augmentation part 87.7620633 magnetization
free energy = -0.206640854274E+04 energy without entropy= -0.206647327859E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.1516868E+00 (-0.7264617E-01)
number of electron 1023.9999562 magnetization
augmentation part 87.8160410 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1771
0.1771
free energy = -0.206656022952E+04 energy without entropy= -0.206660053619E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.9998375E-01 (-0.2468751E-01)
number of electron 1023.9999562 magnetization
augmentation part 87.7942443 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3391
0.5397 0.1385
free energy = -0.206646024577E+04 energy without entropy= -0.206652565436E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.1975293E-02 (-0.8708386E-02)
number of electron 1023.9999561 magnetization
augmentation part 87.7758836 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5414
1.3090 0.1942 0.1209
free energy = -0.206646222106E+04 energy without entropy= -0.206652188131E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) : 0.8678421E-02 (-0.6700294E-02)
number of electron 1023.9999563 magnetization
augmentation part 87.7577860 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5668
1.6669 0.3134 0.1710 0.1161
free energy = -0.206645354264E+04 energy without entropy= -0.206651548564E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) : 0.4647735E-02 (-0.4905427E-02)
number of electron 1023.9999562 magnetization
augmentation part 87.7691565 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6617
2.1321 0.7106 0.2076 0.1445 0.1138
free energy = -0.206644889490E+04 energy without entropy= -0.206651042746E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.4275375E-02 (-0.4881352E-02)
number of electron 1023.9999563 magnetization
augmentation part 87.8005751 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6425
2.2929 0.9128 0.2353 0.1713 0.1135 0.1295
free energy = -0.206645317028E+04 energy without entropy= -0.206650910332E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.7261513E-02 (-0.3599652E-02)
number of electron 1023.9999562 magnetization
augmentation part 87.7935502 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5899
2.3521 0.9340 0.2662 0.2018 0.1467 0.1089 0.1195
free energy = -0.206644590877E+04 energy without entropy= -0.206650591370E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.2691902E-02 (-0.6129183E-03)
number of electron 1023.9999562 magnetization
augmentation part 87.7873185 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5936
2.3590 0.7876 0.7876 0.2526 0.1889 0.1471 0.1171 0.1093
free energy = -0.206644321686E+04 energy without entropy= -0.206650305193E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.4351824E-04 (-0.9349588E-04)
number of electron 1023.9999562 magnetization
augmentation part 87.7713930 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6135
2.3834 1.0621 1.0621 0.2569 0.2089 0.1782 0.1440 0.1167 0.1087
free energy = -0.206644326038E+04 energy without entropy= -0.206650310036E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) : 0.1655822E-03 (-0.5850602E-04)
number of electron 1023.9999562 magnetization
augmentation part 87.7662385 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6099
2.3977 1.1791 1.1791 0.3547 0.2632 0.1924 0.1087 0.1169 0.1435 0.1634
free energy = -0.206644309480E+04 energy without entropy= -0.206650300899E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) : 0.3615850E-04 (-0.2332092E-04)
number of electron 1023.9999562 magnetization
augmentation part 87.7767535 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6117
2.4303 1.2665 1.2665 0.5651 0.2698 0.2182 0.1900 0.1087 0.1168 0.1427
0.1540
free energy = -0.206644305864E+04 energy without entropy= -0.206650313483E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) : 0.1841666E-04 (-0.1074892E-04)
number of electron 1023.9999562 magnetization
augmentation part 87.7824607 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6247
2.4856 1.3515 1.3515 0.8019 0.3508 0.2605 0.2007 0.1776 0.1087 0.1168
0.1412 0.1498
free energy = -0.206644304022E+04 energy without entropy= -0.206650306169E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.7440009E-05 (-0.5706427E-05)
number of electron 1023.9999562 magnetization
augmentation part 87.7824607 magnetization
free energy = -0.206644304766E+04 energy without entropy= -0.206650297142E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
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196 -57.8405 197 -57.8297 198 -58.3616 199 -57.8397 200 -58.0260
201 -58.0304 202 -57.8373 203 -58.4724 204 -57.8210 205 -57.8328
206 -58.3016 207 -57.8214 208 -58.5283 209 -70.7829 210 -70.4791
211 -70.7059 212 -70.3492 213 -70.9264 214 -70.3326 215 -70.6181
216 -70.6952 217 -70.4540 218 -71.1795 219 -71.1230 220 -70.3943
221 -70.9498 222 -70.3181 223 -70.4869 224 -70.3129 225 -70.7405
226 -70.1105 227 -71.0181 228 -70.6432 229 -70.5746 230 -70.1944
231 -70.4270 232 -70.0943
E-fermi : -2.2746 XC(G=0): -2.7049 alpha+bet : -2.4308
Fermi energy: -2.2745769220
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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FORCE on cell =-STRESS in cart. coord. units (eV):
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-----------------------------------------------------------------------------------------------
-.224E+01 -.122E+03 -.946E+01 -.165E-11 -.136E-10 -.881E-12 0.190E+01 0.123E+03 0.979E+01 0.404E+00 -.379E+00 -.242E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84316 9.50733 5.72511 0.025865 0.100749 0.014176
1.74517 9.75020 15.83631 -0.008178 -0.057879 -0.019907
0.32869 9.74112 15.85268 -0.074708 -0.014566 -0.023442
2.42087 9.50986 5.73754 -0.009615 0.030410 0.009639
0.28856 10.74784 5.91852 0.034083 -0.004322 0.011298
2.44878 8.51794 15.73049 0.020909 0.002679 -0.034175
3.85944 10.97904 15.66315 0.041473 -0.047765 0.117382
1.72085 8.28289 5.90420 -0.063620 -0.050030 0.016346
3.86762 8.52185 15.72242 -0.067168 -0.004832 -0.036451
1.70717 10.73787 5.88830 0.055225 0.062170 0.048416
0.30002 8.28488 5.91713 -0.055068 0.089464 0.002765
2.44385 10.97722 15.65677 -0.064444 -0.130549 0.068025
3.83362 11.89893 6.28861 -0.008559 -0.078209 -0.016839
1.74223 7.34401 15.34271 -0.013580 -0.047505 -0.014525
0.32094 12.11401 15.21635 -0.008776 -0.019196 0.012178
2.43060 7.12578 6.34378 0.005852 0.070304 -0.024271
0.32347 7.33845 15.34676 0.014256 0.030608 0.028398
2.41104 11.89981 6.30650 0.066024 0.038883 0.062180
3.85093 7.12961 6.34057 -0.036346 -0.057263 0.031013
1.73608 12.13290 15.22403 -0.082209 -0.068279 0.005102
0.28905 12.95480 7.02089 0.085098 -0.046556 0.010840
2.44443 6.29611 14.68101 -0.002579 0.031354 0.045691
3.84496 13.23280 14.68829 0.148800 0.172029 -0.118685
1.72717 6.10960 7.05442 0.016739 0.044300 -0.046659
3.86284 6.29646 14.68147 0.030856 0.006404 0.005365
1.70843 12.93138 7.00335 -0.024737 -0.111813 -0.099806
0.30844 6.10661 7.05607 0.035268 0.055279 -0.071925
2.43162 13.19670 14.58872 0.038026 -0.009400 -0.034967
3.83057 13.77635 7.85349 -0.037746 -0.059407 0.020706
1.73646 5.43820 13.79332 0.024067 0.006567 0.015410
0.31786 14.00363 13.62996 -0.043617 0.050636 -0.005772
2.43531 5.29911 7.98560 0.028278 0.011088 -0.048316
0.31799 5.43846 13.79439 0.037201 -0.027429 -0.014234
2.42170 13.77737 7.88570 -0.078104 0.029483 -0.026960
3.85392 5.30188 7.98551 0.041454 0.012323 -0.019702
1.72731 14.05241 13.67145 -0.101602 -0.101682 0.110406
0.30890 14.53203 8.93153 0.034237 0.017538 0.040446
2.44131 4.82402 12.72017 0.060945 -0.037521 -0.081743
3.88156 14.78565 12.67832 0.129924 -0.074709 0.046396
1.73170 4.73580 9.08603 0.007649 -0.025970 0.016728
3.86088 4.82315 12.71801 -0.020048 0.005016 0.012593
1.72026 14.45374 8.93358 0.007694 0.126517 0.100715
0.31402 4.73295 9.08454 -0.013810 -0.047879 0.083508
2.42480 14.74844 12.63489 0.104266 -0.184327 0.045469
3.85963 14.78821 10.12796 0.011887 0.064475 -0.004808
1.73586 4.49085 11.52758 -0.056342 0.004717 0.030299
0.30627 15.02950 11.36377 -0.076140 0.044725 0.001248
2.44053 4.46047 10.29023 -0.062192 -0.013741 0.075898
0.31553 4.49133 11.52941 -0.001211 -0.006795 -0.083319
2.43628 14.87797 10.10092 -0.013955 -0.076209 0.006450
3.85801 4.46137 10.29124 -0.013388 -0.023731 0.013267
1.74191 15.06118 11.38460 0.008797 0.031726 -0.011723
8.10383 9.52264 5.76041 0.015229 0.051338 0.047894
5.98880 9.74919 15.83577 -0.012204 0.019000 0.052485
4.56872 9.75418 15.82200 -0.033517 -0.106851 0.056211
6.68111 9.51615 5.73709 0.049721 0.083344 0.026270
4.54883 10.73909 5.85191 0.013308 0.141700 0.089471
6.69220 8.51400 15.72686 0.046429 0.040026 0.025502
8.11787 10.96402 15.73510 0.019363 0.120403 0.031612
5.97589 8.28847 5.89669 0.039681 -0.008649 0.005628
8.11170 8.50600 15.74612 -0.037301 -0.010948 0.007417
5.97320 10.74904 5.85427 -0.040578 0.029271 0.055298
4.55494 8.28345 5.89050 -0.035151 0.009065 -0.011317
6.69065 10.97725 15.72366 -0.020431 0.025152 -0.029288
8.10591 11.94184 6.29808 -0.053573 -0.141272 -0.030400
5.98790 7.34259 15.33734 -0.001919 -0.006609 -0.031192
4.55511 12.16012 15.30561 0.148135 0.025579 0.034434
6.68375 7.13282 6.34684 -0.026048 0.024127 -0.002394
4.57017 7.34400 15.33748 -0.008140 -0.017197 -0.043977
6.67567 11.92618 6.26534 -0.015111 -0.041530 0.022027
8.10214 7.13271 6.35136 -0.009886 0.036221 -0.013827
5.98052 12.16561 15.36288 0.028092 -0.061711 -0.060039
4.53715 12.93209 6.96231 0.019302 -0.093828 -0.118860
6.69400 6.29239 14.68252 -0.054099 0.011680 0.002056
8.13316 13.28427 14.82405 0.071320 0.055561 -0.054013
5.97796 6.11609 7.05381 -0.026830 0.019654 -0.011967
8.11083 6.29188 14.68531 0.067639 0.011839 0.018124
5.96323 12.95857 6.92432 -0.047174 -0.033890 -0.043154
4.55779 6.11547 7.05191 0.038003 0.002927 0.005869
6.69928 13.26019 14.80569 0.055456 0.098181 0.203928
8.09641 13.94551 7.75752 -0.058454 0.009830 0.029709
5.98680 5.43680 13.79107 -0.015368 0.001152 0.013868
4.56143 14.23579 13.90629 -0.109712 -0.073677 0.025838
6.68430 5.30134 7.98554 -0.000670 0.035643 -0.065777
4.56775 5.43772 13.79109 0.029857 -0.027946 -0.015801
6.67024 13.85479 7.77715 -0.176189 0.105987 0.063291
8.10313 5.29888 7.98392 0.009466 -0.032733 0.042919
6.03400 14.17995 13.88539 -0.196727 0.193897 0.221774
4.54578 14.45860 8.88983 0.133824 -0.070498 0.072127
6.69260 4.82350 12.71723 -0.039995 -0.004189 0.016426
8.10066 14.70525 12.68338 0.190258 0.054494 -0.169666
5.97941 4.73832 9.08625 0.016216 -0.018175 0.014737
8.11073 4.82540 12.71886 -0.008455 -0.028488 -0.038485
5.98233 14.39442 8.92507 0.033081 0.123328 0.096877
4.56160 4.73841 9.08744 0.020223 0.029565 -0.118551
6.71243 14.44158 12.64948 -0.080015 0.094155 0.018037
8.09301 14.74798 10.14498 -0.001025 -0.125219 -0.002332
5.98389 4.49128 11.52644 0.031859 -0.010359 0.018070
4.59536 14.80924 11.39360 0.043881 -0.124192 0.125234
6.68740 4.46111 10.29066 0.053668 -0.011404 -0.003299
4.56615 4.49039 11.52500 -0.060919 0.007634 0.112686
6.69944 14.57871 10.16757 0.055980 -0.112689 0.037973
8.10675 4.45938 10.29172 -0.022475 -0.005784 0.013360
6.00735 14.60565 11.42742 -0.027424 -0.079452 -0.170774
12.34897 9.51956 5.80413 -0.006524 -0.001642 -0.005977
10.23953 9.71841 15.92097 0.032622 -0.073556 -0.027616
8.82072 9.72979 15.88604 -0.081278 0.031245 0.020272
10.93247 9.52350 5.79772 -0.020739 0.043001 0.001238
8.80960 10.75788 5.91101 -0.014829 -0.006483 0.029771
10.94349 8.48614 15.79613 0.138677 -0.023323 -0.007445
12.37770 10.93823 15.76420 -0.032259 -0.098122 -0.039165
10.22819 8.29468 5.93014 -0.018108 -0.039459 0.022486
12.36712 8.48638 15.79660 -0.049490 0.004735 0.011742
10.22758 10.75544 5.93942 -0.056781 0.058606 0.050232
8.80893 8.29320 5.91963 -0.040662 0.122507 0.004512
10.95847 10.93411 15.76291 -0.022612 0.066539 -0.056581
12.34771 11.91558 6.37175 -0.011822 0.071419 0.067546
10.23711 7.32531 15.36885 0.019695 0.004825 0.010997
8.83829 12.12724 15.37028 0.023874 0.051877 0.006951
10.93287 7.13022 6.35722 0.003554 0.013659 0.012302
8.81765 7.33302 15.35507 -0.015946 -0.051372 -0.018293
10.92775 11.92459 6.36883 0.030228 -0.026512 0.045612
12.35022 7.12716 6.35970 -0.001901 -0.027645 0.025912
10.25473 12.08547 15.31436 -0.095222 0.049466 0.046218
8.80528 13.00458 6.93403 0.079789 -0.105275 -0.028315
10.94443 6.28745 14.69447 -0.043969 0.004063 0.013040
12.37637 13.08172 14.60557 0.006663 0.056579 -0.078351
10.22719 6.10795 7.05461 0.004657 0.014249 0.003719
12.36328 6.28804 14.69496 0.045510 0.011788 0.022450
10.22008 12.99349 6.99856 0.131532 -0.156085 -0.055510
8.80815 6.11339 7.05426 0.008447 -0.011491 0.005334
10.97452 13.08431 14.60874 -0.108446 0.028332 -0.056486
12.33320 13.90781 7.82650 0.063691 -0.089957 -0.013654
10.23701 5.43964 13.79391 -0.015870 -0.008866 -0.003294
8.83896 14.08320 13.79330 0.238655 0.231586 0.260196
10.93454 5.28972 7.98253 -0.017636 0.019121 -0.029519
8.81731 5.43784 13.79187 0.044738 0.020103 0.050379
10.92041 13.91683 7.83474 0.096506 -0.052874 -0.127313
12.35393 5.28656 7.98318 0.015070 0.008033 -0.009079
10.25783 13.98849 13.72808 0.069114 -0.095118 0.045670
8.76269 14.66187 8.86370 -0.006049 -0.131666 0.023194
10.94151 4.82786 12.71816 0.016088 0.005485 0.030042
12.36484 14.49515 12.56956 0.088764 0.531435 0.275527
10.22967 4.72867 9.08527 -0.014917 -0.008732 0.016725
12.36049 4.82849 12.71919 -0.005873 -0.005131 -0.004848
10.23417 14.77947 8.81731 -0.102161 -0.043424 0.064994
8.81085 4.73219 9.08538 0.021190 0.019280 -0.048880
10.94157 14.59595 12.58913 -0.110722 -0.204155 -0.026146
12.34609 15.02785 10.10747 0.054720 -0.010250 -0.023980
10.23365 4.49231 11.52774 0.011615 -0.007829 0.009681
8.76746 15.05219 11.39444 0.007699 -0.218341 -0.169615
10.93797 4.45621 10.29197 0.013689 0.000499 -0.040274
8.81509 4.49145 11.52734 -0.013769 -0.009330 -0.017801
10.92500 15.04637 10.10430 -0.124767 -0.115645 -0.082320
12.35748 4.45535 10.29202 -0.032559 -0.009368 0.036044
10.23387 15.04752 11.39964 -0.010896 -0.059316 -0.024735
16.58933 9.51656 5.78067 -0.055853 -0.092329 0.014987
14.49854 9.72854 15.89517 -0.008430 -0.003452 0.007299
13.08043 9.71470 15.92301 0.001718 -0.017218 -0.004712
15.17093 9.52120 5.79554 0.059571 -0.084933 0.018809
13.05170 10.74685 5.95535 -0.036222 0.103780 0.041627
15.20143 8.50159 15.76235 0.083682 -0.030252 0.016652
16.62277 10.96255 15.67891 -0.018409 -0.042265 -0.016482
14.47076 8.28865 5.93724 0.055678 0.055661 0.007737
16.62132 8.50838 15.74888 0.003894 -0.036615 0.002655
14.46555 10.75203 5.95257 -0.007849 -0.105292 0.000128
13.05293 8.29072 5.93934 0.042909 -0.009524 -0.003662
15.20387 10.95725 15.70334 0.100465 -0.038346 -0.027634
16.58458 11.91211 6.35504 0.081227 -0.007393 0.050175
14.49279 7.33102 15.36283 -0.021195 -0.024112 -0.002716
13.08708 12.08136 15.29924 0.035644 0.128474 -0.051327
15.18063 7.12457 6.36008 -0.006642 0.139236 -0.066580
13.07203 7.32472 15.37185 0.024261 -0.040613 -0.012267
15.16691 11.91867 6.37176 0.028344 0.017895 0.056029
16.59826 7.12443 6.35627 0.011165 0.098822 -0.045179
14.50326 12.10626 15.26254 0.041769 -0.027689 -0.026709
13.05095 12.97504 7.01028 -0.010339 0.003676 0.070461
15.19748 6.29103 14.68905 -0.082629 0.040190 0.039556
16.61680 13.13612 14.52266 -0.011747 0.042192 0.046843
14.47789 6.10298 7.05683 -0.036701 0.001432 -0.016441
16.61512 6.29271 14.68657 0.017691 0.049480 0.053592
14.46957 12.97530 7.02496 -0.066599 -0.009060 -0.001264
13.05938 6.10310 7.05498 -0.051058 0.014249 -0.001933
15.20531 13.13571 14.54866 -0.077846 0.085687 -0.100773
16.59628 13.85516 7.88951 0.037665 0.019516 0.015478
14.48798 5.44007 13.79454 -0.021352 -0.003122 0.013513
13.07992 13.95939 13.69504 -0.038413 0.007808 0.060627
15.18725 5.28908 7.98370 -0.065906 -0.027743 0.017740
13.06877 5.43959 13.79413 -0.029747 0.009751 0.020238
15.17975 13.88547 7.87901 -0.075809 -0.004884 -0.004378
16.60547 5.29276 7.98510 -0.004102 -0.021503 -0.014080
14.50869 14.00272 13.65935 -0.030523 -0.151366 -0.122127
13.03758 14.68324 8.84155 0.062927 -0.002909 0.040198
15.19171 4.82670 12.72038 0.011408 -0.028481 -0.055987
16.60618 14.65338 12.56475 0.070687 -0.022315 0.006166
14.48144 4.72640 9.08500 -0.022522 -0.017756 0.026262
16.61078 4.82630 12.72223 -0.028933 -0.054158 -0.107404
14.47813 14.62971 8.87609 0.003662 -0.040033 -0.010791
13.06232 4.72490 9.08542 0.013191 0.012883 -0.061547
15.20103 14.65616 12.57892 -0.059936 -0.149154 0.032357
16.61614 15.00758 10.10239 -0.064898 -0.079701 -0.020419
14.48385 4.49167 11.52845 0.024228 0.001998 0.024681
13.05508 15.06978 11.41260 0.007017 -0.068159 -0.062657
15.18839 4.45611 10.29194 0.064353 -0.005928 0.000703
13.06432 4.49173 11.52750 0.028059 -0.002793 0.019611
15.17470 15.09702 10.08189 0.040674 0.110498 -0.028019
16.60874 4.45795 10.29074 -0.024253 -0.007435 0.132847
14.49684 15.09068 11.38468 -0.032996 -0.030760 0.100048
7.49881 17.79074 9.07291 -0.365555 0.135097 -0.028049
9.68161 18.26802 9.54530 0.133238 0.111392 -0.018398
8.29143 17.20167 11.27950 0.033601 -0.051989 -0.238937
4.29762 15.78938 15.28896 -0.248443 -0.050992 -0.212963
8.30084 16.88384 13.64088 0.092893 -0.188024 0.303383
6.19796 17.88749 13.01250 0.199342 0.491466 0.224408
3.42319 16.87301 9.84424 -0.278406 0.272432 -0.304733
5.10153 18.56197 9.13638 0.169064 -0.142519 0.150940
4.31934 18.73058 11.35806 0.026099 0.276452 -0.032263
5.64751 16.72500 10.87971 -0.085017 0.055408 0.135228
4.01220 16.82095 13.23163 0.393909 0.060781 -0.515105
10.57353 16.89293 12.32605 0.078534 0.253367 0.136130
11.88059 17.07309 9.93527 -0.015989 -0.296539 0.024775
2.15466 17.11803 11.93043 -0.255942 0.057851 -0.027380
8.23535 16.14552 7.42347 -0.207736 0.045553 -0.022547
5.64658 16.31182 8.10922 0.214781 0.099637 0.194092
10.48010 16.67007 7.83272 -0.076005 0.146261 0.087279
12.95845 16.49353 7.79295 0.049374 -0.076259 -0.054327
6.55802 16.14840 15.11260 -0.288363 -0.193971 -0.212541
13.05646 17.10517 12.04198 0.099352 -0.150127 0.047024
9.75427 15.61104 15.00410 0.114015 -0.041935 -0.312130
12.29145 16.00273 14.04376 -0.247356 -0.168756 0.178524
7.87315 14.80538 16.35468 0.273853 -0.022990 -0.332421
14.38110 17.17183 10.00775 -0.048935 0.019658 -0.301673
-----------------------------------------------------------------------------------
total drift: 0.064472 0.107291 0.090905
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2066.4430476645 eV
energy without entropy= -2066.5029714210 energy(sigma->0) = -2066.46302225
d Force = 0.1337335E+00[ 0.852E-01, 0.182E+00] d Energy = 0.1347634E+00-0.103E-02
d Force =-0.3650646E+01[-0.319E+01,-0.411E+01] d Ewald =-0.3646891E+01-0.376E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.134763 1 .order -0.133734 -0.182262 -0.085205
(g-gl).g = 0.524E+00 g.g = 0.548E+00 gl.gl = 0.457E+00
g(Force) = 0.548E+00 g(Stress)= 0.000E+00 ortho = 0.154E-02
gamma = 1.14585
trial = 0.33145
opt step = 0.59268 (harmonic = 0.62242) maximal distance =0.07068536
next E = -2066.477130 (d E = -0.16885)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.1354331E-01 (-0.2651137E+01)
number of electron 1023.9999575 magnetization
augmentation part 87.7766364 magnetization
free energy = -0.206645658354E+04 energy without entropy= -0.206652246720E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.8589894E-01 (-0.4298363E-01)
number of electron 1023.9999576 magnetization
augmentation part 87.8010306 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1842
0.1842
free energy = -0.206654248248E+04 energy without entropy= -0.206659239013E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.5435289E-01 (-0.1333270E-01)
number of electron 1023.9999576 magnetization
augmentation part 87.7938770 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3583
0.5763 0.1404
free energy = -0.206648812959E+04 energy without entropy= -0.206655512303E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.2174577E-02 (-0.5019187E-02)
number of electron 1023.9999575 magnetization
augmentation part 87.7854187 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5565
1.3517 0.1951 0.1228
free energy = -0.206649030417E+04 energy without entropy= -0.206655267272E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) : 0.6554371E-02 (-0.4294741E-02)
number of electron 1023.9999576 magnetization
augmentation part 87.7672465 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5853
1.7068 0.3428 0.1739 0.1177
free energy = -0.206648374979E+04 energy without entropy= -0.206654778936E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) : 0.1799713E-02 (-0.3022523E-02)
number of electron 1023.9999576 magnetization
augmentation part 87.7803933 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6860
2.1995 0.7587 0.2078 0.1485 0.1155
free energy = -0.206648195008E+04 energy without entropy= -0.206654630226E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.1651448E-02 (-0.2570788E-02)
number of electron 1023.9999576 magnetization
augmentation part 87.8004772 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6501
2.3159 0.9232 0.2364 0.1753 0.1154 0.1347
free energy = -0.206648360153E+04 energy without entropy= -0.206654279518E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.4008578E-02 (-0.1849094E-02)
number of electron 1023.9999576 magnetization
augmentation part 87.7937343 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5919
2.3649 0.9303 0.2685 0.2014 0.1481 0.1099 0.1199
free energy = -0.206647959295E+04 energy without entropy= -0.206654343682E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.1336039E-02 (-0.3552451E-03)
number of electron 1023.9999576 magnetization
augmentation part 87.7899128 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5935
2.3697 0.7813 0.7813 0.2506 0.1888 0.1485 0.1174 0.1101
free energy = -0.206647825691E+04 energy without entropy= -0.206654108255E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.3806538E-04 (-0.5878151E-04)
number of electron 1023.9999576 magnetization
augmentation part 87.7789670 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6176
2.3974 1.0747 1.0747 0.2579 0.2075 0.1755 0.1445 0.1171 0.1088
free energy = -0.206647829498E+04 energy without entropy= -0.206654122160E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) : 0.1066885E-03 (-0.3710518E-04)
number of electron 1023.9999576 magnetization
augmentation part 87.7748370 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6108
2.4098 1.1822 1.1822 0.3454 0.2628 0.1927 0.1629 0.1439 0.1172 0.1088
free energy = -0.206647818829E+04 energy without entropy= -0.206654103975E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) : 0.1927336E-04 (-0.1398270E-04)
number of electron 1023.9999576 magnetization
augmentation part 87.7824334 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6159
2.4408 1.2705 1.2705 0.5956 0.2695 0.2156 0.1890 0.1088 0.1171 0.1429
0.1543
free energy = -0.206647816902E+04 energy without entropy= -0.206654125281E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.8026931E-05 (-0.6035455E-05)
number of electron 1023.9999576 magnetization
augmentation part 87.7824334 magnetization
free energy = -0.206647816099E+04 energy without entropy= -0.206654107391E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
1 -57.8427 2 -57.7986 3 -57.7913 4 -57.8279 5 -57.8364
6 -57.7881 7 -57.8285 8 -57.8407 9 -57.8090 10 -57.8478
11 -57.8352 12 -57.7841 13 -57.8628 14 -57.8063 15 -57.7918
16 -57.8365 17 -57.8005 18 -57.8281 19 -57.8406 20 -57.8071
21 -57.8470 22 -57.8163 23 -57.9776 24 -57.8228 25 -57.8256
26 -57.8349 27 -57.8189 28 -57.8590 29 -57.9550 30 -57.8065
31 -57.8476 32 -57.8210 33 -57.8044 34 -57.8489 35 -57.8308
36 -57.8534 37 -57.9678 38 -57.8270 39 -58.3387 40 -57.8308
41 -57.8284 42 -58.0087 43 -57.8314 44 -58.3074 45 -58.5083
46 -57.8287 47 -58.0980 48 -57.8145 49 -57.8250 50 -58.1979
51 -57.8163 52 -58.2599 53 -57.8446 54 -57.8464 55 -57.8354
56 -57.8273 57 -57.8524 58 -57.8242 59 -57.9586 60 -57.8507
61 -57.8457 62 -57.8679 63 -57.8363 64 -57.9349 65 -57.9353
66 -57.8341 67 -57.8385 68 -57.8378 69 -57.8321 70 -57.8865
71 -57.8425 72 -57.9438 73 -57.8510 74 -57.8291 75 -58.3250
76 -57.8263 77 -57.8384 78 -57.9487 79 -57.8166 80 -58.3122
81 -58.2614 82 -57.8268 83 -58.1613 84 -57.8310 85 -57.8149
86 -58.2306 87 -57.8407 88 -58.2843 89 -58.2792 90 -57.8408
91 -58.3568 92 -57.8334 93 -57.8417 94 -58.3614 95 -57.8283
96 -58.0351 97 -58.2656 98 -57.8334 99 -58.6290 100 -57.8206
101 -57.8264 102 -58.3230 103 -57.8289 104 -58.3693 105 -57.8240
106 -57.9024 107 -57.8698 108 -57.8293 109 -57.8611 110 -57.8670
111 -57.8883 112 -57.8507 113 -57.8570 114 -57.8634 115 -57.8431
116 -57.9150 117 -57.8858 118 -57.8688 119 -57.9948 120 -57.8418
121 -57.8583 122 -57.8850 123 -57.8421 124 -57.9426 125 -57.9122
126 -57.8445 127 -57.9552 128 -57.8337 129 -57.8484 130 -57.8858
131 -57.8257 132 -58.0241 133 -58.2045 134 -57.8328 135 -58.5523
136 -57.8415 137 -57.8325 138 -58.1134 139 -57.8445 140 -58.4797
141 -58.3186 142 -57.8384 143 -58.4830 144 -57.8412 145 -57.8392
146 -58.3835 147 -57.8384 148 -58.8465 149 -58.5008 150 -57.8379
151 -58.4489 152 -57.8280 153 -57.8349 154 -58.5380 155 -57.8286
156 -58.4567 157 -57.8308 158 -57.8267 159 -57.8482 160 -57.8293
161 -57.8516 162 -57.8165 163 -57.7861 164 -57.8452 165 -57.7854
166 -57.8679 167 -57.8389 168 -57.8220 169 -57.8617 170 -57.8420
171 -57.8656 172 -57.8361 173 -57.8506 174 -57.8725 175 -57.8397
176 -57.7992 177 -57.9119 178 -57.8210 179 -57.8166 180 -57.8264
181 -57.8151 182 -57.9179 183 -57.8292 184 -57.8467 185 -57.9259
186 -57.8215 187 -58.2425 188 -57.8354 189 -57.8267 190 -57.9794
191 -57.8363 192 -58.0008 193 -58.3120 194 -57.8246 195 -57.9177
196 -57.8402 197 -57.8282 198 -58.3648 199 -57.8384 200 -58.0258
201 -58.0257 202 -57.8336 203 -58.4681 204 -57.8192 205 -57.8292
206 -58.3026 207 -57.8217 208 -58.5327 209 -70.7782 210 -70.4902
211 -70.7231 212 -70.3278 213 -70.9135 214 -70.3287 215 -70.6141
216 -70.7101 217 -70.4528 218 -71.1829 219 -71.1435 220 -70.3969
221 -70.9535 222 -70.3407 223 -70.4888 224 -70.3127 225 -70.7336
226 -70.1043 227 -71.0226 228 -70.6510 229 -70.5690 230 -70.1874
231 -70.4153 232 -70.0958
E-fermi : -2.2739 XC(G=0): -2.7051 alpha+bet : -2.4308
Fermi energy: -2.2739301139
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1980 2.00000
2 -21.9456 2.00000
3 -21.9427 2.00000
4 -21.8575 2.00000
5 -21.7141 2.00000
6 -21.6327 2.00000
7 -21.6204 2.00000
8 -21.5736 2.00000
9 -21.5556 2.00000
10 -21.5467 2.00000
11 -21.5216 2.00000
12 -21.2708 2.00000
13 -21.2651 2.00000
14 -21.2495 2.00000
15 -21.2296 2.00000
16 -21.0989 2.00000
17 -21.0884 2.00000
18 -20.7642 2.00000
19 -20.7413 2.00000
20 -20.7241 2.00000
21 -20.7033 2.00000
22 -20.6715 2.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 515.47584 515.47584 515.47584
Ewald 291386.43738-88163.16114 58467.53178 -636.30835 1637.01859 -682.13813
Hartree290532.75767-70307.66325 78028.82376 -540.23570 1522.89404 -616.93929
E(xc) -4000.25255 -4045.49821 -4058.45227 -0.39590 1.78756 -0.87821
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augment 1001.06481 1036.64010 1021.75674 4.59418 4.70876 2.60765
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total 65.3253672 -23.0428862 -28.4527525 0.0143124 -2.4060763 1.9291686
in kB 9.3282373 -3.2904447 -4.0629550 0.0020438 -0.3435794 0.2754786
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 11220.00
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.170E+01 -.122E+03 -.974E+01 -.153E-11 0.123E-10 -.995E-12 0.202E+01 0.123E+03 0.101E+02 -.239E+00 -.102E+01 -.256E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84368 9.50807 5.72496 -0.038379 0.098634 0.028324
1.74692 9.74913 15.83561 -0.232493 -0.049013 -0.007433
0.32689 9.73972 15.85310 0.097940 -0.005430 -0.027607
2.41911 9.50987 5.73747 0.113549 0.085122 0.009854
0.28703 10.74750 5.91887 0.121731 0.089277 0.031597
2.44778 8.51789 15.73082 0.172241 -0.076279 -0.054064
3.85907 10.97684 15.66538 -0.053634 0.090271 0.089185
1.72100 8.28279 5.90410 -0.124562 -0.002871 -0.000768
3.86861 8.52175 15.72155 -0.168224 -0.020730 -0.032201
1.70704 10.73921 5.88901 0.021492 0.013588 0.044395
0.29988 8.28659 5.91648 -0.066611 0.011141 0.024502
2.44128 10.97568 15.65596 0.103504 -0.131087 0.090167
3.83379 11.90031 6.29123 -0.016407 -0.135756 -0.070432
1.74398 7.34249 15.34248 -0.203127 0.055920 0.041876
0.32040 12.11189 15.21523 0.031870 0.008271 0.009553
2.43021 7.12678 6.34304 0.051120 0.011624 0.002741
0.32176 7.33934 15.34736 0.210197 -0.124546 -0.037190
2.41187 11.90075 6.30822 0.012425 0.026227 0.055795
3.85141 7.12957 6.34060 -0.093394 -0.042295 0.016269
1.73522 12.13122 15.22346 -0.116997 -0.078250 0.013454
0.29003 12.95362 7.02266 0.026720 0.030053 0.061511
2.44351 6.29623 14.68170 0.112066 -0.051700 -0.015635
3.84516 13.23194 14.69067 0.056311 0.175423 -0.122372
1.72794 6.10967 7.05374 -0.049319 0.055726 -0.050422
3.86332 6.29559 14.68184 0.014797 0.002636 -0.004115
1.70780 12.93177 7.00484 0.003051 -0.151666 -0.141177
0.30760 6.10673 7.05538 0.116122 0.039113 -0.058977
2.42983 13.19383 14.58915 0.120988 0.042175 -0.059577
3.82906 13.77661 7.85241 -0.001015 -0.039783 0.084080
1.73785 5.43722 13.79295 -0.114880 0.032761 0.050329
0.31612 14.00347 13.63109 0.069207 0.101133 -0.068467
2.43539 5.29914 7.98466 0.042816 -0.015232 -0.001016
0.31589 5.43784 13.79455 0.255802 -0.073955 -0.072884
2.42016 13.77748 7.88503 -0.001108 0.081157 0.031052
3.85427 5.30153 7.98544 0.014309 0.041356 -0.065791
1.72660 14.05094 13.67098 -0.153999 -0.189573 0.208673
0.30938 14.53360 8.93213 0.039442 0.017962 0.063077
2.44199 4.82331 12.71969 -0.018597 -0.013164 -0.014320
3.87959 14.77931 12.67809 0.123948 -0.087703 0.128541
1.73222 4.73489 9.08707 -0.029304 0.024763 -0.126786
3.85901 4.82350 12.72033 0.165049 -0.077803 -0.194272
1.72144 14.45512 8.93440 -0.092560 0.108168 0.046705
0.31404 4.73305 9.08257 -0.011144 -0.106836 0.270577
2.42416 14.74301 12.63744 0.116385 -0.123990 -0.125313
3.85805 14.78276 10.12952 -0.055202 0.158067 0.015846
1.73466 4.49042 11.52952 0.042805 -0.017258 -0.156696
0.30558 15.03103 11.36554 0.014340 0.054095 -0.101119
2.44097 4.45987 10.28832 -0.114255 -0.027072 0.278656
0.31502 4.49077 11.52881 0.054905 -0.004487 0.012841
2.43470 14.87731 10.10161 0.093464 -0.086930 0.006063
3.85808 4.46061 10.29099 0.014593 -0.015090 -0.007733
1.74274 15.06169 11.38394 -0.060266 0.022967 0.132296
8.10408 9.52530 5.76144 -0.005726 -0.031977 0.047368
5.98901 9.74973 15.83670 -0.054378 0.004685 0.052703
4.56735 9.75422 15.82088 0.077212 -0.162069 0.084249
6.68121 9.51708 5.73721 0.037594 0.103460 0.035606
4.54863 10.74090 5.85319 0.037497 0.086439 0.079906
6.69295 8.51430 15.72675 -0.020894 0.031998 0.022831
8.11798 10.96275 15.73795 0.037371 0.196212 0.008523
5.97563 8.28910 5.89645 0.055201 -0.014233 0.009443
8.11157 8.50578 15.74683 -0.001538 -0.070955 -0.003963
5.97373 10.75068 5.85547 -0.077155 0.001254 0.052543
4.55488 8.28288 5.89060 -0.020989 0.081692 -0.030157
6.68900 10.97894 15.72802 0.087895 -0.068913 -0.033673
8.10518 11.94365 6.30033 -0.028371 -0.163095 -0.040991
5.98683 7.34235 15.33716 0.122657 -0.021095 -0.044929
4.55452 12.16098 15.31195 0.139650 -0.036662 0.023012
6.68321 7.13295 6.34674 0.022098 0.045812 -0.017122
4.57082 7.34350 15.33752 -0.055948 -0.023445 -0.055377
6.67563 11.92745 6.26774 -0.008529 -0.053889 0.009697
8.10209 7.13241 6.35130 -0.014118 0.103444 -0.041057
5.97950 12.16501 15.36771 0.027690 0.048490 -0.096876
4.53755 12.93194 6.96273 0.004182 -0.030474 -0.070328
6.69470 6.29048 14.68205 -0.124753 0.117199 0.080702
8.13427 13.28528 14.82505 0.002326 0.018148 -0.007570
5.97886 6.11633 7.05319 -0.108832 0.015694 -0.009114
8.11100 6.29229 14.68685 0.067379 -0.130443 -0.102055
5.96341 12.95874 6.92680 -0.077190 -0.024486 -0.054702
4.55723 6.11599 7.05108 0.099497 -0.037858 0.042528
6.69757 13.26060 14.80790 0.170868 0.083234 0.285628
8.09705 13.94691 7.75904 -0.120381 0.002065 0.024819
5.98546 5.43647 13.79247 0.128112 -0.081344 -0.104868
4.55879 14.23381 13.90680 -0.091245 -0.054323 0.037922
6.68428 5.30150 7.98446 0.029027 0.001073 -0.007954
4.56888 5.43607 13.79038 -0.097063 0.050018 0.090550
6.66857 13.85539 7.77880 -0.062737 0.139268 0.075110
8.10362 5.29855 7.98372 -0.022502 -0.020364 0.023142
6.03405 14.19070 13.89510 -0.173863 0.188219 0.035897
4.54371 14.45590 8.89349 0.188844 -0.082431 -0.019662
6.69279 4.82237 12.71664 -0.063452 0.036662 0.108134
8.10281 14.69709 12.68218 0.036206 0.155456 -0.321129
5.97984 4.73758 9.08674 -0.009519 0.007182 -0.038617
8.11114 4.82477 12.71932 -0.046074 -0.047795 -0.074645
5.98179 14.39517 8.92732 -0.036179 0.121322 0.067471
4.56127 4.73823 9.08663 0.066643 0.011803 -0.076166
6.71286 14.43676 12.64738 -0.088263 0.114201 0.084858
8.09128 14.74648 10.14395 0.017459 -0.111391 0.057707
5.98429 4.49070 11.52671 0.035336 -0.017420 0.000531
4.59174 14.80593 11.39637 0.195917 -0.128328 0.004507
6.68728 4.46038 10.29094 0.099418 -0.008927 -0.029698
4.56763 4.48951 11.52406 -0.194812 0.037610 0.230543
6.69883 14.57755 10.16905 0.058602 -0.120881 -0.073024
8.10748 4.45870 10.29133 -0.070120 -0.006114 0.051080
6.00704 14.60308 11.42508 -0.093977 -0.084197 0.039344
12.34832 9.51974 5.80388 0.030351 0.037528 0.000581
10.24018 9.71860 15.92140 0.059201 -0.084661 -0.030183
8.82170 9.72798 15.88706 -0.122799 0.094223 0.021335
10.93231 9.52434 5.79795 -0.056632 0.071942 0.006801
8.80859 10.75951 5.91301 0.008226 0.006426 0.022808
10.94507 8.48636 15.79804 -0.001351 -0.104135 -0.038008
12.37825 10.93729 15.76389 -0.036469 -0.059539 -0.042410
10.22778 8.29559 5.93056 0.009346 -0.040475 0.020513
12.36559 8.48471 15.79847 0.112620 0.101353 0.021566
10.22624 10.75693 5.94047 -0.004562 0.052163 0.056814
8.80938 8.29467 5.91967 -0.087929 0.098640 0.019785
10.95959 10.93359 15.76164 -0.065579 0.080425 -0.053610
12.34728 11.91675 6.37276 0.002459 0.070158 0.073476
10.23623 7.32444 15.37012 0.103243 -0.002525 -0.003076
8.84037 12.12663 15.37197 -0.094483 0.042124 -0.007587
10.93342 7.13089 6.35715 -0.066390 0.009851 0.014183
8.81742 7.33110 15.35512 -0.005627 0.055341 0.037766
10.92676 11.92653 6.37075 0.077708 -0.105369 0.006212
12.34924 7.12767 6.35951 0.074173 -0.030783 0.025142
10.25534 12.08554 15.31324 -0.068694 0.026686 0.075388
8.80568 13.00482 6.93544 0.057673 -0.046766 0.018169
10.94478 6.28543 14.69445 -0.085410 0.109354 0.102656
12.37950 13.08260 14.60410 -0.185790 -0.011603 -0.057998
10.22735 6.10804 7.05407 0.007557 0.031747 -0.006175
12.36251 6.28710 14.69596 0.113960 0.008273 0.012633
10.22083 12.99388 7.00141 0.079296 -0.193933 -0.104432
8.80794 6.11364 7.05347 0.034249 -0.035328 0.030162
10.97255 13.08635 14.60946 0.104258 0.041633 -0.079270
12.33402 13.90707 7.82909 0.068728 -0.096164 -0.032425
10.23767 5.43931 13.79527 -0.078065 -0.078767 -0.095596
8.83905 14.08473 13.79344 0.245759 0.162352 0.277920
10.93502 5.28989 7.98140 -0.060373 -0.016465 0.031017
8.81707 5.43598 13.79105 0.074095 0.112485 0.170926
10.92119 13.91402 7.83562 0.084867 0.042133 -0.057357
12.35357 5.28584 7.98339 0.054166 0.063966 -0.084461
10.25684 13.99169 13.72933 0.178376 -0.125583 -0.004735
8.76211 14.66274 8.86691 0.042732 -0.170776 -0.135370
10.94096 4.82722 12.71849 0.081279 0.008546 0.028647
12.36398 14.49670 12.56730 0.203831 0.511291 0.351293
10.22981 4.72802 9.08555 -0.016852 0.012213 -0.029745
12.36181 4.82818 12.71985 -0.138870 -0.024939 -0.035445
10.23538 14.77925 8.81660 -0.158151 -0.068135 0.046910
8.81080 4.73173 9.08532 0.048759 0.021834 -0.059738
10.94300 14.59583 12.58696 -0.235753 -0.213900 0.008290
12.34844 15.03524 10.10809 -0.008035 -0.191564 -0.112552
10.23388 4.49163 11.52714 -0.015434 0.000942 0.074935
8.76553 15.05476 11.39085 0.146373 -0.278973 -0.043585
10.93742 4.45556 10.29210 0.069786 0.002060 -0.071954
8.81509 4.49082 11.52778 0.007243 -0.015864 -0.058933
10.92505 15.04250 10.10195 -0.022448 -0.056290 -0.006526
12.35790 4.45459 10.29173 -0.073929 -0.004488 0.042445
10.23533 15.04226 11.39706 -0.120011 0.013788 -0.049599
16.58783 9.51759 5.78063 0.016553 -0.119731 0.011408
14.49831 9.72696 15.89626 0.011510 0.080456 -0.004309
13.08081 9.71609 15.92476 -0.041292 -0.196117 -0.012741
15.17140 9.52260 5.79537 -0.024446 -0.127836 0.013551
13.05172 10.74809 5.95541 -0.088035 0.060989 0.039624
15.20144 8.50058 15.76294 0.085760 -0.048001 0.016263
16.62354 10.96102 15.67845 -0.147384 -0.026695 -0.018341
14.46964 8.29070 5.93647 0.134734 -0.029231 0.030964
16.62239 8.50685 15.74921 -0.130780 0.022407 0.023680
14.46511 10.75165 5.95279 0.008519 -0.037108 0.015553
13.05330 8.29078 5.93921 -0.024851 0.036341 -0.014904
15.20252 10.95776 15.70253 0.214653 -0.134168 -0.009179
16.58579 11.91337 6.35740 -0.038736 -0.111149 0.002747
14.49171 7.32988 15.36334 0.046879 0.016795 0.018271
13.08769 12.07909 15.29848 0.034660 0.245178 -0.111210
15.17993 7.12496 6.35947 0.019920 0.157368 -0.067767
13.07299 7.32406 15.37324 -0.101250 -0.063907 -0.026153
15.16610 11.91786 6.37379 0.094372 0.068024 0.077572
16.59876 7.12419 6.35600 -0.049138 0.163918 -0.073304
14.50426 12.10579 15.26012 -0.023364 -0.066130 0.016780
13.05126 12.97545 7.01288 -0.011136 -0.036886 0.043060
15.19616 6.29100 14.68970 0.038831 -0.029746 -0.017967
16.61860 13.13578 14.52226 -0.173566 0.004296 0.088713
14.47793 6.10238 7.05667 -0.057336 0.063205 -0.064462
16.61677 6.29107 14.68547 -0.170706 0.168454 0.156852
14.46971 12.97510 7.02886 -0.077386 -0.085542 -0.069608
13.05916 6.10386 7.05378 -0.070466 -0.045708 0.058990
15.20509 13.13520 14.54957 0.003663 0.160319 -0.180467
16.59619 13.85482 7.89196 0.068192 0.000352 -0.023802
14.48938 5.43867 13.79385 -0.168877 0.059587 0.100843
13.08149 13.95498 13.68930 -0.051665 0.078895 0.087158
15.18738 5.28942 7.98240 -0.084152 -0.089510 0.112090
13.06759 5.43861 13.79422 0.085378 0.032477 0.052744
15.17996 13.88410 7.88049 -0.056539 0.052809 0.061699
16.60547 5.29238 7.98490 -0.023309 0.008036 -0.061380
14.50996 14.00410 13.65808 -0.038763 -0.231176 -0.067063
13.03946 14.67939 8.84366 0.023608 0.056683 0.124938
15.19044 4.82625 12.72080 0.177522 -0.054588 -0.097867
16.60785 14.65631 12.56447 0.007450 -0.072224 0.106646
14.48125 4.72550 9.08596 -0.019450 0.031939 -0.111976
16.61193 4.82550 12.72168 -0.173239 -0.046550 -0.069889
14.47823 14.63054 8.87762 0.077943 -0.056706 -0.037842
13.06235 4.72462 9.08466 0.009058 -0.007027 -0.010692
15.20294 14.65768 12.58023 -0.136065 -0.104611 -0.085646
16.61642 15.01009 10.10314 0.002703 -0.086355 -0.004401
14.48526 4.49111 11.52918 -0.124188 -0.009392 -0.039977
13.05586 15.07396 11.41312 -0.018657 -0.102783 -0.118456
15.18705 4.45557 10.29049 0.192282 -0.020438 0.141641
13.06340 4.49106 11.52773 0.143746 -0.003860 0.007591
15.17776 15.09995 10.08256 -0.126451 0.134496 -0.030930
16.60957 4.45695 10.29337 -0.107116 0.023225 -0.128819
14.49557 15.09196 11.38424 0.128600 -0.050741 0.189031
7.50806 17.79019 9.08358 -0.498174 0.099651 -0.170010
9.69134 18.26056 9.56400 0.165194 0.169303 -0.125259
8.29683 17.20912 11.27747 -0.045183 -0.118201 -0.026029
4.28112 15.78508 15.28295 -0.214826 -0.006275 -0.259008
8.29314 16.87169 13.63154 0.070677 -0.133977 0.279475
6.19342 17.91864 13.01231 0.242685 0.358602 0.253672
3.41682 16.87879 9.85112 -0.269894 0.249045 -0.356514
5.10865 18.55860 9.13768 0.177755 -0.151952 0.124028
4.32541 18.75239 11.34766 0.003488 0.272668 0.031056
5.62934 16.72901 10.89803 0.028097 0.040181 0.077117
4.01325 16.82394 13.21383 0.500953 0.063811 -0.397046
10.58299 16.89150 12.32354 -0.038421 0.230808 0.120032
11.87673 17.06778 9.93053 0.035370 -0.217692 -0.053011
2.15932 17.11531 11.93565 -0.324363 0.081528 -0.087255
8.23951 16.14710 7.42136 -0.271274 0.066131 0.031765
5.64830 16.31530 8.11147 0.258198 0.093249 0.248033
10.47979 16.66729 7.82691 -0.033559 0.137203 0.116690
12.96215 16.48148 7.78561 0.009133 -0.046669 -0.049327
6.54384 16.13155 15.08413 -0.335380 -0.131028 -0.132996
13.06319 17.10920 12.02525 0.128935 -0.129165 0.184883
9.76164 15.61337 14.99716 0.064669 0.019849 -0.311370
12.30057 16.01177 14.03342 -0.225428 -0.223383 0.231940
7.86914 14.81438 16.34554 0.293584 -0.065613 -0.345174
14.38025 17.18007 10.00052 -0.054892 -0.021528 -0.366824
-----------------------------------------------------------------------------------
total drift: 0.075568 0.102879 0.086849
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2066.4781609887 eV
energy without entropy= -2066.5410739122 energy(sigma->0) = -2066.49913196
d Force = 0.3445225E-01[ 0.175E-02, 0.672E-01] d Energy = 0.3511332E-01-0.661E-03
d Force =-0.2247092E+01[-0.198E+01,-0.252E+01] d Ewald =-0.2245095E+01-0.200E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.8366230E-01 (-0.2991308E+01)
number of electron 1023.9999584 magnetization
augmentation part 87.7823919 magnetization
free energy = -0.206656183132E+04 energy without entropy= -0.206662987979E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.8529858E-01 (-0.4911191E-01)
number of electron 1023.9999584 magnetization
augmentation part 87.8040928 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2077
0.2077
free energy = -0.206664712990E+04 energy without entropy= -0.206670567560E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.4773482E-01 (-0.1459420E-01)
number of electron 1023.9999584 magnetization
augmentation part 87.7918325 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4165
0.6889 0.1441
free energy = -0.206659939508E+04 energy without entropy= -0.206666975993E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.4730683E-02 (-0.7020409E-02)
number of electron 1023.9999584 magnetization
augmentation part 87.7933787 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5879
1.4319 0.2060 0.1257
free energy = -0.206660412577E+04 energy without entropy= -0.206666627101E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) : 0.1006871E-01 (-0.6022228E-02)
number of electron 1023.9999584 magnetization
augmentation part 87.7808247 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6071
1.7826 0.3479 0.1771 0.1206
free energy = -0.206659405705E+04 energy without entropy= -0.206666550446E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) : 0.3668407E-02 (-0.3385082E-02)
number of electron 1023.9999584 magnetization
augmentation part 87.7871750 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7008
2.1788 0.8337 0.2208 0.1526 0.1182
free energy = -0.206659038865E+04 energy without entropy= -0.206665388827E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.4752084E-03 (-0.1405518E-02)
number of electron 1023.9999584 magnetization
augmentation part 87.7942213 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6595
2.3245 0.9287 0.2504 0.1918 0.1176 0.1441
free energy = -0.206659086386E+04 energy without entropy= -0.206665521051E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.3815381E-02 (-0.5377165E-03)
number of electron 1023.9999584 magnetization
augmentation part 87.7978519 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6039
2.3183 0.9254 0.3188 0.2287 0.1177 0.1730 0.1453
free energy = -0.206658704847E+04 energy without entropy= -0.206665328814E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.1483547E-03 (-0.2434939E-03)
number of electron 1023.9999584 magnetization
augmentation part 87.7920274 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6317
2.3799 0.9213 0.9213 0.2477 0.1926 0.1496 0.1172 0.1238
free energy = -0.206658690012E+04 energy without entropy= -0.206665362582E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.1905989E-04 (-0.1492905E-03)
number of electron 1023.9999584 magnetization
augmentation part 87.7826218 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6351
2.4109 1.1396 1.1396 0.2499 0.2188 0.1802 0.1449 0.1181 0.1138
free energy = -0.206658691918E+04 energy without entropy= -0.206665182267E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) : 0.1840827E-03 (-0.6272779E-04)
number of electron 1023.9999584 magnetization
augmentation part 87.7829102 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6194
2.4490 1.2025 1.2025 0.3432 0.2613 0.1965 0.1650 0.1451 0.1179 0.1115
free energy = -0.206658673510E+04 energy without entropy= -0.206665304762E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) : 0.3444376E-04 (-0.1514881E-04)
number of electron 1023.9999584 magnetization
augmentation part 87.7885362 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6355
2.4832 1.2779 1.2779 0.7418 0.2660 0.2264 0.1907 0.1550 0.1436 0.1179
0.1107
free energy = -0.206658670065E+04 energy without entropy= -0.206665268358E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.2578912E-05 (-0.6411962E-05)
number of electron 1023.9999584 magnetization
augmentation part 87.7885362 magnetization
free energy = -0.206658670323E+04 energy without entropy= -0.206665265136E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
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E-fermi : -2.2737 XC(G=0): -2.7059 alpha+bet : -2.4308
Fermi energy: -2.2737142357
k-point 1 : 0.0000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 515.47584 515.47584 515.47584
Ewald 291410.05994-88056.67764 58337.53249 -641.87731 1634.43001 -690.01997
Hartree290548.76357-70206.72928 77913.89545 -543.16179 1510.54038 -619.84026
E(xc) -4000.17031 -4045.49839 -4058.49799 -0.38618 1.79554 -0.88596
Local ************145688.10261************ 1175.41239 -3128.57079 1314.64869
n-local -522.61039 -577.46584 -516.39372 -2.18477 -16.90775 -2.46858
augment 1000.91139 1036.79053 1021.99698 4.58852 4.41601 2.79918
Kinetic 14850.26800 15622.45225 15728.00318 7.10027 -7.20724 -2.76380
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 65.4188993 -23.5499129 -28.3956066 -0.5088711 -1.5038350 1.4693023
in kB 9.3415934 -3.3628464 -4.0547947 -0.0726650 -0.2147425 0.2098113
external PRESSURE = 0.6413174 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 11220.00
direct lattice vectors reciprocal lattice vectors
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0.000000000 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.778E+00 0.472E+03 0.387E+02 -.736E+00 -.472E+03 -.387E+02 -.630E-01 0.233E+00 0.291E-01 0.628E-03 0.162E-02 -.135E-03
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-----------------------------------------------------------------------------------------------
-.195E+01 -.122E+03 -.103E+02 -.347E-11 0.705E-11 -.853E-12 0.205E+01 0.123E+03 0.106E+02 -.329E-01 -.129E+01 -.273E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84344 9.51056 5.72535 0.002404 0.049392 0.035536
1.74419 9.74727 15.83484 -0.038225 -0.092004 -0.000371
0.32708 9.73836 15.85297 -0.037994 -0.006304 -0.034210
2.41964 9.51145 5.73759 0.040037 0.026765 0.020847
0.28792 10.74885 5.91976 0.052378 -0.015753 0.018792
2.45007 8.51644 15.73013 -0.084250 -0.036382 -0.041270
3.85775 10.97653 15.66903 0.053993 0.022669 0.079437
1.71883 8.28266 5.90398 0.016536 0.096578 -0.017628
3.86640 8.52127 15.72017 0.001224 -0.097524 -0.033820
1.70732 10.74066 5.89047 0.038545 0.003468 0.038273
0.29852 8.28833 5.91634 -0.022900 -0.042704 0.022185
2.44089 10.97188 15.65689 0.012562 -0.015332 0.063308
3.83364 11.89902 6.29229 0.007626 -0.008011 -0.028854
1.74179 7.34217 15.34304 0.058140 -0.017133 -0.003395
0.32050 12.11014 15.21440 -0.102957 0.022129 0.005909
2.43080 7.12790 6.34244 -0.040011 -0.003025 0.006797
0.32413 7.33783 15.34722 -0.022809 -0.033372 0.011656
2.41286 11.90209 6.31079 -0.029098 -0.103235 -0.027854
3.85010 7.12876 6.34093 0.023106 0.056076 -0.029022
1.73228 12.12826 15.22319 0.100320 -0.052251 0.011817
0.29140 12.95311 7.02538 -0.056728 -0.016756 0.008112
2.44476 6.29538 14.68203 -0.000812 -0.008917 0.010535
3.84638 13.23441 14.69054 -0.021035 -0.048057 0.044347
1.72771 6.11077 7.05219 0.008318 0.004564 -0.004123
3.86403 6.29486 14.68208 -0.016202 0.001686 -0.004904
1.70728 12.92932 7.00357 0.064700 0.044929 0.021840
0.30899 6.10756 7.05367 -0.012395 0.038385 -0.036456
2.43046 13.19204 14.58843 0.029351 -0.064054 0.032913
3.82769 13.77611 7.85300 0.062550 -0.037258 0.092514
1.73697 5.43695 13.79355 0.028119 -0.011962 -0.012473
0.31584 14.00519 13.63084 -0.024817 -0.023443 0.069770
2.43625 5.29888 7.98380 -0.021041 0.011867 -0.018358
0.31873 5.43591 13.79335 -0.034724 0.034525 0.037142
2.41875 13.77907 7.88501 0.017432 0.047128 0.016538
3.85485 5.30198 7.98415 0.019080 0.011304 -0.031834
1.72311 14.04611 13.67443 0.075568 -0.046278 0.018232
0.31054 14.53534 8.93383 -0.048104 0.004345 0.030272
2.44226 4.82243 12.71900 -0.025067 -0.002824 0.004072
3.88012 14.77200 12.68026 0.057850 -0.069336 0.038177
1.73214 4.73454 9.08566 -0.014047 -0.011113 0.011192
3.86039 4.82238 12.71882 0.006629 -0.016656 -0.006916
1.72079 14.45836 8.93600 -0.025376 0.035091 -0.045279
0.31385 4.73117 9.08581 -0.025206 0.000771 -0.012054
2.42573 14.73584 12.63741 0.005723 -0.122757 -0.053563
3.85561 14.78080 10.13121 0.074598 0.192231 -0.016041
1.73438 4.48971 11.52835 0.027540 -0.001188 0.003991
0.30522 15.03341 11.36526 0.015119 0.019055 -0.022740
2.43924 4.45883 10.29177 0.033598 -0.003088 -0.015233
0.31558 4.49018 11.52851 -0.031218 -0.012211 -0.001858
2.43502 14.87510 10.10235 0.041972 -0.025889 0.079274
3.85842 4.45966 10.29063 -0.046619 -0.004300 0.048520
1.74237 15.06258 11.38580 0.008927 -0.004576 0.107774
8.10420 9.52710 5.76325 -0.037277 0.001035 0.028607
5.98820 9.75031 15.83852 0.007940 -0.049057 0.043939
4.56755 9.75125 15.82143 0.000436 0.010237 0.088935
6.68200 9.51982 5.73798 -0.023955 0.012332 0.043278
4.54913 10.74413 5.85582 -0.004769 -0.074141 0.021849
6.69323 8.51516 15.72707 -0.034188 -0.025274 0.015492
8.11878 10.96523 15.74066 -0.014792 0.062461 0.018529
5.97642 8.28939 5.89641 0.013867 0.068947 -0.004257
8.11143 8.50428 15.74740 -0.019395 0.012694 0.011436
5.97277 10.75217 5.85751 -0.016009 0.006636 0.049745
4.55443 8.28388 5.89012 -0.019799 0.058309 -0.004828
6.68916 10.97919 15.73131 0.070308 -0.029006 -0.054010
8.10400 11.94226 6.30159 0.026274 -0.033094 0.020846
5.98814 7.34173 15.33617 0.004945 0.064367 0.001976
4.55658 12.16107 15.31807 -0.013155 0.043166 -0.059389
6.68313 7.13392 6.34633 0.019412 0.027834 -0.010970
4.57036 7.34262 15.33654 -0.002759 0.013510 -0.036649
6.67544 11.92759 6.27009 -0.030390 -0.047245 0.006505
8.10180 7.13405 6.35049 0.009023 0.059689 -0.002709
5.97910 12.16538 15.37025 0.105705 0.007490 -0.039844
4.53800 12.93123 6.96181 -0.074286 0.016887 -0.010829
6.69303 6.29093 14.68312 0.041904 0.009762 -0.008607
8.13530 13.28653 14.82581 0.036095 -0.006183 0.028824
5.97765 6.11683 7.05246 0.007504 0.006566 -0.000597
8.11239 6.29025 14.68635 -0.051223 -0.004764 0.005146
5.96213 12.95845 6.92801 -0.021136 0.054698 0.002395
4.55858 6.11575 7.05111 -0.002860 -0.005692 0.004700
6.69919 13.26251 14.81518 0.081611 0.222247 0.190025
8.09540 13.94821 7.76085 -0.065997 -0.069637 -0.044947
5.98662 5.43467 13.79178 -0.029732 0.011766 0.030314
4.55473 14.23102 13.90796 0.011360 0.027793 -0.029531
6.68480 5.30166 7.98334 -0.025418 -0.015050 0.034277
4.56810 5.43552 13.79142 0.018995 -0.006663 0.020659
6.66592 13.85850 7.78168 -0.002787 0.073117 -0.032322
8.10365 5.29788 7.98398 0.006622 0.020092 -0.033644
6.03087 14.20384 13.90448 0.047489 0.062334 -0.019697
4.54535 14.45195 8.89640 -0.001888 -0.038608 -0.004464
6.69180 4.82203 12.71812 0.043987 -0.022777 -0.017287
8.10540 14.69264 12.67515 -0.073059 0.111108 -0.077967
5.98006 4.73705 9.08648 0.037029 0.028249 -0.083522
8.11067 4.82333 12.71836 0.000796 0.010342 0.038761
5.98064 14.39809 8.93058 0.009821 0.041530 -0.007705
4.56221 4.73829 9.08449 0.012916 -0.019813 0.033374
6.71161 14.43455 12.64706 -0.022048 0.137066 0.068774
8.09005 14.74307 10.14410 0.074311 -0.107714 -0.022802
5.98531 4.48986 11.52696 -0.065269 -0.007180 0.023487
4.59212 14.80059 11.39893 0.075852 -0.074502 -0.075656
6.68902 4.45956 10.29064 -0.017866 -0.007858 0.006950
4.56536 4.48941 11.52749 0.026457 -0.008939 -0.047653
6.69937 14.57426 10.16903 0.020951 -0.101730 0.004004
8.10684 4.45799 10.29193 0.030895 0.002526 -0.049641
6.00502 14.59922 11.42371 0.047985 -0.098729 0.135953
12.34830 9.52059 5.80367 -0.034486 0.069260 0.006202
10.24186 9.71721 15.92124 -0.065189 -0.024807 -0.037139
8.82030 9.72809 15.88838 0.012313 0.085297 0.018640
10.93113 9.52642 5.79829 -0.023484 0.010057 0.015027
8.80784 10.76108 5.91523 0.031713 -0.029832 0.004482
10.94646 8.48463 15.79905 -0.017544 -0.031595 -0.022194
12.37807 10.93534 15.76284 0.016755 0.085595 -0.089039
10.22758 8.29566 5.93133 -0.021727 0.055755 0.001943
12.36629 8.48510 15.80055 0.077331 -0.049542 -0.008645
10.22495 10.75923 5.94247 0.039940 -0.024319 0.030913
8.80815 8.29781 5.92008 -0.026040 -0.015530 0.045659
10.95938 10.93461 15.75952 -0.039087 -0.025382 -0.018250
12.34694 11.91910 6.37503 0.022123 -0.018819 0.034081
10.23736 7.32362 15.37120 0.020502 0.001528 0.006638
8.84049 12.12687 15.37333 -0.063624 0.104003 -0.032173
10.93268 7.13166 6.35734 -0.001474 0.012359 0.005233
8.81710 7.33039 15.35587 0.044240 0.018589 0.017630
10.92730 11.92632 6.37259 0.081850 -0.127079 -0.021942
12.34974 7.12757 6.35981 0.003997 0.036727 -0.011160
10.25461 12.08610 15.31364 -0.024757 0.087989 0.031990
8.80712 13.00416 6.93704 -0.041599 -0.038909 0.022811
10.94351 6.28564 14.69634 0.012062 0.010815 0.014289
12.37886 13.08317 14.60169 -0.140764 0.000350 -0.075952
10.22764 6.10871 7.05348 -0.032904 -0.003418 0.020726
12.36393 6.28642 14.69709 -0.025887 0.003541 0.009064
10.22298 12.99065 7.00203 -0.016024 -0.053815 -0.032401
8.80838 6.11322 7.05333 0.000424 0.020437 -0.005489
10.97271 13.08896 14.60864 0.113095 -0.079588 0.019979
12.33602 13.90462 7.83082 0.035043 0.025503 0.062938
10.23682 5.43756 13.79472 0.009181 0.016082 0.030514
8.84368 14.08911 13.79871 0.043947 0.148241 0.053682
10.93433 5.28974 7.98096 -0.003682 -0.007265 0.024792
8.81823 5.43640 13.79348 -0.003639 -0.036375 -0.030103
10.92347 13.91229 7.83535 0.009514 0.069451 -0.023840
12.35425 5.28638 7.98201 -0.033421 0.004328 -0.000946
10.25926 13.99224 13.73036 0.149417 -0.147977 -0.078597
8.76238 14.66036 8.86728 -0.029486 -0.130977 -0.128061
10.94197 4.82681 12.71933 -0.013940 -0.018421 -0.032476
12.36699 14.50755 12.57177 -0.040185 0.401881 0.208875
10.22962 4.72766 9.08524 0.013777 0.024622 -0.067252
12.36041 4.82745 12.71979 0.013737 -0.009117 -0.009974
10.23353 14.77779 8.81683 -0.051164 -0.113244 -0.051298
8.81165 4.73172 9.08416 -0.021187 -0.010174 0.030962
10.93992 14.59177 12.58518 -0.008559 -0.121246 -0.055150
12.35039 15.03833 10.10655 -0.084475 -0.334708 -0.050495
10.23380 4.49103 11.52799 0.038330 0.000038 0.004145
8.76650 15.05191 11.38681 0.124961 -0.283427 -0.004651
10.93821 4.45502 10.29088 -0.002572 -0.003786 0.038842
8.81523 4.48997 11.52709 -0.010302 -0.002969 0.006024
10.92468 15.03798 10.09972 0.040901 -0.002090 0.042568
12.35691 4.45382 10.29227 0.034388 0.006888 -0.012038
10.23441 15.03779 11.39384 -0.051371 0.051491 0.014769
16.58678 9.51629 5.78080 0.076810 0.058125 0.005574
14.49831 9.72703 15.89715 0.060353 -0.015484 -0.012061
13.08038 9.71371 15.92611 0.014788 -0.049342 -0.026088
15.17137 9.52148 5.79547 -0.018062 -0.028271 0.004409
13.05011 10.75033 5.95619 0.010603 0.007510 0.029853
15.20303 8.49878 15.76377 -0.049690 0.025141 0.032696
16.62150 10.95914 15.67770 0.054245 -0.025781 -0.023525
14.47113 8.29200 5.93635 -0.014082 -0.049830 0.015150
16.62093 8.50590 15.74994 0.026121 -0.018069 0.010107
14.46488 10.75062 5.95329 0.001760 0.069732 0.049200
13.05316 8.29151 5.93882 0.003472 0.021705 -0.001374
15.20527 10.95573 15.70163 -0.020286 -0.077432 -0.020086
16.58616 11.91245 6.35956 -0.023053 -0.047236 0.035447
14.49162 7.32916 15.36413 0.024237 -0.008366 0.010478
13.08887 12.08159 15.29574 -0.016648 0.025415 -0.021776
15.17967 7.12823 6.35766 0.027603 -0.003046 0.013757
13.07197 7.32229 15.37400 -0.013073 0.016659 0.017209
15.16711 11.91840 6.37705 0.016673 -0.058676 0.014673
16.59831 7.12701 6.35440 -0.039020 0.057697 -0.021398
14.50472 12.10415 15.25827 0.012782 0.020735 -0.020319
13.05133 12.97514 7.01601 0.019698 -0.088510 -0.013023
15.19569 6.29042 14.68994 0.003259 0.005954 0.010434
16.61700 13.13556 14.52353 -0.085701 0.070963 0.009647
14.47691 6.10301 7.05535 -0.020348 0.059208 -0.038867
16.61510 6.29273 14.68737 0.016868 -0.026307 -0.019408
14.46841 12.97333 7.03106 0.010369 -0.027604 -0.022201
13.05767 6.10369 7.05380 0.042388 -0.010936 0.011861
15.20496 13.13771 14.54705 0.003947 -0.044002 -0.035473
16.59737 13.85452 7.89372 0.019204 0.023917 -0.002414
14.48751 5.43852 13.79509 -0.003302 -0.010345 -0.008095
13.08194 13.95248 13.68576 -0.012844 0.098139 0.148471
15.18594 5.28806 7.98332 -0.024878 0.019746 -0.035399
13.06810 5.43834 13.79528 0.014764 -0.002103 0.008306
15.17909 13.88385 7.88296 0.048962 -0.008491 -0.002067
16.60503 5.29219 7.98359 0.031093 -0.026764 0.037016
14.51038 14.00106 13.65569 -0.108437 -0.159299 -0.105431
13.04158 14.67699 8.84787 0.009040 0.007706 0.000818
15.19258 4.82483 12.71936 -0.066695 0.001587 0.016049
16.60948 14.65759 12.56619 -0.098065 -0.027117 0.004653
14.48072 4.72529 9.08475 0.028302 -0.016575 0.029015
16.60975 4.82391 12.71990 0.060287 -0.011128 -0.002629
14.47977 14.63024 8.87829 0.030888 -0.015819 0.037503
13.06253 4.72424 9.08378 -0.032377 -0.008015 0.017295
15.20214 14.65711 12.57982 -0.015556 -0.116349 -0.046683
16.61673 15.01074 10.10373 -0.006314 -0.046349 0.007293
14.48423 4.49043 11.52909 0.030039 -0.006994 -0.038125
13.05622 15.07580 11.41140 0.056389 -0.101355 -0.061433
15.18940 4.45470 10.29182 -0.021216 -0.004677 0.027683
13.06523 4.49039 11.52809 -0.037357 0.004928 0.006414
15.17817 15.10508 10.08259 -0.124743 0.152309 0.011185
16.60834 4.45649 10.29334 0.000169 0.000767 -0.038687
14.49681 15.09217 11.38734 0.057781 -0.040199 0.065850
7.50713 17.79153 9.09001 -0.402453 0.078090 -0.192972
9.70313 18.25699 9.57846 0.088668 0.158865 -0.193936
8.30083 17.21363 11.27517 -0.096100 -0.118399 0.122555
4.26234 15.78110 15.27276 -0.203584 0.059350 -0.256878
8.28755 16.85831 13.62833 0.018036 -0.040566 0.138095
6.19383 17.95323 13.01684 0.242307 0.181685 0.223855
3.40611 16.88857 9.85069 -0.197829 0.193468 -0.252448
5.11833 18.55276 9.14115 0.141478 -0.071162 0.077913
4.33091 18.77700 11.33890 -0.001067 0.181312 0.087335
5.61356 16.73335 10.91590 0.034995 0.055288 0.005322
4.02347 16.82780 13.19051 0.445729 0.110461 -0.285908
10.59077 16.89449 12.32352 -0.122338 0.138348 0.065170
11.87393 17.05898 9.92530 0.077402 -0.094025 -0.066167
2.15750 17.11438 11.93871 -0.257240 0.058454 -0.138223
8.23822 16.14975 7.42006 -0.266063 0.067943 0.075620
5.65463 16.32015 8.11808 0.248101 0.057535 0.240849
10.47889 16.66733 7.82385 -0.027331 0.103993 0.121125
12.96564 16.46980 7.77812 -0.028645 -0.029061 -0.033559
6.52491 16.11400 15.05612 -0.306827 -0.040557 -0.038956
13.07162 17.11042 12.01365 0.144115 -0.123483 0.215483
9.76945 15.61583 14.98517 0.027863 0.093014 -0.224494
12.30458 16.01573 14.02844 -0.173280 -0.149873 0.297308
7.87098 14.82125 16.33094 0.247164 -0.096703 -0.289951
14.37847 17.18706 9.98724 -0.077961 -0.048270 -0.383543
-----------------------------------------------------------------------------------
total drift: 0.068848 0.106250 0.084642
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2066.5867032320 eV
energy without entropy= -2066.6526513629 energy(sigma->0) = -2066.60868594
d Force = 0.1077519E+00[ 0.611E-01, 0.154E+00] d Energy = 0.1085422E+00-0.790E-03
d Force =-0.1103593E+00[ 0.228E+00,-0.449E+00] d Ewald =-0.1072773E+00-0.308E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.108542 1 .order -0.107752 -0.154384 -0.061120
(g-gl).g = 0.335E+00 g.g = 0.398E+00 gl.gl = 0.548E+00
g(Force) = 0.398E+00 g(Stress)= 0.000E+00 ortho = 0.669E-02
gamma = 0.61090
trial = 0.38369
opt step = 0.61616 (harmonic = 0.63514) maximal distance =0.05555220
next E = -2066.605395 (d E = -0.12723)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.1021581E-01 (-0.1098700E+01)
number of electron 1023.9999586 magnetization
augmentation part 87.7946529 magnetization
free energy = -0.206659691647E+04 energy without entropy= -0.206666487666E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.3187775E-01 (-0.1798593E-01)
number of electron 1023.9999586 magnetization
augmentation part 87.7924289 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2058
0.2058
free energy = -0.206662879422E+04 energy without entropy= -0.206669035615E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.1813830E-01 (-0.5667723E-02)
number of electron 1023.9999586 magnetization
augmentation part 87.7917643 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4245
0.7071 0.1418
free energy = -0.206661065592E+04 energy without entropy= -0.206668069621E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.1934679E-02 (-0.2701316E-02)
number of electron 1023.9999586 magnetization
augmentation part 87.7981607 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5917
1.4474 0.2021 0.1255
free energy = -0.206661259060E+04 energy without entropy= -0.206667574685E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) : 0.3866172E-02 (-0.2325619E-02)
number of electron 1023.9999585 magnetization
augmentation part 87.7936116 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6124
1.8100 0.3460 0.1733 0.1201
free energy = -0.206660872443E+04 energy without entropy= -0.206667909411E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) : 0.1305793E-02 (-0.1273124E-02)
number of electron 1023.9999586 magnetization
augmentation part 87.7944200 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7014
2.1875 0.8346 0.2168 0.1507 0.1177
free energy = -0.206660741863E+04 energy without entropy= -0.206667265357E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.3136368E-03 (-0.5847748E-03)
number of electron 1023.9999585 magnetization
augmentation part 87.7900247 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6567
2.3360 0.9191 0.2431 0.1844 0.1169 0.1406
free energy = -0.206660773227E+04 energy without entropy= -0.206667411063E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.1427191E-02 (-0.3620828E-03)
number of electron 1023.9999586 magnetization
augmentation part 87.7935343 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5925
2.3283 0.9267 0.2776 0.2101 0.1170 0.1478 0.1402
free energy = -0.206660630508E+04 energy without entropy= -0.206667254923E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) : 0.2148860E-03 (-0.1287234E-03)
number of electron 1023.9999586 magnetization
augmentation part 87.7943190 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6274
2.3779 0.9131 0.9131 0.2456 0.1908 0.1481 0.1184 0.1123
free energy = -0.206660609019E+04 energy without entropy= -0.206667342520E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.3155276E-04 (-0.3639716E-04)
number of electron 1023.9999586 magnetization
augmentation part 87.7927475 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6401
2.4256 1.1599 1.1599 0.2478 0.2141 0.1794 0.1456 0.1179 0.1102
free energy = -0.206660612175E+04 energy without entropy= -0.206667229431E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) : 0.6885481E-04 (-0.1577758E-04)
number of electron 1023.9999586 magnetization
augmentation part 87.7929565 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6208
2.4514 1.2073 1.2073 0.3462 0.2604 0.1956 0.1669 0.1456 0.1178 0.1098
free energy = -0.206660605289E+04 energy without entropy= -0.206667291321E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.2837070E-05 (-0.4848137E-05)
number of electron 1023.9999586 magnetization
augmentation part 87.7929565 magnetization
free energy = -0.206660605005E+04 energy without entropy= -0.206667279858E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
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6 -57.7857 7 -57.8304 8 -57.8423 9 -57.8079 10 -57.8455
11 -57.8325 12 -57.7774 13 -57.8569 14 -57.8039 15 -57.7932
16 -57.8349 17 -57.7963 18 -57.8280 19 -57.8418 20 -57.8039
21 -57.8421 22 -57.8157 23 -57.9867 24 -57.8217 25 -57.8227
26 -57.8321 27 -57.8190 28 -57.8612 29 -57.9497 30 -57.8031
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36 -57.8450 37 -57.9581 38 -57.8222 39 -58.3389 40 -57.8284
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51 -57.8139 52 -58.2550 53 -57.8434 54 -57.8452 55 -57.8385
56 -57.8278 57 -57.8490 58 -57.8171 59 -57.9474 60 -57.8478
61 -57.8377 62 -57.8669 63 -57.8369 64 -57.9283 65 -57.9351
66 -57.8300 67 -57.8410 68 -57.8345 69 -57.8298 70 -57.8869
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86 -58.2311 87 -57.8400 88 -58.2642 89 -58.2796 90 -57.8335
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101 -57.8219 102 -58.3203 103 -57.8281 104 -58.3590 105 -57.8231
106 -57.8916 107 -57.8622 108 -57.8267 109 -57.8583 110 -57.8590
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126 -57.8402 127 -57.9500 128 -57.8300 129 -57.8446 130 -57.8835
131 -57.8237 132 -58.0131 133 -58.2030 134 -57.8300 135 -58.5488
136 -57.8400 137 -57.8268 138 -58.1128 139 -57.8417 140 -58.4678
141 -58.3189 142 -57.8391 143 -58.4643 144 -57.8411 145 -57.8412
146 -58.3847 147 -57.8372 148 -58.8502 149 -58.4836 150 -57.8390
151 -58.4445 152 -57.8278 153 -57.8339 154 -58.5293 155 -57.8300
156 -58.4717 157 -57.8293 158 -57.8277 159 -57.8470 160 -57.8245
161 -57.8493 162 -57.8123 163 -57.7844 164 -57.8408 165 -57.7814
166 -57.8656 167 -57.8405 168 -57.8194 169 -57.8583 170 -57.8363
171 -57.8565 172 -57.8328 173 -57.8443 174 -57.8708 175 -57.8373
176 -57.7933 177 -57.9087 178 -57.8184 179 -57.8120 180 -57.8244
181 -57.8137 182 -57.9154 183 -57.8237 184 -57.8337 185 -57.9287
186 -57.8221 187 -58.2250 188 -57.8323 189 -57.8253 190 -57.9767
191 -57.8348 192 -57.9928 193 -58.3035 194 -57.8237 195 -57.9185
196 -57.8371 197 -57.8251 198 -58.3642 199 -57.8358 200 -58.0203
201 -58.0080 202 -57.8343 203 -58.4542 204 -57.8177 205 -57.8340
206 -58.2898 207 -57.8170 208 -58.5252 209 -70.7611 210 -70.4789
211 -70.7348 212 -70.3047 213 -70.8903 214 -70.3203 215 -70.5879
216 -70.7421 217 -70.4475 218 -71.1779 219 -71.1627 220 -70.3949
221 -70.9586 222 -70.3535 223 -70.4907 224 -70.3319 225 -70.7211
226 -70.0952 227 -71.0174 228 -70.6464 229 -70.5732 230 -70.1682
231 -70.3864 232 -70.0972
E-fermi : -2.2729 XC(G=0): -2.7058 alpha+bet : -2.4308
Fermi energy: -2.2729217065
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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FORCE on cell =-STRESS in cart. coord. units (eV):
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Ewald 291423.88094-87992.00934 58258.78572 -644.99659 1633.19126 -694.89798
Hartree290560.08918-70147.55995 77845.14116 -544.65897 1503.56090 -621.39238
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Total 65.3235403 -24.0159152 -28.4394253 -0.8600689 -0.9611106 1.1478771
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-----------------------------------------------------------------------------------------------
-.209E+01 -.123E+03 -.113E+02 -.227E-12 -.409E-11 -.398E-12 0.207E+01 0.124E+03 0.110E+02 0.898E-01 0.113E-01 0.433E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84329 9.51207 5.72559 0.026781 0.019033 0.039863
1.74253 9.74614 15.83437 0.079991 -0.117412 0.004014
0.32720 9.73754 15.85290 -0.121016 -0.006705 -0.038131
2.41996 9.51241 5.73766 -0.004087 -0.008264 0.027406
0.28845 10.74967 5.92031 0.010883 -0.078349 0.011132
2.45146 8.51556 15.72970 -0.240981 -0.012781 -0.033383
3.85694 10.97634 15.67124 0.118866 -0.018088 0.073389
1.71752 8.28257 5.90392 0.102171 0.156235 -0.027720
3.86505 8.52098 15.71934 0.105121 -0.143965 -0.034836
1.70749 10.74155 5.89135 0.048696 -0.002646 0.034576
0.29769 8.28938 5.91626 0.003848 -0.075580 0.020824
2.44066 10.96958 15.65746 -0.042061 0.054403 0.047137
3.83355 11.89825 6.29293 0.022403 0.070189 -0.003284
1.74046 7.34197 15.34339 0.218182 -0.061305 -0.030672
0.32056 12.10908 15.21389 -0.184975 0.030893 0.003708
2.43115 7.12858 6.34207 -0.095464 -0.011560 0.009077
0.32556 7.33692 15.34713 -0.165568 0.020809 0.040896
2.41345 11.90289 6.31235 -0.054304 -0.182282 -0.078846
3.84931 7.12826 6.34113 0.093584 0.115620 -0.056527
1.73049 12.12646 15.22303 0.231582 -0.036461 0.011402
0.29223 12.95281 7.02704 -0.107622 -0.044850 -0.023649
2.44551 6.29486 14.68223 -0.069271 0.016611 0.026363
3.84711 13.23591 14.69045 -0.070525 -0.183120 0.147240
1.72757 6.11144 7.05125 0.042844 -0.026494 0.023832
3.86446 6.29442 14.68224 -0.034980 0.001194 -0.005329
1.70697 12.92783 7.00281 0.101141 0.164375 0.120302
0.30983 6.10806 7.05264 -0.089969 0.037517 -0.022613
2.43084 13.19096 14.58799 -0.026158 -0.127493 0.088056
3.82685 13.77580 7.85336 0.101570 -0.034743 0.098903
1.73644 5.43678 13.79391 0.115121 -0.038954 -0.050193
0.31567 14.00624 13.63069 -0.082033 -0.098031 0.152937
2.43677 5.29873 7.98328 -0.059977 0.027912 -0.028379
0.32045 5.43474 13.79262 -0.209258 0.098108 0.101981
2.41790 13.78004 7.88499 0.028850 0.027343 0.009099
3.85520 5.30225 7.98337 0.022084 -0.007035 -0.011098
1.72100 14.04318 13.67652 0.214877 0.039888 -0.095445
0.31124 14.53639 8.93486 -0.100830 -0.004053 0.010213
2.44242 4.82190 12.71858 -0.029167 0.003111 0.015016
3.88044 14.76757 12.68157 0.017229 -0.055731 -0.016902
1.73210 4.73433 9.08480 -0.005647 -0.032523 0.093494
3.86123 4.82169 12.71790 -0.090932 0.021035 0.109227
1.72040 14.46032 8.93697 0.015138 -0.009653 -0.102159
0.31373 4.73003 9.08778 -0.032210 0.065246 -0.182761
2.42669 14.73150 12.63739 -0.060054 -0.120916 -0.013380
3.85413 14.77962 10.13223 0.154682 0.208879 -0.034071
1.73420 4.48928 11.52764 0.017611 0.008585 0.103106
0.30501 15.03486 11.36509 0.016347 -0.001744 0.024992
2.43819 4.45820 10.29386 0.124845 0.010996 -0.194178
0.31592 4.48982 11.52833 -0.083854 -0.016917 -0.010283
2.43521 14.87377 10.10279 0.011715 0.012624 0.123879
3.85863 4.45908 10.29041 -0.083982 0.002067 0.082737
1.74214 15.06312 11.38693 0.051616 -0.023099 0.095154
8.10427 9.52819 5.76434 -0.056837 0.021108 0.017272
5.98771 9.75066 15.83962 0.045544 -0.081509 0.038644
4.56767 9.74945 15.82177 -0.045548 0.114407 0.092250
6.68247 9.52149 5.73845 -0.060951 -0.042936 0.047855
4.54944 10.74609 5.85742 -0.030083 -0.171830 -0.013561
6.69340 8.51568 15.72727 -0.041951 -0.059856 0.011127
8.11927 10.96674 15.74230 -0.046709 -0.018970 0.024861
5.97690 8.28957 5.89639 -0.010876 0.119195 -0.012450
8.11134 8.50336 15.74774 -0.030471 0.063199 0.020789
5.97219 10.75307 5.85875 0.021539 0.010296 0.048144
4.55416 8.28449 5.88984 -0.019467 0.044538 0.010449
6.68925 10.97933 15.73330 0.059505 -0.004977 -0.066229
8.10328 11.94142 6.30236 0.059459 0.045861 0.058417
5.98893 7.34136 15.33556 -0.066290 0.116385 0.030551
4.55782 12.16113 15.32177 -0.104267 0.090034 -0.108349
6.68309 7.13450 6.34608 0.017869 0.017209 -0.007443
4.57009 7.34209 15.33594 0.029062 0.035647 -0.025327
6.67533 11.92767 6.27150 -0.044053 -0.043634 0.004545
8.10161 7.13505 6.35000 0.022759 0.033828 0.020099
5.97886 12.16560 15.37179 0.152266 -0.017301 -0.004828
4.53827 12.93080 6.96125 -0.121271 0.045396 0.024816
6.69201 6.29121 14.68377 0.142188 -0.055835 -0.062879
8.13593 13.28729 14.82627 0.056639 -0.021481 0.048134
5.97692 6.11714 7.05201 0.078249 0.000898 0.004601
8.11323 6.28901 14.68604 -0.122595 0.072169 0.070885
5.96136 12.95827 6.92874 0.012249 0.102657 0.037019
4.55939 6.11561 7.05113 -0.065160 0.013579 -0.018081
6.70017 13.26367 14.81959 0.029728 0.305250 0.133236
8.09441 13.94900 7.76195 -0.033574 -0.112219 -0.086713
5.98733 5.43357 13.79136 -0.125919 0.068545 0.113107
4.55227 14.22933 13.90866 0.080791 0.076532 -0.073861
6.68512 5.30175 7.98266 -0.058658 -0.024862 0.059914
4.56763 5.43518 13.79205 0.089433 -0.041185 -0.021555
6.66431 13.86039 7.78342 0.033995 0.033113 -0.097567
8.10366 5.29747 7.98413 0.024519 0.044568 -0.067973
6.02895 14.21180 13.91016 0.171394 -0.037567 -0.068556
4.54634 14.44956 8.89816 -0.118233 -0.013410 0.003850
6.69119 4.82183 12.71901 0.109426 -0.059315 -0.094254
8.10697 14.68995 12.67089 -0.136098 0.086537 0.069088
5.98019 4.73672 9.08631 0.065032 0.040997 -0.110878
8.11038 4.82245 12.71778 0.028418 0.044612 0.105942
5.97994 14.39986 8.93256 0.036489 -0.005609 -0.054329
4.56278 4.73833 9.08319 -0.019482 -0.038941 0.099354
6.71086 14.43321 12.64687 0.015897 0.154916 0.059903
8.08931 14.74100 10.14418 0.108544 -0.105353 -0.072287
5.98592 4.48935 11.52712 -0.124940 -0.000981 0.037623
4.59234 14.79736 11.40049 0.002797 -0.041032 -0.124574
6.69007 4.45907 10.29046 -0.089100 -0.007321 0.029331
4.56398 4.48935 11.52957 0.161058 -0.038078 -0.218852
6.69970 14.57228 10.16902 -0.000997 -0.089945 0.050957
8.10645 4.45755 10.29229 0.091956 0.007563 -0.110103
6.00379 14.59688 11.42288 0.132109 -0.108073 0.194609
12.34829 9.52110 5.80354 -0.073599 0.088366 0.009669
10.24288 9.71636 15.92113 -0.139759 0.011333 -0.041312
8.81945 9.72816 15.88918 0.093289 0.080142 0.016990
10.93041 9.52768 5.79849 -0.003450 -0.027448 0.020002
8.80739 10.76204 5.91657 0.046081 -0.051926 -0.006625
10.94730 8.48358 15.79967 -0.027465 0.012690 -0.012481
12.37795 10.93416 15.76220 0.047948 0.171919 -0.116551
10.22746 8.29570 5.93179 -0.040305 0.114002 -0.009194
12.36672 8.48533 15.80180 0.055443 -0.141422 -0.026818
10.22417 10.76062 5.94368 0.067011 -0.070715 0.015192
8.80740 8.29971 5.92032 0.011204 -0.085238 0.061426
10.95926 10.93523 15.75823 -0.023017 -0.089052 0.003013
12.34673 11.92052 6.37640 0.034283 -0.072997 0.009999
10.23804 7.32312 15.37185 -0.029500 0.004127 0.012627
8.84056 12.12701 15.37416 -0.044614 0.142353 -0.047386
10.93224 7.13213 6.35746 0.037621 0.014145 -0.000288
8.81691 7.32996 15.35632 0.073979 -0.003789 0.005445
10.92763 11.92619 6.37370 0.084820 -0.141329 -0.039575
12.35005 7.12750 6.35999 -0.038412 0.078125 -0.033382
10.25417 12.08644 15.31388 0.001518 0.124327 0.006373
8.80799 13.00377 6.93801 -0.101283 -0.034239 0.025390
10.94275 6.28577 14.69748 0.070684 -0.048707 -0.038920
12.37848 13.08352 14.60024 -0.113461 0.008101 -0.086954
10.22781 6.10912 7.05312 -0.057765 -0.024841 0.037056
12.36479 6.28600 14.69778 -0.109851 0.000643 0.007018
10.22428 12.98869 7.00241 -0.074304 0.032516 0.012033
8.80865 6.11296 7.05324 -0.019639 0.053769 -0.026764
10.97281 13.09054 14.60814 0.119091 -0.152782 0.080669
12.33724 13.90314 7.83187 0.013205 0.099609 0.121287
10.23630 5.43649 13.79438 0.061530 0.073130 0.106683
8.84648 14.09176 13.80191 -0.078470 0.135890 -0.079537
10.93392 5.28965 7.98069 0.030190 -0.001762 0.021161
8.81893 5.43665 13.79495 -0.049243 -0.126297 -0.150910
10.92484 13.91124 7.83519 -0.035408 0.085585 -0.003954
12.35467 5.28670 7.98117 -0.086331 -0.032192 0.050055
10.26072 13.99257 13.73099 0.131564 -0.161781 -0.124875
8.76255 14.65892 8.86751 -0.072800 -0.107308 -0.123284
10.94258 4.82656 12.71983 -0.071965 -0.034815 -0.069550
12.36881 14.51413 12.57448 -0.186331 0.332530 0.119899
10.22951 4.72744 9.08506 0.032383 0.032201 -0.090260
12.35957 4.82700 12.71975 0.106376 0.000165 0.005049
10.23242 14.77690 8.81697 0.013021 -0.140581 -0.109569
8.81217 4.73172 9.08346 -0.063338 -0.029451 0.085232
10.93805 14.58931 12.58409 0.127788 -0.064488 -0.093929
12.35158 15.04020 10.10562 -0.130871 -0.424354 -0.011981
10.23375 4.49068 11.52850 0.070761 -0.000567 -0.038307
8.76709 15.05018 11.38437 0.113382 -0.287572 0.020335
10.93870 4.45469 10.29014 -0.046049 -0.007423 0.105612
8.81531 4.48945 11.52667 -0.021115 0.004847 0.045626
10.92445 15.03524 10.09837 0.079220 0.030509 0.072775
12.35631 4.45335 10.29259 0.099709 0.013627 -0.044861
10.23386 15.03508 11.39188 -0.009931 0.071500 0.053526
16.58615 9.51551 5.78090 0.112527 0.165667 0.001841
14.49831 9.72707 15.89769 0.089758 -0.072840 -0.016610
13.08013 9.71226 15.92692 0.048953 0.040371 -0.034267
15.17135 9.52080 5.79553 -0.013949 0.032904 -0.001131
13.04913 10.75168 5.95667 0.070429 -0.024952 0.023913
15.20400 8.49769 15.76427 -0.131939 0.068915 0.042689
16.62026 10.95801 15.67724 0.178430 -0.025192 -0.026639
14.47203 8.29279 5.93628 -0.104623 -0.062393 0.005482
16.62004 8.50533 15.75038 0.121214 -0.041886 0.002267
14.46474 10.75000 5.95358 -0.002790 0.134053 0.069471
13.05308 8.29195 5.93859 0.019805 0.012854 0.006915
15.20694 10.95451 15.70109 -0.164866 -0.043504 -0.026645
16.58638 11.91188 6.36088 -0.013618 -0.008753 0.055247
14.49156 7.32873 15.36461 0.010807 -0.023748 0.005784
13.08958 12.08310 15.29407 -0.046031 -0.106061 0.031996
15.17951 7.13022 6.35657 0.032946 -0.100543 0.062985
13.07136 7.32121 15.37446 0.040418 0.065476 0.043593
15.16773 11.91872 6.37902 -0.030344 -0.134653 -0.023096
16.59803 7.12872 6.35342 -0.033414 -0.006658 0.009792
14.50500 12.10316 15.25714 0.033000 0.072869 -0.042181
13.05138 12.97495 7.01790 0.038728 -0.120595 -0.047352
15.19541 6.29007 14.69009 -0.018312 0.027689 0.027786
16.61603 13.13542 14.52431 -0.033079 0.111034 -0.037625
14.47629 6.10339 7.05454 0.001403 0.056557 -0.023358
16.61408 6.29373 14.68853 0.128744 -0.141862 -0.123477
14.46762 12.97226 7.03240 0.063758 0.007117 0.006097
13.05676 6.10359 7.05381 0.111202 0.010267 -0.016894
15.20489 13.13924 14.54552 0.005105 -0.167233 0.052122
16.59808 13.85434 7.89479 -0.010070 0.038161 0.010476
14.48638 5.43843 13.79585 0.096125 -0.051903 -0.072390
13.08221 13.95096 13.68362 0.009951 0.110049 0.184330
15.18507 5.28724 7.98387 0.011322 0.085742 -0.124717
13.06842 5.43818 13.79592 -0.027750 -0.022907 -0.018171
15.17857 13.88369 7.88445 0.112625 -0.045582 -0.040441
16.60477 5.29207 7.98279 0.063221 -0.047291 0.095466
14.51064 13.99922 13.65425 -0.150922 -0.115519 -0.129511
13.04287 14.67553 8.85042 0.000759 -0.021192 -0.074793
15.19388 4.82398 12.71849 -0.215208 0.034660 0.083583
16.61047 14.65837 12.56724 -0.161935 0.000586 -0.057219
14.48040 4.72515 9.08402 0.056289 -0.045863 0.113282
16.60843 4.82295 12.71881 0.203068 0.009746 0.037320
14.48070 14.63005 8.87870 0.002918 0.008912 0.083546
13.06265 4.72401 9.08324 -0.057357 -0.008539 0.033792
15.20165 14.65677 12.57958 0.057046 -0.124132 -0.022460
16.61691 15.01113 10.10409 -0.012647 -0.021929 0.014300
14.48361 4.49002 11.52904 0.124276 -0.005593 -0.037093
13.05643 15.07692 11.41036 0.101245 -0.101741 -0.026303
15.19082 4.45417 10.29262 -0.150955 0.004483 -0.040051
13.06634 4.48998 11.52830 -0.147841 0.010191 0.005865
15.17841 15.10818 10.08261 -0.123473 0.164433 0.036015
16.60760 4.45621 10.29332 0.065598 -0.012986 0.016140
14.49756 15.09229 11.38923 0.014317 -0.032323 -0.009142
7.50657 17.79235 9.09391 -0.347872 0.063187 -0.211874
9.71027 18.25483 9.58723 0.042148 0.148784 -0.235951
8.30326 17.21636 11.27378 -0.126996 -0.114431 0.215616
4.25096 15.77869 15.26658 -0.192400 0.100827 -0.254089
8.28416 16.85020 13.62639 -0.014010 0.015071 0.050896
6.19408 17.97419 13.01959 0.233417 0.071439 0.203400
3.39962 16.89450 9.85043 -0.154636 0.164062 -0.194004
5.12420 18.54922 9.14325 0.116647 -0.024617 0.054059
4.33425 18.79191 11.33360 -0.001979 0.119680 0.123507
5.60400 16.73598 10.92673 0.056294 0.063061 -0.056275
4.02967 16.83014 13.17638 0.399477 0.147215 -0.193776
10.59548 16.89631 12.32350 -0.173366 0.084199 0.033202
11.87223 17.05365 9.92213 0.107274 -0.015558 -0.074811
2.15639 17.11382 11.94057 -0.217729 0.046729 -0.169676
8.23744 16.15136 7.41927 -0.265037 0.069325 0.099727
5.65846 16.32308 8.12209 0.241501 0.032995 0.232275
10.47835 16.66736 7.82200 -0.024875 0.084544 0.127537
12.96775 16.46273 7.77359 -0.049897 -0.017885 -0.023920
6.51344 16.10337 15.03914 -0.283761 0.034866 0.033523
13.07673 17.11117 12.00663 0.152894 -0.121063 0.232695
9.77419 15.61731 14.97790 0.011653 0.139737 -0.173342
12.30701 16.01814 14.02542 -0.142585 -0.102139 0.338060
7.87209 14.82541 16.32210 0.211882 -0.112434 -0.257900
14.37740 17.19129 9.97920 -0.084968 -0.063774 -0.395133
-----------------------------------------------------------------------------------
total drift: 0.071403 0.112698 0.078524
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2066.6060500545 eV
energy without entropy= -2066.6727985765 energy(sigma->0) = -2066.62829956
d Force = 0.1902027E-01[ 0.101E-02, 0.370E-01] d Energy = 0.1934682E-01-0.327E-03
d Force = 0.2569356E+00[ 0.376E+00, 0.138E+00] d Ewald = 0.2576675E+00-0.732E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.6169953E-01 (-0.2416020E+01)
number of electron 1023.9999603 magnetization
augmentation part 87.7961126 magnetization
free energy = -0.206666775242E+04 energy without entropy= -0.206673581798E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.7500776E-01 (-0.4132870E-01)
number of electron 1023.9999603 magnetization
augmentation part 87.8028938 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2029
0.2029
free energy = -0.206674276017E+04 energy without entropy= -0.206680034012E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.4362586E-01 (-0.1614335E-01)
number of electron 1023.9999603 magnetization
augmentation part 87.7963837 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4053
0.6729 0.1377
free energy = -0.206669913432E+04 energy without entropy= -0.206677152170E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.3315416E-02 (-0.7422675E-02)
number of electron 1023.9999603 magnetization
augmentation part 87.8011436 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5771
1.4100 0.1993 0.1220
free energy = -0.206670244973E+04 energy without entropy= -0.206675955191E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.7244250E-02 (-0.5953045E-02)
number of electron 1023.9999602 magnetization
augmentation part 87.8012497 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6020
1.7982 0.3269 0.1666 0.1163
free energy = -0.206669520548E+04 energy without entropy= -0.206676989857E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.4288882E-02 (-0.3338745E-02)
number of electron 1023.9999603 magnetization
augmentation part 87.7966204 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6978
2.1751 0.8382 0.2134 0.1477 0.1146
free energy = -0.206669091660E+04 energy without entropy= -0.206675355092E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.2951214E-02 (-0.1909047E-02)
number of electron 1023.9999603 magnetization
augmentation part 87.7946506 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6535
2.3288 0.9418 0.2313 0.1707 0.1137 0.1348
free energy = -0.206669386781E+04 energy without entropy= -0.206675740466E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.5085049E-02 (-0.1468141E-02)
number of electron 1023.9999603 magnetization
augmentation part 87.7969921 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5916
2.3338 0.9465 0.2672 0.2108 0.1481 0.1131 0.1218
free energy = -0.206668878276E+04 energy without entropy= -0.206675419724E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.7556619E-03 (-0.2341813E-03)
number of electron 1023.9999603 magnetization
augmentation part 87.7999989 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6236
2.3656 0.9121 0.9121 0.2345 0.1855 0.1496 0.1180 0.1112
free energy = -0.206668802710E+04 energy without entropy= -0.206675431537E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.1065154E-03 (-0.5923167E-04)
number of electron 1023.9999603 magnetization
augmentation part 87.7968147 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6397
2.4189 1.1715 1.1715 0.2368 0.2140 0.1709 0.1455 0.1172 0.1106
free energy = -0.206668813362E+04 energy without entropy= -0.206675326187E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) : 0.1805940E-03 (-0.3588202E-04)
number of electron 1023.9999603 magnetization
augmentation part 87.7971466 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6267
2.4440 1.2278 1.2278 0.3873 0.2480 0.1975 0.1623 0.1449 0.1169 0.1104
free energy = -0.206668795302E+04 energy without entropy= -0.206675362683E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) : 0.5943963E-05 (-0.1056270E-04)
number of electron 1023.9999603 magnetization
augmentation part 87.7979090 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6575
2.4724 1.3409 1.3409 0.8878 0.2507 0.2222 0.1888 0.1576 0.1442 0.1104
0.1169
free energy = -0.206668794708E+04 energy without entropy= -0.206675351687E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.1255627E-04 (-0.6076845E-05)
number of electron 1023.9999603 magnetization
augmentation part 87.8001098 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6395
2.4854 1.4200 1.4200 0.9568 0.2483 0.2483 0.2027 0.1104 0.1170 0.1672
0.1437 0.1544
free energy = -0.206668795964E+04 energy without entropy= -0.206675356378E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.1160603E-04 (-0.3359804E-05)
number of electron 1023.9999603 magnetization
augmentation part 87.7989074 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6470
2.4943 1.4803 1.4803 0.9551 0.6339 0.2631 0.2294 0.1929 0.1104 0.1169
0.1638 0.1416 0.1490
free energy = -0.206668794803E+04 energy without entropy= -0.206675348974E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.9411822E-05 (-0.9346839E-06)
number of electron 1023.9999603 magnetization
augmentation part 87.7989074 magnetization
free energy = -0.206668795744E+04 energy without entropy= -0.206675334627E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
1 -57.8392 2 -57.7936 3 -57.7887 4 -57.8239 5 -57.8333
6 -57.7831 7 -57.8286 8 -57.8412 9 -57.8065 10 -57.8430
11 -57.8315 12 -57.7762 13 -57.8531 14 -57.8009 15 -57.7962
16 -57.8321 17 -57.7964 18 -57.8249 19 -57.8396 20 -57.8038
21 -57.8386 22 -57.8139 23 -57.9829 24 -57.8196 25 -57.8200
26 -57.8297 27 -57.8184 28 -57.8628 29 -57.9459 30 -57.8035
31 -57.8444 32 -57.8252 33 -57.8010 34 -57.8437 35 -57.8297
36 -57.8424 37 -57.9518 38 -57.8223 39 -58.3349 40 -57.8305
41 -57.8230 42 -57.9932 43 -57.8278 44 -58.2999 45 -58.5193
46 -57.8247 47 -58.0867 48 -57.8092 49 -57.8220 50 -58.1988
51 -57.8153 52 -58.2489 53 -57.8431 54 -57.8417 55 -57.8364
56 -57.8258 57 -57.8459 58 -57.8142 59 -57.9443 60 -57.8465
61 -57.8377 62 -57.8639 63 -57.8358 64 -57.9243 65 -57.9362
66 -57.8276 67 -57.8398 68 -57.8338 69 -57.8263 70 -57.8883
71 -57.8384 72 -57.9289 73 -57.8409 74 -57.8249 75 -58.2991
76 -57.8257 77 -57.8333 78 -57.9497 79 -57.8142 80 -58.3046
81 -58.2679 82 -57.8213 83 -58.1383 84 -57.8294 85 -57.8082
86 -58.2344 87 -57.8380 88 -58.2521 89 -58.2784 90 -57.8350
91 -58.3489 92 -57.8309 93 -57.8364 94 -58.3705 95 -57.8279
96 -58.0536 97 -58.2438 98 -57.8313 99 -58.6201 100 -57.8189
101 -57.8229 102 -58.3220 103 -57.8261 104 -58.3547 105 -57.8235
106 -57.8907 107 -57.8626 108 -57.8246 109 -57.8580 110 -57.8588
111 -57.8840 112 -57.8497 113 -57.8539 114 -57.8626 115 -57.8413
116 -57.9042 117 -57.8825 118 -57.8607 119 -57.9738 120 -57.8391
121 -57.8531 122 -57.8817 123 -57.8396 124 -57.9371 125 -57.9182
126 -57.8395 127 -57.9484 128 -57.8297 129 -57.8438 130 -57.8858
131 -57.8226 132 -58.0087 133 -58.2040 134 -57.8291 135 -58.5477
136 -57.8398 137 -57.8256 138 -58.1149 139 -57.8428 140 -58.4643
141 -58.3203 142 -57.8361 143 -58.4539 144 -57.8386 145 -57.8370
146 -58.3849 147 -57.8353 148 -58.8512 149 -58.4794 150 -57.8349
151 -58.4452 152 -57.8239 153 -57.8324 154 -58.5327 155 -57.8253
156 -58.4807 157 -57.8265 158 -57.8249 159 -57.8459 160 -57.8222
161 -57.8467 162 -57.8120 163 -57.7828 164 -57.8394 165 -57.7820
166 -57.8617 167 -57.8403 168 -57.8186 169 -57.8567 170 -57.8367
171 -57.8538 172 -57.8328 173 -57.8447 174 -57.8676 175 -57.8375
176 -57.7950 177 -57.9070 178 -57.8196 179 -57.8107 180 -57.8250
181 -57.8137 182 -57.9126 183 -57.8240 184 -57.8293 185 -57.9254
186 -57.8214 187 -58.2154 188 -57.8329 189 -57.8239 190 -57.9748
191 -57.8348 192 -57.9888 193 -58.3033 194 -57.8216 195 -57.9175
196 -57.8364 197 -57.8245 198 -58.3659 199 -57.8341 200 -58.0147
201 -57.9974 202 -57.8309 203 -58.4457 204 -57.8164 205 -57.8297
206 -58.2785 207 -57.8183 208 -58.5149 209 -70.7510 210 -70.4648
211 -70.7352 212 -70.2985 213 -70.8854 214 -70.3187 215 -70.5675
216 -70.7585 217 -70.4378 218 -71.1700 219 -71.1590 220 -70.3916
221 -70.9625 222 -70.3404 223 -70.4918 224 -70.3519 225 -70.7191
226 -70.0957 227 -71.0046 228 -70.6301 229 -70.5778 230 -70.1612
231 -70.3672 232 -70.0945
E-fermi : -2.2736 XC(G=0): -2.7060 alpha+bet : -2.4308
Fermi energy: -2.2735720867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1964 2.00000
2 -21.9423 2.00000
3 -21.9367 2.00000
4 -21.8555 2.00000
5 -21.7105 2.00000
6 -21.6272 2.00000
7 -21.6157 2.00000
8 -21.5661 2.00000
9 -21.5492 2.00000
10 -21.5420 2.00000
11 -21.5195 2.00000
12 -21.2679 2.00000
13 -21.2588 2.00000
14 -21.2392 2.00000
15 -21.2289 2.00000
16 -21.0908 2.00000
17 -21.0882 2.00000
18 -20.7536 2.00000
19 -20.7395 2.00000
20 -20.7226 2.00000
21 -20.7003 2.00000
22 -20.6642 2.00000
23 -20.6292 2.00000
24 -20.4533 2.00000
25 -20.4505 2.00000
26 -20.4314 2.00000
27 -20.4260 2.00000
28 -20.3584 2.00000
29 -20.3569 2.00000
30 -20.1532 2.00000
31 -20.1480 2.00000
32 -20.1384 2.00000
33 -20.1331 2.00000
34 -20.0155 2.00000
35 -20.0100 2.00000
36 -19.9763 2.00000
37 -19.9617 2.00000
38 -19.6407 2.00000
39 -19.6303 2.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 515.47584 515.47584 515.47584
Ewald 291414.37029-87876.13044 58146.87913 -644.78790 1633.43088 -699.14011
Hartree290562.29157-70051.71046 77744.30386 -549.55080 1492.25253 -623.18584
E(xc) -4000.08246 -4045.43992 -4058.48006 -0.35505 1.78507 -0.85832
Local ************145354.45124************ 1185.60563 -3106.63923 1325.85084
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augment 1000.54064 1036.84119 1022.35435 4.62910 3.85417 3.19236
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total 63.7529863 -23.4482129 -28.2774734 -0.6064915 -0.0577262 0.8011572
in kB 9.1037067 -3.3483240 -4.0379257 -0.0866049 -0.0082431 0.1144025
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 11220.00
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.189E+01 -.124E+03 -.117E+02 -.341E-12 -.728E-11 -.398E-11 0.199E+01 0.124E+03 0.117E+02 -.267E-01 0.407E+00 0.501E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84367 9.51429 5.72670 -0.024357 -0.078336 0.027892
1.74218 9.74233 15.83389 -0.030391 0.035670 0.013327
0.32484 9.73641 15.85201 0.091764 -0.055376 -0.024562
2.42026 9.51341 5.73831 0.024161 0.040097 0.018582
0.28933 10.74903 5.92120 0.024805 0.023118 0.036530
2.44814 8.51422 15.72850 0.042246 -0.064515 -0.024031
3.85844 10.97574 15.67545 -0.008201 0.045851 0.035324
1.71805 8.28572 5.90326 0.025423 0.003128 0.012534
3.86560 8.51764 15.71760 -0.025256 0.051569 0.017826
1.70871 10.74256 5.89314 -0.031576 -0.104183 -0.005788
0.29677 8.28909 5.91660 0.086437 0.064920 -0.023135
2.43950 10.96792 15.65913 0.087293 -0.021267 0.062485
3.83390 11.89876 6.29363 -0.039874 -0.011603 -0.041474
1.74337 7.34045 15.34317 -0.092168 -0.043399 -0.009880
0.31680 12.10843 15.21336 0.108994 0.040052 0.001073
2.42961 7.12916 6.34182 0.037425 0.053250 -0.023701
0.32386 7.33624 15.34788 0.050558 -0.047271 0.007441
2.41305 11.90009 6.31261 0.020881 0.041360 0.021585
3.85030 7.13006 6.34020 -0.013802 0.059935 -0.024905
1.73313 12.12353 15.22307 -0.093234 -0.019025 0.022366
0.29101 12.95151 7.02855 0.035445 0.020015 0.014270
2.44499 6.29458 14.68302 0.042263 -0.062096 -0.034209
3.84655 13.23392 14.69341 -0.048251 -0.065313 0.051956
1.72830 6.11170 7.05060 -0.069879 0.001675 -0.000464
3.86426 6.29390 14.68231 -0.015177 -0.020572 -0.018668
1.70869 12.92944 7.00437 -0.029805 0.046788 0.034778
0.30899 6.10945 7.05092 -0.041304 -0.033285 0.052899
2.43076 13.18700 14.58929 0.025885 -0.061755 0.056225
3.82795 13.77471 7.85585 -0.014489 -0.022593 0.070587
1.73818 5.43577 13.79331 -0.067059 0.004193 0.017808
0.31376 14.00547 13.63368 0.046250 0.016035 -0.001411
2.43616 5.29911 7.98206 -0.007964 -0.021628 0.048221
0.31820 5.43536 13.79385 0.051278 -0.012518 -0.028208
2.41747 13.78178 7.88516 0.099102 0.023487 0.024603
3.85608 5.30244 7.98220 -0.046650 -0.042003 0.055561
1.72289 14.04046 13.67707 0.028710 -0.004751 -0.053451
0.31000 14.53759 8.93632 -0.029985 -0.010566 -0.014872
2.44201 4.82132 12.71838 0.003764 0.010571 0.044575
3.88119 14.76104 12.68282 -0.042382 -0.001382 -0.158143
1.73193 4.73339 9.08570 0.010045 0.019817 -0.036293
3.86035 4.82130 12.71906 0.030816 -0.020268 -0.013717
1.72023 14.46251 8.93603 0.024086 0.017679 0.024777
0.31293 4.73000 9.08637 0.032021 0.012249 -0.040902
2.42660 14.72372 12.63709 0.033247 -0.066230 0.014024
3.85554 14.78251 10.13277 0.059440 0.195345 -0.053179
1.73436 4.48894 11.52892 -0.006666 -0.012744 -0.043086
0.30509 15.03657 11.36540 -0.004574 -0.022422 0.062435
2.43952 4.45766 10.29236 -0.013204 0.002064 -0.033642
0.31459 4.48904 11.52789 0.060626 -0.015734 0.014071
2.43568 14.87241 10.10590 0.008673 0.043924 0.026329
3.85714 4.45842 10.29186 0.068645 0.015579 -0.066284
1.74294 15.06329 11.39027 0.020578 -0.038557 0.020757
8.10317 9.52995 5.76603 -0.019471 -0.034901 0.014894
5.98805 9.74939 15.84175 0.002392 0.001384 0.028548
4.56687 9.74964 15.82409 0.031688 -0.008207 0.084401
6.68178 9.52262 5.74000 -0.023607 0.008375 0.040189
4.54919 10.74490 5.85907 0.005509 -0.025261 0.003865
6.69274 8.51507 15.72774 -0.009438 -0.022484 0.022459
8.11888 10.96817 15.74481 0.055226 0.008034 -0.008729
5.97726 8.29226 5.89610 -0.061365 0.018736 0.014787
8.11061 8.50357 15.74859 0.060688 0.059320 0.012627
5.97194 10.75438 5.86125 -0.003999 -0.054377 0.024967
4.55342 8.28615 5.88971 0.053957 0.049066 0.008551
6.69060 10.97941 15.73435 -0.013847 -0.025785 -0.057569
8.10365 11.94135 6.30450 -0.012950 -0.002718 0.026899
5.98852 7.34332 15.33547 0.000786 -0.028453 -0.028760
4.55717 12.16307 15.32402 0.066828 -0.055994 -0.034680
6.68340 7.13557 6.34563 -0.000368 0.035889 -0.007375
4.57035 7.34218 15.33469 0.020899 -0.005563 -0.034715
6.67428 11.92687 6.27332 0.009345 0.060617 0.050028
8.10187 7.13696 6.34981 -0.004186 -0.024494 0.043640
5.98172 12.16551 15.37356 0.018834 0.080231 -0.011287
4.53607 12.93123 6.96109 0.008982 0.074894 0.063952
6.69373 6.29039 14.68326 -0.026346 0.053449 0.021110
8.13787 13.28776 14.82783 0.039359 0.097112 -0.053695
5.97766 6.11753 7.05157 0.025177 0.008762 0.000040
8.11171 6.28901 14.68714 0.041123 -0.006937 -0.006873
5.96068 12.96018 6.93039 -0.031388 0.044562 -0.011151
4.55903 6.11572 7.05078 0.006465 0.062191 -0.059930
6.70198 13.27141 14.82771 0.018181 0.207709 0.135637
8.09250 13.94762 7.76148 -0.010834 -0.094643 -0.083789
5.98557 5.43367 13.79321 0.080402 -0.023459 -0.031841
4.55097 14.22887 13.90798 0.095820 -0.018466 0.010955
6.68429 5.30135 7.98308 0.061365 0.039512 -0.053190
4.56891 5.43392 13.79237 -0.056901 -0.007841 0.007135
6.66306 13.86336 7.78351 0.031446 -0.011385 -0.127947
8.10419 5.29790 7.98291 -0.029862 0.009622 -0.003418
6.03017 14.22068 13.91563 0.123431 -0.110440 -0.095143
4.54509 14.44637 8.90038 -0.025469 0.027189 0.009338
6.69273 4.82035 12.71814 -0.056996 0.013653 0.053931
8.10605 14.68848 12.66715 -0.026732 0.067388 0.156902
5.98170 4.73718 9.08381 -0.042523 -0.029271 0.080338
8.11061 4.82231 12.71927 0.035127 -0.018952 -0.032611
5.97985 14.40189 8.93383 -0.012177 -0.050905 -0.032248
4.56307 4.73756 9.08368 -0.034155 -0.012092 0.052077
6.71027 14.43479 12.64788 0.059501 0.119861 0.079999
8.09065 14.73631 10.14279 0.052444 -0.111700 -0.054885
5.98408 4.48871 11.52809 0.052424 -0.010786 -0.053871
4.59268 14.79258 11.39979 0.032594 0.014276 -0.015069
6.68950 4.45831 10.29084 -0.036074 0.008694 -0.035964
4.56566 4.48850 11.52755 -0.037953 -0.004261 -0.003453
6.70007 14.56799 10.17006 0.053426 -0.067604 0.103011
8.10789 4.45718 10.29044 -0.035950 -0.010011 0.058916
6.00505 14.59179 11.42591 0.064818 -0.062305 0.020315
12.34675 9.52356 5.80359 0.020585 0.005668 0.014872
10.24121 9.71557 15.92015 0.008969 0.030490 -0.029430
8.82035 9.72991 15.89049 -0.037268 0.004978 0.004984
10.92946 9.52864 5.79916 0.018005 -0.019221 0.011664
8.80780 10.76212 5.91806 0.024006 -0.017870 0.005889
10.94776 8.48257 15.80015 -0.040956 0.020106 -0.016300
12.37881 10.93630 15.75901 0.008357 -0.031331 -0.055956
10.22647 8.29812 5.93216 -0.010648 0.006933 0.017764
12.36839 8.48267 15.80277 -0.027953 0.012520 -0.000086
10.22462 10.76085 5.94546 0.041566 -0.108515 -0.011955
8.80673 8.30025 5.92189 0.019500 0.002837 0.030347
10.95862 10.93413 15.75673 -0.031834 0.017062 -0.021091
12.34719 11.92073 6.37828 0.060368 -0.130995 -0.022620
10.23826 7.32259 15.37291 0.006984 -0.006892 0.004573
8.83972 12.13014 15.37418 0.009796 0.024769 -0.000140
10.93248 7.13300 6.35760 -0.032688 0.030051 0.002630
8.81822 7.32936 15.35699 -0.042378 0.048260 0.015348
10.92978 11.92310 6.37422 -0.035085 0.017764 0.029054
12.34962 7.12905 6.35952 0.005283 0.021985 0.000806
10.25366 12.08944 15.31430 0.026904 -0.049935 0.068152
8.80694 13.00258 6.93971 -0.037964 -0.017293 0.013031
10.94328 6.28491 14.69806 0.031516 -0.016070 -0.002241
12.37565 13.08411 14.59667 0.158220 -0.110923 0.041223
10.22682 6.10910 7.05345 0.008079 0.021811 -0.001268
12.36355 6.28550 14.69876 -0.012799 -0.007133 -0.003850
10.22432 12.98698 7.00312 -0.026252 0.036055 0.009616
8.80857 6.11377 7.05257 -0.027222 0.044957 -0.015479
10.97540 13.08928 14.60920 -0.048248 -0.068987 -0.002224
12.33899 13.90341 7.83565 0.005351 0.002063 -0.043003
10.23695 5.43672 13.79619 0.014975 -0.017963 -0.022102
8.84825 14.09780 13.80413 -0.022787 0.005750 -0.141997
10.93404 5.28950 7.98081 -0.003519 0.025033 -0.027112
8.81876 5.43434 13.79360 -0.028106 0.014106 0.034546
10.92578 13.91174 7.83491 -0.048730 0.018874 -0.039100
12.35337 5.28642 7.98120 0.019807 -0.008744 0.024211
10.26522 13.98961 13.72916 -0.073317 -0.109629 -0.134875
8.76123 14.65494 8.86522 -0.025316 -0.044879 -0.096485
10.94183 4.82554 12.71900 0.019993 0.015152 0.041419
12.36715 14.52901 12.58026 -0.013091 0.135023 0.025885
10.23004 4.72784 9.08296 -0.006411 -0.025091 0.082311
12.36075 4.82647 12.71981 -0.009524 0.003314 0.017136
10.23133 14.77291 8.81487 0.027443 -0.063055 -0.031032
8.81148 4.73110 9.08438 0.026010 0.025826 -0.079992
10.93843 14.58498 12.58083 0.080042 0.006410 -0.077054
12.35030 15.03367 10.10425 0.007308 -0.383159 0.107629
10.23516 4.49023 11.52833 -0.066141 -0.004163 -0.014314
8.77016 15.04211 11.38183 -0.029516 -0.239588 0.020548
10.93833 4.45414 10.29143 0.022313 0.010740 -0.052403
8.81497 4.48893 11.52710 0.041251 0.003468 0.008089
10.92583 15.03255 10.09824 -0.049210 0.018943 -0.010695
12.35765 4.45307 10.29205 -0.038340 0.004555 0.006025
10.23298 15.03328 11.39062 0.107069 0.072068 0.087223
16.58772 9.51800 5.78107 -0.010473 0.016538 0.000399
14.50018 9.72561 15.89801 -0.073611 -0.022100 -0.007879
13.08083 9.71135 15.92720 0.038299 0.091957 -0.053288
15.17104 9.52067 5.79558 0.011288 0.103888 0.007463
13.04941 10.75281 5.95775 0.041117 -0.036155 0.016971
15.20243 8.49780 15.76576 0.040490 -0.052599 0.016376
16.62246 10.95611 15.67613 -0.075356 0.033894 -0.035388
14.47095 8.29246 5.93631 -0.024506 -0.013480 -0.004619
16.62148 8.50376 15.75097 -0.078641 -0.023997 0.006583
14.46452 10.75203 5.95539 0.009831 -0.042755 0.021691
13.05339 8.29275 5.93844 -0.069899 0.064149 -0.000277
15.20554 10.95211 15.69988 -0.012200 0.059101 -0.043746
16.58637 11.91102 6.36361 -0.007589 -0.054657 0.020127
14.49172 7.32771 15.36532 -0.009170 0.019492 0.028750
13.08950 12.08273 15.29272 -0.031927 0.006033 -0.052873
15.18000 7.13053 6.35655 -0.043017 -0.056532 0.030470
13.07146 7.32127 15.37593 0.051316 -0.048714 -0.004654
15.16785 11.91632 6.38094 -0.003485 -0.018313 0.017927
16.59700 7.13066 6.35245 0.010510 -0.088455 0.049325
14.50603 12.10347 15.25490 -0.037665 -0.054748 0.028524
13.05224 12.97222 7.01922 0.024201 0.020524 0.046900
15.19469 6.29022 14.69085 0.071687 -0.038320 -0.025445
16.61417 13.13756 14.52446 0.005948 -0.011213 0.041335
14.47557 6.10502 7.05308 0.063256 -0.007757 0.026822
16.61552 6.29200 14.68737 -0.057434 -0.022508 -0.004184
14.46798 12.97111 7.03415 0.088462 -0.016196 0.004307
13.05796 6.10368 7.05348 -0.025425 0.038607 -0.026351
15.20490 13.13761 14.54475 -0.083953 -0.082204 -0.031841
16.59874 13.85492 7.89630 -0.032555 0.003529 -0.025171
14.48700 5.43725 13.79526 0.000735 0.012336 0.015351
13.08275 13.95141 13.68484 -0.141729 0.177575 0.067240
15.18425 5.28802 7.98195 0.062090 0.016413 0.000124
13.06822 5.43750 13.79632 -0.013184 -0.006989 -0.003135
15.18028 13.88256 7.88543 0.036860 -0.009410 0.008898
16.60576 5.29095 7.98381 -0.043045 0.070035 -0.075154
14.50781 13.99459 13.64981 0.001158 -0.131469 -0.017194
13.04444 14.67333 8.85196 -0.002414 -0.043855 -0.058726
15.19098 4.82366 12.71917 0.070489 -0.001689 0.008727
16.60831 14.65933 12.56731 0.008245 -0.050903 0.020135
14.48118 4.72404 9.08548 -0.033606 0.021941 -0.051170
16.61105 4.82199 12.71828 -0.076046 0.039326 0.104856
14.48189 14.63001 8.88093 -0.011536 -0.005436 0.028004
13.06160 4.72355 9.08329 0.029048 -0.003014 0.014699
15.20224 14.65377 12.57881 -0.050835 -0.110249 -0.023884
16.61687 15.01116 10.10482 -0.057999 0.035617 0.041456
14.48543 4.48941 11.52820 -0.094603 -0.001584 0.041367
13.05879 15.07617 11.40855 0.000351 -0.102638 0.020753
15.18942 4.45362 10.29277 0.010287 -0.004858 -0.043057
13.06461 4.48970 11.52868 0.045449 -0.000695 -0.035023
15.17615 15.11536 10.08338 0.000977 0.134018 0.025289
16.60805 4.45560 10.29364 -0.024372 -0.008600 -0.062757
14.49877 15.09177 11.39132 -0.062004 -0.020499 -0.040442
7.49867 17.79465 9.09424 -0.089661 0.074619 -0.076287
9.71982 18.25529 9.59296 -0.099120 0.074289 -0.220542
8.30357 17.21730 11.27656 -0.129139 -0.043066 0.126836
4.23316 15.77787 15.25381 -0.181819 0.152003 -0.226693
8.27975 16.84068 13.62509 -0.066058 0.102763 -0.043655
6.19923 18.00111 13.02714 0.195894 -0.055828 0.131183
3.38853 16.90511 9.84609 -0.068846 0.119195 -0.054268
5.13374 18.54442 9.14692 0.034674 0.089815 0.025856
4.33826 18.81249 11.32972 0.016782 -0.006028 0.140515
5.59357 16.74049 10.93870 0.046604 0.057636 -0.130634
4.04547 16.83604 13.15521 0.176097 0.179688 -0.100826
10.59760 16.90025 12.32417 -0.157096 0.003774 -0.005291
11.87239 17.04685 9.91672 0.117465 0.042141 -0.001327
2.15053 17.11411 11.93930 -0.063181 0.007807 -0.175362
8.23100 16.15474 7.42038 -0.202097 0.045313 0.106976
5.66813 16.32733 8.13177 0.183037 -0.020451 0.161481
10.47717 16.66914 7.82240 -0.055002 0.057067 0.106854
12.96928 16.45377 7.76758 -0.069765 -0.020284 -0.013569
6.49364 16.09120 15.01924 -0.173922 0.135035 0.133627
13.08610 17.10955 12.00293 0.135142 -0.137398 0.136775
9.78018 15.62202 14.96549 0.024075 0.141105 -0.104134
12.30700 16.01894 14.02877 -0.098997 0.019578 0.356992
7.87784 14.82812 16.30601 0.121182 -0.093626 -0.157155
14.37433 17.19511 9.96123 -0.104729 -0.063875 -0.352291
-----------------------------------------------------------------------------------
total drift: 0.069779 0.111753 0.086017
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2066.6879574420 eV
energy without entropy= -2066.7533462702 energy(sigma->0) = -2066.70975372
d Force = 0.8150929E-01[ 0.342E-01, 0.129E+00] d Energy = 0.8190739E-01-0.398E-03
d Force = 0.5536563E+01[ 0.578E+01, 0.529E+01] d Ewald = 0.5538305E+01-0.174E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.081907 1 .order -0.081509 -0.128832 -0.034187
(g-gl).g = 0.261E+00 g.g = 0.297E+00 gl.gl = 0.398E+00
g(Force) = 0.297E+00 g(Stress)= 0.000E+00 ortho = 0.434E-02
gamma = 0.65584
trial = 0.43019
opt step = 0.58046 (harmonic = 0.58558) maximal distance =0.03632270
next E = -2066.693946 (d E = -0.08790)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.3679196E-02 (-0.2948889E+00)
number of electron 1023.9999605 magnetization
augmentation part 87.7999316 magnetization
free energy = -0.206669162723E+04 energy without entropy= -0.206675750946E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.9673235E-02 (-0.5164910E-02)
number of electron 1023.9999605 magnetization
augmentation part 87.8015327 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1986
0.1986
free energy = -0.206670130046E+04 energy without entropy= -0.206676199750E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.5896967E-02 (-0.2031974E-02)
number of electron 1023.9999605 magnetization
augmentation part 87.7994746 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3996
0.6644 0.1348
free energy = -0.206669540349E+04 energy without entropy= -0.206676305500E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.4230011E-03 (-0.8638799E-03)
number of electron 1023.9999605 magnetization
augmentation part 87.8005751 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5796
1.4230 0.1949 0.1210
free energy = -0.206669582649E+04 energy without entropy= -0.206675756946E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.9069210E-03 (-0.7213151E-03)
number of electron 1023.9999605 magnetization
augmentation part 87.8006460 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6056
1.8123 0.3299 0.1645 0.1156
free energy = -0.206669491957E+04 energy without entropy= -0.206676279396E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.4978563E-03 (-0.3791905E-03)
number of electron 1023.9999605 magnetization
augmentation part 87.7995353 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7009
2.1938 0.8387 0.2106 0.1474 0.1140
free energy = -0.206669442172E+04 energy without entropy= -0.206675842220E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.3169431E-03 (-0.2159092E-03)
number of electron 1023.9999605 magnetization
augmentation part 87.7991145 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6538
2.3323 0.9401 0.2300 0.1707 0.1136 0.1359
free energy = -0.206669473866E+04 energy without entropy= -0.206675882759E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) : 0.5829128E-03 (-0.1604282E-03)
number of electron 1023.9999605 magnetization
augmentation part 87.7996484 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5919
2.3370 0.9448 0.2683 0.2086 0.1475 0.1127 0.1240
free energy = -0.206669415575E+04 energy without entropy= -0.206675892131E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) : 0.8481032E-04 (-0.2764135E-04)
number of electron 1023.9999605 magnetization
augmentation part 87.8006703 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6264
2.3707 0.9211 0.9211 0.2342 0.1855 0.1489 0.1115 0.1178
free energy = -0.206669407094E+04 energy without entropy= -0.206675917868E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.1641504E-04 (-0.6876611E-05)
number of electron 1023.9999605 magnetization
augmentation part 87.7993952 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6437
2.4286 1.1842 1.1842 0.2375 0.2136 0.1717 0.1454 0.1170 0.1111
free energy = -0.206669408735E+04 energy without entropy= -0.206675884950E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) : 0.1747016E-04 (-0.4244354E-05)
number of electron 1023.9999605 magnetization
augmentation part 87.7993833 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6290
2.4530 1.2371 1.2371 0.3824 0.2481 0.1961 0.1636 0.1453 0.1166 0.1108
free energy = -0.206669406988E+04 energy without entropy= -0.206675903015E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.1343738E-05 (-0.1199238E-05)
number of electron 1023.9999605 magnetization
augmentation part 87.7993833 magnetization
free energy = -0.206669407123E+04 energy without entropy= -0.206675898255E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
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166 -57.8603 167 -57.8400 168 -57.8181 169 -57.8560 170 -57.8368
171 -57.8526 172 -57.8329 173 -57.8449 174 -57.8665 175 -57.8377
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206 -58.2744 207 -57.8187 208 -58.5110 209 -70.7486 210 -70.4595
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231 -70.3597 232 -70.0945
E-fermi : -2.2739 XC(G=0): -2.7053 alpha+bet : -2.4308
Fermi energy: -2.2738879978
k-point 1 : 0.0000 0.0000 0.0000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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13.558 18.028 0.000 0.000 0.000 -0.000 -0.001 -0.000
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 515.47584 515.47584 515.47584
Ewald 291410.81606-87835.56571 58107.81842 -644.62601 1633.65691 -700.66276
Hartree290562.36618-70016.99982 77707.87837 -551.19502 1488.44760 -623.72033
E(xc) -4000.06516 -4045.41777 -4058.46082 -0.34521 1.77900 -0.84688
Local ************145279.99452************ 1187.52943 -3102.42929 1327.75552
n-local -523.45587 -578.98058 -517.66526 -2.37742 -16.15684 -2.98140
augment 1000.49028 1036.88046 1022.47498 4.64179 3.72666 3.28871
Kinetic 14850.62092 15621.39857 15729.57986 5.85230 -8.75333 -2.15146
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 63.3133545 -23.2144785 -28.1168534 -0.5201301 0.2707074 0.6813923
in kB 9.0409288 -3.3149475 -4.0149898 -0.0742728 0.0386561 0.0973005
external PRESSURE = 0.5703305 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 11220.00
direct lattice vectors reciprocal lattice vectors
17.000000000 0.000000000 0.000000000 0.058823529 0.000000000 0.000000000
0.000000000 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000
0.000000000 0.000000000 22.000000000 0.000000000 0.000000000 0.045454545
length of vectors
17.000000000 30.000000000 22.000000000 0.058823529 0.033333333 0.045454545
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.846E+00 0.470E+03 -.507E+02 0.960E+00 -.470E+03 0.507E+02 -.148E-02 0.220E+00 -.514E-01 -.268E-03 -.530E-03 0.227E-03
-.101E+03 -.283E+03 0.952E+02 0.102E+03 0.282E+03 -.955E+02 -.836E+00 0.750E+00 0.345E+00 -.341E-02 0.196E-04 -.103E-02
-.146E+01 0.471E+03 0.391E+02 0.136E+01 -.471E+03 -.392E+02 0.366E-01 0.223E+00 -.217E-01 0.145E-03 -.621E-03 0.829E-04
-.130E+03 -.252E+03 -.673E+02 0.130E+03 0.249E+03 0.675E+02 -.834E+00 0.256E+01 -.275E+00 -.390E-02 -.537E-03 -.125E-02
0.940E+01 -.131E+04 0.538E+03 -.951E+01 0.130E+04 -.538E+03 0.784E-01 0.217E+01 -.408E+00 0.299E-01 0.362E-02 0.157E-01
-.167E+03 -.148E+04 0.304E+03 0.165E+03 0.148E+04 -.304E+03 0.129E+01 0.706E+01 0.271E+00 0.952E-02 -.103E-01 0.216E-03
-.479E+02 -.122E+04 -.779E+02 0.490E+02 0.122E+04 0.780E+02 -.118E+01 -.885E+00 0.745E-02 0.159E-01 0.102E-01 -.728E-02
0.356E+03 -.822E+03 -.109E+04 -.351E+03 0.823E+03 0.108E+04 -.546E+01 -.317E+00 0.751E+01 0.833E-03 0.740E-03 0.958E-02
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0.143E+02 -.142E+04 -.533E+03 -.158E+02 0.141E+04 0.530E+03 0.172E+01 0.577E+01 0.287E+01 0.751E-02 0.107E-01 -.110E-01
0.445E+03 -.108E+04 0.528E+03 -.441E+03 0.108E+04 -.524E+03 -.347E+01 -.133E+01 -.441E+01 0.131E-01 0.561E-02 -.283E-02
0.192E+03 -.141E+04 0.606E+03 -.191E+03 0.140E+04 -.601E+03 -.759E+00 0.836E+01 -.531E+01 0.571E-02 0.165E-01 0.101E-01
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0.304E+03 -.111E+04 -.611E+03 -.304E+03 0.111E+04 0.611E+03 -.667E+00 -.218E+00 0.500E+00 0.186E-01 0.786E-02 0.130E-01
-.166E+03 -.127E+04 -.399E+03 0.166E+03 0.127E+04 0.398E+03 -.778E+00 0.163E+01 0.130E+01 -.110E-01 0.873E-02 -.211E-01
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0.509E+03 -.124E+04 -.253E+03 -.501E+03 0.123E+04 0.250E+03 -.754E+01 0.186E+01 0.242E+01 0.209E-02 0.510E-02 0.409E-02
0.409E+02 -.858E+03 0.106E+04 -.399E+02 0.859E+03 -.106E+04 -.117E+01 -.794E+00 -.616E+01 0.335E-01 0.509E-02 0.410E-02
0.224E+03 -.879E+03 0.950E+03 -.222E+03 0.882E+03 -.945E+03 -.196E+01 -.284E+01 -.490E+01 0.953E-02 0.220E-02 -.126E-02
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-.295E+03 -.103E+04 0.938E+03 0.290E+03 0.103E+04 -.930E+03 0.414E+01 0.511E+00 -.758E+01 -.271E-01 0.663E-02 0.534E-02
0.857E+02 -.957E+03 -.962E+03 -.862E+02 0.955E+03 0.961E+03 0.345E+00 0.145E+01 0.732E+00 0.153E-02 0.474E-02 0.631E-02
-.358E+03 -.134E+04 -.405E+03 0.354E+03 0.134E+04 0.402E+03 0.398E+01 0.356E+01 0.343E+01 -.162E-01 0.403E-02 -.701E-02
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-.318E+03 -.101E+04 -.930E+03 0.314E+03 0.101E+04 0.924E+03 0.331E+01 0.401E+00 0.649E+01 -.382E-02 0.351E-02 -.595E-02
-.432E+02 -.549E+03 -.125E+04 0.441E+02 0.551E+03 0.125E+04 -.870E+00 -.232E+01 0.764E+01 -.157E-03 -.271E-02 0.825E-02
-.404E+03 -.132E+04 0.264E+03 0.397E+03 0.131E+04 -.263E+03 0.679E+01 0.231E+01 -.132E+01 -.105E-01 0.370E-02 0.166E-02
-----------------------------------------------------------------------------------------------
-.197E+01 -.124E+03 -.119E+02 0.279E-11 0.432E-11 0.966E-12 0.196E+01 0.124E+03 0.120E+02 0.795E-01 0.115E+00 0.146E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84380 9.51507 5.72709 -0.042375 -0.112895 0.023649
1.74206 9.74100 15.83372 -0.068878 0.089631 0.016713
0.32401 9.73601 15.85170 0.166015 -0.072505 -0.019771
2.42036 9.51376 5.73854 0.034043 0.056940 0.015517
0.28963 10.74881 5.92151 0.029799 0.058801 0.045437
2.44699 8.51375 15.72808 0.140799 -0.082545 -0.020689
3.85896 10.97553 15.67692 -0.052254 0.068064 0.021882
1.71823 8.28681 5.90303 -0.001438 -0.050562 0.026596
3.86580 8.51648 15.71700 -0.070317 0.120105 0.036448
1.70913 10.74291 5.89377 -0.060106 -0.140261 -0.020165
0.29645 8.28899 5.91672 0.115361 0.114048 -0.038475
2.43909 10.96733 15.65971 0.132260 -0.047698 0.067934
3.83402 11.89894 6.29388 -0.061506 -0.040188 -0.054783
1.74439 7.33993 15.34309 -0.199887 -0.037276 -0.002523
0.31548 12.10821 15.21317 0.209752 0.043229 0.000166
2.42907 7.12936 6.34173 0.083604 0.075792 -0.035061
0.32327 7.33600 15.34813 0.125074 -0.071202 -0.004283
2.41291 11.89911 6.31270 0.047631 0.120077 0.056788
3.85064 7.13069 6.33987 -0.051040 0.040394 -0.013839
1.73406 12.12250 15.22309 -0.204857 -0.013117 0.026392
0.29058 12.95105 7.02908 0.085021 0.042821 0.027520
2.44481 6.29448 14.68330 0.081353 -0.089920 -0.055535
3.84635 13.23323 14.69445 -0.040764 -0.024264 0.018869
1.72855 6.11179 7.05038 -0.109040 0.011519 -0.008884
3.86419 6.29372 14.68233 -0.008240 -0.028217 -0.023343
1.70930 12.93000 7.00492 -0.075513 0.005715 0.004965
0.30870 6.10993 7.05031 -0.024345 -0.057960 0.079276
2.43073 13.18561 14.58974 0.044053 -0.038461 0.044987
3.82833 13.77433 7.85671 -0.054559 -0.018037 0.060797
1.73879 5.43542 13.79310 -0.129906 0.019361 0.041654
0.31309 14.00521 13.63472 0.090797 0.055976 -0.055466
2.43595 5.29925 7.98164 0.010190 -0.038869 0.074929
0.31741 5.43557 13.79428 0.141788 -0.051758 -0.074381
2.41732 13.78239 7.88522 0.123074 0.022280 0.030620
3.85639 5.30250 7.98179 -0.070668 -0.054148 0.078772
1.72356 14.03951 13.67727 -0.035749 -0.020152 -0.038226
0.30957 14.53801 8.93684 -0.005078 -0.013051 -0.023811
2.44187 4.82111 12.71832 0.015385 0.013200 0.054970
3.88145 14.75876 12.68325 -0.063576 0.017333 -0.207670
1.73187 4.73306 9.08601 0.015388 0.038090 -0.081555
3.86005 4.82116 12.71946 0.072979 -0.034503 -0.055997
1.72017 14.46327 8.93570 0.027014 0.026839 0.068616
0.31264 4.72999 9.08587 0.054743 -0.006357 0.008930
2.42657 14.72100 12.63698 0.065678 -0.047692 0.022941
3.85603 14.78352 10.13296 0.026309 0.189147 -0.059600
1.73441 4.48882 11.52937 -0.015325 -0.020223 -0.093955
0.30512 15.03717 11.36551 -0.011354 -0.029501 0.075786
2.43998 4.45747 10.29184 -0.061550 -0.000970 0.021957
0.31412 4.48876 11.52774 0.111061 -0.015311 0.022531
2.43585 14.87194 10.10698 0.007992 0.055894 -0.007489
3.85662 4.45819 10.29236 0.122222 0.020332 -0.118210
1.74322 15.06335 11.39144 0.009598 -0.044772 -0.004657
8.10279 9.53056 5.76661 -0.006311 -0.054380 0.014038
5.98817 9.74894 15.84250 -0.012695 0.030345 0.025008
4.56660 9.74971 15.82490 0.058806 -0.050849 0.081598
6.68154 9.52301 5.74055 -0.010507 0.026241 0.037554
4.54911 10.74449 5.85965 0.018217 0.026362 0.009978
6.69250 8.51486 15.72790 0.001993 -0.009239 0.026444
8.11875 10.96867 15.74568 0.091017 0.017349 -0.020447
5.97738 8.29320 5.89600 -0.078972 -0.016473 0.024278
8.11035 8.50364 15.74888 0.092503 0.057885 0.009786
5.97185 10.75484 5.86212 -0.012949 -0.076903 0.016772
4.55317 8.28673 5.88966 0.079463 0.050540 0.007940
6.69107 10.97944 15.73471 -0.039708 -0.032934 -0.054613
8.10378 11.94132 6.30524 -0.038151 -0.019697 0.015810
5.98838 7.34401 15.33543 0.023954 -0.078823 -0.049245
4.55695 12.16374 15.32480 0.126344 -0.107372 -0.008886
6.68351 7.13594 6.34547 -0.006709 0.042251 -0.007246
4.57045 7.34221 15.33425 0.018308 -0.020175 -0.037991
6.67391 11.92659 6.27395 0.028018 0.097042 0.065860
8.10195 7.13762 6.34975 -0.013685 -0.045010 0.051908
5.98272 12.16548 15.37418 -0.027267 0.114139 -0.013358
4.53531 12.93138 6.96103 0.054515 0.085203 0.077605
6.69433 6.29010 14.68308 -0.085347 0.091221 0.050104
8.13855 13.28792 14.82837 0.033030 0.137809 -0.090510
5.97792 6.11767 7.05142 0.006810 0.011584 -0.001561
8.11118 6.28900 14.68753 0.098405 -0.034173 -0.033623
5.96044 12.96085 6.93097 -0.046616 0.024355 -0.027812
4.55890 6.11576 7.05066 0.031299 0.079214 -0.074474
6.70262 13.27412 14.83054 0.014507 0.173461 0.135639
8.09183 13.94714 7.76132 -0.003011 -0.088618 -0.082962
5.98496 5.43370 13.79385 0.152584 -0.055145 -0.081776
4.55051 14.22871 13.90774 0.102584 -0.052628 0.040478
6.68400 5.30121 7.98323 0.103447 0.062311 -0.093134
4.56936 5.43348 13.79248 -0.108401 0.003806 0.017061
6.66263 13.86440 7.78354 0.030331 -0.027246 -0.138724
8.10437 5.29805 7.98248 -0.048820 -0.002505 0.019027
6.03059 14.22378 13.91754 0.104671 -0.144748 -0.109175
4.54465 14.44526 8.90116 0.006926 0.040559 0.011272
6.69326 4.81983 12.71783 -0.114764 0.038769 0.104977
8.10573 14.68796 12.66585 0.012129 0.060948 0.187641
5.98223 4.73735 9.08294 -0.080441 -0.054045 0.147531
8.11070 4.82226 12.71979 0.037232 -0.041279 -0.081272
5.97981 14.40260 8.93428 -0.029447 -0.066907 -0.024656
4.56317 4.73729 9.08385 -0.039237 -0.002690 0.035555
6.71006 14.43535 12.64824 0.074480 0.108456 0.088367
8.09112 14.73467 10.14230 0.033318 -0.113419 -0.048790
5.98343 4.48849 11.52842 0.114838 -0.014164 -0.085667
4.59279 14.79091 11.39955 0.042865 0.033178 0.023315
6.68930 4.45805 10.29098 -0.017712 0.014340 -0.058735
4.56624 4.48820 11.52684 -0.107511 0.007386 0.071025
6.70020 14.56650 10.17043 0.072155 -0.059938 0.120647
8.10839 4.45706 10.28979 -0.080590 -0.016211 0.118336
6.00549 14.59002 11.42697 0.040353 -0.047200 -0.040560
12.34621 9.52442 5.80360 0.053493 -0.023050 0.016643
10.24063 9.71530 15.91981 0.061148 0.037229 -0.025324
8.82067 9.73052 15.89096 -0.082930 -0.020955 0.000818
10.92914 9.52897 5.79939 0.025570 -0.016603 0.008766
8.80794 10.76215 5.91858 0.016285 -0.006050 0.010222
10.94792 8.48221 15.80032 -0.045778 0.022773 -0.017663
12.37912 10.93705 15.75789 -0.005887 -0.102312 -0.034516
10.22613 8.29896 5.93229 -0.000386 -0.030423 0.027103
12.36898 8.48174 15.80311 -0.057308 0.066659 0.009327
10.22477 10.76093 5.94609 0.032501 -0.121669 -0.021467
8.80650 8.30044 5.92244 0.022575 0.033571 0.019501
10.95840 10.93375 15.75621 -0.034707 0.053815 -0.029340
12.34736 11.92080 6.37893 0.069394 -0.151315 -0.034117
10.23834 7.32241 15.37328 0.019661 -0.010617 0.001803
8.83942 12.13124 15.37419 0.029143 -0.016963 0.016222
10.93256 7.13330 6.35765 -0.057080 0.035425 0.003742
8.81867 7.32915 15.35722 -0.082982 0.066409 0.018786
10.93054 11.92202 6.37441 -0.076832 0.073289 0.052914
12.34947 7.12959 6.35935 0.020442 0.002525 0.012661
10.25349 12.09048 15.31445 0.035436 -0.110865 0.089752
8.80657 13.00216 6.94030 -0.015977 -0.011389 0.008684
10.94347 6.28462 14.69826 0.017760 -0.004623 0.010551
12.37467 13.08432 14.59542 0.254375 -0.152221 0.085803
10.22648 6.10909 7.05357 0.031206 0.038133 -0.014632
12.36312 6.28533 14.69910 0.021117 -0.009936 -0.007724
10.22433 12.98639 7.00337 -0.009323 0.037664 0.008876
8.80854 6.11405 7.05234 -0.029949 0.041891 -0.011459
10.97630 13.08884 14.60958 -0.108068 -0.039625 -0.030711
12.33960 13.90350 7.83697 0.002268 -0.032035 -0.100699
10.23718 5.43680 13.79682 -0.001402 -0.049756 -0.067085
8.84887 14.09991 13.80491 -0.004354 -0.041072 -0.163741
10.93408 5.28945 7.98085 -0.015226 0.034508 -0.044058
8.81870 5.43353 13.79313 -0.020238 0.063035 0.099289
10.92611 13.91191 7.83481 -0.053280 -0.004514 -0.051608
12.35292 5.28633 7.98120 0.056922 -0.000571 0.015213
10.26680 13.98858 13.72852 -0.144874 -0.091089 -0.137978
8.76078 14.65355 8.86443 -0.008225 -0.023009 -0.086877
10.94156 4.82518 12.71871 0.052056 0.032651 0.080301
12.36657 14.53421 12.58228 0.047000 0.064245 -0.009485
10.23023 4.72798 9.08223 -0.020225 -0.045120 0.142501
12.36117 4.82628 12.71983 -0.049883 0.004470 0.021508
10.23095 14.77152 8.81414 0.032075 -0.036323 -0.003137
8.81124 4.73089 9.08470 0.057484 0.045229 -0.137954
10.93857 14.58347 12.57969 0.064564 0.030578 -0.071222
12.34986 15.03138 10.10377 0.055592 -0.368921 0.149841
10.23565 4.49007 11.52827 -0.113973 -0.005423 -0.005916
8.77124 15.03929 11.38094 -0.079524 -0.224110 0.020824
10.93820 4.45395 10.29188 0.046204 0.017096 -0.107520
8.81485 4.48874 11.52725 0.062900 0.003025 -0.005019
10.92630 15.03161 10.09820 -0.094153 0.014999 -0.039800
12.35812 4.45297 10.29186 -0.086376 0.001431 0.023850
10.23267 15.03265 11.39018 0.148028 0.072102 0.098879
16.58827 9.51887 5.78113 -0.053525 -0.035840 -0.000149
14.50083 9.72510 15.89812 -0.130987 -0.004177 -0.004761
13.08108 9.71103 15.92729 0.034631 0.109817 -0.059919
15.17093 9.52062 5.79559 0.019962 0.128525 0.010507
13.04951 10.75320 5.95812 0.030927 -0.040262 0.014484
15.20189 8.49783 15.76628 0.100337 -0.095407 0.007119
16.62323 10.95545 15.67575 -0.163462 0.054792 -0.038406
14.47058 8.29234 5.93632 0.003443 0.003614 -0.008136
16.62199 8.50321 15.75117 -0.148070 -0.017694 0.008167
14.46444 10.75273 5.95602 0.013925 -0.104718 0.004768
13.05350 8.29303 5.93839 -0.101156 0.081766 -0.002714
15.20505 10.95128 15.69946 0.040533 0.095339 -0.049735
16.58636 11.91072 6.36457 -0.005594 -0.070588 0.007788
14.49177 7.32735 15.36556 -0.016248 0.034580 0.036797
13.08947 12.08261 15.29225 -0.026789 0.044966 -0.082294
15.18018 7.13064 6.35654 -0.069637 -0.041239 0.019221
13.07149 7.32129 15.37644 0.055374 -0.088777 -0.021614
15.16789 11.91548 6.38161 0.006222 0.022570 0.032299
16.59664 7.13134 6.35211 0.025841 -0.117212 0.063202
14.50639 12.10358 15.25412 -0.062405 -0.099654 0.053512
13.05254 12.97127 7.01968 0.019305 0.069795 0.079750
15.19443 6.29027 14.69112 0.102911 -0.061412 -0.044102
16.61352 13.13831 14.52452 0.019553 -0.054246 0.069282
14.47531 6.10560 7.05257 0.085057 -0.030227 0.044413
16.61603 6.29139 14.68697 -0.122730 0.019684 0.038048
14.46810 12.97071 7.03476 0.097187 -0.024149 0.003716
13.05839 6.10371 7.05336 -0.073260 0.048429 -0.029512
15.20490 13.13704 14.54448 -0.115277 -0.052544 -0.061193
16.59897 13.85512 7.89682 -0.040292 -0.008590 -0.037597
14.48722 5.43683 13.79505 -0.032614 0.034934 0.046263
13.08294 13.95156 13.68527 -0.195006 0.201781 0.026519
15.18396 5.28829 7.98128 0.079930 -0.007702 0.043583
13.06815 5.43726 13.79646 -0.008244 -0.001391 0.002078
15.18087 13.88217 7.88577 0.010346 0.003090 0.025926
16.60611 5.29056 7.98416 -0.080406 0.111123 -0.134949
14.50683 13.99297 13.64826 0.054713 -0.136923 0.021917
13.04499 14.67256 8.85250 -0.003460 -0.051708 -0.053003
15.18997 4.82355 12.71941 0.169050 -0.014510 -0.017684
16.60755 14.65966 12.56734 0.067844 -0.068792 0.047029
14.48145 4.72365 9.08599 -0.065102 0.045609 -0.108675
16.61196 4.82165 12.71809 -0.172178 0.049733 0.128710
14.48230 14.63000 8.88170 -0.016219 -0.010299 0.008810
13.06123 4.72339 9.08331 0.059152 -0.000999 0.007971
15.20245 14.65273 12.57855 -0.088878 -0.105765 -0.024080
16.61686 15.01117 10.10507 -0.074290 0.055845 0.050893
14.48607 4.48920 11.52791 -0.170551 -0.000151 0.069036
13.05962 15.07590 11.40791 -0.035323 -0.103078 0.037958
15.18893 4.45343 10.29282 0.066529 -0.008072 -0.044175
13.06401 4.48960 11.52882 0.112427 -0.004491 -0.049393
15.17536 15.11787 10.08365 0.044331 0.123238 0.021542
16.60821 4.45539 10.29375 -0.055529 -0.007015 -0.090405
14.49919 15.09159 11.39205 -0.088378 -0.015838 -0.052059
7.49591 17.79546 9.09435 -0.001348 0.079839 -0.030727
9.72315 18.25546 9.59497 -0.146867 0.047124 -0.215461
8.30368 17.21762 11.27754 -0.129177 -0.017228 0.096878
4.22694 15.77758 15.24935 -0.177423 0.170065 -0.216307
8.27821 16.83735 13.62463 -0.085520 0.134572 -0.076728
6.20103 18.01052 13.02977 0.182063 -0.101024 0.107050
3.38466 16.90881 9.84457 -0.040553 0.103668 -0.008733
5.13707 18.54274 9.14820 0.004593 0.132659 0.014680
4.33966 18.81968 11.32837 0.023582 -0.049560 0.147468
5.58992 16.74206 10.94288 0.050134 0.055360 -0.163868
4.05100 16.83810 13.14781 0.093051 0.193241 -0.058418
10.59835 16.90163 12.32440 -0.152530 -0.023873 -0.018220
11.87244 17.04448 9.91484 0.123018 0.063156 0.024503
2.14849 17.11421 11.93885 -0.008724 -0.005059 -0.178222
8.22875 16.15592 7.42077 -0.180465 0.036760 0.108335
5.67150 16.32882 8.13516 0.160939 -0.040639 0.135226
10.47676 16.66977 7.82254 -0.065865 0.048089 0.101874
12.96982 16.45064 7.76548 -0.076962 -0.021091 -0.008945
6.48672 16.08694 15.01229 -0.135445 0.177859 0.172223
13.08937 17.10899 12.00164 0.129874 -0.142678 0.104915
9.78227 15.62366 14.96115 0.031617 0.140832 -0.080613
12.30700 16.01922 14.02994 -0.084041 0.063269 0.363387
7.87984 14.82907 16.30040 0.087817 -0.084519 -0.122187
14.37326 17.19644 9.95496 -0.108865 -0.063937 -0.337804
-----------------------------------------------------------------------------------
total drift: 0.069469 0.110575 0.083234
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2066.6940712259 eV
energy without entropy= -2066.7589825460 energy(sigma->0) = -2066.71570833
d Force = 0.6031315E-02[ 0.120E-03, 0.119E-01] d Energy = 0.6113784E-02-0.825E-04
d Force = 0.2050209E+01[ 0.208E+01, 0.202E+01] d Ewald = 0.2050287E+01-0.788E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.4029880E-01 (-0.1638148E+01)
number of electron 1023.9999605 magnetization
augmentation part 87.8010951 magnetization
free energy = -0.206673436868E+04 energy without entropy= -0.206680098023E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.5497789E-01 (-0.3016515E-01)
number of electron 1023.9999604 magnetization
augmentation part 87.8032317 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1932
0.1932
free energy = -0.206678934657E+04 energy without entropy= -0.206684643449E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.3425362E-01 (-0.1274112E-01)
number of electron 1023.9999605 magnetization
augmentation part 87.8027385 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4061
0.6750 0.1373
free energy = -0.206675509295E+04 energy without entropy= -0.206682536057E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.3424880E-02 (-0.5455252E-02)
number of electron 1023.9999605 magnetization
augmentation part 87.8021980 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5476
1.3303 0.1902 0.1224
free energy = -0.206675851783E+04 energy without entropy= -0.206681372039E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.5731055E-02 (-0.4683046E-02)
number of electron 1023.9999604 magnetization
augmentation part 87.8061948 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5777
1.6889 0.3456 0.1613 0.1149
free energy = -0.206675278678E+04 energy without entropy= -0.206682388137E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.2341917E-02 (-0.2154427E-02)
number of electron 1023.9999605 magnetization
augmentation part 87.8044918 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7047
2.1661 0.8885 0.2078 0.1476 0.1133
free energy = -0.206675044486E+04 energy without entropy= -0.206681243761E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.4162250E-03 (-0.7637185E-03)
number of electron 1023.9999605 magnetization
augmentation part 87.7938941 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6490
2.2791 0.9509 0.2292 0.1805 0.1131 0.1409
free energy = -0.206675086109E+04 energy without entropy= -0.206681218220E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.2273109E-02 (-0.4410827E-03)
number of electron 1023.9999605 magnetization
augmentation part 87.7996751 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5955
2.2866 0.9416 0.3267 0.2129 0.1128 0.1496 0.1386
free energy = -0.206674858798E+04 energy without entropy= -0.206681268741E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1352
total energy-change (2. order) : 0.1945971E-03 (-0.1303558E-03)
number of electron 1023.9999605 magnetization
augmentation part 87.8036398 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6426
2.3418 1.0028 1.0028 0.2285 0.1846 0.1468 0.1125 0.1213
free energy = -0.206674839338E+04 energy without entropy= -0.206681237661E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) :-0.4214704E-04 (-0.5303508E-04)
number of electron 1023.9999605 magnetization
augmentation part 87.8043538 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6359
2.4038 1.1642 1.1642 0.2312 0.2149 0.1695 0.1448 0.1123 0.1181
free energy = -0.206674843553E+04 energy without entropy= -0.206681233474E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) : 0.1504948E-03 (-0.2694245E-04)
number of electron 1023.9999605 magnetization
augmentation part 87.8041840 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6351
2.4379 1.2004 1.2004 0.5427 0.2390 0.1955 0.1624 0.1439 0.1120 0.1168
free energy = -0.206674828503E+04 energy without entropy= -0.206681213887E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.9609103E-05 (-0.7288398E-05)
number of electron 1023.9999605 magnetization
augmentation part 87.8041840 magnetization
free energy = -0.206674829464E+04 energy without entropy= -0.206681204135E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
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226 -70.1005 227 -70.9854 228 -70.6077 229 -70.5814 230 -70.1510
231 -70.3460 232 -70.0935
E-fermi : -2.2744 XC(G=0): -2.7059 alpha+bet : -2.4308
Fermi energy: -2.2743862115
k-point 1 : 0.0000 0.0000 0.0000
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 515.47584 515.47584 515.47584
Ewald 291410.96199-87750.35505 58011.05635 -658.75424 1633.37065 -705.57218
Hartree290555.34690-69936.33807 77624.87116 -558.17203 1482.26769 -625.31124
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Total 63.4716040 -23.6203015 -28.4495819 -0.7523472 0.5356787 0.4241489
in kB 9.0635263 -3.3728976 -4.0625022 -0.1074326 0.0764931 0.0605670
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VOLUME and BASIS-vectors are now :
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-----------------------------------------------------------------------------------------------
-.208E+01 -.124E+03 -.122E+02 -.364E-11 0.659E-11 0.171E-11 0.185E+01 0.123E+03 0.124E+02 0.300E+00 0.447E+00 -.118E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84311 9.51404 5.72836 0.033532 0.025755 0.010180
1.74030 9.74045 15.83377 0.145833 -0.028688 0.015134
0.32612 9.73364 15.85067 -0.101317 0.050631 -0.026298
2.42132 9.51568 5.73932 -0.018021 -0.073108 0.009616
0.29088 10.74970 5.92311 -0.045211 -0.038645 0.020182
2.44791 8.51103 15.72681 -0.015310 0.023068 0.003822
3.85879 10.97664 15.68021 0.067477 -0.049886 0.029113
1.71855 8.28778 5.90318 0.032901 -0.002424 0.006613
3.86460 8.51692 15.71665 0.040763 0.018324 0.023148
1.70861 10.74048 5.89451 0.034551 0.076253 0.029714
0.29840 8.29133 5.91608 -0.026363 -0.039507 0.011281
2.44126 10.96517 15.66233 -0.056624 0.049354 0.027266
3.83289 11.89839 6.29314 0.036626 0.065810 0.022649
1.74189 7.33809 15.34289 0.037838 -0.063298 -0.025753
0.31764 12.10874 15.21282 -0.045322 -0.033216 0.030961
2.42989 7.13143 6.34078 -0.019303 -0.018553 0.022483
0.32491 7.33397 15.34853 -0.104789 -0.026344 0.007879
2.41370 11.89991 6.31413 -0.060773 0.037096 0.019735
3.85016 7.13278 6.33895 0.026032 0.002895 0.007101
1.73127 12.12026 15.22370 0.064288 -0.032768 0.055999
0.29165 12.95114 7.03069 -0.002465 0.007384 -0.001805
2.44627 6.29230 14.68259 -0.066266 -0.015944 0.004078
3.84507 13.23137 14.69683 0.091218 0.012543 -0.029018
1.72661 6.11222 7.04975 0.036756 0.015555 0.009155
3.86387 6.29276 14.68186 0.024999 -0.008377 -0.009705
1.70876 12.93120 7.00607 0.033489 -0.000083 0.011565
0.30760 6.10957 7.05093 0.011924 0.013859 -0.000479
2.43165 13.18212 14.59160 -0.062066 0.019041 -0.009764
3.82785 13.77320 7.85972 0.014885 0.003386 0.030046
1.73707 5.43517 13.79362 0.038367 -0.024065 -0.011881
0.31384 14.00594 13.63548 0.020562 0.005165 -0.015464
2.43577 5.29865 7.98249 -0.006131 0.036470 -0.040972
0.31906 5.43484 13.79345 -0.052606 0.009128 0.018422
2.41976 13.78404 7.88602 -0.058236 0.003086 0.039340
3.85541 5.30142 7.98275 0.004932 0.036987 -0.031501
1.72402 14.03725 13.67679 0.012851 -0.066969 0.042126
0.30863 14.53851 8.93728 0.019477 0.012595 0.025497
2.44194 4.82102 12.71940 -0.000967 -0.015704 -0.024123
3.88054 14.75480 12.67947 0.037299 0.003198 -0.041063
1.73209 4.73329 9.08480 -0.013607 -0.001491 0.008999
3.86109 4.82014 12.71898 -0.035481 -0.008410 0.013670
1.72066 14.46531 8.93660 0.019684 0.011143 0.069256
0.31332 4.72982 9.08513 -0.025386 0.026639 -0.058302
2.42796 14.71477 12.63729 0.035038 0.005691 -0.049599
3.85756 14.78965 10.13199 -0.019226 0.153448 -0.010850
1.73418 4.48814 11.52814 0.035114 -0.001981 0.001867
0.30492 15.03766 11.36740 -0.000390 -0.030864 0.041040
2.43949 4.45709 10.29133 0.012921 0.005511 -0.027054
0.31570 4.48790 11.52795 -0.063201 0.002403 0.015812
2.43634 14.87227 10.10889 0.012970 0.085396 -0.039255
3.85834 4.45820 10.29070 -0.047370 -0.003340 0.015528
1.74396 15.06247 11.39356 -0.020533 -0.049318 -0.021976
8.10192 9.53052 5.76805 0.027409 -0.006859 0.017292
5.98812 9.74877 15.84447 -0.002510 0.003064 0.009818
4.56737 9.74871 15.82826 -0.016275 0.031001 0.058276
6.68085 9.52434 5.74242 0.001905 -0.023788 0.029780
4.54935 10.74428 5.86097 -0.033667 0.000980 0.000629
6.69211 8.51424 15.72880 0.066780 0.015239 0.025206
8.12052 10.97001 15.74690 -0.024172 0.017709 -0.039617
5.97587 8.29463 5.89635 0.033944 -0.021387 0.025658
8.11191 8.50506 15.74966 -0.062797 -0.000585 0.002792
5.97139 10.75400 5.86416 0.017650 0.045394 0.042828
4.55444 8.28895 5.88975 -0.027111 -0.031632 0.018712
6.69108 10.97876 15.73419 -0.002389 0.081515 -0.055446
8.10317 11.94084 6.30702 -0.020081 -0.032760 0.000955
5.98863 7.34357 15.33428 -0.007422 -0.010231 -0.002953
4.55932 12.16265 15.32610 0.055454 -0.044636 -0.006061
6.68358 7.13759 6.34500 -0.035624 0.009156 0.014353
4.57103 7.34183 15.33257 -0.041909 0.025377 -0.011364
6.67383 11.92821 6.27662 -0.019589 -0.006187 0.009947
8.10182 7.13789 6.35078 -0.018389 0.021565 0.010923
5.98402 12.16795 15.37506 0.004990 0.040504 0.037196
4.53506 12.93355 6.96265 -0.007365 -0.032584 0.002983
6.69358 6.29157 14.68385 0.038028 -0.033534 -0.037807
8.14057 13.29130 14.82740 0.049165 0.078292 -0.078555
5.97856 6.11818 7.05109 -0.006757 0.059750 -0.042579
8.11236 6.28824 14.68751 -0.018568 0.054305 0.035744
5.95895 12.96266 6.93146 -0.022374 -0.001740 -0.058527
4.55935 6.11759 7.04877 -0.041989 -0.015706 0.034878
6.70414 13.28312 14.83895 0.055251 0.087699 0.105012
8.09049 13.94426 7.75917 0.011512 -0.034856 -0.032905
5.98718 5.43254 13.79326 -0.058147 0.029076 0.033798
4.55192 14.22724 13.90818 0.008512 -0.047820 -0.026816
6.68574 5.30233 7.98144 -0.053114 -0.027970 0.054759
4.56781 5.43273 13.79307 0.069575 -0.032817 -0.034043
6.66247 13.86578 7.78052 -0.024754 0.011371 -0.035991
8.10364 5.29828 7.98209 0.034403 0.030768 -0.035443
6.03373 14.22647 13.91876 -0.046569 -0.144540 -0.062092
4.54397 14.44405 8.90289 0.061383 0.064748 -0.006175
6.69174 4.81971 12.71958 0.056462 -0.026422 -0.056123
8.10538 14.68833 12.66753 0.081767 0.079077 0.043427
5.98145 4.73645 9.08455 -0.018910 0.021226 -0.039945
8.11168 4.82125 12.71898 -0.045262 0.004458 0.030325
5.97910 14.40247 8.93458 0.047439 -0.089086 0.045593
4.56249 4.73672 9.08497 0.027011 0.022525 -0.055829
6.71133 14.43881 12.65087 0.018828 0.059180 0.023133
8.09276 14.72903 10.14029 0.015865 -0.119786 0.029393
5.98475 4.48775 11.52717 -0.038711 0.000062 0.023304
4.59397 14.78847 11.39960 0.050465 0.080861 -0.028572
6.68853 4.45787 10.28993 0.045466 0.001465 0.007942
4.56496 4.48779 11.52707 0.054526 -0.009927 -0.005916
6.70205 14.56232 10.17380 0.021666 -0.081600 -0.056053
8.10756 4.45645 10.29119 0.002400 0.015533 -0.059349
6.00722 14.58558 11.42808 0.008945 0.008810 -0.014321
12.34637 9.52555 5.80400 0.009430 -0.021340 0.006656
10.24088 9.71560 15.91859 -0.006038 0.033501 -0.010510
8.81943 9.73121 15.89185 0.057097 0.013747 0.002329
10.92907 9.52925 5.80002 0.062104 -0.050914 0.000888
8.80857 10.76207 5.91980 -0.029878 -0.043846 0.006252
10.94720 8.48205 15.80025 0.023646 0.029826 -0.015131
12.37956 10.93620 15.75500 -0.078573 -0.014954 -0.038773
10.22547 8.29989 5.93314 0.009287 -0.036467 0.020729
12.36881 8.48146 15.80396 -0.020834 0.060374 -0.013813
10.22579 10.75838 5.94680 -0.028513 0.028804 0.008700
8.80655 8.30155 5.92392 -0.006437 0.005977 0.014494
10.95721 10.93421 15.75456 0.083404 -0.038805 0.012858
12.34920 11.91758 6.37942 -0.022401 0.042331 0.055053
10.23892 7.32183 15.37402 -0.044713 -0.007444 -0.004164
8.83951 12.13294 15.37457 0.047743 -0.025005 0.016010
10.93145 7.13466 6.35782 0.003170 0.006295 0.014040
8.81770 7.33023 15.35808 0.026590 0.008808 -0.009584
10.93027 11.92160 6.37593 -0.001968 0.009390 0.020308
12.34964 7.13067 6.35932 -0.055855 0.013086 0.007125
10.25394 12.09001 15.31672 -0.022311 -0.017901 0.019118
8.80552 13.00112 6.94163 0.036823 -0.027393 -0.035408
10.94422 6.28394 14.69888 -0.031571 -0.007320 0.005238
12.37844 13.08133 14.59495 -0.094574 0.042003 -0.029548
10.22651 6.10992 7.05347 -0.004702 0.048674 -0.022010
12.36276 6.28478 14.69958 0.064457 -0.027585 -0.012397
10.22415 12.98609 7.00403 -0.015891 0.017929 -0.009143
8.80782 6.11552 7.05164 0.003738 -0.014496 0.034329
10.97563 13.08713 14.60961 0.023872 -0.024516 -0.054162
12.34081 13.90297 7.83726 -0.055666 -0.043479 -0.139198
10.23758 5.43585 13.79654 -0.019496 -0.004965 -0.000175
8.84995 14.10302 13.80275 0.000279 -0.143651 -0.101530
10.93383 5.29011 7.97995 0.005705 -0.012666 0.035944
8.81814 5.43339 13.79443 0.040416 -0.000221 0.002864
10.92555 13.91215 7.83348 0.025864 -0.019671 -0.050155
12.35333 5.28613 7.98156 0.016356 0.036558 -0.035264
10.26658 13.98459 13.72424 -0.084613 -0.047064 -0.115857
8.75972 14.65040 8.86098 0.029571 0.022136 -0.049644
10.94222 4.82522 12.71994 -0.016338 -0.004622 -0.019570
12.36652 14.54554 12.58592 0.052859 -0.056393 -0.010693
10.23013 4.72725 9.08400 0.006420 0.021629 -0.044042
12.36085 4.82602 12.72034 0.007948 -0.003528 -0.011894
10.23094 14.76805 8.81267 -0.031586 0.017983 0.028586
8.81206 4.73148 9.08224 -0.039016 -0.019044 0.074055
10.94026 14.58127 12.57594 0.010222 0.047555 0.045598
12.35024 15.01884 10.10618 -0.028340 -0.199402 0.079925
10.23405 4.48965 11.52803 0.060652 0.004449 0.002142
8.77151 15.02895 11.37971 -0.003656 -0.121964 0.045015
10.93898 4.45396 10.29036 -0.042079 0.002617 0.037793
8.81602 4.48846 11.52743 -0.029735 -0.004872 -0.025348
10.92513 15.03015 10.09723 0.021862 -0.010626 -0.034136
12.35709 4.45282 10.29203 0.021813 0.005897 -0.014496
10.23537 15.03305 11.39153 -0.034043 0.067037 -0.016268
16.58812 9.51973 5.78123 -0.009236 -0.001167 0.003415
14.49916 9.72403 15.89822 0.039460 0.034900 -0.021109
13.08231 9.71286 15.92615 -0.069758 -0.032556 -0.054662
15.17116 9.52338 5.79586 0.004874 -0.071434 0.010850
13.05038 10.75306 5.95916 0.026463 -0.092910 -0.007874
15.20307 8.49579 15.76743 -0.059967 -0.001738 0.017270
16.62107 10.95540 15.67416 0.040378 -0.008098 -0.032638
14.46994 8.29220 5.93615 -0.003609 0.087072 -0.017497
16.61966 8.50177 15.75174 0.086760 -0.047940 -0.009999
14.46459 10.75176 5.95732 0.022297 -0.020615 0.011973
13.05146 8.29538 5.93824 0.030504 -0.003511 0.007620
15.20502 10.95180 15.69754 -0.021480 -0.029060 -0.001756
16.58623 11.90858 6.36657 0.051624 0.037313 0.045173
14.49151 7.32744 15.36685 0.068819 -0.076356 -0.015716
13.08881 12.08336 15.28952 0.072705 -0.135496 0.017574
15.17896 7.12994 6.35696 0.015441 0.027919 -0.017748
13.07278 7.31935 15.37694 -0.035854 0.013711 0.021156
15.16810 11.91438 6.38360 0.034211 -0.005201 0.013325
16.59653 7.13003 6.35286 0.042000 0.035830 -0.008703
14.50569 12.10157 15.25381 -0.070892 -0.020743 0.009998
13.05354 12.97100 7.02233 0.050218 -0.037218 -0.013236
15.19624 6.28901 14.69064 -0.059994 0.007779 0.014275
16.61272 13.13853 14.52616 0.035959 -0.020176 0.005632
14.47672 6.10601 7.05258 -0.047442 -0.053804 0.053169
16.61426 6.29068 14.68704 0.074642 -0.014957 0.011666
14.47050 12.96941 7.03600 -0.002417 0.017629 0.046206
13.05756 6.10485 7.05248 0.010157 0.008884 0.015907
15.20235 13.13480 14.54261 0.015557 -0.099639 -0.006167
16.59852 13.85531 7.89699 0.035859 0.000433 -0.010540
14.48691 5.43682 13.79569 0.017213 0.000501 -0.004634
13.07897 13.95634 13.68667 0.011501 0.133715 0.081666
15.18519 5.28864 7.98097 -0.012940 0.002389 0.018175
13.06784 5.43678 13.79677 -0.002766 0.000856 0.000716
15.18223 13.88149 7.88699 -0.047329 0.018517 0.039406
16.60499 5.29228 7.98184 -0.000486 -0.016699 0.036670
14.50616 13.98685 13.64579 -0.073915 -0.022992 -0.021351
13.04596 14.66994 8.85235 -0.017791 -0.051207 0.030959
15.19180 4.82301 12.71947 -0.045250 0.010608 0.028707
16.60762 14.65877 12.56844 0.023251 -0.061071 0.030617
14.48052 4.72393 9.08455 0.034709 0.022245 -0.033911
16.60988 4.82212 12.72059 0.051565 -0.019206 -0.053717
14.48273 14.62974 8.88338 0.016222 -0.010825 -0.029138
13.06184 4.72307 9.08352 -0.008895 0.007659 -0.005306
15.20087 14.64839 12.57750 -0.024898 -0.088753 -0.011534
16.61518 15.01242 10.10669 0.017263 0.066458 0.024132
14.48349 4.48879 11.52889 0.065152 -0.004715 -0.021078
13.06041 15.07311 11.40755 -0.059989 -0.094784 0.028820
15.18947 4.45289 10.29193 -0.060908 0.004122 -0.017872
13.06536 4.48931 11.52797 -0.053429 0.006486 0.025887
15.17484 15.12539 10.08464 0.003563 0.062379 -0.028755
16.60728 4.45482 10.29195 0.053644 -0.002312 0.005352
14.49803 15.09090 11.39229 -0.063977 -0.016390 0.018729
7.49063 17.79876 9.09389 0.168231 0.116809 0.094374
9.72624 18.25681 9.59400 -0.218690 -0.016701 -0.160042
8.30102 17.21787 11.28154 -0.095971 0.037437 -0.046104
4.21115 15.78080 15.23606 -0.147744 0.184655 -0.185163
8.27338 16.83400 13.62206 -0.098701 0.165156 -0.078594
6.20850 18.02619 13.03718 0.121240 -0.143815 0.038953
3.37639 16.91817 9.84149 0.026722 0.076418 0.059427
5.14353 18.54249 9.15097 -0.064364 0.198937 -0.001466
4.34286 18.83227 11.32907 0.051763 -0.119049 0.142855
5.58409 16.74628 10.94721 0.062857 0.035263 -0.198276
4.06358 16.84631 13.13243 -0.096876 0.149669 0.012503
10.59637 16.90373 12.32445 -0.071772 -0.087175 -0.024581
11.87528 17.04136 9.91179 0.098909 0.011988 0.100872
2.14439 17.11429 11.93405 0.082382 -0.022155 -0.163659
8.22045 16.15899 7.42392 -0.104749 0.000979 0.089221
5.68150 16.33074 8.14460 0.089039 -0.073387 0.060810
10.47452 16.67202 7.82507 -0.092538 0.034895 0.083035
12.96913 16.44421 7.76129 -0.086577 -0.033697 0.011954
6.47053 16.08279 15.00287 -0.029823 0.215122 0.213272
13.09849 17.10475 12.00151 0.096644 -0.161380 0.005409
9.78695 15.62992 14.95110 0.068547 0.094904 -0.058726
12.30512 16.02115 14.04024 -0.048875 0.111819 0.304550
7.88562 14.82900 16.28698 -0.000500 -0.032131 -0.035325
14.36880 17.19756 9.93550 -0.098154 -0.035931 -0.285124
-----------------------------------------------------------------------------------
total drift: 0.065663 0.108807 0.080925
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2066.7482946420 eV
energy without entropy= -2066.8120413543 energy(sigma->0) = -2066.76954355
d Force = 0.5404347E-01[ 0.168E-01, 0.913E-01] d Energy = 0.5422342E-01-0.180E-03
d Force = 0.1140498E+02[ 0.116E+02, 0.112E+02] d Ewald = 0.1140519E+02-0.214E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.054223 1 .order -0.054043 -0.091269 -0.016818
(g-gl).g = 0.184E+00 g.g = 0.198E+00 gl.gl = 0.297E+00
g(Force) = 0.198E+00 g(Stress)= 0.000E+00 ortho = 0.801E-03
gamma = 0.62196
trial = 0.46024
opt step = 0.56240 (harmonic = 0.56421) maximal distance =0.01914717
next E = -2066.750163 (d E = -0.05609)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.1238142E-02 (-0.8071525E-01)
number of electron 1023.9999603 magnetization
augmentation part 87.8024079 magnetization
free energy = -0.206674952318E+04 energy without entropy= -0.206681383259E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.2807083E-02 (-0.1526577E-02)
number of electron 1023.9999603 magnetization
augmentation part 87.8036613 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1922
0.1922
free energy = -0.206675233026E+04 energy without entropy= -0.206681374442E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.1796189E-02 (-0.6420161E-03)
number of electron 1023.9999603 magnetization
augmentation part 87.8046600 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4114
0.6846 0.1382
free energy = -0.206675053407E+04 energy without entropy= -0.206681545297E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.2163042E-03 (-0.2708741E-03)
number of electron 1023.9999603 magnetization
augmentation part 87.8028683 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5520
1.3449 0.1880 0.1231
free energy = -0.206675075037E+04 energy without entropy= -0.206681257398E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.3091230E-03 (-0.2369230E-03)
number of electron 1023.9999603 magnetization
augmentation part 87.8019745 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5805
1.6989 0.3464 0.1611 0.1155
free energy = -0.206675044125E+04 energy without entropy= -0.206681566977E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.9772840E-04 (-0.1062103E-03)
number of electron 1023.9999603 magnetization
augmentation part 87.8033306 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6995
2.1505 0.8797 0.2060 0.1477 0.1135
free energy = -0.206675034352E+04 energy without entropy= -0.206681332061E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.3297979E-04 (-0.4214831E-04)
number of electron 1023.9999603 magnetization
augmentation part 87.8037624 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6499
2.2885 0.9504 0.2284 0.1776 0.1134 0.1410
free energy = -0.206675037650E+04 energy without entropy= -0.206681357412E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.1243859E-03 (-0.2170785E-04)
number of electron 1023.9999603 magnetization
augmentation part 87.8041868 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6023
2.3007 0.9350 0.3527 0.2166 0.1130 0.1579 0.1399
free energy = -0.206675025212E+04 energy without entropy= -0.206681385923E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.1766217E-05 (-0.6242129E-05)
number of electron 1023.9999603 magnetization
augmentation part 87.8041868 magnetization
free energy = -0.206675025035E+04 energy without entropy= -0.206681384395E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
1 -57.8365 2 -57.7931 3 -57.7904 4 -57.8212 5 -57.8288
6 -57.7827 7 -57.8289 8 -57.8388 9 -57.8070 10 -57.8401
11 -57.8323 12 -57.7790 13 -57.8492 14 -57.7995 15 -57.7957
16 -57.8336 17 -57.7968 18 -57.8216 19 -57.8406 20 -57.8024
21 -57.8339 22 -57.8151 23 -57.9769 24 -57.8223 25 -57.8194
26 -57.8268 27 -57.8156 28 -57.8645 29 -57.9367 30 -57.8039
31 -57.8442 32 -57.8254 33 -57.8008 34 -57.8385 35 -57.8319
36 -57.8369 37 -57.9454 38 -57.8212 39 -58.3300 40 -57.8279
41 -57.8217 42 -57.9856 43 -57.8274 44 -58.2914 45 -58.5201
46 -57.8228 47 -58.0774 48 -57.8080 49 -57.8232 50 -58.1954
51 -57.8135 52 -58.2338 53 -57.8418 54 -57.8387 55 -57.8371
56 -57.8227 57 -57.8437 58 -57.8127 59 -57.9399 60 -57.8454
61 -57.8368 62 -57.8600 63 -57.8351 64 -57.9200 65 -57.9380
66 -57.8268 67 -57.8390 68 -57.8335 69 -57.8266 70 -57.8912
71 -57.8354 72 -57.9276 73 -57.8373 74 -57.8245 75 -58.2827
76 -57.8261 77 -57.8334 78 -57.9496 79 -57.8167 80 -58.2965
81 -58.2713 82 -57.8210 83 -58.1299 84 -57.8322 85 -57.8072
86 -58.2405 87 -57.8375 88 -58.2362 89 -58.2717 90 -57.8351
91 -58.3475 92 -57.8328 93 -57.8370 94 -58.3755 95 -57.8276
96 -58.0691 97 -58.2359 98 -57.8302 99 -58.6159 100 -57.8176
101 -57.8223 102 -58.3235 103 -57.8273 104 -58.3552 105 -57.8223
106 -57.8878 107 -57.8613 108 -57.8221 109 -57.8575 110 -57.8563
111 -57.8851 112 -57.8490 113 -57.8553 114 -57.8604 115 -57.8405
116 -57.9024 117 -57.8817 118 -57.8589 119 -57.9670 120 -57.8369
121 -57.8525 122 -57.8847 123 -57.8379 124 -57.9350 125 -57.9164
126 -57.8400 127 -57.9458 128 -57.8291 129 -57.8444 130 -57.8905
131 -57.8206 132 -58.0070 133 -58.2052 134 -57.8295 135 -58.5542
136 -57.8397 137 -57.8259 138 -58.1181 139 -57.8428 140 -58.4744
141 -58.3243 142 -57.8363 143 -58.4520 144 -57.8380 145 -57.8377
146 -58.3879 147 -57.8362 148 -58.8513 149 -58.4807 150 -57.8363
151 -58.4434 152 -57.8256 153 -57.8332 154 -58.5410 155 -57.8282
156 -58.4827 157 -57.8235 158 -57.8254 159 -57.8456 160 -57.8202
161 -57.8441 162 -57.8141 163 -57.7815 164 -57.8400 165 -57.7842
166 -57.8588 167 -57.8385 168 -57.8169 169 -57.8552 170 -57.8385
171 -57.8475 172 -57.8303 173 -57.8462 174 -57.8659 175 -57.8371
176 -57.7905 177 -57.9035 178 -57.8195 179 -57.8084 180 -57.8220
181 -57.8124 182 -57.9079 183 -57.8234 184 -57.8230 185 -57.9192
186 -57.8218 187 -58.2025 188 -57.8326 189 -57.8240 190 -57.9684
191 -57.8329 192 -57.9760 193 -58.3066 194 -57.8232 195 -57.9117
196 -57.8367 197 -57.8253 198 -58.3692 199 -57.8346 200 -58.0090
201 -57.9844 202 -57.8334 203 -58.4395 204 -57.8168 205 -57.8322
206 -58.2634 207 -57.8185 208 -58.5008 209 -70.7491 210 -70.4489
211 -70.7307 212 -70.2960 213 -70.8869 214 -70.3208 215 -70.5482
216 -70.7690 217 -70.4247 218 -71.1568 219 -71.1468 220 -70.3849
221 -70.9667 222 -70.3177 223 -70.4956 224 -70.3832 225 -70.7143
226 -70.1006 227 -70.9822 228 -70.6032 229 -70.5817 230 -70.1478
231 -70.3440 232 -70.0926
E-fermi : -2.2747 XC(G=0): -2.7054 alpha+bet : -2.4308
Fermi energy: -2.2746555393
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1993 2.00000
2 -21.9437 2.00000
3 -21.9353 2.00000
4 -21.8562 2.00000
5 -21.7085 2.00000
6 -21.6278 2.00000
7 -21.6146 2.00000
8 -21.5643 2.00000
9 -21.5472 2.00000
10 -21.5417 2.00000
11 -21.5195 2.00000
12 -21.2663 2.00000
13 -21.2591 2.00000
14 -21.2402 2.00000
15 -21.2271 2.00000
16 -21.0910 2.00000
17 -21.0868 2.00000
18 -20.7556 2.00000
19 -20.7385 2.00000
20 -20.7206 2.00000
21 -20.6981 2.00000
22 -20.6645 2.00000
23 -20.6273 2.00000
24 -20.4507 2.00000
25 -20.4488 2.00000
26 -20.4312 2.00000
27 -20.4268 2.00000
28 -20.3597 2.00000
29 -20.3538 2.00000
30 -20.1531 2.00000
31 -20.1493 2.00000
32 -20.1356 2.00000
33 -20.1323 2.00000
34 -20.0139 2.00000
35 -20.0095 2.00000
36 -19.9771 2.00000
37 -19.9589 2.00000
38 -19.6373 2.00000
39 -19.6299 2.00000
40 -19.6285 2.00000
41 -19.6129 2.00000
42 -19.4484 2.00000
43 -19.4293 2.00000
44 -19.1103 2.00000
45 -19.1065 2.00000
46 -19.0754 2.00000
47 -19.0435 2.00000
48 -18.9251 2.00000
49 -18.9184 2.00000
50 -18.9141 2.00000
51 -18.9078 2.00000
52 -18.8544 2.00000
53 -18.8322 2.00000
54 -18.6447 2.00000
55 -18.6439 2.00000
56 -18.6323 2.00000
57 -18.6155 2.00000
58 -18.3716 2.00000
59 -18.3593 2.00000
60 -18.3558 2.00000
61 -18.3518 2.00000
62 -18.3475 2.00000
63 -18.3352 2.00000
64 -18.1043 2.00000
65 -18.0999 2.00000
66 -18.0375 2.00000
67 -18.0194 2.00000
68 -18.0030 2.00000
69 -17.9885 2.00000
70 -17.9584 2.00000
71 -17.9498 2.00000
72 -17.8625 2.00000
73 -17.8579 2.00000
74 -17.8499 2.00000
75 -17.8438 2.00000
76 -17.2512 2.00000
77 -17.2172 2.00000
78 -17.2049 2.00000
79 -17.1927 2.00000
80 -17.1585 2.00000
81 -17.1546 2.00000
82 -17.1186 2.00000
83 -17.1135 2.00000
84 -16.9680 2.00000
85 -16.9512 2.00000
86 -16.8669 2.00000
87 -16.8609 2.00000
88 -16.8246 2.00000
89 -16.8117 2.00000
90 -16.7898 2.00000
91 -16.6207 2.00000
92 -16.5997 2.00000
93 -16.4552 2.00000
94 -16.4370 2.00000
95 -16.4329 2.00000
96 -16.4245 2.00000
97 -16.3459 2.00000
98 -16.3390 2.00000
99 -15.9726 2.00000
100 -15.9052 2.00000
101 -15.8895 2.00000
102 -15.8788 2.00000
103 -15.8567 2.00000
104 -15.6268 2.00000
105 -15.6179 2.00000
106 -15.4754 2.00000
107 -15.4198 2.00000
108 -15.4063 2.00000
109 -15.3919 2.00000
110 -15.3246 2.00000
111 -15.3191 2.00000
112 -15.2517 2.00000
113 -15.2360 2.00000
114 -15.1220 2.00000
115 -15.1084 2.00000
116 -15.0906 2.00000
117 -15.0697 2.00000
118 -15.0364 2.00000
119 -15.0072 2.00000
120 -14.9461 2.00000
121 -14.9336 2.00000
122 -14.9321 2.00000
123 -14.9234 2.00000
124 -14.8936 2.00000
125 -14.8916 2.00000
126 -14.4395 2.00000
127 -14.4188 2.00000
128 -14.1504 2.00000
129 -14.1396 2.00000
130 -14.1247 2.00000
131 -14.1184 2.00000
132 -13.9049 2.00000
133 -13.8848 2.00000
134 -13.8621 2.00000
135 -13.8576 2.00000
136 -13.8478 2.00000
137 -13.8337 2.00000
138 -13.8145 2.00000
139 -13.8031 2.00000
140 -13.4697 2.00000
141 -13.4487 2.00000
142 -13.4058 2.00000
143 -13.3309 2.00000
144 -13.1327 2.00000
145 -13.1172 2.00000
146 -13.0760 2.00000
147 -13.0752 2.00000
148 -12.9928 2.00000
149 -12.9880 2.00000
150 -12.9787 2.00000
151 -12.9743 2.00000
152 -12.9597 2.00000
153 -12.9537 2.00000
154 -12.8705 2.00000
155 -12.8690 2.00000
156 -12.8568 2.00000
157 -12.8539 2.00000
158 -12.7488 2.00000
159 -12.7365 2.00000
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-----------------------------------------------------------------------------------------------
-.224E+01 -.123E+03 -.130E+02 -.909E-12 0.500E-11 0.341E-11 0.182E+01 0.123E+03 0.125E+02 0.481E+00 -.817E-01 0.635E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84295 9.51381 5.72864 0.050320 0.056586 0.007191
1.73991 9.74033 15.83378 0.193458 -0.054631 0.014828
0.32659 9.73312 15.85044 -0.160818 0.077796 -0.027784
2.42153 9.51611 5.73949 -0.029392 -0.101650 0.008303
0.29115 10.74989 5.92346 -0.061783 -0.060069 0.014725
2.44811 8.51043 15.72653 -0.049594 0.046110 0.009266
3.85875 10.97689 15.68094 0.093704 -0.076183 0.030939
1.71862 8.28799 5.90322 0.039983 0.007763 0.002241
3.86434 8.51702 15.71657 0.065156 -0.004235 0.020163
1.70849 10.73993 5.89467 0.055368 0.124047 0.040729
0.29883 8.29185 5.91594 -0.057728 -0.073330 0.022292
2.44174 10.96469 15.66291 -0.098324 0.070415 0.018485
3.83264 11.89827 6.29297 0.057995 0.088976 0.039673
1.74134 7.33769 15.34284 0.090802 -0.068971 -0.030803
0.31811 12.10885 15.21274 -0.102623 -0.049912 0.037546
2.43008 7.13189 6.34057 -0.042100 -0.039830 0.035463
0.32528 7.33352 15.34862 -0.155859 -0.016517 0.010689
2.41387 11.90009 6.31445 -0.084310 0.019225 0.011822
3.85005 7.13325 6.33874 0.042976 -0.006110 0.012095
1.73065 12.11976 15.22384 0.124575 -0.036954 0.062537
0.29189 12.95116 7.03105 -0.021310 -0.000462 -0.008193
2.44660 6.29181 14.68243 -0.098994 0.000292 0.017362
3.84478 13.23096 14.69736 0.120464 0.020796 -0.039873
1.72618 6.11231 7.04961 0.069219 0.016578 0.013002
3.86380 6.29254 14.68176 0.032459 -0.003998 -0.006739
1.70865 12.93147 7.00632 0.057378 -0.001618 0.012854
0.30735 6.10949 7.05106 0.020546 0.030231 -0.018588
2.43186 13.18135 14.59202 -0.085535 0.031792 -0.022044
3.82775 13.77295 7.86039 0.030425 0.008089 0.023215
1.73668 5.43512 13.79374 0.076067 -0.033881 -0.023969
0.31400 14.00610 13.63565 0.004989 -0.006143 -0.006427
2.43573 5.29851 7.98268 -0.009223 0.053373 -0.067011
0.31943 5.43467 13.79326 -0.095918 0.022370 0.038814
2.42031 13.78441 7.88619 -0.099059 -0.000944 0.041657
3.85519 5.30118 7.98297 0.021342 0.057189 -0.056055
1.72412 14.03675 13.67668 0.023382 -0.077455 0.060328
0.30843 14.53862 8.93738 0.025031 0.018488 0.036987
2.44196 4.82100 12.71965 -0.004503 -0.022175 -0.041456
3.88034 14.75392 12.67863 0.060054 -0.000832 -0.004363
1.73214 4.73334 9.08453 -0.020353 -0.010454 0.029448
3.86132 4.81991 12.71888 -0.059690 -0.002648 0.029199
1.72077 14.46577 8.93680 0.017939 0.007680 0.069532
0.31347 4.72979 9.08497 -0.043106 0.033731 -0.072763
2.42828 14.71338 12.63736 0.028661 0.017422 -0.065857
3.85790 14.79101 10.13178 -0.029285 0.145309 0.000451
1.73412 4.48799 11.52786 0.045845 0.001998 0.022905
0.30487 15.03777 11.36782 0.001980 -0.031214 0.033454
2.43938 4.45701 10.29122 0.029236 0.006864 -0.037819
0.31606 4.48771 11.52800 -0.101392 0.006136 0.014045
2.43645 14.87235 10.10931 0.013784 0.091781 -0.046131
3.85872 4.45820 10.29033 -0.085254 -0.008768 0.045721
1.74413 15.06228 11.39403 -0.026948 -0.051704 -0.026313
8.10173 9.53052 5.76837 0.034967 0.003797 0.018101
5.98811 9.74873 15.84491 -0.000167 -0.003028 0.006497
4.56754 9.74849 15.82901 -0.032933 0.048943 0.053292
6.68070 9.52464 5.74283 0.004878 -0.034699 0.028120
4.54940 10.74423 5.86126 -0.045031 -0.004322 -0.001313
6.69202 8.51411 15.72900 0.081115 0.020760 0.025048
8.12091 10.97031 15.74717 -0.049907 0.018176 -0.043860
5.97553 8.29495 5.89643 0.059214 -0.022749 0.026060
8.11226 8.50538 15.74984 -0.097314 -0.013801 0.001251
5.97129 10.75381 5.86461 0.024257 0.072595 0.048735
4.55473 8.28945 5.88977 -0.050760 -0.049838 0.021074
6.69109 10.97861 15.73408 0.005839 0.107117 -0.055653
8.10304 11.94073 6.30741 -0.016458 -0.036185 -0.002515
5.98869 7.34347 15.33402 -0.014623 0.005133 0.007348
4.55985 12.16240 15.32639 0.040049 -0.030648 -0.005380
6.68359 7.13796 6.34490 -0.042029 0.001790 0.019153
4.57116 7.34174 15.33220 -0.055242 0.035433 -0.005467
6.67381 11.92857 6.27722 -0.029880 -0.029203 -0.002450
8.10179 7.13795 6.35101 -0.019590 0.036256 0.001899
5.98431 12.16850 15.37525 0.012147 0.023832 0.048589
4.53501 12.93403 6.96301 -0.020522 -0.058739 -0.013608
6.69341 6.29190 14.68402 0.065476 -0.061462 -0.057412
8.14102 13.29205 14.82718 0.052924 0.064441 -0.075425
5.97870 6.11830 7.05102 -0.010146 0.070342 -0.051596
8.11262 6.28807 14.68751 -0.044315 0.073925 0.051161
5.95862 12.96306 6.93156 -0.017732 -0.007955 -0.065631
4.55946 6.11800 7.04835 -0.058121 -0.036558 0.058939
6.70448 13.28512 14.84082 0.064261 0.068590 0.098430
8.09020 13.94362 7.75869 0.014482 -0.023165 -0.021824
5.98767 5.43228 13.79313 -0.104620 0.047759 0.059585
4.55223 14.22691 13.90828 -0.012316 -0.046677 -0.041911
6.68612 5.30258 7.98104 -0.087791 -0.047824 0.087211
4.56746 5.43256 13.79320 0.108679 -0.041087 -0.045400
6.66244 13.86608 7.77985 -0.037235 0.020380 -0.012663
8.10347 5.29833 7.98200 0.052744 0.037987 -0.047334
6.03442 14.22707 13.91903 -0.081209 -0.145724 -0.051914
4.54382 14.44378 8.90327 0.074337 0.070157 -0.009418
6.69140 4.81968 12.71997 0.094429 -0.040976 -0.091946
8.10531 14.68842 12.66791 0.098141 0.083528 0.010540
5.98128 4.73625 9.08491 -0.005503 0.037730 -0.081367
8.11190 4.82103 12.71880 -0.063470 0.014600 0.055426
5.97894 14.40244 8.93465 0.064079 -0.093486 0.061020
4.56234 4.73660 9.08521 0.042020 0.028235 -0.076468
6.71161 14.43958 12.65146 0.005539 0.049153 0.008157
8.09313 14.72778 10.13984 0.012134 -0.121268 0.047296
5.98505 4.48759 11.52689 -0.072919 0.003098 0.047743
4.59423 14.78793 11.39961 0.052208 0.091774 -0.039666
6.68836 4.45783 10.28970 0.059718 -0.001368 0.022753
4.56468 4.48770 11.52712 0.090521 -0.013846 -0.022902
6.70246 14.56139 10.17455 0.009996 -0.086450 -0.094991
8.10737 4.45632 10.29150 0.020676 0.022452 -0.098645
6.00761 14.58460 11.42833 0.001893 0.020729 -0.008612
12.34641 9.52580 5.80409 -0.000431 -0.021184 0.004385
10.24094 9.71566 15.91832 -0.020841 0.032624 -0.007163
8.81916 9.73137 15.89205 0.088364 0.021378 0.002781
10.92906 9.52931 5.80016 0.070300 -0.058665 -0.000885
8.80871 10.76205 5.92007 -0.040345 -0.052290 0.005464
10.94705 8.48201 15.80023 0.039544 0.031388 -0.014573
12.37966 10.93601 15.75436 -0.095096 0.004064 -0.039685
10.22532 8.30010 5.93333 0.011267 -0.038057 0.019377
12.36878 8.48139 15.80415 -0.013074 0.058657 -0.018933
10.22601 10.75781 5.94695 -0.042218 0.062427 0.015506
8.80657 8.30179 5.92425 -0.012833 0.000003 0.013408
10.95695 10.93432 15.75419 0.110135 -0.059881 0.022285
12.34961 11.91687 6.37953 -0.042995 0.085420 0.075002
10.23905 7.32170 15.37418 -0.058987 -0.006830 -0.005436
8.83953 12.13332 15.37465 0.051636 -0.027150 0.015988
10.93121 7.13497 6.35786 0.016542 -0.000302 0.016402
8.81748 7.33047 15.35827 0.051001 -0.004050 -0.015839
10.93021 11.92150 6.37627 0.014676 -0.004544 0.013349
12.34967 7.13091 6.35931 -0.072646 0.015085 0.006124
10.25404 12.08991 15.31723 -0.035169 0.003114 0.003346
8.80529 13.00089 6.94192 0.048760 -0.031077 -0.045264
10.94439 6.28379 14.69901 -0.042487 -0.007870 0.004172
12.37927 13.08067 14.59485 -0.172674 0.085645 -0.055458
10.22652 6.11011 7.05345 -0.012486 0.050956 -0.023547
12.36269 6.28466 14.69968 0.074025 -0.031523 -0.013339
10.22411 12.98602 7.00418 -0.016992 0.013054 -0.013297
8.80766 6.11584 7.05149 0.011427 -0.026925 0.044311
10.97548 13.08675 14.60961 0.052516 -0.021018 -0.059355
12.34108 13.90285 7.83732 -0.067638 -0.046408 -0.147996
10.23767 5.43564 13.79647 -0.023427 0.004880 0.014669
8.85019 14.10371 13.80228 0.001879 -0.167270 -0.087843
10.93377 5.29026 7.97975 0.010667 -0.022930 0.053315
8.81801 5.43335 13.79472 0.053765 -0.014300 -0.018589
10.92543 13.91220 7.83318 0.042968 -0.022958 -0.050001
12.35342 5.28609 7.98164 0.007167 0.044928 -0.046666
10.26653 13.98371 13.72329 -0.071507 -0.037879 -0.110195
8.75949 14.64970 8.86021 0.037728 0.032759 -0.041564
10.94236 4.82523 12.72021 -0.031292 -0.012846 -0.041481
12.36650 14.54805 12.58673 0.054210 -0.084367 -0.011922
10.23011 4.72709 9.08439 0.011860 0.036373 -0.085451
12.36078 4.82596 12.72046 0.020588 -0.005243 -0.018901
10.23094 14.76729 8.81234 -0.045285 0.030543 0.035239
8.81224 4.73161 9.08170 -0.060135 -0.033340 0.120962
10.94063 14.58078 12.57511 -0.000499 0.050721 0.072733
12.35033 15.01606 10.10672 -0.046578 -0.163832 0.064382
10.23370 4.48956 11.52797 0.099386 0.006536 0.004005
8.77158 15.02665 11.37944 0.012646 -0.099640 0.050255
10.93915 4.45396 10.29002 -0.061440 -0.000656 0.070066
8.81628 4.48840 11.52747 -0.050312 -0.006598 -0.029865
10.92487 15.02983 10.09702 0.048433 -0.016559 -0.033061
12.35687 4.45278 10.29207 0.045755 0.006806 -0.023060
10.23597 15.03314 11.39183 -0.075099 0.066674 -0.042618
16.58809 9.51992 5.78126 0.000429 0.005939 0.004216
14.49879 9.72379 15.89824 0.076963 0.043331 -0.024575
13.08259 9.71326 15.92589 -0.092782 -0.064043 -0.053526
15.17122 9.52399 5.79592 0.001867 -0.116102 0.010922
13.05057 10.75303 5.95939 0.025305 -0.104432 -0.012747
15.20334 8.49533 15.76769 -0.095573 0.018938 0.019598
16.62059 10.95539 15.67381 0.085225 -0.022193 -0.031283
14.46980 8.29216 5.93612 -0.005197 0.105238 -0.019519
16.61914 8.50145 15.75187 0.139000 -0.054395 -0.013896
14.46463 10.75154 5.95761 0.024456 -0.002025 0.013638
13.05101 8.29590 5.93820 0.060143 -0.022662 0.009922
15.20502 10.95192 15.69712 -0.034544 -0.056456 0.008812
16.58620 11.90810 6.36701 0.064125 0.061098 0.053493
14.49145 7.32746 15.36713 0.087221 -0.100785 -0.027069
13.08867 12.08353 15.28892 0.094868 -0.176211 0.040125
15.17869 7.12978 6.35705 0.034385 0.043733 -0.026140
13.07307 7.31892 15.37705 -0.055906 0.036671 0.030794
15.16815 11.91414 6.38404 0.040872 -0.011340 0.009252
16.59650 7.12973 6.35303 0.045381 0.069746 -0.024758
14.50553 12.10112 15.25375 -0.072379 -0.003308 0.000371
13.05376 12.97094 7.02292 0.057286 -0.060890 -0.033623
15.19664 6.28873 14.69054 -0.096091 0.022729 0.027010
16.61254 13.13858 14.52653 0.039849 -0.012490 -0.008578
14.47703 6.10611 7.05258 -0.077062 -0.059077 0.055057
16.61387 6.29052 14.68706 0.118348 -0.022628 0.006014
14.47103 12.96912 7.03628 -0.024777 0.026919 0.055793
13.05738 6.10510 7.05228 0.028357 0.000251 0.025923
15.20178 13.13430 14.54219 0.044744 -0.109714 0.005781
16.59841 13.85535 7.89703 0.052943 0.002438 -0.004412
14.48684 5.43682 13.79583 0.028158 -0.007132 -0.015761
13.07809 13.95740 13.68698 0.056764 0.119321 0.093992
15.18546 5.28872 7.98091 -0.033612 0.004559 0.012607
13.06777 5.43668 13.79684 -0.001321 0.001225 0.000324
15.18254 13.88133 7.88727 -0.060207 0.021911 0.042396
16.60474 5.29266 7.98133 0.016934 -0.045419 0.075014
14.50602 13.98549 13.64524 -0.101603 0.002347 -0.031281
13.04618 14.66936 8.85231 -0.020992 -0.052223 0.051135
15.19221 4.82289 12.71948 -0.092853 0.016115 0.038970
16.60764 14.65857 12.56868 0.013740 -0.059360 0.026919
14.48031 4.72399 9.08423 0.056830 0.016972 -0.017212
16.60941 4.82222 12.72114 0.101191 -0.034519 -0.093964
14.48283 14.62968 8.88376 0.023116 -0.010904 -0.037542
13.06198 4.72300 9.08357 -0.023860 0.009587 -0.008291
15.20052 14.64742 12.57727 -0.010862 -0.085090 -0.008039
16.61481 15.01270 10.10705 0.037975 0.068742 0.018052
14.48292 4.48869 11.52910 0.117489 -0.005806 -0.040948
13.06058 15.07249 11.40747 -0.065907 -0.094622 0.025721
15.18959 4.45277 10.29174 -0.088785 0.006773 -0.012263
13.06566 4.48924 11.52779 -0.090058 0.008839 0.042446
15.17473 15.12705 10.08486 -0.005125 0.048600 -0.040166
16.60708 4.45470 10.29155 0.077679 -0.001263 0.026353
14.49777 15.09074 11.39234 -0.058954 -0.016218 0.034156
7.48945 17.79949 9.09379 0.205786 0.125868 0.123210
9.72692 18.25711 9.59379 -0.232907 -0.027139 -0.147498
8.30043 17.21792 11.28243 -0.088578 0.050223 -0.076352
4.20765 15.78152 15.23310 -0.141554 0.187870 -0.178951
8.27231 16.83326 13.62149 -0.101768 0.172216 -0.078609
6.21015 18.02966 13.03882 0.108927 -0.151041 0.023418
3.37455 16.92024 9.84080 0.041559 0.070520 0.073133
5.14496 18.54244 9.15158 -0.078482 0.214646 -0.005234
4.34356 18.83507 11.32922 0.057482 -0.130361 0.142868
5.58280 16.74722 10.94817 0.067405 0.032845 -0.207057
4.06637 16.84814 13.12901 -0.140482 0.141012 0.029482
10.59593 16.90420 12.32446 -0.057372 -0.100081 -0.026226
11.87591 17.04067 9.91111 0.091983 0.001931 0.117007
2.14348 17.11431 11.93299 0.108282 -0.025249 -0.161185
8.21861 16.15967 7.42462 -0.087110 -0.007940 0.084548
5.68373 16.33117 8.14670 0.071018 -0.083118 0.042467
10.47402 16.67252 7.82563 -0.097323 0.031920 0.076489
12.96897 16.44278 7.76036 -0.092074 -0.035996 0.018738
6.46693 16.08187 15.00078 -0.007737 0.224508 0.222226
13.10051 17.10381 12.00148 0.089153 -0.165633 -0.017906
9.78799 15.63131 14.94887 0.077430 0.084572 -0.054854
12.30471 16.02158 14.04252 -0.042690 0.122416 0.290013
7.88690 14.82898 16.28400 -0.020067 -0.020245 -0.014617
14.36781 17.19781 9.93119 -0.095763 -0.030302 -0.273693
-----------------------------------------------------------------------------------
total drift: 0.062107 0.114821 0.075867
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2066.7502503491 eV
energy without entropy= -2066.8138439464 energy(sigma->0) = -2066.77144821
d Force = 0.1902156E-02[ 0.714E-04, 0.373E-02] d Energy = 0.1955707E-02-0.536E-04
d Force = 0.2583743E+01[ 0.259E+01, 0.257E+01] d Ewald = 0.2583746E+01-0.243E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.3211496E-01 (-0.1188340E+01)
number of electron 1023.9999599 magnetization
augmentation part 87.7960528 magnetization
free energy = -0.206678236707E+04 energy without entropy= -0.206684476606E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.3722060E-01 (-0.2119947E-01)
number of electron 1023.9999599 magnetization
augmentation part 87.8207203 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1936
0.1936
free energy = -0.206681958767E+04 energy without entropy= -0.206687837817E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.2320960E-01 (-0.7876721E-02)
number of electron 1023.9999599 magnetization
augmentation part 87.8110923 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4719
0.7979 0.1460
free energy = -0.206679637807E+04 energy without entropy= -0.206686041726E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.4175062E-02 (-0.3441497E-02)
number of electron 1023.9999600 magnetization
augmentation part 87.7957197 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5483
1.3242 0.1901 0.1304
free energy = -0.206680055313E+04 energy without entropy= -0.206685356737E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.4943177E-02 (-0.3676698E-02)
number of electron 1023.9999599 magnetization
augmentation part 87.7966083 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5746
1.6504 0.3688 0.1600 0.1191
free energy = -0.206679560996E+04 energy without entropy= -0.206686257993E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.1014181E-02 (-0.1682172E-02)
number of electron 1023.9999599 magnetization
augmentation part 87.8045577 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7091
2.1856 0.8917 0.2069 0.1473 0.1142
free energy = -0.206679459577E+04 energy without entropy= -0.206685301533E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.4166366E-03 (-0.5859731E-03)
number of electron 1023.9999599 magnetization
augmentation part 87.8115559 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6546
2.2918 0.9500 0.2388 0.1899 0.1429 0.1140
free energy = -0.206679417914E+04 energy without entropy= -0.206685407558E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.1212649E-02 (-0.1992200E-03)
number of electron 1023.9999599 magnetization
augmentation part 87.8098965 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6129
2.2960 0.9403 0.4092 0.2209 0.1136 0.1442 0.1662
free energy = -0.206679296649E+04 energy without entropy= -0.206685414422E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) : 0.3398946E-04 (-0.6155865E-04)
number of electron 1023.9999599 magnetization
augmentation part 87.8048619 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6291
2.3223 0.9428 0.9428 0.2370 0.1894 0.1135 0.1495 0.1358
free energy = -0.206679293250E+04 energy without entropy= -0.206685355837E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) : 0.9285730E-05 (-0.5129328E-04)
number of electron 1023.9999599 magnetization
augmentation part 87.7983997 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6336
2.3625 1.1528 1.1528 0.2625 0.2183 0.1732 0.1441 0.1134 0.1229
free energy = -0.206679292321E+04 energy without entropy= -0.206685390178E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) : 0.7209654E-04 (-0.2483345E-04)
number of electron 1023.9999599 magnetization
augmentation part 87.7994072 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6224
2.3859 1.2158 1.2158 0.4149 0.2512 0.1988 0.1669 0.1435 0.1132 0.1179
free energy = -0.206679285112E+04 energy without entropy= -0.206685357961E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) : 0.1009006E-04 (-0.5687426E-05)
number of electron 1023.9999599 magnetization
augmentation part 87.8043777 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6338
2.4284 1.2866 1.2866 0.7501 0.2714 0.2208 0.1922 0.1612 0.1436 0.1132
0.1180
free energy = -0.206679284103E+04 energy without entropy= -0.206685361650E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.4931717E-06 (-0.3253470E-05)
number of electron 1023.9999599 magnetization
augmentation part 87.8043777 magnetization
free energy = -0.206679284152E+04 energy without entropy= -0.206685378730E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
1 -57.8361 2 -57.7930 3 -57.7908 4 -57.8211 5 -57.8279
6 -57.7824 7 -57.8299 8 -57.8382 9 -57.8061 10 -57.8406
11 -57.8325 12 -57.7808 13 -57.8479 14 -57.8000 15 -57.7963
16 -57.8327 17 -57.7971 18 -57.8211 19 -57.8390 20 -57.8041
21 -57.8324 22 -57.8148 23 -57.9775 24 -57.8220 25 -57.8187
26 -57.8255 27 -57.8163 28 -57.8673 29 -57.9340 30 -57.8038
31 -57.8475 32 -57.8259 33 -57.8011 34 -57.8370 35 -57.8311
36 -57.8394 37 -57.9436 38 -57.8213 39 -58.3331 40 -57.8294
41 -57.8228 42 -57.9815 43 -57.8284 44 -58.2916 45 -58.5211
46 -57.8241 47 -58.0760 48 -57.8094 49 -57.8245 50 -58.1941
51 -57.8151 52 -58.2282 53 -57.8409 54 -57.8371 55 -57.8358
56 -57.8220 57 -57.8441 58 -57.8109 59 -57.9377 60 -57.8445
61 -57.8361 62 -57.8592 63 -57.8350 64 -57.9144 65 -57.9400
66 -57.8258 67 -57.8397 68 -57.8322 69 -57.8242 70 -57.8932
71 -57.8350 72 -57.9265 73 -57.8350 74 -57.8241 75 -58.2794
76 -57.8243 77 -57.8328 78 -57.9501 79 -57.8140 80 -58.2934
81 -58.2733 82 -57.8202 83 -58.1315 84 -57.8315 85 -57.8066
86 -58.2453 87 -57.8363 88 -58.2356 89 -58.2685 90 -57.8342
91 -58.3510 92 -57.8323 93 -57.8362 94 -58.3780 95 -57.8278
96 -58.0793 97 -58.2316 98 -57.8307 99 -58.6139 100 -57.8176
101 -57.8241 102 -58.3232 103 -57.8266 104 -58.3560 105 -57.8209
106 -57.8866 107 -57.8620 108 -57.8225 109 -57.8575 110 -57.8544
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.195 13.558 0.000 -0.000 0.000 -0.000 -0.001 -0.000
13.558 18.028 0.000 0.000 0.000 -0.000 -0.001 -0.000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 515.47584 515.47584 515.47584
Ewald 291393.95741-87653.79591 57919.40291 -665.02943 1633.98316 -710.59436
Hartree290535.12625-69842.44618 77537.35532 -565.68948 1478.93679 -627.71122
E(xc) -3999.92381 -4045.34079 -4058.38165 -0.38850 1.75455 -0.83617
Local ************144923.67946************ 1221.04066 -3091.60638 1340.44949
n-local -523.16420 -580.87694 -518.72196 -2.54344 -16.01495 -3.31326
augment 999.99877 1037.47193 1022.79092 4.91787 3.39121 3.66916
Kinetic 14848.45516 15622.35657 15731.08338 7.38577 -9.89745 -1.26028
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 63.2506423 -23.4760140 -28.1754042 -0.3065387 0.5469173 0.4033561
in kB 9.0319737 -3.3522939 -4.0233506 -0.0437727 0.0780979 0.0575979
external PRESSURE = 0.5521097 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 11220.00
direct lattice vectors reciprocal lattice vectors
17.000000000 0.000000000 0.000000000 0.058823529 0.000000000 0.000000000
0.000000000 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000
0.000000000 0.000000000 22.000000000 0.000000000 0.000000000 0.045454545
length of vectors
17.000000000 30.000000000 22.000000000 0.058823529 0.033333333 0.045454545
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.187E+03 -.128E+04 0.253E+03 0.188E+03 0.128E+04 -.253E+03 -.115E+01 0.155E+01 0.104E+00 0.482E-01 -.356E-01 0.218E-01
0.508E+03 -.123E+04 -.253E+03 -.501E+03 0.123E+04 0.251E+03 -.747E+01 0.187E+01 0.252E+01 -.282E-01 -.244E-01 0.138E-01
0.370E+02 -.858E+03 0.106E+04 -.360E+02 0.859E+03 -.106E+04 -.101E+01 -.921E+00 -.619E+01 -.180E-01 -.376E-01 -.247E-01
0.228E+03 -.877E+03 0.944E+03 -.225E+03 0.879E+03 -.940E+03 -.217E+01 -.287E+01 -.480E+01 -.159E-01 -.376E-01 -.170E-01
-.131E+03 -.102E+04 0.933E+03 0.130E+03 0.102E+04 -.929E+03 0.351E+00 0.459E-01 -.420E+01 0.213E-01 -.429E-01 -.295E-01
-.290E+03 -.102E+04 0.942E+03 0.286E+03 0.102E+04 -.934E+03 0.402E+01 0.367E+00 -.764E+01 0.224E-01 -.230E-01 -.512E-02
0.864E+02 -.954E+03 -.967E+03 -.868E+02 0.953E+03 0.966E+03 0.462E+00 0.152E+01 0.862E+00 -.129E-01 -.266E-01 0.225E-01
-.358E+03 -.134E+04 -.405E+03 0.354E+03 0.134E+04 0.401E+03 0.398E+01 0.351E+01 0.339E+01 0.126E-01 -.247E-01 0.439E-01
-.269E+03 -.873E+03 -.103E+04 0.266E+03 0.872E+03 0.103E+04 0.311E+01 0.975E+00 0.311E+01 0.421E-01 -.240E-01 0.174E-01
-.319E+03 -.101E+04 -.930E+03 0.315E+03 0.101E+04 0.923E+03 0.337E+01 0.512E+00 0.644E+01 0.201E-01 -.161E-01 0.170E-01
-.443E+02 -.556E+03 -.126E+04 0.450E+02 0.558E+03 0.125E+04 -.778E+00 -.197E+01 0.786E+01 0.141E-01 -.192E-01 0.101E-01
-.403E+03 -.132E+04 0.271E+03 0.396E+03 0.131E+04 -.271E+03 0.686E+01 0.245E+01 -.117E+01 0.960E-02 -.180E-01 0.195E-01
-----------------------------------------------------------------------------------------------
-.164E+01 -.122E+03 -.130E+02 0.193E-11 -.341E-11 0.188E-11 0.175E+01 0.123E+03 0.126E+02 -.332E-01 -.119E+01 0.444E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84365 9.51443 5.72966 -0.011777 0.018133 -0.001229
1.74320 9.73869 15.83416 -0.095653 0.012454 0.015326
0.32430 9.73331 15.84910 0.093959 -0.010920 -0.019005
2.42150 9.51506 5.74022 0.020755 0.028596 0.007143
0.29057 10.74910 5.92489 0.024613 0.001757 0.023739
2.44759 8.50965 15.72589 0.040462 -0.024353 0.004988
3.86081 10.97588 15.68389 -0.015628 -0.000156 0.007600
1.71977 8.28883 5.90337 -0.051308 -0.045225 0.010977
3.86503 8.51722 15.71681 -0.009050 -0.026391 0.026661
1.70942 10.74115 5.89612 -0.021993 0.028293 0.021135
0.29882 8.29174 5.91603 -0.011710 -0.017861 0.007832
2.44093 10.96484 15.66512 0.078750 -0.009107 0.033605
3.83322 11.89996 6.29338 -0.037315 0.012891 0.019949
1.74174 7.33484 15.34199 -0.018825 0.030200 0.016244
0.31720 12.10806 15.21337 0.004207 -0.025111 0.025311
2.42966 7.13238 6.34074 0.019534 -0.025403 0.021730
0.32278 7.33175 15.34914 0.072622 -0.027385 0.008029
2.41245 11.90108 6.31570 0.046409 0.018122 0.003692
3.85072 7.13453 6.33839 -0.035665 -0.055966 0.037130
1.73164 12.11738 15.22571 0.000868 0.049440 0.033670
0.29213 12.95120 7.03196 0.027538 0.021484 0.008268
2.44530 6.29033 14.68235 0.026923 -0.011906 0.007319
3.84670 13.23018 14.69806 -0.005578 -0.013803 -0.042806
1.72646 6.11299 7.04949 0.022947 0.017840 0.005077
3.86434 6.29179 14.68128 -0.014645 -0.005222 -0.018115
1.70962 12.93224 7.00740 -0.017557 0.017961 0.027963
0.30708 6.10994 7.05105 0.046882 0.018366 -0.010379
2.43050 13.17971 14.59278 0.089171 0.002479 0.020033
3.82813 13.77238 7.86297 -0.003243 0.027514 0.010585
1.73727 5.43417 13.79354 -0.023088 -0.046002 -0.027358
0.31463 14.00646 13.63602 -0.006642 -0.061911 0.046093
2.43539 5.29934 7.98170 0.003637 0.016055 -0.010175
0.31833 5.43469 13.79360 0.033215 -0.020903 -0.002618
2.41967 13.78552 7.88770 -0.025734 -0.004963 0.052227
3.85502 5.30178 7.98233 0.014059 0.045992 -0.041434
1.72498 14.03341 13.67775 0.017130 0.005039 -0.023944
0.30837 14.53940 8.93854 0.029826 0.028208 0.053816
2.44190 4.82042 12.71943 0.002991 -0.026007 -0.043114
3.88111 14.75120 12.67595 0.068154 0.021627 0.062892
1.73182 4.73325 9.08439 -0.011931 0.019622 -0.048475
3.86064 4.81915 12.71923 0.021108 -0.022397 -0.023824
1.72152 14.46734 8.93902 -0.028514 -0.012843 0.009970
0.31294 4.73046 9.08278 -0.000249 -0.012830 0.048465
2.42989 14.70954 12.63604 0.000666 0.000173 -0.030113
3.85826 14.79855 10.13113 0.026955 0.096628 -0.005170
1.73503 4.48758 11.52756 -0.030382 0.001756 0.008473
0.30478 15.03737 11.36988 0.000203 -0.024248 -0.007551
2.43973 4.45691 10.29000 -0.011341 0.001132 0.021555
0.31478 4.48727 11.52847 0.029199 -0.000599 -0.046122
2.43710 14.87471 10.10953 -0.005610 0.105963 -0.012200
3.85791 4.45801 10.29026 0.009671 0.001115 -0.003304
1.74401 15.06048 11.39487 -0.011148 -0.050903 -0.029717
8.10195 9.53058 5.76976 -0.014856 -0.011991 0.011329
5.98807 9.74855 15.84641 0.043292 0.064177 -0.008239
4.56731 9.74894 15.83253 0.028648 -0.012930 0.035133
6.68034 9.52474 5.74476 0.032126 0.003437 0.026112
4.54852 10.74399 5.86213 0.016952 0.076191 0.017136
6.69363 8.51417 15.73020 -0.058052 0.008966 0.004359
8.12095 10.97164 15.74698 -0.018056 -0.009820 -0.040336
5.97587 8.29539 5.89727 0.002975 0.004545 0.013940
8.11107 8.50602 15.75040 0.050231 -0.008124 0.004497
5.97154 10.75493 5.86713 -0.024960 0.003052 0.024960
4.55442 8.28981 5.89032 0.005921 -0.022218 0.011501
6.69123 10.98063 15.73244 -0.007079 0.021977 -0.014315
8.10225 11.93956 6.30856 0.008261 -0.036010 -0.010687
5.98853 7.34329 15.33340 0.020808 0.020564 0.012157
4.56239 12.16095 15.32715 -0.012896 0.029646 -0.003221
6.68266 7.13912 6.34503 0.027130 -0.004650 0.014449
4.57028 7.34230 15.33093 0.005178 0.016403 -0.003306
6.67307 11.92899 6.27898 -0.008228 -0.038986 -0.023107
8.10124 7.13898 6.35176 -0.016407 0.024280 0.004635
5.98548 12.17074 15.37698 0.058578 0.029520 0.061226
4.53436 12.93415 6.96379 -0.008991 -0.027725 0.001134
6.69442 6.29148 14.68321 -0.017979 0.002706 -0.003524
8.14363 13.29584 14.82477 0.057367 -0.072211 -0.000242
5.97891 6.12028 7.04960 -0.068642 -0.038590 0.048693
8.11239 6.28927 14.68868 0.030359 -0.000845 -0.018003
5.95719 12.96411 6.93037 -0.000058 0.010030 -0.042119
4.55842 6.11840 7.04843 0.020578 0.000441 0.019800
6.70701 13.29284 14.84883 0.031478 0.022717 0.039506
8.08962 13.94112 7.75672 0.012378 0.023891 0.003745
5.98675 5.43260 13.79411 0.030869 -0.032414 -0.052806
4.55290 14.22482 13.90761 -0.032058 -0.007721 -0.086285
6.68527 5.30223 7.98185 -0.028444 0.037170 -0.032328
4.56893 5.43109 13.79255 0.000228 0.008030 0.011568
6.66147 13.86749 7.77750 -0.020501 0.009397 0.020580
8.10420 5.29937 7.98063 -0.026167 -0.041295 0.072811
6.03468 14.22553 13.91866 -0.081397 -0.071465 -0.014788
4.54509 14.44457 8.90423 0.039558 0.067623 -0.017955
6.69255 4.81864 12.71903 -0.027452 0.009006 0.010866
8.10735 14.69061 12.66929 0.013552 0.053275 -0.043466
5.98062 4.73652 9.08412 0.044761 0.017477 -0.023129
8.11110 4.82068 12.71954 0.028675 0.000339 -0.003267
5.97994 14.40018 8.93626 0.052018 -0.106958 0.025702
4.56285 4.73687 9.08420 -0.035526 0.017823 -0.032776
6.71260 14.44308 12.65344 -0.016072 0.011194 -0.019361
8.09452 14.72112 10.13957 0.020541 -0.113071 0.048897
5.98426 4.48715 11.52714 0.041444 -0.001066 -0.004464
4.59624 14.78839 11.39873 0.016066 0.115942 -0.034176
6.68921 4.45767 10.28952 -0.031644 0.002771 0.009829
4.56591 4.48710 11.52675 -0.041991 -0.003261 0.007584
6.70395 14.55654 10.17464 0.011445 -0.089783 -0.046530
8.10728 4.45642 10.29017 0.015608 0.007855 -0.002480
6.00883 14.58206 11.42889 0.026729 0.065337 -0.038940
12.34651 9.52607 5.80446 0.024138 -0.063751 -0.004414
10.24062 9.71662 15.91733 0.045717 -0.032114 0.007083
8.82036 9.73234 15.89273 -0.022450 0.032114 -0.013211
10.93065 9.52813 5.80058 -0.045029 0.011918 0.005073
8.80821 10.76079 5.92103 -0.021099 -0.000099 0.015262
10.94748 8.48262 15.79985 -0.030822 0.009130 -0.019850
12.37775 10.93552 15.75147 0.053213 -0.060431 -0.011267
10.22513 8.29985 5.93435 0.017911 0.006956 0.001537
12.36837 8.48256 15.80429 0.003975 -0.030590 -0.041885
10.22573 10.75752 5.94780 0.002206 0.024889 0.013483
8.80631 8.30254 5.92557 -0.000603 -0.031106 0.013298
10.95869 10.93324 15.75358 -0.050743 0.016421 0.005588
12.34987 11.91666 6.38161 0.008351 -0.015676 0.021960
10.23807 7.32114 15.37456 0.035935 0.024232 -0.002303
8.84079 12.13385 15.37528 -0.002638 0.038638 -0.017784
10.93084 7.13589 6.35836 0.003175 -0.014403 0.013529
8.81800 7.33111 15.35848 -0.028300 0.015650 -0.003248
10.93037 11.92110 6.37762 0.009120 -0.012494 0.003995
12.34810 7.13200 6.35943 0.038547 0.012417 0.008858
10.25353 12.08966 15.31885 0.057051 -0.000326 -0.030767
8.80570 12.99946 6.94178 0.002650 -0.028347 -0.058690
10.94392 6.28315 14.69953 0.001104 -0.004426 0.000719
12.37784 13.08062 14.59324 -0.044806 0.016515 0.021836
10.22625 6.11186 7.05283 -0.000913 -0.033636 0.050681
12.36416 6.28356 14.69970 -0.036466 0.019986 0.029528
10.22359 12.98612 7.00433 0.016581 -0.020526 -0.039085
8.80744 6.11621 7.05204 0.027817 0.027995 -0.009865
10.97623 13.08509 14.60826 -0.064003 0.008976 -0.081758
12.34034 13.90141 7.83408 0.022293 0.028339 -0.044540
10.23741 5.43510 13.79662 0.000872 0.005820 0.017367
8.85097 14.10194 13.79877 -0.006574 -0.144790 -0.076975
10.93384 5.29018 7.98038 0.006302 0.038294 -0.028936
8.81888 5.43293 13.79518 -0.027372 0.017872 0.012011
10.92604 13.91183 7.83111 -0.016859 0.006734 -0.022176
12.35386 5.28700 7.98080 -0.026432 0.008591 0.009561
10.26472 13.98011 13.71782 0.048947 -0.034540 -0.002162
8.75964 14.64831 8.85690 -0.012843 0.031015 0.049705
10.94208 4.82496 12.72009 0.007366 -0.010322 -0.024320
12.36772 14.55381 12.58892 -0.037330 -0.088726 0.065814
10.23032 4.72743 9.08362 -0.035121 0.009606 -0.008655
12.36104 4.82567 12.72037 -0.026307 0.002168 0.002696
10.22988 14.76564 8.81216 0.023910 0.034027 -0.016526
8.81140 4.73124 9.08283 0.008005 0.018461 -0.028174
10.94177 14.58046 12.57424 -0.032103 0.098225 0.039875
12.34951 15.00372 10.10985 -0.049958 -0.015087 -0.030476
10.23492 4.48943 11.52790 -0.015805 0.005724 0.017038
8.77206 15.01730 11.37976 0.037274 -0.010959 -0.017315
10.93826 4.45396 10.29060 0.023457 0.003759 -0.003122
8.81591 4.48805 11.52690 -0.016059 0.004161 0.007117
10.92519 15.02845 10.09559 0.003570 -0.043678 0.017008
12.35723 4.45283 10.29165 -0.011352 0.004844 0.001510
10.23607 15.03496 11.39177 -0.073559 0.018975 -0.070309
16.58800 9.52064 5.78143 0.007598 -0.069710 0.008256
14.49944 9.72407 15.89774 -0.019907 -0.015917 -0.024156
13.08128 9.71302 15.92387 -0.016494 -0.026830 -0.039603
15.17142 9.52318 5.79635 0.021012 -0.028991 0.000404
13.05175 10.75051 5.95980 -0.027413 0.055618 0.029415
15.20193 8.49438 15.76893 0.052855 0.005818 0.004068
16.62109 10.95484 15.67200 -0.028746 -0.037449 -0.007451
14.46924 8.29451 5.93556 0.023308 -0.050920 0.017397
16.62078 8.49921 15.75193 -0.058134 0.050580 0.011909
14.46530 10.75083 5.95882 0.035415 -0.000970 0.008958
13.05102 8.29698 5.93833 0.026293 -0.065418 0.014512
15.20420 10.95097 15.69602 0.021521 -0.044078 0.015585
16.58760 11.90806 6.36961 0.003255 0.013573 0.015117
14.49330 7.32519 15.36738 -0.078143 -0.006977 0.024486
13.09042 12.07996 15.28799 -0.126600 0.012344 -0.056182
15.17866 7.13032 6.35672 0.008472 0.030200 -0.003760
13.07265 7.31845 15.37810 0.011283 0.022395 0.014898
15.16925 11.91313 6.38561 0.030612 0.021028 0.034714
16.59748 7.13046 6.35297 -0.033579 0.049470 -0.020512
14.50337 12.09968 15.25355 0.063811 -0.041785 0.004516
13.05577 12.96935 7.02394 -0.005800 -0.062189 -0.060623
15.19564 6.28839 14.69084 0.043599 -0.029551 -0.000568
16.61291 13.13844 14.52745 -0.017234 -0.032090 -0.022702
14.47620 6.10502 7.05387 -0.014855 0.058807 -0.043234
16.61541 6.28951 14.68725 -0.066907 -0.030220 0.010676
14.47209 12.96886 7.03842 -0.011928 -0.018796 0.026850
13.05748 6.10588 7.05229 -0.016488 0.008485 0.016419
15.20108 13.13022 14.54105 0.033039 -0.016159 -0.047668
16.59933 13.85554 7.89704 0.006139 0.034881 0.047054
14.48728 5.43664 13.79589 -0.037531 -0.004707 -0.000410
13.07670 13.96342 13.69012 0.036310 0.049949 0.107116
15.18552 5.28906 7.98099 -0.030431 -0.006262 0.009053
13.06752 5.43638 13.79706 0.052571 -0.019420 -0.020149
15.18207 13.88138 7.88908 0.031766 -0.000196 0.001493
16.60436 5.29278 7.98149 0.021642 -0.004004 0.005294
14.50321 13.98137 13.64284 0.023934 -0.005396 0.047796
13.04635 14.66637 8.85340 -0.049914 -0.082212 0.020658
15.19130 4.82290 12.72042 0.007781 -0.011005 -0.029121
16.60800 14.65659 12.57005 -0.046745 -0.041562 -0.009443
14.48100 4.72457 9.08285 -0.019557 -0.012082 0.041274
16.61034 4.82174 12.72066 -0.020215 -0.015546 -0.038543
14.48366 14.62926 8.88403 -0.025643 0.020431 0.010391
13.06184 4.72300 9.08352 0.005072 0.029628 -0.053298
15.19919 14.64250 12.57637 0.012056 -0.050635 -0.012808
16.61455 15.01515 10.10857 0.042439 0.062253 -0.005782
14.48389 4.48828 11.52882 0.004645 0.003718 -0.014578
13.05959 15.06840 11.40782 -0.031521 -0.095424 0.010900
15.18790 4.45256 10.29085 0.067195 0.005905 0.001219
13.06449 4.48925 11.52820 0.014195 0.001278 0.006044
15.17425 15.13329 10.08460 -0.036434 0.013880 -0.022953
16.60825 4.45429 10.29094 -0.050147 0.005632 0.006311
14.49562 15.08989 11.39329 0.001871 -0.019290 0.037616
7.49063 17.80466 9.09633 0.183540 0.154460 0.140613
9.72362 18.25741 9.58971 -0.193561 -0.034331 -0.087153
8.29656 17.21925 11.28338 -0.041571 0.058429 -0.117764
4.19362 15.78807 15.21990 -0.089801 0.166468 -0.140619
8.26666 16.83497 13.61792 -0.063781 0.136197 -0.048726
6.21776 18.03683 13.04440 0.032302 -0.135191 -0.029717
3.36988 16.92825 9.84040 0.079962 0.055627 0.058868
5.14753 18.54724 9.15335 -0.098717 0.202181 -0.018916
4.34707 18.84062 11.33301 0.082374 -0.123375 0.135860
5.58039 16.75086 10.94632 0.097196 0.019859 -0.179855
4.07168 16.85700 13.11922 -0.192526 0.051182 0.070920
10.59326 16.90330 12.32388 0.016409 -0.149269 -0.009005
11.87998 17.03859 9.91175 0.033069 -0.051957 0.135866
2.14321 17.11378 11.92598 0.100539 -0.015049 -0.144032
8.21094 16.16158 7.42872 -0.028898 -0.030701 0.056191
5.69218 16.33056 8.15411 0.023252 -0.066592 0.002053
10.47023 16.67480 7.82913 -0.098739 0.017238 0.060627
12.96637 16.43757 7.75794 -0.103515 -0.054905 0.041322
6.45574 16.08425 14.99952 0.047941 0.187213 0.202690
13.10879 17.09708 12.00098 0.073351 -0.171400 -0.059384
9.79298 15.63753 14.94075 0.087997 0.032773 -0.071354
12.30244 16.02574 14.05626 -0.012096 0.099024 0.176296
7.89036 14.82847 16.27453 -0.074001 0.034123 0.035354
14.36255 17.19787 9.91160 -0.058152 0.000418 -0.234452
-----------------------------------------------------------------------------------
total drift: 0.074013 0.109787 0.075161
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2066.7928415204 eV
energy without entropy= -2066.8537873033 energy(sigma->0) = -2066.81315678
d Force = 0.4250736E-01[ 0.209E-01, 0.641E-01] d Energy = 0.4259117E-01-0.838E-04
d Force = 0.9514542E+01[ 0.971E+01, 0.932E+01] d Ewald = 0.9514592E+01-0.497E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.042591 1 .order -0.042507 -0.064111 -0.020904
(g-gl).g = 0.129E+00 g.g = 0.133E+00 gl.gl = 0.198E+00
g(Force) = 0.133E+00 g(Stress)= 0.000E+00 ortho = 0.699E-03
gamma = 0.65171
trial = 0.48067
opt step = 0.71322 (harmonic = 0.71322) maximal distance =0.02037895
next E = -2066.797814 (d E = -0.04756)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.2690961E-02 (-0.2781400E+00)
number of electron 1023.9999599 magnetization
augmentation part 87.8026301 magnetization
free energy = -0.206679553199E+04 energy without entropy= -0.206685578856E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.8751528E-02 (-0.5009704E-02)
number of electron 1023.9999599 magnetization
augmentation part 87.8105662 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1934
0.1934
free energy = -0.206680428352E+04 energy without entropy= -0.206686364749E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.5528294E-02 (-0.1853499E-02)
number of electron 1023.9999599 magnetization
augmentation part 87.8062550 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4732
0.7995 0.1469
free energy = -0.206679875522E+04 energy without entropy= -0.206685976758E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.1032002E-02 (-0.8356424E-03)
number of electron 1023.9999599 magnetization
augmentation part 87.8011336 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5518
1.3348 0.1898 0.1309
free energy = -0.206679978722E+04 energy without entropy= -0.206685553853E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.1197562E-02 (-0.8586084E-03)
number of electron 1023.9999599 magnetization
augmentation part 87.8036919 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5754
1.6526 0.3688 0.1609 0.1193
free energy = -0.206679858966E+04 energy without entropy= -0.206686095010E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.1922551E-03 (-0.3771990E-03)
number of electron 1023.9999599 magnetization
augmentation part 87.8057744 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7138
2.2067 0.8965 0.2043 0.1475 0.1141
free energy = -0.206679839741E+04 energy without entropy= -0.206685696864E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.1643075E-03 (-0.1313826E-03)
number of electron 1023.9999599 magnetization
augmentation part 87.8044431 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6569
2.2941 0.9496 0.2451 0.1949 0.1435 0.1140
free energy = -0.206679823310E+04 energy without entropy= -0.206685750828E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) : 0.2338819E-03 (-0.3660287E-04)
number of electron 1023.9999599 magnetization
augmentation part 87.8055653 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6239
2.2981 0.9313 0.4789 0.2239 0.1137 0.1446 0.1769
free energy = -0.206679799922E+04 energy without entropy= -0.206685778895E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) : 0.5695329E-06 (-0.9607955E-05)
number of electron 1023.9999599 magnetization
augmentation part 87.8055653 magnetization
free energy = -0.206679799865E+04 energy without entropy= -0.206685749507E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
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E-fermi : -2.2752 XC(G=0): -2.7042 alpha+bet : -2.4308
Fermi energy: -2.2752185161
k-point 1 : 0.0000 0.0000 0.0000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 515.47584 515.47584 515.47584
Ewald 291385.52911-87616.14767 57885.43997 -666.54375 1634.35462 -712.51216
Hartree290529.78494-69810.63361 77507.82005 -568.28235 1478.59319 -628.30965
E(xc) -3999.92814 -4045.32136 -4058.37826 -0.38770 1.75343 -0.83874
Local ************144854.53867************ 1225.40407 -3091.43358 1342.75667
n-local -523.04997 -581.26403 -518.82866 -2.55803 -16.06770 -3.31455
augment 999.83835 1037.53299 1022.74381 4.96911 3.37530 3.70527
Kinetic 14848.55917 15622.30203 15731.13687 7.28838 -10.08385 -1.05624
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 62.9107740 -23.5171337 -28.2249358 -0.1102666 0.4914117 0.4305943
in kB 8.9834417 -3.3581656 -4.0304236 -0.0157457 0.0701719 0.0614874
external PRESSURE = 0.5316175 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 11220.00
direct lattice vectors reciprocal lattice vectors
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0.000000000 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000
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length of vectors
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0.404E+00 0.472E+03 0.387E+02 -.261E+00 -.472E+03 -.388E+02 0.150E-02 0.235E+00 0.272E-01 -.170E-02 0.297E-03 -.730E-03
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-----------------------------------------------------------------------------------------------
-.231E+01 -.123E+03 -.133E+02 -.398E-12 -.182E-11 -.455E-12 0.172E+01 0.123E+03 0.127E+02 0.650E+00 0.755E-01 0.689E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84399 9.51472 5.73016 -0.041846 -0.000074 -0.005418
1.74479 9.73790 15.83434 -0.233940 0.045087 0.015503
0.32319 9.73340 15.84845 0.215474 -0.054333 -0.014507
2.42148 9.51456 5.74057 0.045215 0.092312 0.006473
0.29028 10.74872 5.92559 0.066690 0.031799 0.028067
2.44733 8.50927 15.72558 0.083845 -0.058905 0.002866
3.86181 10.97539 15.68532 -0.067880 0.037495 -0.003924
1.72032 8.28924 5.90345 -0.095522 -0.071243 0.015243
3.86537 8.51732 15.71692 -0.044733 -0.037387 0.029799
1.70987 10.74174 5.89683 -0.059237 -0.017951 0.011589
0.29881 8.29169 5.91607 0.010220 0.009025 0.000841
2.44055 10.96492 15.66619 0.163932 -0.048053 0.041105
3.83349 11.90077 6.29358 -0.082883 -0.023990 0.010372
1.74194 7.33346 15.34158 -0.070961 0.078844 0.039410
0.31676 12.10767 15.21367 0.055546 -0.012815 0.019420
2.42946 7.13261 6.34083 0.049297 -0.018797 0.015192
0.32158 7.33090 15.34939 0.183066 -0.032390 0.007003
2.41177 11.90156 6.31630 0.109483 0.017328 -0.000395
3.85105 7.13515 6.33822 -0.073584 -0.080549 0.049412
1.73212 12.11623 15.22661 -0.058711 0.091662 0.019531
0.29224 12.95123 7.03240 0.051173 0.032458 0.016396
2.44467 6.28962 14.68232 0.088075 -0.017727 0.002654
3.84763 13.22980 14.69840 -0.066094 -0.030261 -0.044248
1.72660 6.11332 7.04943 0.000618 0.018579 0.001042
3.86459 6.29143 14.68105 -0.036853 -0.005506 -0.023279
1.71008 12.93262 7.00793 -0.053634 0.027837 0.035492
0.30695 6.11016 7.05104 0.059895 0.012738 -0.006656
2.42985 13.17891 14.59314 0.174098 -0.011596 0.040826
3.82831 13.77210 7.86422 -0.019450 0.037405 0.004731
1.73756 5.43371 13.79345 -0.070925 -0.052200 -0.029222
0.31493 14.00663 13.63620 -0.012627 -0.088894 0.071649
2.43523 5.29974 7.98123 0.009947 -0.002052 0.017308
0.31780 5.43470 13.79376 0.095672 -0.042309 -0.023035
2.41937 13.78605 7.88843 0.009900 -0.006703 0.057637
3.85494 5.30206 7.98202 0.010844 0.040569 -0.034368
1.72540 14.03180 13.67827 0.014631 0.045230 -0.064810
0.30834 14.53977 8.93910 0.032028 0.033130 0.062430
2.44187 4.82014 12.71932 0.006494 -0.027983 -0.044158
3.88148 14.74989 12.67466 0.071710 0.031202 0.095654
1.73167 4.73320 9.08432 -0.007658 0.034063 -0.085910
3.86031 4.81878 12.71940 0.060421 -0.031938 -0.049359
1.72189 14.46810 8.94010 -0.051296 -0.023061 -0.018880
0.31267 4.73078 9.08172 0.020644 -0.035679 0.107810
2.43067 14.70769 12.63540 -0.012205 -0.008703 -0.012773
3.85843 14.80219 10.13081 0.054680 0.073400 -0.008224
1.73546 4.48738 11.52741 -0.066910 0.001600 0.001584
0.30474 15.03718 11.37088 -0.000723 -0.020653 -0.028164
2.43990 4.45686 10.28941 -0.030901 -0.001691 0.050272
0.31416 4.48705 11.52870 0.092086 -0.003937 -0.075731
2.43742 14.87585 10.10964 -0.014765 0.113631 0.004115
3.85752 4.45791 10.29023 0.055621 0.005796 -0.026843
1.74395 15.05961 11.39527 -0.003328 -0.049064 -0.030634
8.10206 9.53061 5.77044 -0.039229 -0.019514 0.007874
5.98805 9.74846 15.84713 0.064791 0.096822 -0.015444
4.56719 9.74916 15.83423 0.058935 -0.043276 0.026359
6.68017 9.52479 5.74569 0.045403 0.022267 0.025003
4.54809 10.74387 5.86255 0.047132 0.115441 0.026023
6.69441 8.51420 15.73078 -0.126016 0.003316 -0.005638
8.12097 10.97229 15.74689 -0.002579 -0.022987 -0.038684
5.97604 8.29560 5.89768 -0.023993 0.018159 0.007891
8.11049 8.50634 15.75067 0.122066 -0.005350 0.006133
5.97166 10.75547 5.86835 -0.048617 -0.030723 0.013335
4.55427 8.28998 5.89058 0.033364 -0.008914 0.006787
6.69130 10.98160 15.73164 -0.013229 -0.019244 0.005691
8.10187 11.93899 6.30912 0.020443 -0.036260 -0.014834
5.98845 7.34320 15.33310 0.037883 0.028203 0.014648
4.56362 12.16024 15.32751 -0.038862 0.058942 -0.002316
6.68220 7.13969 6.34509 0.060935 -0.008044 0.012182
4.56985 7.34257 15.33032 0.034438 0.006982 -0.002300
6.67270 11.92920 6.27983 0.002530 -0.044009 -0.033303
8.10098 7.13948 6.35212 -0.014500 0.018484 0.005850
5.98604 12.17182 15.37781 0.081458 0.032093 0.067153
4.53405 12.93421 6.96417 -0.003525 -0.012724 0.008490
6.69491 6.29128 14.68282 -0.058269 0.033709 0.022627
8.14489 13.29767 14.82361 0.058923 -0.138886 0.036519
5.97900 6.12124 7.04891 -0.097325 -0.091726 0.097369
8.11228 6.28985 14.68925 0.066618 -0.036973 -0.051288
5.95651 12.96462 6.92979 0.008583 0.019096 -0.030547
4.55791 6.11859 7.04847 0.058917 0.018228 0.000827
6.70823 13.29657 14.85270 0.015859 0.001023 0.010777
8.08934 13.93991 7.75577 0.011043 0.047283 0.015625
5.98631 5.43276 13.79458 0.096481 -0.071061 -0.106714
4.55323 14.22381 13.90729 -0.042405 0.011715 -0.107333
6.68486 5.30206 7.98223 0.000391 0.078234 -0.090167
4.56963 5.43038 13.79224 -0.052424 0.031625 0.039023
6.66100 13.86818 7.77636 -0.012343 0.004326 0.037454
8.10455 5.29987 7.97997 -0.064550 -0.079951 0.131188
6.03480 14.22478 13.91848 -0.081500 -0.036044 0.003553
4.54570 14.44496 8.90470 0.023321 0.067163 -0.022223
6.69311 4.81814 12.71857 -0.086264 0.032857 0.060127
8.10834 14.69167 12.66997 -0.027614 0.039676 -0.071159
5.98030 4.73665 9.08374 0.069428 0.007709 0.004957
8.11071 4.82051 12.71989 0.073769 -0.006439 -0.031534
5.98042 14.39909 8.93705 0.046475 -0.111746 0.007259
4.56310 4.73700 9.08371 -0.073232 0.012789 -0.011815
6.71307 14.44477 12.65440 -0.027087 -0.007371 -0.033313
8.09520 14.71790 10.13944 0.024998 -0.108582 0.050015
5.98387 4.48695 11.52726 0.097146 -0.003066 -0.029618
4.59721 14.78862 11.39830 -0.000892 0.128029 -0.031588
6.68963 4.45759 10.28943 -0.075746 0.004624 0.003547
4.56651 4.48681 11.52657 -0.106335 0.001798 0.022204
6.70468 14.55420 10.17469 0.012045 -0.091218 -0.022803
8.10724 4.45648 10.28952 0.012962 0.000647 0.044455
6.00942 14.58084 11.42916 0.039003 0.087052 -0.053445
12.34656 9.52620 5.80465 0.035781 -0.084104 -0.008806
10.24047 9.71709 15.91685 0.077781 -0.063857 0.014045
8.82094 9.73281 15.89305 -0.076056 0.037448 -0.020829
10.93142 9.52756 5.80078 -0.101360 0.046322 0.007915
8.80796 10.76017 5.92149 -0.011557 0.025712 0.019988
10.94769 8.48292 15.79966 -0.064811 -0.001965 -0.022341
12.37683 10.93529 15.75007 0.126113 -0.091335 0.002568
10.22504 8.29973 5.93485 0.021106 0.029169 -0.007311
12.36817 8.48312 15.80436 0.012271 -0.074421 -0.053015
10.22559 10.75738 5.94821 0.024068 0.007114 0.012553
8.80618 8.30291 5.92621 0.005301 -0.046530 0.013266
10.95954 10.93272 15.75329 -0.129534 0.053557 -0.002196
12.35000 11.91656 6.38261 0.032852 -0.064313 -0.003723
10.23760 7.32088 15.37475 0.082414 0.039177 -0.000844
8.84140 12.13411 15.37558 -0.028585 0.069954 -0.034011
10.93066 7.13633 6.35860 -0.003048 -0.021524 0.012193
8.81825 7.33142 15.35859 -0.066590 0.025070 0.002830
10.93044 11.92091 6.37827 0.006796 -0.016834 -0.000828
12.34734 7.13252 6.35949 0.093049 0.010900 0.010223
10.25328 12.08954 15.31964 0.101486 -0.001510 -0.047396
8.80591 12.99876 6.94171 -0.019856 -0.026944 -0.065086
10.94369 6.28284 14.69978 0.022011 -0.002523 -0.000738
12.37714 13.08060 14.59246 0.015659 -0.015745 0.058290
10.22613 6.11270 7.05253 0.004484 -0.074956 0.086662
12.36488 6.28302 14.69971 -0.089662 0.045385 0.050655
10.22334 12.98617 7.00440 0.033268 -0.036613 -0.051503
8.80733 6.11639 7.05231 0.036221 0.054672 -0.036300
10.97660 13.08429 14.60760 -0.119449 0.023546 -0.092554
12.33998 13.90071 7.83251 0.065798 0.064414 0.005680
10.23727 5.43484 13.79669 0.012624 0.006280 0.018745
8.85135 14.10109 13.79708 -0.010573 -0.134891 -0.071245
10.93388 5.29015 7.98068 0.004308 0.067799 -0.068561
8.81930 5.43272 13.79541 -0.066524 0.033158 0.026581
10.92634 13.91164 7.83011 -0.045449 0.021071 -0.008619
12.35407 5.28744 7.98039 -0.042710 -0.009146 0.036932
10.26385 13.97837 13.71517 0.108797 -0.031610 0.049668
8.75972 14.64764 8.85530 -0.037254 0.031343 0.093182
10.94195 4.82483 12.72003 0.026036 -0.009179 -0.016007
12.36831 14.55659 12.58999 -0.082683 -0.091163 0.102717
10.23042 4.72760 9.08324 -0.057592 -0.003338 0.028409
12.36116 4.82552 12.72033 -0.048739 0.005741 0.013270
10.22937 14.76484 8.81207 0.057791 0.035900 -0.041032
8.81100 4.73107 9.08338 0.041336 0.043552 -0.100808
10.94232 14.58031 12.57382 -0.047803 0.121037 0.024837
12.34911 14.99776 10.11137 -0.051543 0.054945 -0.078024
10.23551 4.48936 11.52786 -0.071517 0.005295 0.023593
8.77229 15.01278 11.37992 0.050197 0.031709 -0.050990
10.93782 4.45395 10.29089 0.064786 0.005780 -0.038831
8.81573 4.48788 11.52663 0.000535 0.009298 0.025217
10.92534 15.02779 10.09490 -0.017298 -0.056811 0.040408
12.35740 4.45286 10.29145 -0.038752 0.003831 0.013214
10.23612 15.03584 11.39174 -0.073971 -0.003602 -0.084148
16.58796 9.52099 5.78151 0.011411 -0.106525 0.010120
14.49976 9.72421 15.89750 -0.066286 -0.045024 -0.023910
13.08064 9.71291 15.92289 0.020806 -0.009099 -0.032660
15.17152 9.52279 5.79656 0.030778 0.013437 -0.004758
13.05232 10.74929 5.96000 -0.052465 0.133745 0.049803
15.20125 8.49391 15.76953 0.124021 -0.000362 -0.003311
16.62134 10.95458 15.67113 -0.083417 -0.045129 0.004132
14.46897 8.29564 5.93528 0.037217 -0.127504 0.035435
16.62157 8.49813 15.75196 -0.152876 0.102337 0.024698
14.46563 10.75049 5.95940 0.040744 0.000174 0.006714
13.05102 8.29750 5.93839 0.010237 -0.087103 0.016890
15.20380 10.95051 15.69549 0.048773 -0.038688 0.019226
16.58827 11.90804 6.37086 -0.026354 -0.009447 -0.003585
14.49419 7.32409 15.36750 -0.158035 0.039147 0.049850
13.09127 12.07823 15.28754 -0.234450 0.103027 -0.101972
15.17864 7.13058 6.35657 -0.003910 0.023785 0.006969
13.07245 7.31823 15.37861 0.043132 0.015525 0.007233
15.16978 11.91264 6.38637 0.025619 0.036779 0.047016
16.59795 7.13081 6.35294 -0.072050 0.039670 -0.018473
14.50233 12.09898 15.25345 0.130720 -0.059780 0.006525
13.05674 12.96857 7.02443 -0.036535 -0.062901 -0.073649
15.19515 6.28823 14.69098 0.110923 -0.055295 -0.014101
16.61310 13.13837 14.52789 -0.045631 -0.041526 -0.029469
14.47580 6.10449 7.05449 0.015037 0.116165 -0.091213
16.61616 6.28902 14.68734 -0.156282 -0.034240 0.012862
14.47261 12.96874 7.03946 -0.005359 -0.040915 0.012705
13.05752 6.10626 7.05229 -0.038024 0.012727 0.011531
15.20075 13.12825 14.54050 0.028594 0.029541 -0.073545
16.59978 13.85563 7.89705 -0.016534 0.050955 0.072295
14.48750 5.43656 13.79593 -0.069311 -0.003758 0.006892
13.07603 13.96633 13.69164 0.026986 0.016525 0.114209
15.18554 5.28923 7.98103 -0.028888 -0.011463 0.007166
13.06741 5.43623 13.79716 0.078718 -0.029632 -0.030228
15.18184 13.88140 7.88996 0.076790 -0.010851 -0.018859
16.60418 5.29284 7.98156 0.024254 0.016100 -0.028597
14.50185 13.97938 13.64168 0.084440 -0.008980 0.085718
13.04644 14.66492 8.85392 -0.064512 -0.096975 0.007094
15.19086 4.82291 12.72088 0.056022 -0.024321 -0.062439
16.60818 14.65563 12.57072 -0.076378 -0.033043 -0.026753
14.48133 4.72485 9.08218 -0.056489 -0.026479 0.070221
16.61079 4.82150 12.72043 -0.078507 -0.006367 -0.011635
14.48406 14.62905 8.88416 -0.050007 0.036680 0.034541
13.06178 4.72300 9.08350 0.018732 0.039226 -0.074839
15.19855 14.64011 12.57594 0.023130 -0.033572 -0.015434
16.61443 15.01634 10.10930 0.045214 0.058676 -0.017251
14.48436 4.48808 11.52868 -0.049178 0.008352 -0.001806
13.05911 15.06642 11.40799 -0.014835 -0.095691 0.002748
15.18709 4.45246 10.29042 0.142466 0.005355 0.008108
13.06393 4.48926 11.52840 0.064561 -0.002472 -0.011676
15.17402 15.13631 10.08448 -0.052031 -0.004981 -0.014574
16.60881 4.45409 10.29064 -0.111470 0.008904 -0.003150
14.49457 15.08948 11.39375 0.032780 -0.019958 0.039087
7.49120 17.80716 9.09756 0.170480 0.168250 0.147696
9.72203 18.25755 9.58774 -0.176748 -0.039868 -0.059688
8.29469 17.21989 11.28384 -0.019411 0.064083 -0.138163
4.18683 15.79124 15.21352 -0.063567 0.155734 -0.123351
8.26393 16.83580 13.61619 -0.043745 0.117644 -0.033853
6.22144 18.04029 13.04710 -0.006247 -0.129376 -0.056185
3.36762 16.93212 9.84020 0.097353 0.046394 0.048411
5.14877 18.54957 9.15420 -0.106874 0.196558 -0.026450
4.34877 18.84330 11.33484 0.094055 -0.122104 0.131271
5.57923 16.75262 10.94542 0.111264 0.013106 -0.169293
4.07425 16.86128 13.11449 -0.217469 0.009073 0.092954
10.59197 16.90287 12.32359 0.050954 -0.173637 -0.001044
11.88195 17.03759 9.91206 0.004578 -0.077414 0.147526
2.14308 17.11352 11.92259 0.092428 -0.009219 -0.134722
8.20723 16.16250 7.43070 0.000051 -0.043404 0.040974
5.69627 16.33026 8.15770 -0.004661 -0.062349 -0.019188
10.46840 16.67590 7.83082 -0.099705 0.011069 0.055013
12.96511 16.43505 7.75677 -0.112361 -0.063826 0.055631
6.45032 16.08540 14.99891 0.071895 0.169633 0.193452
13.11279 17.09383 12.00073 0.066365 -0.172637 -0.078323
9.79539 15.64054 14.93683 0.095283 0.008576 -0.078103
12.30135 16.02775 14.06290 0.003600 0.087697 0.124553
7.89204 14.82822 16.26995 -0.099667 0.061980 0.059447
14.36001 17.19790 9.90212 -0.043534 0.014088 -0.214129
-----------------------------------------------------------------------------------
total drift: 0.057820 0.114849 0.066573
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2066.7979986481 eV
energy without entropy= -2066.8574950706 energy(sigma->0) = -2066.81783079
d Force = 0.5036275E-02[-0.406E-04, 0.101E-01] d Energy = 0.5157128E-02-0.121E-03
d Force = 0.4742999E+01[ 0.479E+01, 0.470E+01] d Ewald = 0.4743006E+01-0.666E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.2613417E-01 (-0.1113327E+01)
number of electron 1023.9999590 magnetization
augmentation part 87.7966242 magnetization
free energy = -0.206682413339E+04 energy without entropy= -0.206688105993E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.3316008E-01 (-0.1908025E-01)
number of electron 1023.9999590 magnetization
augmentation part 87.8260650 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1972
0.1972
free energy = -0.206685729347E+04 energy without entropy= -0.206691629339E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.2055862E-01 (-0.6334049E-02)
number of electron 1023.9999590 magnetization
augmentation part 87.8133574 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5185
0.8844 0.1526
free energy = -0.206683673485E+04 energy without entropy= -0.206689411207E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.2634427E-02 (-0.1830847E-02)
number of electron 1023.9999590 magnetization
augmentation part 87.7923712 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5853
1.3959 0.2171 0.1430
free energy = -0.206683936927E+04 energy without entropy= -0.206689218463E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.3451947E-02 (-0.2061903E-02)
number of electron 1023.9999589 magnetization
augmentation part 87.7963551 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6014
1.6813 0.4177 0.1713 0.1354
free energy = -0.206683591733E+04 energy without entropy= -0.206689757583E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.4821124E-03 (-0.1822092E-02)
number of electron 1023.9999590 magnetization
augmentation part 87.8071517 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7092
2.2008 0.8687 0.2099 0.1478 0.1187
free energy = -0.206683639944E+04 energy without entropy= -0.206688871582E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.1052345E-02 (-0.1043715E-02)
number of electron 1023.9999590 magnetization
augmentation part 87.8159252 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6645
2.3276 0.9547 0.2525 0.1928 0.1433 0.1161
free energy = -0.206683534709E+04 energy without entropy= -0.206689375632E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.1196836E-02 (-0.2786130E-03)
number of electron 1023.9999590 magnetization
augmentation part 87.8104135 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6159
2.3382 0.9541 0.3635 0.2264 0.1697 0.1444 0.1154
free energy = -0.206683415026E+04 energy without entropy= -0.206689055551E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) : 0.9006946E-04 (-0.6327882E-04)
number of electron 1023.9999590 magnetization
augmentation part 87.8064014 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6203
2.3516 0.8808 0.8808 0.2520 0.1922 0.1149 0.1517 0.1386
free energy = -0.206683406019E+04 energy without entropy= -0.206689102697E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.1244293E-04 (-0.4353384E-04)
number of electron 1023.9999590 magnetization
augmentation part 87.8003867 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6386
2.3846 1.1596 1.1596 0.2724 0.2158 0.1751 0.1440 0.1139 0.1220
free energy = -0.206683407263E+04 energy without entropy= -0.206689087327E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) : 0.7071327E-04 (-0.2097563E-04)
number of electron 1023.9999590 magnetization
augmentation part 87.7995139 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6269
2.3849 1.2405 1.2405 0.3859 0.2690 0.2020 0.1707 0.1437 0.1187 0.1129
free energy = -0.206683400192E+04 energy without entropy= -0.206689054929E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) : 0.7523508E-05 (-0.5462258E-05)
number of electron 1023.9999590 magnetization
augmentation part 87.7995139 magnetization
free energy = -0.206683399439E+04 energy without entropy= -0.206689086597E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
1 -57.8360 2 -57.7933 3 -57.7906 4 -57.8209 5 -57.8270
6 -57.7839 7 -57.8325 8 -57.8386 9 -57.8073 10 -57.8412
11 -57.8329 12 -57.7837 13 -57.8459 14 -57.8009 15 -57.7947
16 -57.8330 17 -57.7984 18 -57.8201 19 -57.8399 20 -57.8054
21 -57.8308 22 -57.8150 23 -57.9777 24 -57.8211 25 -57.8181
26 -57.8233 27 -57.8162 28 -57.8682 29 -57.9303 30 -57.8037
31 -57.8501 32 -57.8262 33 -57.8010 34 -57.8348 35 -57.8307
36 -57.8409 37 -57.9418 38 -57.8218 39 -58.3416 40 -57.8298
41 -57.8239 42 -57.9751 43 -57.8282 44 -58.2914 45 -58.5236
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51 -57.8150 52 -58.2220 53 -57.8397 54 -57.8360 55 -57.8367
56 -57.8208 57 -57.8448 58 -57.8096 59 -57.9369 60 -57.8431
61 -57.8350 62 -57.8580 63 -57.8359 64 -57.9110 65 -57.9402
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101 -57.8251 102 -58.3219 103 -57.8268 104 -58.3548 105 -57.8197
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131 -57.8195 132 -58.0043 133 -58.2073 134 -57.8285 135 -58.5749
136 -57.8410 137 -57.8251 138 -58.1217 139 -57.8416 140 -58.4910
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146 -58.3905 147 -57.8350 148 -58.8420 149 -58.4968 150 -57.8343
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156 -58.4745 157 -57.8227 158 -57.8233 159 -57.8423 160 -57.8180
161 -57.8419 162 -57.8114 163 -57.7789 164 -57.8397 165 -57.7827
166 -57.8585 167 -57.8386 168 -57.8144 169 -57.8521 170 -57.8379
171 -57.8422 172 -57.8318 173 -57.8467 174 -57.8653 175 -57.8367
176 -57.7850 177 -57.9010 178 -57.8211 179 -57.8074 180 -57.8236
181 -57.8133 182 -57.9040 183 -57.8227 184 -57.8178 185 -57.9209
186 -57.8221 187 -58.2011 188 -57.8346 189 -57.8234 190 -57.9639
191 -57.8344 192 -57.9597 193 -58.3168 194 -57.8229 195 -57.9125
196 -57.8360 197 -57.8257 198 -58.3731 199 -57.8347 200 -58.0123
201 -57.9754 202 -57.8326 203 -58.4355 204 -57.8162 205 -57.8315
206 -58.2475 207 -57.8200 208 -58.4788 209 -70.7729 210 -70.4678
211 -70.7361 212 -70.3067 213 -70.8975 214 -70.3301 215 -70.5517
216 -70.7398 217 -70.4210 218 -71.1421 219 -71.1367 220 -70.3697
221 -70.9702 222 -70.3183 223 -70.5054 224 -70.3962 225 -70.7165
226 -70.1189 227 -70.9482 228 -70.5711 229 -70.5729 230 -70.1288
231 -70.3345 232 -70.0996
E-fermi : -2.2754 XC(G=0): -2.7037 alpha+bet : -2.4308
Fermi energy: -2.2754258672
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.9491 2.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
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Hartree290520.47258-69748.21627 77450.32697 -575.41752 1477.81504 -629.38735
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-----------------------------------------------------------------------------------------------
-.166E+01 -.122E+03 -.129E+02 -.148E-11 0.182E-11 -.443E-11 0.169E+01 0.123E+03 0.127E+02 0.417E-01 -.770E-01 0.261E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84374 9.51523 5.73090 0.012574 0.025779 -0.000380
1.74291 9.73744 15.83496 0.006759 -0.006047 0.004669
0.32553 9.73250 15.84706 0.000369 -0.025891 -0.002323
2.42234 9.51550 5.74129 -0.037805 0.034347 0.013513
0.29111 10.74869 5.92731 0.006709 -0.003353 0.021079
2.44854 8.50747 15.72511 -0.044719 0.030104 0.025820
3.86217 10.97529 15.68767 0.019452 0.019865 -0.002574
1.71939 8.28853 5.90387 0.005351 -0.000691 0.004212
3.86507 8.51676 15.71769 0.017969 -0.032332 0.029731
1.70947 10.74239 5.89824 0.010711 -0.011962 0.013454
0.29900 8.29178 5.91616 -0.003055 -0.012678 -0.000645
2.44309 10.96411 15.66881 -0.014788 -0.011309 0.013380
3.83234 11.90169 6.29412 -0.017461 -0.023858 0.015513
1.74088 7.33266 15.34165 0.058819 0.030301 0.012984
0.31709 12.10677 15.21457 -0.001860 -0.007085 0.008646
2.43009 7.13264 6.34127 -0.008796 0.001486 0.000608
0.32311 7.32881 15.34996 -0.008359 0.046240 0.026489
2.41274 11.90271 6.31732 0.001292 0.005306 0.003149
3.85016 7.13463 6.33890 0.006849 -0.013394 0.013967
1.73178 12.11606 15.22853 0.039318 0.042624 0.036649
0.29344 12.95190 7.03347 -0.008963 0.038858 0.034578
2.44532 6.28806 14.68230 0.010753 -0.011644 -0.008411
3.84792 13.22856 14.69811 -0.017699 -0.037894 -0.049587
1.72685 6.11424 7.04935 -0.000983 -0.004892 0.009217
3.86431 6.29070 14.68021 -0.001482 0.026534 0.001783
1.70983 12.93380 7.00951 0.010087 0.009386 0.024330
0.30790 6.11078 7.05090 -0.009553 0.035692 -0.021677
2.43215 13.17734 14.59456 0.059516 0.013368 0.005829
3.82824 13.77235 7.86644 -0.007899 0.031568 -0.014344
1.73666 5.43191 13.79271 0.025264 -0.023789 -0.001028
0.31519 14.00519 13.63790 -0.013416 -0.058257 0.009257
2.43515 5.30038 7.98077 0.017351 0.008580 -0.003396
0.31876 5.43388 13.79358 -0.025440 -0.051294 -0.033976
2.41904 13.78682 7.89080 0.029110 -0.015907 0.040010
3.85501 5.30334 7.98082 -0.014251 -0.001384 0.018230
1.72639 14.02995 13.67788 0.022451 0.035166 -0.037474
0.30892 14.54105 8.94128 -0.010711 0.028896 0.029844
2.44195 4.81912 12.71827 0.000653 -0.020102 -0.011454
3.88352 14.74827 12.67433 -0.008827 0.075072 0.017564
1.73126 4.73379 9.08252 0.021686 0.002345 0.014807
3.86094 4.81753 12.71872 0.012295 -0.007929 0.001916
1.72150 14.46894 8.94155 -0.005644 -0.004249 -0.002867
0.31264 4.73064 9.08203 -0.003876 -0.012035 0.042029
2.43176 14.70436 12.63407 0.004206 -0.023439 -0.000625
3.85980 14.80983 10.13012 0.029784 0.040557 -0.018314
1.73489 4.48707 11.52718 -0.023502 -0.004953 -0.030746
0.30465 15.03645 11.37202 -0.012962 -0.018128 -0.025443
2.43958 4.45675 10.28939 -0.018185 0.007561 -0.012126
0.31492 4.48661 11.52760 -0.003701 0.005036 -0.034047
2.43767 14.88001 10.10991 0.004380 0.092426 -0.020560
3.85795 4.45786 10.28965 -0.009321 0.005158 -0.021965
1.74379 15.05717 11.39535 0.008948 -0.036352 -0.008016
8.10147 9.53028 5.77174 -0.001054 -0.017054 0.009521
5.98929 9.75020 15.84806 -0.008397 0.023383 -0.017115
4.56815 9.74869 15.83764 0.039888 -0.009477 0.001684
6.68076 9.52531 5.74776 -0.020865 0.016021 0.017258
4.54829 10.74594 5.86377 -0.005636 0.026155 0.011309
6.69326 8.51432 15.73165 0.005695 0.037698 -0.007682
8.12096 10.97293 15.74597 0.014528 0.021535 -0.038675
5.97585 8.29632 5.89852 0.005506 0.005815 0.014782
8.11190 8.50676 15.75125 -0.017184 0.019648 0.006889
5.97092 10.75578 5.87068 -0.013399 -0.038906 -0.000683
4.55467 8.29010 5.89117 -0.022440 -0.007785 0.013569
6.69116 10.98289 15.73040 0.042789 -0.007693 0.032085
8.10162 11.93732 6.30977 -0.003839 -0.013065 -0.018425
5.98906 7.34360 15.33288 -0.022380 0.022785 0.009110
4.56495 12.16020 15.32809 -0.012788 0.078565 0.010959
6.68263 7.14048 6.34544 -0.023331 -0.041100 0.034832
4.56980 7.34317 15.32923 0.039001 -0.027107 -0.004647
6.67214 11.92868 6.28062 0.008599 -0.008871 -0.026167
8.10024 7.14068 6.35285 0.031738 -0.020143 0.017885
5.98860 12.17428 15.38054 -0.003460 0.033919 0.063335
4.53345 12.93405 6.96498 -0.012548 0.036101 0.032102
6.69460 6.29159 14.68260 0.012307 0.008463 0.002110
8.14818 13.29807 14.82234 -0.017631 -0.112788 0.004477
5.97726 6.12107 7.04965 0.011972 -0.012747 0.024173
8.11339 6.29011 14.68922 -0.044830 -0.012179 -0.025343
5.95550 12.96586 6.92822 0.015400 0.004290 -0.018511
4.55821 6.11928 7.04856 0.003612 0.009200 -0.004676
6.71062 13.30293 14.85950 0.003295 -0.033910 -0.033322
8.08909 13.93878 7.75446 0.011537 0.058139 0.012903
5.98745 5.43163 13.79330 0.008598 -0.004011 -0.012259
4.55295 14.22233 13.90464 -0.033241 0.008534 -0.026220
6.68417 5.30331 7.98113 0.022826 0.016482 -0.008132
4.56981 5.42980 13.79246 -0.025623 0.001192 -0.008055
6.65996 13.86942 7.77516 0.035385 -0.027811 0.018570
8.10388 5.29916 7.98142 -0.031880 0.029592 -0.020856
6.03341 14.22280 13.91824 -0.008931 0.048202 0.003647
4.54719 14.44693 8.90505 0.007785 0.059585 -0.031537
6.69237 4.81794 12.71898 0.025546 -0.000534 -0.006270
8.10948 14.69424 12.66971 -0.061844 -0.021712 -0.048491
5.98111 4.73702 9.08319 -0.030002 0.011131 -0.003922
8.11150 4.82010 12.71988 0.002950 0.009867 -0.000738
5.98215 14.39504 8.93852 -0.014815 -0.092071 -0.008212
4.56208 4.73747 9.08264 0.011797 0.011928 -0.001082
6.71336 14.44750 12.65538 -0.039888 -0.030957 -0.025283
8.09683 14.71031 10.14019 0.013368 -0.091077 0.028708
5.98512 4.48653 11.52688 -0.029874 -0.001835 -0.001663
4.59884 14.79151 11.39696 0.014774 0.127555 0.020050
6.68885 4.45755 10.28934 0.007226 0.006198 -0.021406
4.56544 4.48635 11.52670 0.019190 -0.007856 -0.024406
6.70614 14.54842 10.17432 0.036150 -0.081628 0.035971
8.10742 4.45658 10.28929 -0.014010 0.000188 0.036630
6.01119 14.58046 11.42858 -0.002563 0.114712 -0.055794
12.34734 9.52478 5.80478 -0.016977 0.000531 -0.003076
10.24174 9.71663 15.91630 -0.050272 0.004629 0.021849
8.82045 9.73434 15.89320 -0.000418 -0.007607 -0.023490
10.93074 9.52750 5.80127 -0.019312 0.043637 0.004531
8.80732 10.75964 5.92267 0.029498 0.007359 0.011887
10.94677 8.48339 15.79891 0.024918 -0.041651 -0.020571
12.37773 10.93310 15.74774 -0.014100 -0.003767 -0.011401
10.22530 8.30010 5.93555 -0.019921 0.000262 -0.002180
12.36807 8.48262 15.80343 -0.015654 -0.047748 -0.040423
10.22583 10.75728 5.94914 -0.007306 0.002330 0.010244
8.80607 8.30262 5.92755 0.008335 -0.002577 -0.004894
10.95843 10.93289 15.75275 0.002616 -0.004262 0.009597
12.35086 11.91512 6.38424 -0.016177 -0.059874 -0.023722
10.23842 7.32119 15.37504 -0.004653 0.021155 -0.013279
8.84187 12.13591 15.37543 0.018871 -0.016821 -0.009629
10.93029 7.13667 6.35925 0.034913 -0.014880 0.009456
8.81737 7.33243 15.35882 0.043607 -0.006295 -0.004410
10.93070 11.92026 6.37937 0.024462 -0.031099 -0.015096
12.34788 7.13363 6.35978 0.019388 -0.044373 0.026231
10.25485 12.08931 15.32005 -0.013889 0.035312 -0.081297
8.80586 12.99706 6.94031 -0.019228 0.024451 -0.029304
10.94373 6.28227 14.70019 0.024005 0.016802 0.010729
12.37626 13.08025 14.59229 -0.033122 0.035131 0.037934
10.22599 6.11267 7.05372 0.002398 -0.007970 0.017236
12.36433 6.28300 14.70071 -0.023831 -0.002197 0.005168
10.22356 12.98554 7.00351 0.007024 -0.025134 -0.047086
8.80786 6.11777 7.05206 -0.034672 -0.028660 0.044512
10.97489 13.08339 14.60467 -0.009943 -0.009552 -0.040434
12.34066 13.90079 7.82996 0.027447 0.040231 0.006145
10.23730 5.43453 13.79717 0.001747 -0.004431 0.000184
8.85179 14.09700 13.79280 0.022419 -0.080730 -0.050256
10.93402 5.29141 7.97985 -0.027168 -0.001600 0.027247
8.81870 5.43302 13.79630 0.003101 -0.002177 -0.021142
10.92596 13.91175 7.82825 -0.005081 0.030209 -0.011645
12.35360 5.28801 7.98042 -0.020848 0.009199 0.006297
10.26449 13.97480 13.71165 0.014797 0.046801 0.049082
8.75912 14.64711 8.85440 -0.012879 -0.004850 0.098230
10.94223 4.82443 12.71961 -0.023413 0.010281 0.029463
12.36769 14.55953 12.59380 -0.069809 -0.026791 0.093829
10.22947 4.72782 9.08316 0.028630 0.015993 -0.008105
12.36042 4.82539 12.72052 0.025564 -0.002367 -0.010507
10.22964 14.76419 8.81112 0.025700 0.037132 -0.035194
8.81112 4.73161 9.08234 0.007438 0.007460 -0.011790
10.94232 14.58241 12.57359 -0.079948 0.138127 0.001660
12.34743 14.98869 10.11241 -0.016809 0.131697 -0.064250
10.23511 4.48936 11.52826 -0.039571 -0.000159 -0.020158
8.77367 15.00571 11.37919 -0.011763 0.087296 -0.083475
10.93836 4.45406 10.29061 -0.002802 0.008245 -0.021859
8.81544 4.48778 11.52665 0.016937 0.009656 0.016813
10.92527 15.02555 10.09452 -0.061802 -0.072713 0.008780
12.35694 4.45298 10.29136 0.016352 0.012365 -0.021842
10.23475 15.03727 11.39003 -0.000896 -0.069135 -0.045039
16.58811 9.51950 5.78185 0.040323 0.001822 0.013099
14.49899 9.72356 15.89662 -0.026184 -0.079729 -0.018606
13.07997 9.71253 15.92059 0.071433 -0.062755 -0.016576
15.17229 9.52238 5.79683 0.007905 -0.000890 -0.004803
13.05226 10.74984 5.96131 0.013137 0.016297 0.022121
15.20252 8.49312 15.77048 -0.026606 0.002225 -0.013785
16.62012 10.95324 15.66972 0.045462 -0.053446 0.018038
14.46924 8.29507 5.93551 0.024956 -0.081684 0.019674
16.61993 8.49829 15.75250 0.044333 0.002376 -0.007971
14.46698 10.74990 5.96052 -0.002096 0.038314 0.017580
13.05123 8.29667 5.93882 0.038910 -0.044095 -0.000862
15.20408 10.94897 15.69497 -0.004274 -0.041790 0.018638
16.58890 11.90782 6.37293 0.004919 -0.002329 -0.003397
14.49262 7.32298 15.36868 0.003255 0.031755 0.031865
13.08813 12.07731 15.28479 -0.020239 0.055059 -0.056902
15.17854 7.13148 6.35644 0.003528 -0.000288 0.011262
13.07295 7.31815 15.37961 -0.027448 -0.017347 -0.011299
15.17118 11.91253 6.38858 -0.000052 -0.006767 0.030394
16.59734 7.13218 6.35253 -0.023314 -0.032994 0.015161
14.50312 12.09662 15.25342 -0.001289 0.004743 -0.040762
13.05768 12.96603 7.02383 -0.026287 0.025213 -0.022729
15.19650 6.28687 14.69096 -0.058220 -0.008868 0.025306
16.61251 13.13744 14.52807 0.003302 -0.072914 -0.015034
14.47541 6.10588 7.05376 0.014541 0.056487 -0.036593
16.61437 6.28752 14.68775 0.022677 -0.030151 0.007512
14.47337 12.96772 7.04147 0.002852 -0.040367 0.003850
13.05686 6.10714 7.05252 -0.000754 0.013467 0.002325
15.20073 13.12548 14.53812 0.012750 -0.012906 -0.005477
16.60021 13.85678 7.89848 0.011131 0.036376 0.066059
14.48650 5.43634 13.79612 0.043004 -0.031624 -0.029967
13.07542 13.97160 13.69645 0.020721 -0.027568 0.110635
15.18502 5.28929 7.98124 -0.014994 0.021904 -0.031748
13.06875 5.43541 13.79675 -0.053327 0.020710 0.030253
15.18296 13.88122 7.89109 0.029341 0.007211 -0.003712
16.60435 5.29325 7.98114 0.014093 0.007194 -0.006802
14.50120 13.97583 13.64138 0.076741 0.045923 0.063413
13.04532 14.66056 8.85495 -0.020264 -0.082469 0.006535
15.19121 4.82244 12.72043 -0.004481 -0.011552 -0.044910
16.60698 14.65335 12.57132 -0.004642 -0.040351 -0.022201
14.48079 4.72480 9.08242 -0.011193 -0.011657 0.034299
16.61002 4.82098 12.71981 0.009062 -0.002794 -0.016462
14.48376 14.62942 8.88506 -0.057843 0.017624 0.014355
13.06203 4.72376 9.08199 -0.027715 0.006979 0.019559
15.19791 14.63540 12.57490 -0.000932 -0.012190 0.014251
16.61510 15.01950 10.11021 -0.024929 0.054323 -0.020456
14.48420 4.48790 11.52841 -0.009536 0.008741 -0.012501
13.05800 15.06118 11.40833 0.008577 -0.110399 0.014318
15.18849 4.45239 10.28985 0.012209 0.001686 0.035072
13.06423 4.48922 11.52850 0.025772 -0.000626 -0.024873
15.17261 15.14135 10.08398 -0.019027 -0.012262 0.031289
16.60759 4.45392 10.29008 0.002844 0.006002 0.006952
14.49344 15.08839 11.39530 0.014619 -0.024494 0.013270
7.49550 17.81471 9.10254 0.036837 0.173890 0.075799
9.71586 18.25701 9.58322 -0.081198 -0.013781 -0.011429
8.29113 17.22224 11.28192 0.026400 0.037358 -0.077872
4.17406 15.79967 15.20025 -0.004067 0.120604 -0.074084
8.25843 16.83951 13.61259 0.010020 0.057398 -0.016666
6.22758 18.04365 13.05059 -0.081013 -0.088157 -0.088612
3.36569 16.93961 9.84082 0.122157 0.032229 -0.004409
5.14879 18.55737 9.15513 -0.093949 0.146435 -0.038257
4.35349 18.84547 11.34052 0.116257 -0.086963 0.122941
5.57943 16.75586 10.94058 0.132887 0.005648 -0.111767
4.07435 16.86875 13.10826 -0.184402 -0.062934 0.097515
10.59077 16.89873 12.32310 0.092902 -0.213822 0.021480
11.88538 17.03436 9.91547 -0.059059 -0.091727 0.131923
2.14466 17.11290 11.91420 0.031943 0.020014 -0.114020
8.20093 16.16322 7.43487 0.029479 -0.047187 0.023710
5.70313 16.32853 8.16342 -0.023344 -0.023534 -0.029667
10.46334 16.67799 7.83477 -0.082832 -0.004922 0.037338
12.96077 16.42952 7.75587 -0.121195 -0.077958 0.053024
6.44252 16.09067 15.00167 0.096304 0.114901 0.142340
13.12089 17.08492 11.99879 0.079334 -0.162166 -0.076576
9.80135 15.64582 14.92863 0.075694 -0.032655 -0.088214
12.29956 16.03289 14.07663 0.050196 0.048127 0.033199
7.89293 14.82900 16.26333 -0.117394 0.100260 0.080333
14.35483 17.19823 9.88183 -0.005020 0.030969 -0.182502
-----------------------------------------------------------------------------------
total drift: 0.071846 0.106294 0.071142
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2066.8339943937 eV
energy without entropy= -2066.8908659667 energy(sigma->0) = -2066.85295158
d Force = 0.3584979E-01[ 0.195E-01, 0.522E-01] d Energy = 0.3599575E-01-0.146E-03
d Force = 0.3589772E+01[ 0.377E+01, 0.341E+01] d Ewald = 0.3589947E+01-0.175E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.035996 1 .order -0.035850 -0.052174 -0.019526
(g-gl).g = 0.129E+00 g.g = 0.129E+00 gl.gl = 0.133E+00
g(Force) = 0.129E+00 g(Stress)= 0.000E+00 ortho =-0.175E-03
gamma = 0.97341
trial = 0.40590
opt step = 0.63881 (harmonic = 0.64865) maximal distance =0.02160608
next E = -2066.839624 (d E = -0.04163)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.2684219E-02 (-0.3666569E+00)
number of electron 1023.9999579 magnetization
augmentation part 87.8044109 magnetization
free energy = -0.206683668614E+04 energy without entropy= -0.206689179108E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.1140645E-01 (-0.6280832E-02)
number of electron 1023.9999579 magnetization
augmentation part 87.8105129 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1933
0.1933
free energy = -0.206684809259E+04 energy without entropy= -0.206690604944E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.7307423E-02 (-0.2022842E-02)
number of electron 1023.9999579 magnetization
augmentation part 87.8082713 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5023
0.8531 0.1515
free energy = -0.206684078517E+04 energy without entropy= -0.206689562198E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.1046693E-02 (-0.6480377E-03)
number of electron 1023.9999579 magnetization
augmentation part 87.7999756 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5796
1.3911 0.2068 0.1408
free energy = -0.206684183186E+04 energy without entropy= -0.206689622880E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.1213524E-02 (-0.7218198E-03)
number of electron 1023.9999579 magnetization
augmentation part 87.8044807 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5867
1.6590 0.3909 0.1661 0.1309
free energy = -0.206684061833E+04 energy without entropy= -0.206689735375E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.3834855E-04 (-0.4974374E-03)
number of electron 1023.9999579 magnetization
augmentation part 87.8059693 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7155
2.2192 0.8866 0.2076 0.1473 0.1166
free energy = -0.206684057999E+04 energy without entropy= -0.206689450098E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.2531976E-03 (-0.2564633E-03)
number of electron 1023.9999579 magnetization
augmentation part 87.8063018 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6625
2.3274 0.9545 0.2415 0.1930 0.1429 0.1159
free energy = -0.206684032679E+04 energy without entropy= -0.206689655684E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) : 0.3624027E-03 (-0.9140189E-04)
number of electron 1023.9999579 magnetization
augmentation part 87.8063413 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6142
2.3360 0.9553 0.3613 0.2225 0.1147 0.1443 0.1650
free energy = -0.206683996439E+04 energy without entropy= -0.206689453741E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) : 0.2702848E-04 (-0.2903069E-04)
number of electron 1023.9999579 magnetization
augmentation part 87.8055095 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6279
2.3504 0.9216 0.9216 0.2423 0.1921 0.1144 0.1476 0.1337
free energy = -0.206683993736E+04 energy without entropy= -0.206689566065E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.6019123E-05 (-0.1475536E-04)
number of electron 1023.9999579 magnetization
augmentation part 87.8043148 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6432
2.3855 1.1881 1.1881 0.2616 0.2143 0.1738 0.1443 0.1135 0.1200
free energy = -0.206683994338E+04 energy without entropy= -0.206689483634E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.2538215E-04 (-0.6208149E-05)
number of electron 1023.9999579 magnetization
augmentation part 87.8039349 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6247
2.3969 1.2386 1.2386 0.3611 0.2663 0.2003 0.1688 0.1438 0.1129 0.1197
free energy = -0.206683991799E+04 energy without entropy= -0.206689504102E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.2480811E-06 (-0.1671637E-05)
number of electron 1023.9999579 magnetization
augmentation part 87.8039349 magnetization
free energy = -0.206683991824E+04 energy without entropy= -0.206689516475E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
1 -57.8360 2 -57.7933 3 -57.7898 4 -57.8208 5 -57.8267
6 -57.7847 7 -57.8334 8 -57.8391 9 -57.8080 10 -57.8411
11 -57.8323 12 -57.7849 13 -57.8445 14 -57.8009 15 -57.7936
16 -57.8330 17 -57.7992 18 -57.8195 19 -57.8406 20 -57.8058
21 -57.8302 22 -57.8152 23 -57.9771 24 -57.8201 25 -57.8176
26 -57.8223 27 -57.8158 28 -57.8678 29 -57.9289 30 -57.8034
31 -57.8506 32 -57.8259 33 -57.8006 34 -57.8336 35 -57.8303
36 -57.8413 37 -57.9409 38 -57.8218 39 -58.3455 40 -57.8295
41 -57.8239 42 -57.9723 43 -57.8275 44 -58.2912 45 -58.5246
46 -57.8229 47 -58.0755 48 -57.8074 49 -57.8256 50 -58.1919
51 -57.8143 52 -58.2197 53 -57.8390 54 -57.8355 55 -57.8375
56 -57.8201 57 -57.8449 58 -57.8093 59 -57.9370 60 -57.8425
61 -57.8343 62 -57.8572 63 -57.8366 64 -57.9100 65 -57.9394
66 -57.8271 67 -57.8445 68 -57.8330 69 -57.8234 70 -57.8946
71 -57.8347 72 -57.9291 73 -57.8293 74 -57.8250 75 -58.2761
76 -57.8267 77 -57.8319 78 -57.9498 79 -57.8137 80 -58.2906
81 -58.2722 82 -57.8205 83 -58.1392 84 -57.8325 85 -57.8066
86 -58.2515 87 -57.8364 88 -58.2429 89 -58.2628 90 -57.8341
91 -58.3561 92 -57.8315 93 -57.8376 94 -58.3809 95 -57.8271
96 -58.0934 97 -58.2179 98 -57.8308 99 -58.6093 100 -57.8174
101 -57.8249 102 -58.3211 103 -57.8271 104 -58.3539 105 -57.8197
106 -57.8853 107 -57.8618 108 -57.8220 109 -57.8561 110 -57.8530
111 -57.8777 112 -57.8486 113 -57.8544 114 -57.8635 115 -57.8406
116 -57.8990 117 -57.8833 118 -57.8588 119 -57.9560 120 -57.8345
121 -57.8507 122 -57.8908 123 -57.8380 124 -57.9333 125 -57.9131
126 -57.8407 127 -57.9434 128 -57.8286 129 -57.8441 130 -57.8908
131 -57.8193 132 -58.0036 133 -58.2082 134 -57.8288 135 -58.5784
136 -57.8413 137 -57.8249 138 -58.1224 139 -57.8418 140 -58.4932
141 -58.3291 142 -57.8363 143 -58.4676 144 -57.8386 145 -57.8384
146 -58.3900 147 -57.8351 148 -58.8388 149 -58.4996 150 -57.8344
151 -58.4453 152 -57.8229 153 -57.8353 154 -58.5541 155 -57.8274
156 -58.4730 157 -57.8223 158 -57.8222 159 -57.8411 160 -57.8177
161 -57.8414 162 -57.8110 163 -57.7780 164 -57.8391 165 -57.7826
166 -57.8587 167 -57.8382 168 -57.8131 169 -57.8516 170 -57.8392
171 -57.8404 172 -57.8310 173 -57.8468 174 -57.8644 175 -57.8365
176 -57.7835 177 -57.9007 178 -57.8217 179 -57.8055 180 -57.8231
181 -57.8135 182 -57.9031 183 -57.8216 184 -57.8156 185 -57.9213
186 -57.8221 187 -58.2013 188 -57.8343 189 -57.8235 190 -57.9632
191 -57.8336 192 -57.9557 193 -58.3191 194 -57.8225 195 -57.9123
196 -57.8363 197 -57.8251 198 -58.3747 199 -57.8353 200 -58.0125
201 -57.9734 202 -57.8326 203 -58.4331 204 -57.8166 205 -57.8318
206 -58.2443 207 -57.8199 208 -58.4722 209 -70.7800 210 -70.4765
211 -70.7385 212 -70.3098 213 -70.8996 214 -70.3336 215 -70.5552
216 -70.7295 217 -70.4211 218 -71.1396 219 -71.1361 220 -70.3665
221 -70.9702 222 -70.3207 223 -70.5082 224 -70.3973 225 -70.7171
226 -70.1233 227 -70.9412 228 -70.5632 229 -70.5709 230 -70.1240
231 -70.3329 232 -70.1009
E-fermi : -2.2755 XC(G=0): -2.7041 alpha+bet : -2.4308
Fermi energy: -2.2755300259
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2079 2.00000
2 -21.9500 2.00000
3 -21.9345 2.00000
4 -21.8576 2.00000
5 -21.7085 2.00000
6 -21.6321 2.00000
7 -21.6156 2.00000
8 -21.5634 2.00000
9 -21.5465 2.00000
10 -21.5430 2.00000
11 -21.5197 2.00000
12 -21.2682 2.00000
13 -21.2600 2.00000
14 -21.2443 2.00000
15 -21.2264 2.00000
16 -21.0925 2.00000
17 -21.0862 2.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 515.47584 515.47584 515.47584
Ewald 291378.93068-87519.45944 57789.53812 -681.85762 1627.49202 -710.34012
Hartree290514.57964-69712.19556 77418.04481 -579.43439 1477.38387 -629.97073
E(xc) -3999.94439 -4045.35813 -4058.43305 -0.43749 1.76937 -0.84716
Local ************144658.08065************ 1250.74145 -3083.88273 1343.00770
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Kinetic 14846.91244 15623.61909 15732.03035 8.58768 -9.86456 -1.39229
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total 63.3123787 -23.9443961 -27.7649267 0.1444795 -0.1492359 1.1018194
in kB 9.0407895 -3.4191772 -3.9647358 0.0206312 -0.0213104 0.1573360
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 11220.00
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.181E+01 -.122E+03 -.130E+02 0.625E-12 -.205E-11 -.131E-11 0.167E+01 0.122E+03 0.127E+02 0.202E+00 -.445E-01 0.378E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84360 9.51552 5.73133 0.043544 0.040591 0.002444
1.74183 9.73717 15.83531 0.145097 -0.034948 -0.001176
0.32687 9.73198 15.84626 -0.123767 -0.009640 0.004698
2.42283 9.51605 5.74170 -0.085140 0.001812 0.017463
0.29158 10.74867 5.92830 -0.027248 -0.023218 0.017130
2.44924 8.50644 15.72483 -0.118451 0.080095 0.039056
3.86238 10.97523 15.68902 0.069578 0.010115 -0.001679
1.71886 8.28813 5.90412 0.062911 0.039173 -0.002055
3.86489 8.51644 15.71814 0.053968 -0.029868 0.029752
1.70924 10.74276 5.89906 0.050814 -0.008623 0.014448
0.29911 8.29183 5.91621 -0.010664 -0.025253 -0.001543
2.44455 10.96364 15.67032 -0.117291 0.009748 -0.002278
3.83168 11.90222 6.29443 0.020368 -0.023733 0.018452
1.74027 7.33221 15.34169 0.133641 0.002950 -0.001837
0.31729 12.10625 15.21509 -0.034775 -0.003732 0.002502
2.43045 7.13266 6.34152 -0.042165 0.012968 -0.007759
0.32399 7.32762 15.35028 -0.117771 0.090642 0.037731
2.41330 11.90338 6.31790 -0.060827 -0.001610 0.005176
3.84965 7.13433 6.33929 0.052962 0.024842 -0.006311
1.73159 12.11597 15.22963 0.095432 0.014920 0.046502
0.29412 12.95229 7.03409 -0.043308 0.042678 0.045055
2.44570 6.28716 14.68230 -0.033002 -0.008309 -0.014553
3.84808 13.22785 14.69794 0.009903 -0.042263 -0.052340
1.72699 6.11477 7.04930 -0.002026 -0.018450 0.013855
3.86415 6.29028 14.67972 0.018510 0.044732 0.016057
1.70968 12.93448 7.01042 0.046612 -0.000970 0.018012
0.30844 6.11114 7.05082 -0.049204 0.048712 -0.030275
2.43346 13.17644 14.59538 -0.005702 0.027671 -0.013900
3.82820 13.77250 7.86771 -0.001189 0.028819 -0.024953
1.73614 5.43087 13.79229 0.080357 -0.008013 0.014838
0.31534 14.00436 13.63888 -0.014200 -0.040690 -0.026513
2.43510 5.30075 7.98050 0.021632 0.014556 -0.015197
0.31932 5.43341 13.79348 -0.094872 -0.056876 -0.040409
2.41885 13.78727 7.89215 0.039999 -0.020896 0.030204
3.85505 5.30408 7.98013 -0.028731 -0.025664 0.048542
1.72696 14.02888 13.67766 0.027382 0.029768 -0.022000
0.30925 14.54179 8.94253 -0.035435 0.026779 0.011560
2.44200 4.81853 12.71767 -0.002870 -0.015805 0.007236
3.88469 14.74734 12.67414 -0.055449 0.099095 -0.027028
1.73102 4.73413 9.08149 0.038353 -0.015883 0.072279
3.86130 4.81681 12.71834 -0.015305 0.005682 0.031258
1.72127 14.46942 8.94239 0.020523 0.006360 0.006064
0.31262 4.73055 9.08221 -0.017773 0.001357 0.004502
2.43239 14.70245 12.63331 0.013746 -0.032390 0.006319
3.86058 14.81421 10.12972 0.016085 0.022205 -0.024507
1.73457 4.48689 11.52706 0.001242 -0.008835 -0.049299
0.30460 15.03604 11.37267 -0.019944 -0.016621 -0.024194
2.43939 4.45668 10.28937 -0.010759 0.012722 -0.047719
0.31535 4.48636 11.52697 -0.058483 0.009996 -0.010335
2.43781 14.88240 10.11006 0.014879 0.081104 -0.034469
3.85819 4.45784 10.28931 -0.046519 0.004742 -0.019258
1.74370 15.05577 11.39540 0.016314 -0.029098 0.005177
8.10113 9.53009 5.77248 0.020615 -0.015562 0.010402
5.99000 9.75120 15.84859 -0.050508 -0.018694 -0.017933
4.56870 9.74841 15.83960 0.029526 0.009954 -0.012211
6.68111 9.52561 5.74895 -0.058761 0.012507 0.012817
4.54840 10.74712 5.86448 -0.035545 -0.024667 0.002861
6.69261 8.51439 15.73215 0.080317 0.057317 -0.008866
8.12095 10.97330 15.74545 0.024196 0.046969 -0.038611
5.97574 8.29674 5.89901 0.022431 -0.001115 0.018682
8.11271 8.50701 15.75158 -0.096165 0.033984 0.007405
5.97049 10.75596 5.87201 0.006628 -0.043538 -0.008657
4.55490 8.29017 5.89150 -0.054275 -0.007117 0.017375
6.69108 10.98362 15.72969 0.074979 -0.000979 0.047165
8.10147 11.93636 6.31015 -0.017835 0.000043 -0.020622
5.98940 7.34383 15.33276 -0.056914 0.019859 0.005978
4.56571 12.16018 15.32842 0.001734 0.090139 0.018622
6.68288 7.14094 6.34563 -0.071426 -0.059901 0.047609
4.56977 7.34351 15.32861 0.041729 -0.046470 -0.005809
6.67182 11.92839 6.28108 0.012317 0.011165 -0.022264
8.09982 7.14137 6.35326 0.058459 -0.042283 0.024753
5.99006 12.17570 15.38211 -0.051803 0.034917 0.061314
4.53311 12.93397 6.96545 -0.017458 0.064073 0.045549
6.69442 6.29177 14.68247 0.052887 -0.005843 -0.009521
8.15007 13.29830 14.82161 -0.061876 -0.098447 -0.014027
5.97626 6.12098 7.05007 0.074614 0.032020 -0.017474
8.11403 6.29026 14.68919 -0.108680 0.001979 -0.010467
5.95493 12.96657 6.92731 0.019068 -0.003951 -0.011599
4.55838 6.11967 7.04861 -0.028151 0.003936 -0.007857
6.71200 13.30659 14.86340 -0.003503 -0.053590 -0.058832
8.08894 13.93813 7.75370 0.011263 0.064366 0.010800
5.98810 5.43098 13.79256 -0.041834 0.034377 0.042021
4.55279 14.22148 13.90312 -0.027940 0.006995 0.020181
6.68378 5.30402 7.98050 0.035908 -0.019023 0.038933
4.56991 5.42946 13.79260 -0.010424 -0.016402 -0.035071
6.65936 13.87013 7.77448 0.062957 -0.046194 0.008333
8.10350 5.29875 7.98225 -0.013900 0.091949 -0.107660
6.03261 14.22167 13.91810 0.032475 0.095868 0.003641
4.54805 14.44806 8.90525 -0.000913 0.055333 -0.036974
6.69194 4.81782 12.71921 0.089582 -0.019904 -0.044568
8.11013 14.69572 12.66957 -0.080562 -0.056561 -0.035540
5.98158 4.73723 9.08287 -0.086617 0.013044 -0.009022
8.11195 4.81986 12.71987 -0.037161 0.019189 0.016930
5.98315 14.39272 8.93937 -0.050018 -0.080132 -0.018201
4.56150 4.73774 9.08203 0.060061 0.011346 0.005153
6.71352 14.44907 12.65594 -0.047864 -0.044156 -0.020898
8.09777 14.70595 10.14063 0.007323 -0.081094 0.016164
5.98584 4.48629 11.52667 -0.102184 -0.001229 0.014388
4.59978 14.79317 11.39619 0.024066 0.127852 0.049320
6.68841 4.45753 10.28930 0.054646 0.006972 -0.035730
4.56483 4.48609 11.52677 0.090602 -0.013498 -0.051233
6.70698 14.54511 10.17410 0.049645 -0.076277 0.070287
8.10753 4.45664 10.28916 -0.029452 -0.000205 0.032395
6.01220 14.58024 11.42824 -0.025828 0.130382 -0.057658
12.34779 9.52397 5.80486 -0.047284 0.049003 0.000174
10.24246 9.71636 15.91599 -0.123725 0.043993 0.026434
8.82016 9.73522 15.89328 0.042805 -0.033413 -0.025026
10.93035 9.52747 5.80155 0.027329 0.042326 0.002571
8.80695 10.75933 5.92335 0.053101 -0.002964 0.007274
10.94625 8.48366 15.79847 0.076349 -0.064839 -0.019656
12.37825 10.93185 15.74641 -0.094212 0.047003 -0.019568
10.22544 8.30031 5.93595 -0.043516 -0.016231 0.000730
12.36801 8.48234 15.80291 -0.031405 -0.032817 -0.033314
10.22596 10.75723 5.94968 -0.025001 -0.000376 0.008991
8.80601 8.30245 5.92832 0.010172 0.022486 -0.015325
10.95780 10.93299 15.75244 0.078038 -0.037506 0.016288
12.35135 11.91430 6.38518 -0.044345 -0.057546 -0.035241
10.23888 7.32136 15.37521 -0.054050 0.010993 -0.020298
8.84214 12.13695 15.37534 0.046100 -0.066449 0.004416
10.93008 7.13686 6.35962 0.056797 -0.011054 0.007838
8.81687 7.33302 15.35896 0.106703 -0.024170 -0.008469
10.93086 11.91988 6.37999 0.034554 -0.039527 -0.023290
12.34818 7.13427 6.35996 -0.022606 -0.076344 0.035510
10.25575 12.08917 15.32028 -0.080027 0.056736 -0.100806
8.80583 12.99608 6.93951 -0.018865 0.054157 -0.008780
10.94375 6.28194 14.70043 0.025597 0.027972 0.017478
12.37576 13.08005 14.59218 -0.061459 0.064083 0.026242
10.22592 6.11265 7.05440 0.001001 0.030372 -0.022621
12.36402 6.28299 14.70129 0.013320 -0.029158 -0.020382
10.22369 12.98517 7.00300 -0.007918 -0.018657 -0.044785
8.80816 6.11856 7.05191 -0.074724 -0.076057 0.090286
10.97390 13.08288 14.60299 0.053371 -0.028758 -0.010180
12.34105 13.90083 7.82850 0.006155 0.026546 0.006957
10.23732 5.43434 13.79745 -0.004409 -0.010619 -0.010325
8.85204 14.09465 13.79035 0.040202 -0.051335 -0.038715
10.93411 5.29214 7.97937 -0.044957 -0.041473 0.082063
8.81836 5.43319 13.79682 0.043030 -0.022601 -0.048579
10.92574 13.91181 7.82717 0.017936 0.035870 -0.013444
12.35333 5.28833 7.98044 -0.008353 0.019692 -0.011280
10.26486 13.97275 13.70963 -0.038664 0.092420 0.048424
8.75877 14.64681 8.85389 0.000710 -0.024630 0.100935
10.94239 4.82420 12.71937 -0.051709 0.021339 0.055596
12.36733 14.56122 12.59600 -0.062045 0.009137 0.086560
10.22892 4.72794 9.08311 0.078075 0.026997 -0.029054
12.35999 4.82531 12.72063 0.068339 -0.007114 -0.024086
10.22979 14.76381 8.81057 0.007722 0.038228 -0.032142
8.81119 4.73193 9.08175 -0.011718 -0.013334 0.039131
10.94232 14.58362 12.57346 -0.098566 0.148230 -0.010628
12.34647 14.98349 10.11302 0.003323 0.173332 -0.056851
10.23488 4.48936 11.52849 -0.021540 -0.003390 -0.045015
8.77446 15.00166 11.37878 -0.046931 0.117960 -0.102142
10.93866 4.45412 10.29045 -0.041289 0.009545 -0.012353
8.81527 4.48772 11.52666 0.026479 0.009814 0.012214
10.92523 15.02426 10.09430 -0.087066 -0.082361 -0.009371
12.35668 4.45304 10.29131 0.047758 0.017120 -0.041880
10.23396 15.03809 11.38906 0.040405 -0.106220 -0.023920
16.58820 9.51865 5.78204 0.056779 0.063643 0.014724
14.49855 9.72318 15.89612 -0.003412 -0.099723 -0.015501
13.07959 9.71232 15.91927 0.101242 -0.093853 -0.007332
15.17273 9.52215 5.79698 -0.004928 -0.008955 -0.004849
13.05223 10.75015 5.96206 0.050810 -0.050642 0.006289
15.20325 8.49267 15.77103 -0.113294 0.003967 -0.019598
16.61942 10.95248 15.66892 0.119725 -0.058014 0.026013
14.46940 8.29474 5.93565 0.017972 -0.055978 0.010713
16.61898 8.49839 15.75281 0.157387 -0.053972 -0.026266
14.46776 10.74957 5.96117 -0.026370 0.060331 0.023862
13.05134 8.29620 5.93907 0.055599 -0.019721 -0.011039
15.20424 10.94809 15.69467 -0.034621 -0.043537 0.018318
16.58927 11.90770 6.37411 0.022758 0.001666 -0.003346
14.49171 7.32235 15.36936 0.095548 0.027741 0.021931
13.08632 12.07678 15.28320 0.100715 0.027719 -0.031191
15.17848 7.13200 6.35636 0.007774 -0.014175 0.013753
13.07324 7.31810 15.38019 -0.068149 -0.035879 -0.021645
15.17198 11.91247 6.38985 -0.014648 -0.031676 0.021003
16.59699 7.13297 6.35229 0.004353 -0.074633 0.034335
14.50357 12.09527 15.25340 -0.075258 0.041952 -0.068124
13.05821 12.96457 7.02349 -0.020154 0.075893 0.006551
15.19728 6.28610 14.69094 -0.155446 0.017225 0.047847
16.61218 13.13691 14.52817 0.031031 -0.090767 -0.006864
14.47519 6.10667 7.05334 0.014213 0.022687 -0.005718
16.61334 6.28666 14.68798 0.125597 -0.028112 0.004572
14.47381 12.96714 7.04262 0.007723 -0.040254 -0.001319
13.05648 6.10766 7.05265 0.020754 0.014107 -0.003190
15.20072 13.12389 14.53676 0.004131 -0.037053 0.033473
16.60045 13.85744 7.89929 0.026690 0.028192 0.062588
14.48593 5.43621 13.79623 0.107632 -0.047803 -0.051047
13.07507 13.97462 13.69921 0.017526 -0.052442 0.108911
15.18472 5.28932 7.98136 -0.006873 0.040957 -0.054101
13.06952 5.43493 13.79652 -0.128998 0.049035 0.064588
15.18360 13.88112 7.89173 0.002769 0.017364 0.004714
16.60445 5.29349 7.98089 0.008396 0.002095 0.005532
14.50082 13.97379 13.64121 0.072050 0.077511 0.050620
13.04468 14.65806 8.85554 0.004531 -0.075336 0.006881
15.19141 4.82217 12.72018 -0.039102 -0.004486 -0.035116
16.60630 14.65205 12.57166 0.036582 -0.044373 -0.019613
14.48048 4.72478 9.08256 0.014723 -0.003284 0.013754
16.60957 4.82068 12.71946 0.059285 -0.000918 -0.019223
14.48359 14.62963 8.88557 -0.062616 0.007433 0.003170
13.06218 4.72421 9.08113 -0.054188 -0.011516 0.073368
15.19755 14.63270 12.57430 -0.014833 0.000332 0.031006
16.61548 15.02131 10.11074 -0.064051 0.051927 -0.022557
14.48410 4.48780 11.52826 0.013221 0.008862 -0.018446
13.05737 15.05817 11.40852 0.021386 -0.120866 0.020365
15.18929 4.45235 10.28952 -0.062520 -0.000554 0.050540
13.06440 4.48919 11.52857 0.003862 0.000341 -0.032359
15.17181 15.14424 10.08369 -0.000869 -0.017061 0.057550
16.60689 4.45383 10.28975 0.068744 0.004214 0.012683
14.49279 15.08776 11.39619 0.004748 -0.026598 -0.001705
7.49797 17.81903 9.10540 -0.042533 0.177967 0.033659
9.71231 18.25670 9.58062 -0.023403 0.005769 0.016523
8.28909 17.22359 11.28082 0.052353 0.022675 -0.041184
4.16673 15.80451 15.19264 0.030680 0.100460 -0.046079
8.25528 16.84164 13.61053 0.043119 0.022356 -0.006255
6.23109 18.04557 13.05259 -0.125442 -0.065512 -0.108701
3.36458 16.94390 9.84117 0.135909 0.022606 -0.037159
5.14880 18.56184 9.15566 -0.085544 0.114801 -0.042081
4.35620 18.84672 11.34378 0.128423 -0.065604 0.117805
5.57955 16.75773 10.93780 0.145445 0.001790 -0.078784
4.07441 16.87303 13.10469 -0.165579 -0.102788 0.099478
10.59008 16.89636 12.32281 0.115126 -0.236130 0.033956
11.88735 17.03251 9.91743 -0.096211 -0.097145 0.124015
2.14557 17.11255 11.90938 -0.002788 0.037890 -0.101669
8.19732 16.16363 7.43727 0.047376 -0.050593 0.012673
5.70707 16.32754 8.16670 -0.036724 -0.003618 -0.036523
10.46043 16.67919 7.83704 -0.072235 -0.014587 0.026323
12.95827 16.42634 7.75535 -0.130077 -0.085459 0.054129
6.43805 16.09370 15.00325 0.109266 0.084212 0.114293
13.12554 17.07980 11.99767 0.084409 -0.156394 -0.076827
9.80478 15.64885 14.92392 0.067166 -0.054990 -0.093410
12.29853 16.03583 14.08451 0.075987 0.026857 -0.015653
7.89345 14.82946 16.25953 -0.128271 0.123244 0.091723
14.35187 17.19841 9.87018 0.017223 0.039628 -0.164846
-----------------------------------------------------------------------------------
total drift: 0.070065 0.108044 0.072827
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2066.8399182425 eV
energy without entropy= -2066.8951647522 energy(sigma->0) = -2066.85833375
d Force = 0.5848791E-02[ 0.493E-03, 0.112E-01] d Energy = 0.5923849E-02-0.751E-04
d Force = 0.2222010E+01[ 0.228E+01, 0.216E+01] d Ewald = 0.2222044E+01-0.333E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.2010302E-01 (-0.9844782E+00)
number of electron 1023.9999556 magnetization
augmentation part 87.8004188 magnetization
free energy = -0.206686002101E+04 energy without entropy= -0.206690937781E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.3099315E-01 (-0.1711116E-01)
number of electron 1023.9999556 magnetization
augmentation part 87.8208377 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1995
0.1995
free energy = -0.206689101416E+04 energy without entropy= -0.206694989027E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.1931437E-01 (-0.5664073E-02)
number of electron 1023.9999556 magnetization
augmentation part 87.8117939 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4576
0.7680 0.1472
free energy = -0.206687169979E+04 energy without entropy= -0.206691836123E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.2521008E-02 (-0.2248257E-02)
number of electron 1023.9999556 magnetization
augmentation part 87.7982688 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5592
1.3447 0.1988 0.1341
free energy = -0.206687422080E+04 energy without entropy= -0.206693131258E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.3260532E-02 (-0.2640447E-02)
number of electron 1023.9999556 magnetization
augmentation part 87.7970305 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5683
1.6270 0.3587 0.1636 0.1239
free energy = -0.206687096026E+04 energy without entropy= -0.206691826560E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.1026011E-02 (-0.1481011E-02)
number of electron 1023.9999556 magnetization
augmentation part 87.8053486 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7009
2.1499 0.8785 0.2125 0.1480 0.1159
free energy = -0.206686993425E+04 energy without entropy= -0.206692245192E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.3198320E-04 (-0.6070907E-03)
number of electron 1023.9999556 magnetization
augmentation part 87.8119153 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6531
2.3011 0.9399 0.2324 0.1869 0.1432 0.1150
free energy = -0.206686996624E+04 energy without entropy= -0.206692087357E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.1027131E-02 (-0.2943702E-03)
number of electron 1023.9999556 magnetization
augmentation part 87.8101222 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6020
2.3156 0.9494 0.3337 0.2162 0.1138 0.1484 0.1369
free energy = -0.206686893911E+04 energy without entropy= -0.206691976260E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) : 0.1890832E-03 (-0.9984203E-04)
number of electron 1023.9999556 magnetization
augmentation part 87.8061007 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6200
2.3602 0.8942 0.8942 0.2385 0.1929 0.1466 0.1128 0.1206
free energy = -0.206686875002E+04 energy without entropy= -0.206691955455E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.1354863E-05 (-0.3255303E-04)
number of electron 1023.9999556 magnetization
augmentation part 87.8014284 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6403
2.4059 1.1631 1.1631 0.2643 0.2169 0.1743 0.1452 0.1183 0.1117
free energy = -0.206686875138E+04 energy without entropy= -0.206691985862E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) : 0.6410420E-04 (-0.1710246E-04)
number of electron 1023.9999556 magnetization
augmentation part 87.8002109 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6212
2.4212 1.2151 1.2151 0.3553 0.2614 0.2028 0.1665 0.1449 0.1182 0.1116
free energy = -0.206686868727E+04 energy without entropy= -0.206691912285E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.6539776E-05 (-0.5714566E-05)
number of electron 1023.9999556 magnetization
augmentation part 87.8002109 magnetization
free energy = -0.206686868073E+04 energy without entropy= -0.206691965421E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
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E-fermi : -2.2747 XC(G=0): -2.7033 alpha+bet : -2.4308
Fermi energy: -2.2747328590
k-point 1 : 0.0000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 515.47584 515.47584 515.47584
Ewald 291375.53017-87467.36670 57747.34320 -691.57064 1620.94767 -710.13920
Hartree290512.69754-69662.19968 77376.38948 -587.41797 1475.07910 -630.82189
E(xc) -4000.01410 -4045.42185 -4058.49894 -0.45916 1.78924 -0.86878
Local ************144556.03646************ 1268.04481 -3075.41717 1343.74616
n-local -522.42425 -582.16296 -518.33070 -2.81968 -16.93892 -2.56961
augment 999.47870 1038.12594 1022.38951 5.41877 3.67921 3.36159
Kinetic 14847.30568 15623.79397 15732.30343 9.21999 -9.58335 -1.31481
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 63.2203345 -23.7189809 -27.1049652 0.4161123 -0.4442286 1.3934683
in kB 9.0276459 -3.3869887 -3.8704956 0.0594194 -0.0634343 0.1989825
external PRESSURE = 0.5900538 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 11220.00
direct lattice vectors reciprocal lattice vectors
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0.000000000 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000
0.000000000 0.000000000 22.000000000 0.000000000 0.000000000 0.045454545
length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.161E+02 -.317E+03 0.102E+03 0.159E+02 0.317E+03 -.102E+03 0.141E+00 0.423E+00 0.688E-01 -.131E-02 -.274E-02 0.487E-02
-.285E+01 0.469E+03 -.507E+02 0.281E+01 -.469E+03 0.507E+02 0.167E-01 0.217E+00 -.260E-01 -.529E-03 0.815E-03 0.466E-03
-.110E+03 -.161E+03 -.446E+02 0.110E+03 0.159E+03 0.443E+02 -.521E-01 0.172E+01 0.296E+00 -.838E-02 -.126E-03 0.251E-01
0.956E+00 0.472E+03 0.389E+02 -.910E+00 -.472E+03 -.390E+02 -.733E-01 0.235E+00 0.676E-02 -.882E-03 0.668E-03 -.478E-03
-.248E+00 0.469E+03 -.505E+02 0.291E+00 -.470E+03 0.505E+02 -.369E-01 0.216E+00 -.370E-01 -.452E-03 0.107E-02 0.100E-02
-.104E+03 -.294E+03 0.931E+02 0.105E+03 0.294E+03 -.933E+02 -.872E+00 0.239E+00 0.238E+00 -.292E-02 -.580E-02 0.934E-02
-.173E+01 0.471E+03 0.390E+02 0.168E+01 -.472E+03 -.390E+02 0.527E-01 0.228E+00 0.122E-01 0.122E-03 0.439E-03 -.276E-03
-.132E+03 -.253E+03 -.669E+02 0.133E+03 0.251E+03 0.669E+02 -.104E+01 0.235E+01 0.213E-01 -.110E-01 -.332E-02 0.170E-01
0.911E+01 -.131E+04 0.535E+03 -.939E+01 0.131E+04 -.535E+03 0.444E-01 0.229E+01 -.488E+00 0.814E-01 -.595E-02 0.343E-02
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-.564E+02 -.121E+04 -.767E+02 0.573E+02 0.121E+04 0.768E+02 -.890E+00 -.127E+01 -.324E-01 0.710E-01 -.317E-02 -.232E-01
0.364E+03 -.828E+03 -.108E+04 -.358E+03 0.829E+03 0.107E+04 -.580E+01 -.436E+00 0.718E+01 -.845E-02 -.157E-01 0.172E-01
-.115E+03 -.119E+04 -.660E+03 0.114E+03 0.119E+04 0.659E+03 0.788E+00 -.244E+00 0.461E+00 0.819E-01 -.384E-01 0.182E-01
0.148E+02 -.142E+04 -.536E+03 -.163E+02 0.141E+04 0.533E+03 0.135E+01 0.595E+01 0.268E+01 0.159E-01 -.129E-01 0.121E-01
0.443E+03 -.109E+04 0.535E+03 -.439E+03 0.109E+04 -.531E+03 -.335E+01 -.127E+01 -.468E+01 -.324E-01 -.314E-01 -.706E-02
0.194E+03 -.141E+04 0.607E+03 -.193E+03 0.140E+04 -.601E+03 -.834E+00 0.836E+01 -.545E+01 -.237E-03 -.101E-01 -.126E-01
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0.305E+03 -.111E+04 -.599E+03 -.305E+03 0.111E+04 0.599E+03 -.710E+00 -.815E+00 0.609E+00 -.304E-01 -.365E-01 0.267E-01
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0.512E+03 -.123E+04 -.249E+03 -.505E+03 0.123E+04 0.246E+03 -.755E+01 0.179E+01 0.255E+01 -.133E-01 -.159E-01 0.264E-02
0.357E+02 -.858E+03 0.106E+04 -.348E+02 0.859E+03 -.106E+04 -.891E+00 -.868E+00 -.624E+01 0.259E-01 0.409E-02 0.515E-02
0.229E+03 -.877E+03 0.940E+03 -.227E+03 0.880E+03 -.935E+03 -.225E+01 -.275E+01 -.467E+01 0.342E-02 -.259E-01 -.132E-01
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-.284E+03 -.102E+04 0.947E+03 0.280E+03 0.102E+04 -.939E+03 0.382E+01 0.157E+00 -.768E+01 -.106E-01 0.153E-02 -.308E-04
0.877E+02 -.952E+03 -.972E+03 -.881E+02 0.950E+03 0.971E+03 0.483E+00 0.139E+01 0.860E+00 0.153E-01 -.368E-01 0.293E-01
-.360E+03 -.134E+04 -.404E+03 0.356E+03 0.133E+04 0.401E+03 0.402E+01 0.351E+01 0.350E+01 -.330E-01 -.192E-01 0.643E-01
-.260E+03 -.874E+03 -.103E+04 0.257E+03 0.873E+03 0.103E+04 0.282E+01 0.724E+00 0.300E+01 0.550E-01 -.515E-02 0.141E-02
-.322E+03 -.101E+04 -.929E+03 0.318E+03 0.101E+04 0.923E+03 0.357E+01 0.550E+00 0.633E+01 -.130E-01 -.426E-02 0.114E-01
-.471E+02 -.560E+03 -.125E+04 0.475E+02 0.562E+03 0.125E+04 -.555E+00 -.177E+01 0.790E+01 0.343E-01 -.246E-02 -.430E-02
-.403E+03 -.132E+04 0.282E+03 0.396E+03 0.131E+04 -.281E+03 0.703E+01 0.265E+01 -.104E+01 -.421E-02 -.422E-02 0.280E-01
-----------------------------------------------------------------------------------------------
-.179E+01 -.122E+03 -.133E+02 -.273E-11 0.909E-11 -.193E-11 0.167E+01 0.123E+03 0.127E+02 0.190E+00 -.134E+00 0.639E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84436 9.51680 5.73197 -0.047255 -0.003989 0.007278
1.74350 9.73604 15.83577 -0.016641 0.023279 0.005300
0.32602 9.73105 15.84526 0.040571 -0.041390 0.024040
2.42166 9.51684 5.74266 0.028420 -0.005050 0.011365
0.29164 10.74814 5.93005 0.025409 0.017982 0.018065
2.44762 8.50676 15.72531 0.077247 0.005764 0.030776
3.86419 10.97538 15.69085 -0.003144 0.033635 -0.006310
1.71949 8.28842 5.90441 -0.001744 0.031570 -0.001956
3.86583 8.51534 15.71940 0.000832 0.013996 0.027951
1.71003 10.74309 5.90050 -0.021370 -0.001266 0.012509
0.29903 8.29135 5.91625 0.026637 -0.019220 -0.000481
2.44402 10.96321 15.67235 0.021698 0.020032 -0.004290
3.83121 11.90243 6.29527 0.011472 0.030408 0.044611
1.74235 7.33164 15.34170 -0.044101 0.002042 0.001900
0.31679 12.10544 15.21586 0.077702 -0.029353 0.015876
2.43002 7.13297 6.34171 0.006576 0.002987 -0.003334
0.32264 7.32794 15.35155 0.069069 -0.023948 -0.020289
2.41275 11.90426 6.31883 -0.021111 -0.008020 0.008687
3.85010 7.13446 6.33969 -0.006133 0.029138 -0.011484
1.73340 12.11616 15.23217 -0.013712 0.016878 0.022916
0.29413 12.95375 7.03592 0.001085 0.012017 0.034869
2.44550 6.28574 14.68197 0.019269 0.025522 0.005892
3.84852 13.22595 14.69657 0.018904 0.003250 -0.068814
1.72714 6.11509 7.04954 -0.024746 0.014166 -0.019211
3.86433 6.29068 14.67940 0.012622 -0.016374 -0.023754
1.71050 12.93540 7.01207 -0.004369 -0.002663 0.021659
0.30812 6.11270 7.05005 -0.019932 -0.034569 0.036086
2.43516 13.17579 14.59620 -0.051834 0.022931 -0.022362
3.82812 13.77333 7.86892 0.015192 0.043971 -0.008179
1.73717 5.42926 13.79203 -0.015255 -0.014675 -0.000197
0.31524 14.00232 13.63965 0.038614 -0.018317 -0.068399
2.43551 5.30157 7.97981 -0.013222 -0.020358 0.034028
0.31802 5.43152 13.79246 0.031814 -0.018484 0.010465
2.41946 13.78743 7.89469 0.013078 -0.019122 0.007434
3.85448 5.30453 7.98023 0.009515 -0.006350 0.012206
1.72835 14.02806 13.67687 -0.022569 -0.013681 0.028639
0.30894 14.54339 8.94451 -0.001894 0.034413 0.002157
2.44200 4.81737 12.71700 0.006978 -0.013168 0.007012
3.88509 14.74821 12.67329 -0.054073 0.084069 -0.029584
1.73153 4.73426 9.08164 -0.009352 0.002381 0.016403
3.86146 4.81595 12.71848 -0.007440 -0.010627 -0.022424
1.72141 14.47023 8.94368 0.012360 0.027949 0.015188
0.31220 4.73047 9.08255 0.026832 0.015292 -0.032755
2.43356 14.69910 12.63239 -0.003526 -0.026733 -0.031869
3.86202 14.82076 10.12864 0.000291 0.015918 0.000407
1.73414 4.48645 11.52580 -0.001538 -0.007638 -0.024541
0.30410 15.03510 11.37306 0.005663 -0.011398 -0.015571
2.43890 4.45687 10.28832 0.014527 0.004991 -0.015850
0.31468 4.48622 11.52587 0.010064 0.005181 0.016000
2.43834 14.88748 10.10952 0.033672 0.048020 -0.025682
3.85752 4.45790 10.28843 0.011373 0.007227 -0.016470
1.74392 15.05320 11.39558 -0.004088 -0.002782 0.002102
8.10112 9.52949 5.77374 0.008305 0.033676 0.009433
5.98988 9.75218 15.84894 0.036175 -0.013017 -0.012161
4.57011 9.74825 15.84204 -0.031868 0.002602 -0.030870
6.68030 9.52630 5.75088 -0.007769 -0.032354 0.006213
4.54778 10.74822 5.86551 -0.006555 -0.055341 -0.000815
6.69345 8.51574 15.73264 -0.011773 0.013357 -0.027452
8.12147 10.97484 15.74388 0.051841 -0.032428 0.000089
5.97608 8.29728 5.90009 -0.043655 -0.033472 0.026327
8.11173 8.50809 15.75220 0.017646 -0.022891 -0.017443
5.97004 10.75526 5.87367 -0.000505 0.015463 -0.007794
4.55403 8.29011 5.89235 0.019189 0.045441 0.002278
6.69261 10.98462 15.72974 -0.000956 0.030388 0.048778
8.10088 11.93504 6.31022 0.002337 0.047272 -0.005983
5.98864 7.34458 15.33271 0.056756 0.009220 -0.006802
4.56681 12.16211 15.32929 0.000145 0.004849 0.055830
6.68166 7.14027 6.34695 0.036861 0.013674 0.006289
4.57064 7.34297 15.32762 -0.016691 0.001024 0.027225
6.67164 11.92823 6.28123 -0.010361 0.000056 -0.030793
8.10051 7.14141 6.35438 -0.023162 -0.053667 0.027110
5.99096 12.17842 15.38562 -0.023083 0.021723 0.046780
4.53225 12.93524 6.96709 0.010497 0.014827 -0.005699
6.69532 6.29190 14.68209 -0.054492 0.022870 0.006227
8.15134 13.29646 14.82030 -0.049042 -0.021246 -0.050556
5.97651 6.12155 7.05028 0.020875 0.000539 0.002333
8.11255 6.29050 14.68894 0.043227 0.005712 -0.010398
5.95455 12.96746 6.92580 0.016814 0.002193 0.011178
4.55801 6.12030 7.04850 -0.005086 -0.020384 0.013143
6.71382 13.31047 14.86751 -0.042370 -0.065950 -0.088187
8.08898 13.93864 7.75289 0.036059 0.058829 0.011881
5.98809 5.43083 13.79246 -0.001581 0.016264 0.008796
4.55196 14.22045 13.90145 0.012651 0.040447 0.059898
6.68401 5.30460 7.98047 -0.013186 -0.017714 0.029122
4.56982 5.42864 13.79201 -0.005387 0.014733 -0.003176
6.65991 13.87011 7.77371 0.026374 -0.062303 0.006232
8.10266 5.30019 7.98105 0.005534 -0.008228 0.027292
6.03222 14.22219 13.91799 0.033380 0.116330 0.024740
4.54921 14.45084 8.90472 -0.015843 0.041655 -0.036467
6.69331 4.81722 12.71856 -0.022976 0.004758 0.000534
8.10928 14.69653 12.66859 -0.028638 -0.090138 -0.033630
5.98034 4.73781 9.08224 0.020644 0.006727 0.009784
8.11176 4.81995 12.72022 0.022619 0.007502 -0.009928
5.98343 14.38776 8.94014 0.002995 -0.031162 0.022049
4.56201 4.73836 9.08130 -0.021749 -0.001295 0.036546
6.71270 14.45027 12.65626 -0.040447 -0.037790 -0.030034
8.09923 14.69815 10.14158 -0.006235 -0.063349 -0.016601
5.98461 4.48594 11.52669 0.028543 -0.004566 -0.036158
4.60160 14.79825 11.39619 -0.018399 0.117758 -0.002686
6.68898 4.45765 10.28845 -0.038665 0.008829 -0.001200
4.56595 4.48543 11.52576 -0.021207 -0.004187 -0.015644
6.70922 14.53886 10.17534 -0.023466 -0.071132 -0.015363
8.10703 4.45671 10.28969 0.019813 0.008616 -0.014538
6.01304 14.58279 11.42652 -0.026140 0.115806 0.038734
12.34738 9.52391 5.80497 0.029749 0.009690 0.007244
10.24077 9.71696 15.91614 0.018478 -0.034116 0.016806
8.82070 9.73570 15.89285 -0.035714 -0.000696 -0.024649
10.93041 9.52834 5.80200 0.002051 -0.025698 0.003434
8.80760 10.75884 5.92444 -0.005057 -0.028350 -0.001556
10.94719 8.48261 15.79745 -0.040521 0.038526 0.004664
12.37691 10.93114 15.74414 0.051310 -0.003104 -0.015706
10.22470 8.30025 5.93652 0.032469 0.006852 -0.002742
12.36725 8.48122 15.80145 0.025987 -0.021882 -0.022491
10.22560 10.75714 5.95062 0.012438 -0.010396 0.002360
8.80614 8.30271 5.92905 -0.006931 -0.015092 -0.006195
10.95863 10.93230 15.75237 -0.030997 0.031291 -0.019154
12.35106 11.91191 6.38570 0.018303 0.025792 -0.007041
10.23835 7.32185 15.37500 0.024539 -0.023107 -0.031756
8.84353 12.13693 15.37532 -0.003219 -0.032647 -0.020310
10.93103 7.13688 6.36031 -0.027801 -0.003382 0.006734
8.81850 7.33330 15.35896 -0.059611 -0.001044 -0.007685
10.93182 11.91850 6.38035 -0.019150 -0.021846 -0.024079
12.34811 7.13348 6.36097 0.011435 -0.012002 -0.004260
10.25525 12.09023 15.31840 0.013444 -0.054730 -0.055422
8.80538 12.99591 6.93821 0.000840 0.050157 -0.005598
10.94434 6.28209 14.70114 -0.032311 0.000051 -0.008273
12.37372 13.08118 14.59261 0.039429 0.018776 0.063937
10.22584 6.11329 7.05486 -0.019803 0.003149 0.003394
12.36388 6.28234 14.70164 -0.009967 -0.010997 0.004719
10.22370 12.98426 7.00132 0.000095 0.034102 -0.007262
8.80694 6.11800 7.05368 0.016830 0.018795 -0.008342
10.97370 13.08153 14.60044 0.003344 0.008946 -0.006004
12.34172 13.90148 7.82662 -0.032915 0.000661 -0.002897
10.23724 5.43386 13.79761 0.015185 0.020426 0.022605
8.85326 14.09028 13.78611 -0.078459 -0.019627 0.000193
10.93324 5.29224 7.98050 0.021153 0.011137 -0.010891
8.81883 5.43293 13.79647 -0.019242 0.006146 -0.011818
10.92582 13.91268 7.82540 0.003857 0.005561 -0.052412
12.35277 5.28921 7.98022 0.000798 0.001527 0.013730
10.26453 13.97193 13.70789 -0.028197 0.120292 0.023574
8.75831 14.64585 8.85538 0.029084 -0.068667 0.021111
10.94148 4.82435 12.72026 0.016006 -0.008320 -0.020457
12.36549 14.56376 12.60092 0.009562 0.052276 0.053585
10.22987 4.72870 9.08241 -0.026877 -0.008161 0.041370
12.36090 4.82505 12.72025 -0.022262 0.012127 0.010537
10.23016 14.76413 8.80911 -0.053234 0.019145 -0.004872
8.81103 4.73208 9.08177 -0.013179 0.003518 0.017976
10.94017 14.58853 12.57305 -0.059877 0.102908 0.040676
12.34520 14.98008 10.11261 0.000933 0.140070 0.001383
10.23410 4.48928 11.52783 0.021203 0.006193 -0.003758
8.77453 14.99862 11.37597 -0.049257 0.131317 -0.003463
10.93819 4.45442 10.28996 0.005961 0.009381 -0.004713
8.81562 4.48786 11.52695 -0.014331 0.004748 0.002510
10.92327 15.02068 10.09379 -0.002134 -0.070329 -0.046071
12.35736 4.45351 10.29033 -0.030094 0.006215 0.020078
10.23376 15.03690 11.38718 -0.034977 -0.134572 -0.058033
16.58956 9.51885 5.78263 -0.019909 0.030771 0.014709
14.49787 9.72049 15.89508 0.035554 -0.016298 -0.007492
13.08127 9.70997 15.91728 -0.059116 -0.005347 -0.009898
15.17323 9.52163 5.79708 -0.002515 0.017720 0.005954
13.05329 10.74948 5.96324 0.008012 -0.070041 -0.003625
15.20178 8.49213 15.77136 0.061096 -0.049348 -0.023888
16.62106 10.95015 15.66837 -0.033109 0.007878 0.027092
14.47001 8.29307 5.93606 0.016330 0.052112 -0.020875
16.62111 8.49734 15.75266 -0.052793 -0.012551 -0.005282
14.46826 10.75043 5.96258 0.004752 -0.037689 0.005041
13.05272 8.29512 5.93917 -0.032377 0.009795 -0.011268
15.20371 10.94591 15.69465 -0.000988 0.007968 -0.014961
16.59027 11.90756 6.37568 -0.000040 0.022239 0.015994
14.49255 7.32208 15.37077 -0.035386 -0.002345 0.006761
13.08602 12.07666 15.28033 0.026440 -0.015062 0.010269
15.17857 7.13241 6.35656 0.024192 -0.052288 0.017755
13.07215 7.31726 15.38052 0.015688 -0.035418 -0.017572
15.17278 11.91169 6.39207 0.009039 -0.028770 0.012015
16.59660 7.13243 6.35272 0.021943 -0.012713 -0.003446
14.50255 12.09431 15.25188 -0.020816 -0.037657 -0.032255
13.05852 12.96421 7.02315 -0.010032 0.032630 -0.016288
15.19496 6.28539 14.69197 0.055360 -0.021827 0.015481
16.61239 13.13419 14.52816 0.011622 -0.074076 -0.010953
14.47519 6.10826 7.05264 -0.001010 -0.025183 0.029890
16.61465 6.28485 14.68841 -0.038008 0.007202 0.024641
14.47459 12.96545 7.04419 -0.006862 0.018551 0.024850
13.05640 6.10867 7.05276 0.020610 -0.027353 0.022739
15.20080 13.12088 14.53560 0.030752 -0.007342 0.034648
16.60138 13.85897 7.90179 -0.016260 -0.000983 0.019136
14.48749 5.43500 13.79526 -0.062450 -0.003277 0.007278
13.07497 13.97766 13.70541 -0.008458 0.012000 0.004130
15.18416 5.29026 7.98034 0.023532 0.011145 -0.000831
13.06777 5.43535 13.79760 0.025769 -0.020512 -0.023536
15.18455 13.88136 7.89273 -0.044889 0.019737 0.019580
16.60477 5.29386 7.98067 -0.031052 0.013934 -0.007207
14.50187 13.97265 13.64208 -0.006435 0.062605 0.073014
13.04389 14.65296 8.85651 0.011403 -0.026710 0.039029
15.19084 4.82170 12.71906 0.037195 0.000223 -0.011303
16.60615 14.64927 12.57171 0.036406 -0.045975 -0.012875
14.48037 4.72468 9.08305 0.004186 0.019882 -0.025578
16.61025 4.82024 12.71854 -0.030080 -0.014799 -0.031262
14.48199 14.63008 8.88636 0.007473 -0.015137 -0.003166
13.06120 4.72457 9.08154 0.010036 0.004284 0.017496
15.19672 14.62897 12.57416 0.020040 0.032409 0.026408
16.61462 15.02496 10.11097 -0.060291 0.037185 -0.001058
14.48426 4.48785 11.52764 -0.020319 0.000774 -0.004508
13.05696 15.05137 11.40924 -0.003843 -0.120592 0.011918
15.18904 4.45228 10.29017 -0.028897 0.003855 -0.013831
13.06473 4.48917 11.52795 0.005171 0.001550 -0.030416
15.17067 15.14786 10.08455 -0.028953 -0.011653 0.035627
16.60742 4.45379 10.28958 0.002457 0.001348 -0.001840
14.49200 15.08632 11.39739 -0.021364 -0.043055 0.022718
7.50046 17.82891 9.11009 -0.153644 0.152365 -0.048633
9.70690 18.25640 9.57739 0.063669 0.046401 0.043801
8.28741 17.22594 11.27840 0.078943 -0.016210 0.041324
4.15725 15.81340 15.18109 0.078282 0.064058 0.016924
8.25185 16.84508 13.60753 0.070113 -0.016886 -0.012597
6.23323 18.04680 13.05299 -0.162773 -0.028797 -0.110291
3.36601 16.95034 9.84085 0.141070 0.009586 -0.079037
5.14695 18.57055 9.15549 -0.056636 0.059513 -0.041328
4.36275 18.84701 11.35087 0.134727 -0.030499 0.104459
5.58288 16.76034 10.93224 0.136206 0.008544 -0.025597
4.07088 16.87671 13.10192 -0.103718 -0.119861 0.057471
10.59164 16.88792 12.32316 0.121307 -0.253827 0.054923
11.88797 17.02783 9.92285 -0.126336 -0.059424 0.094091
2.14677 17.11288 11.90049 -0.060575 0.065651 -0.088315
8.19334 16.16309 7.44086 0.043745 -0.031240 0.011361
5.71171 16.32609 8.17045 -0.041717 0.022715 -0.030917
10.45483 16.68053 7.84075 -0.044758 -0.022604 0.007261
12.95199 16.42008 7.75582 -0.135566 -0.078993 0.032506
6.43424 16.09973 15.00793 0.111838 0.046065 0.052975
13.13381 17.06931 11.99444 0.124102 -0.122352 -0.054998
9.81098 15.65184 14.91537 0.041896 -0.061074 -0.056912
12.29877 16.04050 14.09507 0.132991 0.001331 -0.041028
7.89136 14.83277 16.25628 -0.104792 0.121858 0.069266
14.34813 17.19954 9.85047 0.018030 0.032509 -0.142847
-----------------------------------------------------------------------------------
total drift: 0.071136 0.102480 0.071005
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2066.8686807338 eV
energy without entropy= -2066.9196542141 energy(sigma->0) = -2066.88567189
d Force = 0.2865674E-01[ 0.143E-01, 0.430E-01] d Energy = 0.2876249E-01-0.106E-03
d Force =-0.6497420E+01[-0.633E+01,-0.666E+01] d Ewald =-0.6497286E+01-0.134E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.028762 1 .order -0.028657 -0.042966 -0.014347
(g-gl).g = 0.917E-01 g.g = 0.934E-01 gl.gl = 0.129E+00
g(Force) = 0.934E-01 g(Stress)= 0.000E+00 ortho = 0.212E-02
gamma = 0.71251
trial = 0.45248
opt step = 0.67208 (harmonic = 0.67931) maximal distance =0.01568876
next E = -2066.872174 (d E = -0.03226)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.1605934E-02 (-0.2318929E+00)
number of electron 1023.9999544 magnetization
augmentation part 87.8051361 magnetization
free energy = -0.206687029321E+04 energy without entropy= -0.206691819514E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.7420509E-02 (-0.4035157E-02)
number of electron 1023.9999545 magnetization
augmentation part 87.8091267 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1992
0.1992
free energy = -0.206687771372E+04 energy without entropy= -0.206693048267E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.4678973E-02 (-0.1326826E-02)
number of electron 1023.9999544 magnetization
augmentation part 87.8064334 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4541
0.7605 0.1477
free energy = -0.206687303474E+04 energy without entropy= -0.206691955122E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.6224201E-03 (-0.5268306E-03)
number of electron 1023.9999544 magnetization
augmentation part 87.8034389 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5607
1.3499 0.1981 0.1340
free energy = -0.206687365716E+04 energy without entropy= -0.206692528213E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.7592764E-03 (-0.6238361E-03)
number of electron 1023.9999545 magnetization
augmentation part 87.8035935 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5673
1.6294 0.3526 0.1637 0.1237
free energy = -0.206687289789E+04 energy without entropy= -0.206691988559E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.2681553E-03 (-0.3539705E-03)
number of electron 1023.9999544 magnetization
augmentation part 87.8055638 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7001
2.1471 0.8768 0.2125 0.1482 0.1158
free energy = -0.206687262973E+04 energy without entropy= -0.206692197203E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.6144655E-04 (-0.1457390E-03)
number of electron 1023.9999545 magnetization
augmentation part 87.8051640 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6533
2.3071 0.9423 0.2300 0.1830 0.1427 0.1149
free energy = -0.206687269118E+04 energy without entropy= -0.206692143524E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) : 0.2782986E-03 (-0.7309702E-04)
number of electron 1023.9999544 magnetization
augmentation part 87.8053222 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6007
2.3209 0.9508 0.3178 0.2167 0.1135 0.1486 0.1364
free energy = -0.206687241288E+04 energy without entropy= -0.206692104682E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.4189224E-04 (-0.2240298E-04)
number of electron 1023.9999544 magnetization
augmentation part 87.8049892 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6215
2.3645 0.9009 0.9009 0.2360 0.1897 0.1465 0.1125 0.1207
free energy = -0.206687237099E+04 energy without entropy= -0.206692099248E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.4246809E-05 (-0.8145441E-05)
number of electron 1023.9999544 magnetization
augmentation part 87.8049892 magnetization
free energy = -0.206687237524E+04 energy without entropy= -0.206692116869E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
1 -57.8345 2 -57.7940 3 -57.7887 4 -57.8184 5 -57.8253
6 -57.7851 7 -57.8370 8 -57.8379 9 -57.8104 10 -57.8391
11 -57.8316 12 -57.7873 13 -57.8427 14 -57.8021 15 -57.7921
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21 -57.8294 22 -57.8185 23 -57.9734 24 -57.8208 25 -57.8181
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171 -57.8389 172 -57.8303 173 -57.8449 174 -57.8617 175 -57.8371
176 -57.7846 177 -57.8988 178 -57.8207 179 -57.8044 180 -57.8231
181 -57.8145 182 -57.8998 183 -57.8202 184 -57.8141 185 -57.9204
186 -57.8216 187 -58.2038 188 -57.8353 189 -57.8216 190 -57.9594
191 -57.8343 192 -57.9511 193 -58.3190 194 -57.8240 195 -57.9121
196 -57.8368 197 -57.8273 198 -58.3786 199 -57.8332 200 -58.0154
201 -57.9706 202 -57.8322 203 -58.4220 204 -57.8163 205 -57.8328
206 -58.2379 207 -57.8202 208 -58.4549 209 -70.7879 210 -70.4966
211 -70.7413 212 -70.3189 213 -70.8997 214 -70.3372 215 -70.5663
216 -70.7048 217 -70.4252 218 -71.1341 219 -71.1406 220 -70.3666
221 -70.9686 222 -70.3211 223 -70.5086 224 -70.3909 225 -70.7194
226 -70.1330 227 -70.9341 228 -70.5472 229 -70.5687 230 -70.1139
231 -70.3334 232 -70.0985
E-fermi : -2.2744 XC(G=0): -2.7032 alpha+bet : -2.4308
Fermi energy: -2.2743503293
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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FORCE on cell =-STRESS in cart. coord. units (eV):
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Hartree290511.32713-69638.21552 77357.17078 -591.23827 1473.80155 -631.16179
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Total 63.2213968 -23.6126735 -26.8061064 0.5373168 -0.5787616 1.5394228
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-----------------------------------------------------------------------------------------------
-.190E+01 -.122E+03 -.130E+02 0.250E-11 -.250E-11 -.227E-12 0.166E+01 0.123E+03 0.127E+02 0.308E+00 -.395E-01 0.291E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84472 9.51743 5.73228 -0.091038 -0.025763 0.009558
1.74432 9.73549 15.83600 -0.094603 0.052127 0.008454
0.32561 9.73060 15.84477 0.119831 -0.056903 0.033571
2.42109 9.51722 5.74312 0.083344 -0.008542 0.008339
0.29167 10.74789 5.93089 0.050830 0.038313 0.018607
2.44683 8.50692 15.72554 0.172155 -0.030881 0.026767
3.86507 10.97545 15.69174 -0.038035 0.044943 -0.008502
1.71980 8.28857 5.90456 -0.033077 0.027947 -0.001989
3.86629 8.51480 15.72002 -0.024488 0.035210 0.027155
1.71042 10.74324 5.90120 -0.056349 0.002396 0.011549
0.29899 8.29112 5.91627 0.044760 -0.016293 -0.000042
2.44376 10.96300 15.67333 0.088767 0.025218 -0.005318
3.83099 11.90253 6.29567 0.007311 0.056963 0.057430
1.74336 7.33136 15.34171 -0.129377 0.001344 0.003691
0.31655 12.10506 15.21623 0.132115 -0.041689 0.022520
2.42982 7.13312 6.34180 0.030100 -0.001871 -0.001254
0.32199 7.32809 15.35217 0.159004 -0.080280 -0.048701
2.41249 11.90469 6.31927 -0.002059 -0.010951 0.010464
3.85032 7.13452 6.33989 -0.034751 0.031274 -0.014115
1.73428 12.11626 15.23340 -0.066350 0.017631 0.011606
0.29413 12.95447 7.03681 0.022702 -0.002892 0.029820
2.44540 6.28504 14.68181 0.044509 0.042075 0.015893
3.84874 13.22502 14.69590 0.023269 0.025691 -0.076747
1.72721 6.11525 7.04965 -0.035752 0.029927 -0.035294
3.86442 6.29088 14.67924 0.009645 -0.046199 -0.043049
1.71090 12.93585 7.01287 -0.029387 -0.003639 0.023207
0.30796 6.11345 7.04967 -0.005619 -0.075360 0.068461
2.43599 13.17548 14.59660 -0.074649 0.020899 -0.026676
3.82808 13.77374 7.86951 0.023298 0.051730 -0.000063
1.73768 5.42848 13.79190 -0.061193 -0.018017 -0.007484
0.31520 14.00133 13.64003 0.064432 -0.007250 -0.088792
2.43571 5.30197 7.97947 -0.030140 -0.037399 0.057889
0.31739 5.43061 13.79196 0.092793 0.000351 0.035546
2.41976 13.78751 7.89593 -0.000389 -0.017950 -0.003115
3.85420 5.30476 7.98029 0.028010 0.002984 -0.005571
1.72902 14.02766 13.67649 -0.047108 -0.034931 0.053859
0.30879 14.54417 8.94547 0.014474 0.038131 -0.002282
2.44200 4.81681 12.71668 0.011796 -0.011931 0.006971
3.88529 14.74864 12.67288 -0.053816 0.076356 -0.030489
1.73178 4.73432 9.08171 -0.032677 0.011157 -0.010972
3.86154 4.81552 12.71855 -0.003743 -0.018612 -0.048295
1.72148 14.47062 8.94430 0.008303 0.038128 0.019071
0.31199 4.73043 9.08272 0.048407 0.022058 -0.051086
2.43412 14.69747 12.63194 -0.011885 -0.023650 -0.050767
3.86271 14.82394 10.12811 -0.007359 0.012474 0.012022
1.73394 4.48624 11.52520 -0.002867 -0.007179 -0.012441
0.30385 15.03464 11.37324 0.018123 -0.008894 -0.011189
2.43867 4.45696 10.28780 0.026968 0.001115 -0.000214
0.31435 4.48616 11.52534 0.043568 0.002740 0.028970
2.43859 14.88994 10.10926 0.042597 0.032621 -0.020896
3.85719 4.45794 10.28800 0.039566 0.008293 -0.015142
1.74403 15.05195 11.39567 -0.013886 0.008753 0.000366
8.10111 9.52919 5.77435 0.002315 0.057650 0.008837
5.98982 9.75265 15.84911 0.078464 -0.010165 -0.009375
4.57079 9.74818 15.84323 -0.062001 -0.000776 -0.039978
6.67990 9.52663 5.75181 0.017051 -0.054484 0.002964
4.54748 10.74875 5.86601 0.007433 -0.070348 -0.002657
6.69386 8.51639 15.73289 -0.056381 -0.007940 -0.036427
8.12172 10.97559 15.74312 0.064860 -0.071007 0.019078
5.97624 8.29755 5.90061 -0.075648 -0.049173 0.029952
8.11125 8.50861 15.75251 0.072849 -0.050435 -0.029391
5.96982 10.75492 5.87448 -0.003995 0.044383 -0.007410
4.55361 8.29009 5.89276 0.054733 0.071127 -0.005137
6.69335 10.98511 15.72976 -0.037750 0.045846 0.049526
8.10060 11.93439 6.31025 0.011959 0.070329 0.001076
5.98827 7.34495 15.33269 0.112020 0.003969 -0.012910
4.56734 12.16305 15.32971 -0.000298 -0.036763 0.074126
6.68106 7.13994 6.34758 0.089393 0.049643 -0.014029
4.57106 7.34271 15.32714 -0.045105 0.024273 0.043354
6.67155 11.92815 6.28130 -0.021273 -0.005375 -0.035020
8.10085 7.14142 6.35492 -0.062585 -0.059191 0.028097
5.99140 12.17974 15.38732 -0.009260 0.014973 0.039947
4.53184 12.93586 6.96788 0.024343 -0.009264 -0.030888
6.69576 6.29196 14.68190 -0.106835 0.036709 0.013863
8.15195 13.29557 14.81966 -0.042854 0.016326 -0.067575
5.97663 6.12182 7.05038 -0.005305 -0.014960 0.011930
8.11183 6.29063 14.68881 0.117205 0.007470 -0.010293
5.95436 12.96790 6.92507 0.015450 0.005366 0.022148
4.55782 6.12060 7.04845 0.005985 -0.032311 0.023299
6.71470 13.31236 14.86950 -0.060357 -0.071049 -0.101978
8.08901 13.93889 7.75250 0.047918 0.056160 0.012569
5.98808 5.43076 13.79241 0.017817 0.007345 -0.007287
4.55156 14.21995 13.90064 0.032334 0.057058 0.079077
6.68413 5.30487 7.98046 -0.037143 -0.017324 0.024481
4.56978 5.42824 13.79173 -0.002759 0.029760 0.012287
6.66018 13.87010 7.77333 0.008858 -0.070241 0.005403
8.10226 5.30089 7.98047 0.014520 -0.057420 0.093228
6.03202 14.22245 13.91794 0.033757 0.126243 0.034925
4.54978 14.45218 8.90447 -0.022684 0.034576 -0.036039
6.69397 4.81693 12.71824 -0.077708 0.016621 0.022457
8.10886 14.69693 12.66812 -0.003332 -0.106082 -0.032322
5.97974 4.73809 9.08193 0.072901 0.003575 0.018830
8.11167 4.82000 12.72040 0.051613 0.001745 -0.022880
5.98357 14.38535 8.94051 0.028397 -0.006838 0.040975
4.56225 4.73866 9.08094 -0.061550 -0.007602 0.051911
6.71230 14.45086 12.65642 -0.036935 -0.034939 -0.034458
8.09994 14.69436 10.14204 -0.012658 -0.054369 -0.033068
5.98401 4.48576 11.52670 0.092137 -0.006277 -0.060590
4.60249 14.80072 11.39620 -0.038770 0.112819 -0.027937
6.68926 4.45771 10.28804 -0.083810 0.009570 0.015306
4.56650 4.48511 11.52526 -0.075628 0.000191 0.001403
6.71031 14.53583 10.17595 -0.059713 -0.068677 -0.056607
8.10679 4.45675 10.28994 0.043694 0.012865 -0.037665
6.01345 14.58402 11.42568 -0.025704 0.108428 0.085287
12.34718 9.52388 5.80502 0.066925 -0.009450 0.010589
10.23995 9.71725 15.91621 0.087476 -0.071648 0.012242
8.82096 9.73594 15.89264 -0.073793 0.015111 -0.024411
10.93044 9.52877 5.80222 -0.009859 -0.058968 0.003747
8.80792 10.75860 5.92497 -0.033363 -0.040835 -0.005899
10.94764 8.48210 15.79695 -0.097185 0.088408 0.016592
12.37626 10.93079 15.74303 0.121623 -0.027032 -0.013901
10.22434 8.30022 5.93680 0.069398 0.017969 -0.004493
12.36688 8.48068 15.80074 0.053885 -0.016512 -0.017195
10.22543 10.75710 5.95108 0.030521 -0.015263 -0.000951
8.80621 8.30283 5.92941 -0.015210 -0.033522 -0.001752
10.95903 10.93197 15.75233 -0.083417 0.064162 -0.036061
12.35092 11.91075 6.38596 0.048809 0.066389 0.006595
10.23809 7.32209 15.37490 0.062711 -0.039856 -0.037316
8.84420 12.13693 15.37531 -0.027281 -0.015976 -0.032442
10.93149 7.13689 6.36064 -0.069136 0.000191 0.006270
8.81929 7.33343 15.35896 -0.140484 0.009974 -0.007276
10.93228 11.91782 6.38053 -0.045248 -0.012964 -0.024411
12.34807 7.13310 6.36146 0.027795 0.019458 -0.023817
10.25501 12.09074 15.31749 0.058949 -0.108379 -0.033499
8.80516 12.99583 6.93758 0.010746 0.048266 -0.004122
10.94463 6.28217 14.70148 -0.060545 -0.013665 -0.020726
12.37274 13.08172 14.59282 0.088368 -0.003514 0.082068
10.22580 6.11360 7.05508 -0.029709 -0.010004 0.015830
12.36381 6.28202 14.70182 -0.021397 -0.002242 0.016985
10.22370 12.98382 7.00050 0.003693 0.059806 0.010744
8.80635 6.11772 7.05453 0.061673 0.065296 -0.056824
10.97361 13.08088 14.59921 -0.021000 0.026708 -0.003720
12.34205 13.90179 7.82571 -0.051585 -0.011953 -0.007852
10.23720 5.43362 13.79769 0.024664 0.035362 0.038563
8.85385 14.08816 13.78405 -0.136953 -0.004165 0.019097
10.93282 5.29228 7.98105 0.053568 0.036798 -0.056471
8.81906 5.43281 13.79630 -0.049403 0.019970 0.006061
10.92587 13.91310 7.82454 -0.003083 -0.008677 -0.071522
12.35250 5.28964 7.98011 0.005312 -0.007378 0.025790
10.26437 13.97153 13.70704 -0.023081 0.135041 0.011551
8.75809 14.64539 8.85610 0.042959 -0.089579 -0.018060
10.94104 4.82442 12.72068 0.048885 -0.022833 -0.057311
12.36459 14.56500 12.60331 0.044975 0.073462 0.036143
10.23033 4.72907 9.08207 -0.078227 -0.025580 0.075984
12.36134 4.82493 12.72007 -0.065979 0.021407 0.027349
10.23035 14.76429 8.80841 -0.082769 0.010066 0.008068
8.81095 4.73215 9.08179 -0.013901 0.011418 0.008029
10.93913 14.59091 12.57285 -0.040739 0.081067 0.065643
12.34459 14.97842 10.11241 0.000227 0.123801 0.029642
10.23372 4.48924 11.52751 0.042004 0.010753 0.016029
8.77457 14.99715 11.37460 -0.050250 0.138006 0.045336
10.93795 4.45456 10.28972 0.028743 0.009151 -0.000778
8.81579 4.48792 11.52709 -0.034003 0.002125 -0.002229
10.92231 15.01894 10.09355 0.039270 -0.064454 -0.064325
12.35768 4.45374 10.28985 -0.067970 0.000742 0.050466
10.23366 15.03632 11.38627 -0.071977 -0.148112 -0.075014
16.59022 9.51895 5.78292 -0.057397 0.014659 0.014594
14.49754 9.71918 15.89458 0.054491 0.024771 -0.003602
13.08208 9.70883 15.91632 -0.137300 0.037264 -0.011017
15.17348 9.52138 5.79713 -0.001259 0.030825 0.011130
13.05381 10.74916 5.96381 -0.012668 -0.079577 -0.008504
15.20107 8.49186 15.77152 0.145095 -0.075917 -0.025894
16.62186 10.94902 15.66810 -0.107375 0.040060 0.027627
14.47030 8.29225 5.93627 0.015118 0.105116 -0.036464
16.62214 8.49683 15.75259 -0.154080 0.007738 0.005029
14.46850 10.75084 5.96327 0.019874 -0.085423 -0.004238
13.05339 8.29459 5.93922 -0.075035 0.024229 -0.011500
15.20345 10.94486 15.69464 0.015154 0.033080 -0.031027
16.59075 11.90750 6.37644 -0.010940 0.032245 0.025344
14.49295 7.32195 15.37146 -0.098536 -0.017217 -0.000674
13.08587 12.07660 15.27894 -0.009308 -0.036003 0.030536
15.17861 7.13261 6.35666 0.032386 -0.071097 0.019691
13.07162 7.31684 15.38068 0.056163 -0.035392 -0.015447
15.17316 11.91131 6.39314 0.020641 -0.027299 0.007656
16.59641 7.13216 6.35292 0.030619 0.017499 -0.021981
14.50206 12.09385 15.25115 0.005332 -0.076567 -0.014653
13.05866 12.96404 7.02299 -0.004857 0.011817 -0.027378
15.19383 6.28505 14.69246 0.156697 -0.041056 -0.000321
16.61249 13.13287 14.52816 0.002429 -0.066058 -0.013026
14.47519 6.10903 7.05230 -0.008411 -0.048922 0.047445
16.61529 6.28397 14.68861 -0.116385 0.024253 0.034357
14.47496 12.96463 7.04495 -0.014168 0.047373 0.037663
13.05636 6.10916 7.05281 0.020631 -0.048024 0.035659
15.20084 13.11942 14.53504 0.043592 0.007047 0.035299
16.60182 13.85971 7.90301 -0.037403 -0.015179 -0.002095
14.48825 5.43441 13.79480 -0.144096 0.018376 0.035766
13.07492 13.97914 13.70842 -0.020757 0.043777 -0.047122
15.18389 5.29072 7.97985 0.038349 -0.003482 0.025122
13.06692 5.43555 13.79813 0.100167 -0.054693 -0.066679
15.18501 13.88147 7.89321 -0.068052 0.020865 0.026811
16.60492 5.29404 7.98056 -0.050341 0.019506 -0.013291
14.50238 13.97210 13.64250 -0.044729 0.055726 0.084137
13.04350 14.65048 8.85698 0.014809 -0.003678 0.055471
15.19056 4.82147 12.71851 0.074077 0.002532 0.000596
16.60607 14.64792 12.57174 0.036778 -0.046556 -0.009679
14.48031 4.72462 9.08329 -0.000770 0.031078 -0.044715
16.61058 4.82003 12.71810 -0.073374 -0.021640 -0.037078
14.48121 14.63030 8.88674 0.041392 -0.025392 -0.006735
13.06072 4.72474 9.08173 0.041433 0.011926 -0.009919
15.19631 14.62716 12.57408 0.036924 0.048287 0.023874
16.61420 15.02673 10.11108 -0.058563 0.030252 0.009632
14.48434 4.48788 11.52735 -0.036810 -0.003278 0.002248
13.05676 15.04807 11.40959 -0.016810 -0.121149 0.008241
15.18892 4.45225 10.29049 -0.012790 0.005935 -0.045464
13.06489 4.48916 11.52765 0.005554 0.002119 -0.029230
15.17012 15.14962 10.08497 -0.042737 -0.008520 0.024907
16.60767 4.45377 10.28950 -0.029723 -0.000153 -0.009168
14.49162 15.08562 11.39796 -0.034179 -0.050605 0.034338
7.50167 17.83370 9.11237 -0.209173 0.141009 -0.088502
9.70427 18.25625 9.57583 0.109438 0.070447 0.057239
8.28659 17.22709 11.27722 0.092006 -0.036031 0.082552
4.15265 15.81772 15.17549 0.102898 0.045790 0.047802
8.25019 16.84674 13.60608 0.083568 -0.036763 -0.015993
6.23426 18.04740 13.05318 -0.181635 -0.015088 -0.113842
3.36671 16.95347 9.84070 0.142103 0.001960 -0.101231
5.14605 18.57477 9.15540 -0.041220 0.031305 -0.038646
4.36594 18.84715 11.35431 0.135991 -0.009470 0.098391
5.58450 16.76162 10.92953 0.130861 0.012661 -0.000006
4.06917 16.87850 13.10057 -0.074828 -0.128890 0.035453
10.59239 16.88383 12.32333 0.123784 -0.260814 0.064647
11.88828 17.02556 9.92548 -0.139991 -0.039266 0.080481
2.14735 17.11305 11.89617 -0.081485 0.079631 -0.083661
8.19142 16.16283 7.44260 0.042185 -0.021368 0.010997
5.71397 16.32538 8.17226 -0.045830 0.034110 -0.028937
10.45212 16.68118 7.84255 -0.031029 -0.027174 -0.002040
12.94893 16.41704 7.75604 -0.141226 -0.075074 0.025339
6.43239 16.10266 15.01020 0.110139 0.029594 0.023192
13.13783 17.06422 11.99288 0.141236 -0.106524 -0.045453
9.81399 15.65330 14.91122 0.032260 -0.063741 -0.037426
12.29888 16.04276 14.10020 0.159509 -0.010969 -0.051881
7.89035 14.83438 16.25470 -0.093254 0.118816 0.059806
14.34632 17.20008 9.84090 0.019173 0.028249 -0.133305
-----------------------------------------------------------------------------------
total drift: 0.072488 0.109961 0.068349
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2066.8723752351 eV
energy without entropy= -2066.9211686891 energy(sigma->0) = -2066.88863972
d Force = 0.3582122E-02[ 0.201E-03, 0.696E-02] d Energy = 0.3694501E-02-0.112E-03
d Force =-0.3034824E+01[-0.300E+01,-0.307E+01] d Ewald =-0.3034807E+01-0.166E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 40( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.2049070E-01 (-0.8410301E+00)
number of electron 1023.9999531 magnetization
augmentation part 87.7976444 magnetization
free energy = -0.206689286169E+04 energy without entropy= -0.206693349574E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 40( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.3118519E-01 (-0.1563712E-01)
number of electron 1023.9999531 magnetization
augmentation part 87.8258250 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1877
0.1877
free energy = -0.206692404688E+04 energy without entropy= -0.206697739780E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 40( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.2076022E-01 (-0.6588759E-02)
number of electron 1023.9999531 magnetization
augmentation part 87.8121405 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3879
0.6376 0.1381
free energy = -0.206690328665E+04 energy without entropy= -0.206694142269E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 40( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.1494395E-02 (-0.2527618E-02)
number of electron 1023.9999531 magnetization
augmentation part 87.8000805 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5404
1.3075 0.1893 0.1243
free energy = -0.206690478105E+04 energy without entropy= -0.206695247635E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 40( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.2358368E-02 (-0.2301404E-02)
number of electron 1023.9999532 magnetization
augmentation part 87.7950201 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5518
1.6098 0.3196 0.1611 0.1168
free energy = -0.206690242268E+04 energy without entropy= -0.206694383495E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 40( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.1458471E-02 (-0.1033271E-02)
number of electron 1023.9999531 magnetization
augmentation part 87.8025387 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6821
2.0907 0.8476 0.2120 0.1469 0.1134
free energy = -0.206690096421E+04 energy without entropy= -0.206694403229E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 40( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.6898736E-03 (-0.4841171E-03)
number of electron 1023.9999532 magnetization
augmentation part 87.8135095 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6487
2.2963 0.9406 0.2282 0.1743 0.1130 0.1400
free energy = -0.206690165408E+04 energy without entropy= -0.206694564355E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 40( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.1130454E-02 (-0.3216620E-03)
number of electron 1023.9999531 magnetization
augmentation part 87.8123106 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5989
2.3224 0.9628 0.3033 0.2153 0.1476 0.1120 0.1287
free energy = -0.206690052363E+04 energy without entropy= -0.206694325933E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 40( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) : 0.2528549E-03 (-0.9260430E-04)
number of electron 1023.9999531 magnetization
augmentation part 87.8072722 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6005
2.3585 0.8191 0.8191 0.2389 0.1922 0.1463 0.1117 0.1183
free energy = -0.206690027078E+04 energy without entropy= -0.206694329272E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 40( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) : 0.5682530E-05 (-0.2007294E-04)
number of electron 1023.9999531 magnetization
augmentation part 87.8015996 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6331
2.3868 1.1414 1.1414 0.2644 0.2162 0.1745 0.1448 0.1114 0.1172
free energy = -0.206690026509E+04 energy without entropy= -0.206694352520E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 40( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) : 0.2899522E-04 (-0.1202388E-04)
number of electron 1023.9999531 magnetization
augmentation part 87.7990358 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6217
2.4071 1.2376 1.2376 0.3423 0.2569 0.2005 0.1624 0.1445 0.1112 0.1171
free energy = -0.206690023610E+04 energy without entropy= -0.206694283458E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 40( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) : 0.1017178E-04 (-0.5357992E-05)
number of electron 1023.9999531 magnetization
augmentation part 87.8041308 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6239
2.4264 1.4841 1.1624 0.5894 0.2740 0.2144 0.1900 0.1112 0.1168 0.1435
0.1507
free energy = -0.206690022593E+04 energy without entropy= -0.206694329634E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 40( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.3322253E-05 (-0.1825481E-05)
number of electron 1023.9999531 magnetization
augmentation part 87.8041308 magnetization
free energy = -0.206690022260E+04 energy without entropy= -0.206694314162E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
1 -57.8349 2 -57.7945 3 -57.7881 4 -57.8183 5 -57.8247
6 -57.7850 7 -57.8381 8 -57.8378 9 -57.8107 10 -57.8390
11 -57.8318 12 -57.7875 13 -57.8415 14 -57.8024 15 -57.7888
16 -57.8316 17 -57.8002 18 -57.8166 19 -57.8388 20 -57.8058
21 -57.8284 22 -57.8192 23 -57.9717 24 -57.8202 25 -57.8180
26 -57.8178 27 -57.8145 28 -57.8642 29 -57.9224 30 -57.8062
31 -57.8548 32 -57.8269 33 -57.8025 34 -57.8299 35 -57.8295
36 -57.8431 37 -57.9390 38 -57.8232 39 -58.3523 40 -57.8299
41 -57.8249 42 -57.9627 43 -57.8291 44 -58.2890 45 -58.5231
46 -57.8244 47 -58.0741 48 -57.8069 49 -57.8261 50 -58.1896
51 -57.8160 52 -58.2099 53 -57.8383 54 -57.8354 55 -57.8412
56 -57.8165 57 -57.8439 58 -57.8070 59 -57.9391 60 -57.8398
61 -57.8350 62 -57.8542 63 -57.8358 64 -57.9126 65 -57.9357
66 -57.8290 67 -57.8474 68 -57.8299 69 -57.8240 70 -57.8932
71 -57.8325 72 -57.9337 73 -57.8242 74 -57.8256 75 -58.2811
76 -57.8231 77 -57.8315 78 -57.9476 79 -57.8103 80 -58.2960
81 -58.2595 82 -57.8208 83 -58.1382 84 -57.8318 85 -57.8050
86 -58.2498 87 -57.8350 88 -58.2459 89 -58.2566 90 -57.8355
91 -58.3473 92 -57.8324 93 -57.8372 94 -58.3745 95 -57.8275
96 -58.0830 97 -58.1861 98 -57.8306 99 -58.6060 100 -57.8155
101 -57.8266 102 -58.3101 103 -57.8262 104 -58.3435 105 -57.8189
106 -57.8861 107 -57.8609 108 -57.8192 109 -57.8542 110 -57.8509
111 -57.8770 112 -57.8477 113 -57.8514 114 -57.8591 115 -57.8401
116 -57.9007 117 -57.8820 118 -57.8591 119 -57.9504 120 -57.8344
121 -57.8535 122 -57.8898 123 -57.8356 124 -57.9322 125 -57.9059
126 -57.8414 127 -57.9426 128 -57.8275 129 -57.8436 130 -57.8856
131 -57.8158 132 -58.0037 133 -58.2112 134 -57.8289 135 -58.5850
136 -57.8392 137 -57.8230 138 -58.1247 139 -57.8404 140 -58.4883
141 -58.3201 142 -57.8361 143 -58.4669 144 -57.8369 145 -57.8381
146 -58.3840 147 -57.8348 148 -58.8128 149 -58.4967 150 -57.8337
151 -58.4250 152 -57.8216 153 -57.8344 154 -58.5425 155 -57.8263
156 -58.4621 157 -57.8192 158 -57.8203 159 -57.8392 160 -57.8155
161 -57.8374 162 -57.8098 163 -57.7771 164 -57.8382 165 -57.7824
166 -57.8566 167 -57.8382 168 -57.8143 169 -57.8515 170 -57.8402
171 -57.8370 172 -57.8300 173 -57.8458 174 -57.8612 175 -57.8365
176 -57.7823 177 -57.8978 178 -57.8211 179 -57.8025 180 -57.8229
181 -57.8147 182 -57.8979 183 -57.8198 184 -57.8126 185 -57.9199
186 -57.8222 187 -58.2064 188 -57.8354 189 -57.8216 190 -57.9569
191 -57.8341 192 -57.9490 193 -58.3182 194 -57.8244 195 -57.9100
196 -57.8367 197 -57.8275 198 -58.3798 199 -57.8328 200 -58.0177
201 -57.9679 202 -57.8318 203 -58.4157 204 -57.8153 205 -57.8329
206 -58.2327 207 -57.8193 208 -58.4451 209 -70.7858 210 -70.5013
211 -70.7405 212 -70.3265 213 -70.9006 214 -70.3404 215 -70.5700
216 -70.6943 217 -70.4253 218 -71.1308 219 -71.1416 220 -70.3705
221 -70.9672 222 -70.3224 223 -70.5085 224 -70.3853 225 -70.7236
226 -70.1409 227 -70.9318 228 -70.5400 229 -70.5678 230 -70.1123
231 -70.3371 232 -70.0941
E-fermi : -2.2738 XC(G=0): -2.7025 alpha+bet : -2.4308
Fermi energy: -2.2738481096
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2072 2.00000
2 -21.9495 2.00000
3 -21.9350 2.00000
4 -21.8535 2.00000
5 -21.7067 2.00000
6 -21.6333 2.00000
7 -21.6155 2.00000
8 -21.5642 2.00000
9 -21.5468 2.00000
10 -21.5415 2.00000
11 -21.5185 2.00000
12 -21.2684 2.00000
13 -21.2586 2.00000
14 -21.2423 2.00000
15 -21.2284 2.00000
16 -21.0901 2.00000
17 -21.0873 2.00000
18 -20.7518 2.00000
19 -20.7402 2.00000
20 -20.7234 2.00000
21 -20.6987 2.00000
22 -20.6583 2.00000
23 -20.6265 2.00000
24 -20.4512 2.00000
25 -20.4504 2.00000
26 -20.4332 2.00000
27 -20.4276 2.00000
28 -20.3588 2.00000
29 -20.3541 2.00000
30 -20.1532 2.00000
31 -20.1484 2.00000
32 -20.1366 2.00000
33 -20.1337 2.00000
34 -20.0145 2.00000
35 -20.0088 2.00000
36 -19.9751 2.00000
37 -19.9587 2.00000
38 -19.6375 2.00000
39 -19.6310 2.00000
40 -19.6256 2.00000
41 -19.6130 2.00000
42 -19.4473 2.00000
43 -19.4301 2.00000
44 -19.1089 2.00000
45 -19.1061 2.00000
46 -19.0749 2.00000
47 -19.0441 2.00000
48 -18.9232 2.00000
49 -18.9148 2.00000
50 -18.9127 2.00000
51 -18.9065 2.00000
52 -18.8527 2.00000
53 -18.8301 2.00000
54 -18.6463 2.00000
55 -18.6449 2.00000
56 -18.6305 2.00000
57 -18.6187 2.00000
58 -18.3729 2.00000
59 -18.3591 2.00000
60 -18.3554 2.00000
61 -18.3512 2.00000
62 -18.3463 2.00000
63 -18.3355 2.00000
64 -18.1054 2.00000
65 -18.0989 2.00000
66 -18.0388 2.00000
67 -18.0177 2.00000
68 -17.9978 2.00000
69 -17.9909 2.00000
70 -17.9538 2.00000
71 -17.9444 2.00000
72 -17.8619 2.00000
73 -17.8556 2.00000
74 -17.8502 2.00000
75 -17.8441 2.00000
76 -17.2508 2.00000
77 -17.2173 2.00000
78 -17.2023 2.00000
79 -17.1923 2.00000
80 -17.1567 2.00000
81 -17.1531 2.00000
82 -17.1196 2.00000
83 -17.1112 2.00000
84 -16.9667 2.00000
85 -16.9503 2.00000
86 -16.8619 2.00000
87 -16.8587 2.00000
88 -16.8180 2.00000
89 -16.8050 2.00000
90 -16.7900 2.00000
91 -16.6234 2.00000
92 -16.6026 2.00000
93 -16.4544 2.00000
94 -16.4358 2.00000
95 -16.4311 2.00000
96 -16.4223 2.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
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-----------------------------------------------------------------------------------------------
-.152E+01 -.122E+03 -.125E+02 0.455E-11 -.105E-10 -.682E-12 0.164E+01 0.123E+03 0.128E+02 -.457E-01 -.429E+00 -.203E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84379 9.51804 5.73297 -0.033834 -0.028768 0.010832
1.74408 9.73545 15.83652 0.001997 0.018211 0.007699
0.32696 9.72886 15.84452 0.007556 -0.001328 0.036101
2.42154 9.51773 5.74405 0.025361 -0.003943 0.006334
0.29259 10.74811 5.93265 -0.001519 0.032380 0.015647
2.44843 8.50665 15.72639 0.070354 -0.027954 0.021450
3.86591 10.97633 15.69310 -0.039410 0.000009 0.005439
1.71976 8.28929 5.90476 -0.007078 0.002962 0.003189
3.86664 8.51450 15.72152 -0.000959 0.028375 0.014196
1.71011 10.74355 5.90259 -0.009409 0.001531 0.008492
0.29969 8.29044 5.91629 0.004942 0.039511 -0.005760
2.44483 10.96308 15.67492 0.052433 0.041109 -0.010640
3.83073 11.90368 6.29734 0.003544 0.001202 0.026574
1.74286 7.33092 15.34179 -0.018791 0.005802 0.002853
0.31840 12.10368 15.21725 0.030339 -0.047476 0.020812
2.42998 7.13334 6.34192 0.012224 0.017079 -0.010500
0.32359 7.32699 15.35239 0.030189 -0.056744 -0.040747
2.41200 11.90523 6.32021 0.015168 0.001010 0.026046
3.85009 7.13516 6.33998 -0.011598 0.019988 -0.003929
1.73465 12.11672 15.23569 -0.007150 -0.002309 0.000991
0.29452 12.95563 7.03883 0.006591 -0.018083 0.024663
2.44600 6.28459 14.68181 -0.000113 0.025285 -0.004726
3.84950 13.22389 14.69346 -0.003030 0.003411 -0.032107
1.72673 6.11603 7.04925 -0.009782 -0.010744 0.004542
3.86473 6.29042 14.67824 0.004257 -0.010637 -0.009132
1.71107 12.93654 7.01463 -0.028564 -0.014542 0.019129
0.30760 6.11345 7.05020 0.009332 -0.049726 0.035869
2.43611 13.17530 14.59683 -0.041060 -0.003444 -0.010842
3.82841 13.77530 7.87051 0.013358 0.030326 -0.023764
1.73749 5.42685 13.79156 -0.024193 0.008821 0.015014
0.31621 13.99953 13.63915 0.016450 -0.048633 -0.043655
2.43553 5.30201 7.97988 -0.029156 -0.005173 0.012350
0.31790 5.42906 13.79172 0.020938 0.017958 0.045310
2.42026 13.78733 7.89797 -0.017237 0.007893 -0.000855
3.85421 5.30518 7.98028 0.002879 -0.008291 0.005445
1.72936 14.02639 13.67676 -0.024046 -0.018234 0.011753
0.30878 14.54614 8.94706 0.000483 0.036285 -0.012937
2.44220 4.81565 12.71624 -0.007060 -0.014666 -0.011599
3.88471 14.75066 12.67166 -0.020989 0.036773 -0.001923
1.73165 4.73461 9.08164 -0.023396 0.012004 -0.025973
3.86161 4.81449 12.71785 -0.002987 -0.006775 -0.030293
1.72174 14.47194 8.94569 0.006688 0.039156 -0.002664
0.31248 4.73073 9.08213 -0.006004 0.017359 -0.031323
2.43488 14.69431 12.63032 -0.046010 -0.029237 -0.032590
3.86377 14.82954 10.12742 -0.002928 0.007014 -0.005870
1.73354 4.48576 11.52395 0.035306 -0.001622 0.023002
0.30374 15.03371 11.37336 0.007753 -0.001629 -0.009988
2.43872 4.45713 10.28693 0.018979 -0.004977 0.017355
0.31453 4.48610 11.52493 0.021723 -0.006764 -0.002886
2.43975 14.89468 10.10845 0.015022 0.010400 0.012814
3.85731 4.45813 10.28701 0.014896 -0.000199 0.019160
1.74398 15.04998 11.39583 -0.009061 0.031913 -0.027110
8.10114 9.52968 5.77554 -0.019196 -0.009675 0.007576
5.99106 9.75328 15.84923 0.012901 0.017751 -0.004286
4.57089 9.74803 15.84456 -0.015037 0.036542 -0.043014
6.67953 9.52627 5.75345 0.013405 -0.034976 0.000951
4.54710 10.74846 5.86682 -0.009363 -0.006349 0.018044
6.69360 8.51736 15.73267 0.010672 -0.027075 -0.036232
8.12325 10.97564 15.74215 -0.019527 -0.046138 0.032710
5.97523 8.29716 5.90201 -0.010223 -0.007667 0.018465
8.11169 8.50864 15.75252 0.013318 -0.023383 -0.030458
5.96939 10.75510 5.87572 -0.004448 -0.000546 -0.022160
4.55383 8.29125 5.89336 0.003176 0.025522 0.004130
6.69396 10.98671 15.73064 -0.017938 0.025983 0.052589
8.10032 11.93450 6.31032 0.017378 0.050205 -0.008817
5.98956 7.34564 15.33243 0.005644 0.007267 -0.009061
4.56823 12.16401 15.33169 -0.019954 -0.010845 0.047299
6.68158 7.14024 6.34842 0.030838 0.020366 -0.001807
4.57101 7.34267 15.32706 0.000365 0.018097 0.039820
6.67104 11.92792 6.28082 -0.005108 0.027638 -0.020525
8.10035 7.14044 6.35633 -0.022909 0.022020 -0.015849
5.99198 12.18224 15.39090 -0.002365 -0.004596 0.022475
4.53155 12.93676 6.96870 0.039022 0.002785 -0.024151
6.69468 6.29268 14.68183 0.003008 0.013162 -0.004125
8.15226 13.29434 14.81743 -0.055693 0.026830 -0.042211
5.97674 6.12203 7.05075 -0.022113 -0.011420 0.007449
8.11260 6.29096 14.68842 0.013855 0.006325 -0.006545
5.95431 12.96873 6.92421 0.007728 -0.017118 0.012631
4.55762 6.12057 7.04876 0.018284 -0.003005 0.000863
6.71517 13.31434 14.87115 -0.054993 -0.051257 -0.112215
8.08986 13.94027 7.75205 0.019825 0.013049 -0.024239
5.98838 5.43076 13.79220 -0.020336 0.008796 -0.008520
4.55143 14.22008 13.90062 0.039260 0.109435 0.048804
6.68369 5.30505 7.98085 -0.009700 -0.011507 0.010106
4.56966 5.42807 13.79146 0.019636 0.005298 -0.020076
6.66078 13.86888 7.77279 0.004306 -0.037113 0.046791
8.10182 5.30110 7.98107 0.024458 -0.044984 0.070553
6.03228 14.22503 13.91844 0.009057 0.107002 0.055031
4.55035 14.45506 8.90342 0.006376 0.033650 0.001384
6.69377 4.81672 12.71809 -0.037566 0.015493 0.011128
8.10810 14.69579 12.66677 -0.010631 -0.114514 -0.021992
5.97996 4.73863 9.08173 0.014527 -0.008030 0.032049
8.11240 4.82010 12.72030 -0.014847 -0.000555 -0.018659
5.98429 14.38115 8.94185 0.008789 0.017323 -0.005531
4.56162 4.73904 9.08122 -0.008191 -0.000125 0.013138
6.71099 14.45126 12.65609 0.009611 -0.015554 -0.008667
8.10093 14.68701 10.14226 -0.054268 -0.031902 -0.037645
5.98456 4.48536 11.52568 0.031415 0.000807 -0.014511
4.60333 14.80684 11.39573 -0.052047 0.093101 -0.033755
6.68830 4.45798 10.28761 0.001893 0.005001 0.007381
4.56614 4.48458 11.52445 -0.034635 0.000731 0.005992
6.71114 14.52951 10.17600 -0.054911 -0.037082 -0.026928
8.10712 4.45703 10.28973 -0.011944 0.009445 -0.021071
6.01371 14.58797 11.42572 -0.034740 0.081314 0.053631
12.34798 9.52367 5.80529 0.010720 -0.043965 0.007826
10.24004 9.71651 15.91654 0.041166 0.003060 -0.000425
8.82015 9.73660 15.89187 0.006885 -0.036500 -0.011929
10.93032 9.52848 5.80265 0.034383 -0.041700 0.001398
8.80788 10.75750 5.92577 -0.029246 0.030038 0.006409
10.94676 8.48275 15.79638 -0.027324 0.017725 0.005992
12.37724 10.92975 15.74092 0.022334 -0.012204 -0.010548
10.22491 8.30047 5.93720 0.016504 -0.005264 -0.002721
12.36717 8.47949 15.79924 -0.008805 0.012000 -0.000445
10.22565 10.75677 5.95184 0.010356 -0.048873 -0.012722
8.80606 8.30247 5.92998 -0.005942 -0.030836 0.004997
10.95828 10.93250 15.75165 0.004421 -0.004642 -0.031502
12.35152 11.90991 6.38651 0.034321 0.041045 -0.011540
10.23872 7.32181 15.37409 -0.026466 0.005531 -0.007379
8.84487 12.13664 15.37473 -0.020217 0.008094 -0.054080
10.93110 7.13692 6.36132 -0.029780 -0.001860 0.002786
8.81824 7.33383 15.35883 -0.041748 -0.008425 -0.013795
10.93231 11.91646 6.38041 -0.019220 0.041053 -0.003743
12.34849 7.13278 6.36189 -0.006453 0.019701 -0.025156
10.25561 12.08976 15.31538 0.022361 -0.073406 -0.038328
8.80498 12.99651 6.93644 0.028826 0.047478 -0.003311
10.94409 6.28206 14.70171 -0.015625 -0.018008 -0.020605
12.37257 13.08259 14.59458 0.050002 0.006696 0.058229
10.22522 6.11396 7.05572 -0.001726 0.001254 0.004205
12.36333 6.28145 14.70240 -0.000036 -0.033228 -0.010983
10.22377 12.98409 6.99930 -0.003403 0.037480 -0.011340
8.80641 6.11837 7.05502 0.034380 0.013755 -0.018671
10.97308 13.08023 14.59705 0.007454 0.051015 0.007353
12.34172 13.90211 7.82403 -0.032534 -0.007222 0.008475
10.23756 5.43383 13.79848 -0.016144 -0.000850 -0.014826
8.85252 14.08449 13.78088 -0.125347 0.030760 0.017157
10.93302 5.29299 7.98102 0.013757 0.012050 -0.018653
8.81860 5.43294 13.79612 0.012159 0.025070 0.018877
10.92588 13.91366 7.82185 -0.035999 0.016770 -0.047399
12.35213 5.29024 7.98037 0.024454 -0.015054 0.031502
10.26370 13.97316 13.70580 -0.051329 0.090944 0.045345
8.75844 14.64307 8.85702 0.019663 -0.097996 -0.025404
10.94113 4.82415 12.72043 0.034236 -0.004718 -0.025138
12.36384 14.56834 12.60798 0.020904 0.090915 -0.007611
10.22977 4.72927 9.08279 -0.045691 -0.004697 0.019553
12.36095 4.82508 12.72023 -0.031092 0.001071 -0.022195
10.22924 14.76472 8.80734 -0.036665 -0.031520 -0.017584
8.81058 4.73246 9.08195 -0.003969 0.007185 0.015846
10.93666 14.59634 12.57363 0.004362 0.060356 0.033738
12.34355 14.97772 10.11258 0.023741 0.033554 0.049740
10.23379 4.48936 11.52723 0.030618 0.010304 0.019624
8.77377 14.99700 11.37307 -0.057089 0.107075 0.057172
10.93805 4.45496 10.28930 -0.001195 0.004260 0.030285
8.81549 4.48807 11.52729 0.001923 -0.002682 -0.028012
10.92137 15.01489 10.09203 0.031502 -0.044709 -0.047446
12.35708 4.45413 10.28991 -0.026444 0.001561 0.022027
10.23226 15.03282 11.38345 -0.076727 -0.159571 -0.080587
16.59036 9.51937 5.78365 -0.021833 -0.010445 0.016939
14.49791 9.71738 15.89366 0.024363 0.036414 -0.003292
13.08112 9.70753 15.91449 -0.045388 0.030803 -0.008911
15.17387 9.52148 5.79741 0.016866 0.019744 0.010783
13.05447 10.74725 5.96464 -0.004555 -0.001252 0.004679
15.20234 8.49012 15.77134 0.043442 -0.034389 -0.012040
16.62138 10.94779 15.66812 -0.033341 0.023325 0.032078
14.47106 8.29267 5.93599 -0.014063 0.046732 -0.021799
16.62127 8.49610 15.75256 -0.018700 -0.042977 -0.007168
14.46925 10.75009 5.96436 0.010837 -0.067387 -0.000095
13.05324 8.29411 5.93911 -0.023170 0.027437 -0.012147
15.20327 10.94363 15.69410 0.003612 0.012749 -0.036621
16.59139 11.90793 6.37817 -0.002545 0.027593 0.032677
14.49196 7.32143 15.37261 -0.010728 -0.081685 -0.038385
13.08546 12.07588 15.27710 0.007346 -0.058353 0.057223
15.17923 7.13173 6.35715 0.003634 -0.000134 -0.016677
13.07168 7.31554 15.38068 0.030374 -0.016682 -0.004798
15.17417 11.91021 6.39510 -0.003725 -0.002133 0.015307
16.59662 7.13202 6.35290 0.037265 0.002102 -0.014396
14.50131 12.09175 15.24965 0.040493 -0.056404 -0.010659
13.05883 12.96394 7.02225 0.014130 0.001565 -0.022975
15.19459 6.28378 14.69330 0.050076 -0.026289 0.001297
16.61271 13.12951 14.52793 0.052670 -0.015432 -0.042400
14.47505 6.10951 7.05253 0.005158 -0.063475 0.051930
16.61439 6.28290 14.68955 -0.007144 -0.003579 -0.000131
14.47536 12.96405 7.04688 -0.019664 0.037787 0.017787
13.05665 6.10918 7.05351 0.004252 -0.033710 0.019072
15.20165 13.11706 14.53469 0.011593 0.009352 0.041137
16.60195 13.86071 7.90503 -0.046339 -0.017358 -0.012707
14.48707 5.43372 13.79461 -0.031101 0.018392 0.029613
13.07448 13.98239 13.71272 -0.011730 0.046802 -0.052421
15.18408 5.29143 7.97944 0.011741 -0.021449 0.047344
13.06718 5.43496 13.79788 0.040545 -0.036238 -0.039551
15.18463 13.88203 7.89449 -0.036698 0.001586 0.014689
16.60432 5.29468 7.98016 -0.014846 -0.003077 0.014038
14.50249 13.97212 13.64465 -0.038918 0.056717 0.064095
13.04310 14.64621 8.85872 0.003757 0.021617 0.049314
15.19135 4.82113 12.71760 -0.018752 0.015929 0.030032
16.60658 14.64484 12.57162 0.026445 -0.022318 -0.031927
14.48021 4.72507 9.08293 0.000349 0.029814 -0.039907
16.60989 4.81930 12.71672 -0.005881 -0.000911 0.019873
14.48060 14.63024 8.88727 0.033297 -0.015402 0.032707
13.06062 4.72524 9.08190 0.031660 0.010488 -0.012514
15.19626 14.62491 12.57437 0.030764 0.042818 0.052672
16.61249 15.03025 10.11143 -0.012244 0.012371 0.022862
14.48384 4.48787 11.52688 -0.003270 -0.004454 -0.006220
13.05613 15.04040 11.41032 -0.020206 -0.090964 -0.003890
15.18849 4.45229 10.29025 0.005333 0.007726 -0.058992
13.06525 4.48917 11.52664 -0.045949 0.013521 0.034063
15.16845 15.15246 10.08611 -0.054098 0.003835 0.003183
16.60760 4.45374 10.28920 -0.025790 0.004864 -0.030414
14.49038 15.08356 11.39953 -0.037799 -0.057254 0.041712
7.50015 17.84424 9.11472 -0.213491 0.101507 -0.105373
9.70168 18.25720 9.57414 0.136452 0.089522 0.068547
8.28678 17.22842 11.27663 0.096023 -0.059263 0.091662
4.14660 15.82582 15.16680 0.127560 0.019315 0.109527
8.24879 16.84895 13.60334 0.079961 -0.044723 -0.020022
6.23292 18.04816 13.05156 -0.178679 0.009577 -0.091824
3.37031 16.95881 9.83871 0.131630 -0.001669 -0.107553
5.14383 18.58247 9.15459 -0.018996 -0.001217 -0.031891
4.37366 18.84723 11.36182 0.129071 0.006126 0.077653
5.58948 16.76399 10.92495 0.104178 0.019648 0.032361
4.06498 16.87933 13.09889 -0.035558 -0.107226 -0.018518
10.59579 16.87242 12.32471 0.120158 -0.261672 0.077526
11.88640 17.02103 9.93131 -0.135357 0.018265 0.062342
2.14694 17.11468 11.88742 -0.108350 0.089596 -0.078870
8.18887 16.16203 7.44575 0.026986 0.010707 0.008062
5.71701 16.32477 8.17485 -0.050097 0.034968 -0.020476
10.44697 16.68182 7.84557 -0.011882 -0.029189 -0.014740
12.94134 16.41061 7.75686 -0.143111 -0.064061 0.001106
6.43114 16.10813 15.01446 0.105674 0.009615 -0.030621
13.14706 17.05376 11.98945 0.182866 -0.074150 -0.028419
9.81965 15.65467 14.90354 0.021591 -0.050874 0.016050
12.30180 16.04642 14.10801 0.215695 -0.014583 -0.022532
7.88704 14.83914 16.25303 -0.054526 0.092121 0.025323
14.34357 17.20149 9.82238 -0.004005 0.012075 -0.119037
-----------------------------------------------------------------------------------
total drift: 0.074658 0.095894 0.074283
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2066.9002226034 eV
energy without entropy= -2066.9431416156 energy(sigma->0) = -2066.91452894
d Force = 0.2772408E-01[ 0.208E-01, 0.346E-01] d Energy = 0.2784737E-01-0.123E-03
d Force =-0.8696402E+01[-0.850E+01,-0.889E+01] d Ewald =-0.8696233E+01-0.169E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.027847 1 .order -0.027724 -0.034626 -0.020823
(g-gl).g = 0.985E-01 g.g = 0.969E-01 gl.gl = 0.934E-01
g(Force) = 0.969E-01 g(Stress)= 0.000E+00 ortho = 0.917E-03
gamma = 1.05368
trial = 0.35377
opt step = 0.82797 (harmonic = 0.88744) maximal distance =0.02467355
next E = -2066.914475 (d E = -0.04210)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.2253314E-02 (-0.1511628E+01)
number of electron 1023.9999519 magnetization
augmentation part 87.7962511 magnetization
free energy = -0.206690247924E+04 energy without entropy= -0.206693522729E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.5536009E-01 (-0.2772944E-01)
number of electron 1023.9999519 magnetization
augmentation part 87.8298086 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1881
0.1881
free energy = -0.206695783933E+04 energy without entropy= -0.206700498536E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.3661211E-01 (-0.1146987E-01)
number of electron 1023.9999519 magnetization
augmentation part 87.8147264 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3894
0.6412 0.1376
free energy = -0.206692122722E+04 energy without entropy= -0.206695119454E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.2823720E-02 (-0.4572988E-02)
number of electron 1023.9999518 magnetization
augmentation part 87.7983154 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5397
1.3066 0.1889 0.1237
free energy = -0.206692405094E+04 energy without entropy= -0.206696532227E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.4512536E-02 (-0.4128726E-02)
number of electron 1023.9999519 magnetization
augmentation part 87.7921824 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5514
1.6068 0.3214 0.1612 0.1164
free energy = -0.206691953840E+04 energy without entropy= -0.206695325512E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.2591018E-02 (-0.1827058E-02)
number of electron 1023.9999518 magnetization
augmentation part 87.8021216 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6829
2.0883 0.8535 0.2124 0.1471 0.1131
free energy = -0.206691694738E+04 energy without entropy= -0.206695260505E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.1301644E-02 (-0.9171068E-03)
number of electron 1023.9999519 magnetization
augmentation part 87.8156656 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6474
2.2878 0.9439 0.2275 0.1724 0.1128 0.1398
free energy = -0.206691824903E+04 energy without entropy= -0.206695480878E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) : 0.2099371E-02 (-0.5806527E-03)
number of electron 1023.9999519 magnetization
augmentation part 87.8139547 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5991
2.3168 0.9675 0.3068 0.2160 0.1478 0.1118 0.1272
free energy = -0.206691614966E+04 energy without entropy= -0.206695131414E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) : 0.4647568E-03 (-0.1552613E-03)
number of electron 1023.9999519 magnetization
augmentation part 87.8075583 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6060
2.3557 0.8409 0.8409 0.2405 0.1945 0.1467 0.1114 0.1179
free energy = -0.206691568490E+04 energy without entropy= -0.206695121044E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) : 0.1306078E-05 (-0.3529325E-04)
number of electron 1023.9999519 magnetization
augmentation part 87.8003102 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6353
2.3883 1.1509 1.1509 0.2632 0.2163 0.1744 0.1453 0.1170 0.1111
free energy = -0.206691568359E+04 energy without entropy= -0.206695149110E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) : 0.6334097E-04 (-0.2130664E-04)
number of electron 1023.9999519 magnetization
augmentation part 87.7970795 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6233
2.4099 1.2394 1.2394 0.3493 0.2593 0.2018 0.1616 0.1449 0.1110 0.1169
free energy = -0.206691562025E+04 energy without entropy= -0.206695058308E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) : 0.1754046E-04 (-0.8617428E-05)
number of electron 1023.9999519 magnetization
augmentation part 87.8041069 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6278
2.4286 1.4963 1.1592 0.6149 0.2738 0.2152 0.1941 0.1110 0.1166 0.1441
0.1518
free energy = -0.206691560271E+04 energy without entropy= -0.206695119152E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) : 0.4479407E-05 (-0.3153829E-05)
number of electron 1023.9999519 magnetization
augmentation part 87.8041069 magnetization
free energy = -0.206691559823E+04 energy without entropy= -0.206695098707E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
1 -57.8353 2 -57.7953 3 -57.7874 4 -57.8181 5 -57.8239
6 -57.7850 7 -57.8397 8 -57.8375 9 -57.8111 10 -57.8389
11 -57.8320 12 -57.7880 13 -57.8401 14 -57.8031 15 -57.7845
16 -57.8312 17 -57.8006 18 -57.8150 19 -57.8390 20 -57.8039
21 -57.8271 22 -57.8206 23 -57.9691 24 -57.8194 25 -57.8179
26 -57.8149 27 -57.8123 28 -57.8615 29 -57.9193 30 -57.8059
31 -57.8546 32 -57.8262 33 -57.8022 34 -57.8277 35 -57.8287
36 -57.8416 37 -57.9375 38 -57.8232 39 -58.3522 40 -57.8289
41 -57.8252 42 -57.9573 43 -57.8291 44 -58.2870 45 -58.5216
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51 -57.8158 52 -58.2047 53 -57.8371 54 -57.8358 55 -57.8440
56 -57.8144 57 -57.8435 58 -57.8048 59 -57.9397 60 -57.8403
61 -57.8341 62 -57.8525 63 -57.8373 64 -57.9149 65 -57.9339
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171 -57.8343 172 -57.8293 173 -57.8466 174 -57.8606 175 -57.8355
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196 -57.8366 197 -57.8275 198 -58.3808 199 -57.8324 200 -58.0203
201 -57.9641 202 -57.8311 203 -58.4074 204 -57.8139 205 -57.8330
206 -58.2260 207 -57.8181 208 -58.4306 209 -70.7820 210 -70.5078
211 -70.7390 212 -70.3352 213 -70.8999 214 -70.3444 215 -70.5772
216 -70.6797 217 -70.4280 218 -71.1274 219 -71.1453 220 -70.3771
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226 -70.1503 227 -70.9301 228 -70.5291 229 -70.5668 230 -70.1067
231 -70.3416 232 -70.0886
E-fermi : -2.2729 XC(G=0): -2.7021 alpha+bet : -2.4308
Fermi energy: -2.2729295824
k-point 1 : 0.0000 0.0000 0.0000
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593 0.6420 -0.00000
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612 1.3234 -0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.195 13.558 0.000 -0.000 0.000 -0.000 -0.001 -0.000
13.558 18.028 0.000 0.000 0.000 -0.000 -0.001 -0.000
0.000 0.000 -4.330 0.000 -0.000 8.469 -0.000 0.000
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0.000 0.000 -0.000 -0.001 -4.330 0.000 0.002 8.469
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-0.000 -0.000 0.000 0.002 8.469 -0.000 -0.003 -18.701
total augmentation occupancy for first ion, spin component: 1
8.264 -3.687 0.011 0.161 -0.016 0.002 0.026 -0.002
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0.011 -0.007 1.815 -0.005 0.003 0.171 -0.001 0.000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 515.47584 515.47584 515.47584
Ewald 291378.09306-87349.45599 57649.64754 -715.74531 1599.73358 -699.91364
Hartree290517.58547-69551.49345 77285.40814 -609.60682 1466.08263 -630.16053
E(xc) -4000.16197 -4045.63506 -4058.66116 -0.48748 1.82680 -0.90172
Local ************144327.23847************ 1314.27098 -3046.58013 1334.55930
n-local -522.64515 -581.96047 -517.41538 -3.20955 -17.86753 -1.59221
augment 999.71044 1038.38779 1021.83922 5.93549 4.19530 2.76425
Kinetic 14847.73089 15624.35806 15733.65654 10.25175 -8.39214 -2.14443
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 63.3368931 -23.0848020 -25.3807579 1.4090550 -1.0014925 2.6110146
in kB 9.0442900 -3.2964302 -3.6242847 0.2012082 -0.1430097 0.3728439
external PRESSURE = 0.7078584 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 11220.00
direct lattice vectors reciprocal lattice vectors
17.000000000 0.000000000 0.000000000 0.058823529 0.000000000 0.000000000
0.000000000 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000
0.000000000 0.000000000 22.000000000 0.000000000 0.000000000 0.045454545
length of vectors
17.000000000 30.000000000 22.000000000 0.058823529 0.033333333 0.045454545
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.115E+03 -.119E+04 -.661E+03 0.115E+03 0.119E+04 0.660E+03 0.786E+00 -.282E+00 0.484E+00 -.298E-01 0.292E-01 -.165E-01
0.133E+02 -.142E+04 -.538E+03 -.149E+02 0.141E+04 0.535E+03 0.142E+01 0.587E+01 0.274E+01 -.133E-01 0.298E-01 0.323E-02
0.443E+03 -.109E+04 0.537E+03 -.439E+03 0.109E+04 -.533E+03 -.332E+01 -.123E+01 -.469E+01 -.285E-01 -.801E-02 0.600E-02
0.196E+03 -.141E+04 0.607E+03 -.195E+03 0.140E+04 -.601E+03 -.849E+00 0.833E+01 -.552E+01 -.173E-01 0.556E-02 0.500E-02
0.275E+03 -.153E+04 -.124E+03 -.273E+03 0.152E+04 0.122E+03 -.228E+01 0.845E+01 0.247E+01 0.208E-02 -.377E-02 0.283E-01
0.474E+02 -.942E+03 0.570E+02 -.487E+02 0.946E+03 -.561E+02 0.140E+01 -.419E+01 -.819E+00 -.130E-01 0.564E-02 0.323E-01
0.307E+03 -.111E+04 -.595E+03 -.306E+03 0.111E+04 0.595E+03 -.568E+00 -.848E+00 0.437E+00 0.895E-02 0.202E-01 -.697E-02
-.175E+03 -.127E+04 -.392E+03 0.176E+03 0.127E+04 0.391E+03 -.346E+00 0.195E+01 0.144E+01 -.773E-02 0.345E-02 -.118E-01
-.181E+03 -.128E+04 0.242E+03 0.183E+03 0.128E+04 -.242E+03 -.143E+01 0.167E+01 -.374E-01 0.263E-01 -.175E-01 -.282E-01
0.514E+03 -.123E+04 -.242E+03 -.507E+03 0.123E+04 0.239E+03 -.759E+01 0.172E+01 0.247E+01 -.261E-02 -.296E-02 -.506E-02
0.367E+02 -.859E+03 0.106E+04 -.358E+02 0.860E+03 -.106E+04 -.862E+00 -.736E+00 -.619E+01 0.155E-02 -.167E-01 -.170E-01
0.228E+03 -.878E+03 0.937E+03 -.226E+03 0.880E+03 -.933E+03 -.225E+01 -.271E+01 -.461E+01 -.133E-01 -.173E-01 -.841E-02
-.134E+03 -.103E+04 0.929E+03 0.134E+03 0.103E+04 -.925E+03 0.364E+00 0.143E+00 -.428E+01 0.346E-01 -.189E-01 -.222E-01
-.280E+03 -.102E+04 0.950E+03 0.277E+03 0.102E+04 -.942E+03 0.365E+01 0.555E-02 -.768E+01 0.223E-01 -.101E-01 -.179E-01
0.887E+02 -.953E+03 -.974E+03 -.890E+02 0.951E+03 0.973E+03 0.439E+00 0.138E+01 0.848E+00 -.138E-01 0.210E-01 -.180E-01
-.363E+03 -.133E+04 -.402E+03 0.359E+03 0.133E+04 0.398E+03 0.405E+01 0.355E+01 0.361E+01 0.130E-01 0.131E-02 -.164E-01
-.252E+03 -.874E+03 -.103E+04 0.250E+03 0.873E+03 0.103E+04 0.256E+01 0.680E+00 0.315E+01 -.665E-02 -.668E-02 0.515E-02
-.324E+03 -.102E+04 -.930E+03 0.321E+03 0.102E+04 0.924E+03 0.377E+01 0.684E+00 0.645E+01 0.933E-02 -.639E-02 -.476E-02
-.504E+02 -.562E+03 -.125E+04 0.508E+02 0.564E+03 0.124E+04 -.342E+00 -.182E+01 0.776E+01 -.653E-03 -.150E-01 0.157E-01
-.401E+03 -.132E+04 0.293E+03 0.394E+03 0.132E+04 -.292E+03 0.709E+01 0.283E+01 -.101E+01 0.814E-02 -.135E-01 -.267E-01
-----------------------------------------------------------------------------------------------
-.147E+01 -.123E+03 -.124E+02 0.142E-11 -.296E-11 0.000E+00 0.160E+01 0.123E+03 0.128E+02 -.601E-01 -.534E+00 -.334E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84254 9.51887 5.73389 0.043087 -0.033119 0.012384
1.74377 9.73539 15.83723 0.131852 -0.026438 0.006900
0.32876 9.72653 15.84419 -0.143151 0.072938 0.039749
2.42215 9.51841 5.74529 -0.052507 0.001752 0.003549
0.29382 10.74840 5.93500 -0.072059 0.024534 0.011607
2.45057 8.50630 15.72753 -0.065553 -0.024202 0.014431
3.86703 10.97752 15.69493 -0.041089 -0.060247 0.023855
1.71970 8.29025 5.90504 0.027841 -0.030344 0.009993
3.86712 8.51409 15.72354 0.030732 0.019008 -0.003259
1.70970 10.74397 5.90444 0.053733 0.000734 0.004294
0.30062 8.28954 5.91633 -0.048299 0.113845 -0.013344
2.44627 10.96318 15.67704 0.003850 0.062675 -0.017874
3.83037 11.90522 6.29957 -0.001197 -0.072764 -0.014409
1.74220 7.33032 15.34189 0.130330 0.010937 0.001404
0.32088 12.10185 15.21861 -0.106064 -0.055406 0.018484
2.43020 7.13363 6.34210 -0.011630 0.042297 -0.022904
0.32573 7.32551 15.35268 -0.143442 -0.026227 -0.030307
2.41134 11.90595 6.32147 0.037757 0.017313 0.047104
3.84979 7.13601 6.34010 0.019126 0.004964 0.009517
1.73514 12.11734 15.23876 0.072111 -0.029063 -0.013193
0.29504 12.95718 7.04154 -0.014888 -0.038581 0.017625
2.44679 6.28398 14.68181 -0.059787 0.003131 -0.031794
3.85052 13.22238 14.69019 -0.037742 -0.025802 0.028641
1.72608 6.11708 7.04870 0.024592 -0.065296 0.057717
3.86515 6.28980 14.67690 -0.003313 0.037030 0.036428
1.71130 12.93747 7.01698 -0.027857 -0.029478 0.013321
0.30712 6.11345 7.05091 0.029772 -0.015772 -0.007650
2.43628 13.17507 14.59713 0.003177 -0.035406 0.009843
3.82885 13.77741 7.87185 0.000299 0.002365 -0.055087
1.73723 5.42466 13.79110 0.024774 0.044357 0.044683
0.31758 13.99711 13.63798 -0.047691 -0.103223 0.016081
2.43529 5.30207 7.98043 -0.027906 0.037601 -0.048339
0.31858 5.42698 13.79141 -0.074522 0.041319 0.058394
2.42093 13.78710 7.90070 -0.040442 0.043194 0.003138
3.85422 5.30576 7.98027 -0.030798 -0.023597 0.020308
1.72981 14.02468 13.67712 0.007235 0.003558 -0.043913
0.30876 14.54879 8.94920 -0.018165 0.033594 -0.026906
2.44247 4.81410 12.71566 -0.032459 -0.018349 -0.036398
3.88393 14.75338 12.67003 0.021884 -0.016541 0.035763
1.73146 4.73500 9.08156 -0.011181 0.013161 -0.046518
3.86170 4.81310 12.71690 -0.001983 0.008973 -0.006543
1.72208 14.47370 8.94755 0.004509 0.040049 -0.032327
0.31312 4.73114 9.08134 -0.079035 0.011061 -0.005180
2.43590 14.69007 12.62814 -0.091175 -0.037138 -0.007985
3.86519 14.83706 10.12650 0.002598 -0.001475 -0.030219
1.73300 4.48511 11.52228 0.086647 0.005695 0.070584
0.30360 15.03247 11.37353 -0.006231 0.007829 -0.007894
2.43880 4.45737 10.28576 0.008562 -0.013344 0.041224
0.31478 4.48601 11.52438 -0.007409 -0.019585 -0.045276
2.44130 14.90103 10.10738 -0.022411 -0.019105 0.059036
3.85746 4.45840 10.28569 -0.018481 -0.011804 0.065600
1.74392 15.04734 11.39603 -0.002632 0.061731 -0.063891
8.10117 9.53034 5.77714 -0.048668 -0.100151 0.005652
5.99272 9.75413 15.84940 -0.074418 0.055730 0.002608
4.57103 9.74784 15.84634 0.046992 0.086820 -0.047366
6.67902 9.52578 5.75564 0.009007 -0.009207 -0.001946
4.54659 10.74806 5.86790 -0.031529 0.079195 0.045582
6.69324 8.51867 15.73239 0.100586 -0.053331 -0.036054
8.12531 10.97572 15.74086 -0.133191 -0.012604 0.051478
5.97387 8.29664 5.90389 0.077969 0.047696 0.003076
8.11228 8.50868 15.75253 -0.066300 0.012585 -0.031932
5.96880 10.75534 5.87739 -0.005191 -0.060371 -0.041968
4.55413 8.29281 5.89418 -0.066382 -0.035380 0.016347
6.69479 10.98886 15.73182 0.008175 -0.000692 0.056441
8.09994 11.93465 6.31043 0.024677 0.023484 -0.021937
5.99128 7.34656 15.33209 -0.136015 0.011839 -0.003743
4.56943 12.16531 15.33434 -0.046299 0.023463 0.011038
6.68228 7.14063 6.34955 -0.047645 -0.018539 0.014197
4.57094 7.34263 15.32696 0.060424 0.010127 0.035247
6.67036 11.92762 6.28018 0.016639 0.071778 -0.001247
8.09969 7.13912 6.35820 0.029940 0.131246 -0.075267
5.99276 12.18559 15.39569 0.006901 -0.031324 -0.000960
4.53116 12.93796 6.96981 0.059312 0.018416 -0.015641
6.69324 6.29366 14.68172 0.149017 -0.018514 -0.028232
8.15268 13.29269 14.81443 -0.073208 0.039111 -0.008630
5.97689 6.12232 7.05125 -0.044929 -0.006888 0.001399
8.11364 6.29140 14.68790 -0.123278 0.005000 -0.001338
5.95424 12.96984 6.92305 -0.003247 -0.047015 -0.000042
4.55734 6.12053 7.04918 0.034982 0.035914 -0.029081
6.71580 13.31701 14.87336 -0.046726 -0.024395 -0.125986
8.09100 13.94211 7.75145 -0.017769 -0.044759 -0.073358
5.98877 5.43077 13.79192 -0.071639 0.010592 -0.010332
4.55125 14.22025 13.90059 0.048910 0.179860 0.008877
6.68310 5.30529 7.98138 0.026945 -0.004036 -0.008943
4.56950 5.42784 13.79109 0.050109 -0.027670 -0.063425
6.66159 13.86725 7.77207 -0.001473 0.006693 0.102649
8.10123 5.30137 7.98188 0.037999 -0.028970 0.040884
6.03261 14.22850 13.91912 -0.024378 0.080239 0.081607
4.55112 14.45891 8.90201 0.046299 0.031184 0.051730
6.69350 4.81644 12.71788 0.015548 0.014063 -0.003951
8.10708 14.69426 12.66495 -0.018862 -0.125267 -0.007887
5.98026 4.73935 9.08146 -0.063410 -0.023790 0.049994
8.11337 4.82024 12.72017 -0.103632 -0.003733 -0.013016
5.98525 14.37551 8.94364 -0.018369 0.050951 -0.068576
4.56077 4.73955 9.08160 0.063146 0.009845 -0.039017
6.70924 14.45179 12.65566 0.070073 0.010121 0.026368
8.10225 14.67715 10.14256 -0.109038 -0.000514 -0.043008
5.98530 4.48483 11.52431 -0.049580 0.010279 0.047624
4.60446 14.81504 11.39510 -0.070217 0.065959 -0.041073
6.68702 4.45833 10.28702 0.116470 -0.001159 -0.003416
4.56565 4.48385 11.52336 0.019576 0.001467 0.012289
6.71225 14.52104 10.17608 -0.050708 0.006326 0.014602
8.10757 4.45741 10.28945 -0.086012 0.004808 0.000960
6.01405 14.59326 11.42576 -0.044736 0.044236 0.009634
12.34906 9.52339 5.80566 -0.064655 -0.091001 0.003998
10.24017 9.71553 15.91698 -0.020835 0.103320 -0.017340
8.81905 9.73748 15.89084 0.115081 -0.106456 0.005045
10.93015 9.52810 5.80323 0.093849 -0.019052 -0.001830
8.80783 10.75602 5.92685 -0.023582 0.125206 0.022696
10.94557 8.48362 15.79563 0.065944 -0.077133 -0.008223
12.37854 10.92834 15.73810 -0.109606 0.007795 -0.005768
10.22567 8.30081 5.93773 -0.053899 -0.036623 -0.000318
12.36755 8.47788 15.79723 -0.092539 0.050412 0.022226
10.22596 10.75632 5.95286 -0.016875 -0.094156 -0.028626
8.80586 8.30199 5.93075 0.006390 -0.027492 0.013991
10.95729 10.93321 15.75075 0.121623 -0.096786 -0.025205
12.35232 11.90878 6.38724 0.015197 0.007703 -0.035657
10.23957 7.32143 15.37301 -0.145429 0.066586 0.032978
8.84577 12.13626 15.37396 -0.010933 0.041099 -0.083746
10.93057 7.13695 6.36222 0.022367 -0.004556 -0.001962
8.81683 7.33437 15.35867 0.089307 -0.033248 -0.022652
10.93233 11.91464 6.38024 0.015798 0.113904 0.023890
12.34905 7.13236 6.36246 -0.052190 0.020593 -0.027265
10.25640 12.08844 15.31254 -0.026097 -0.027167 -0.044322
8.80472 12.99742 6.93491 0.053547 0.046133 -0.002154
10.94335 6.28192 14.70202 0.044643 -0.024035 -0.020417
12.37234 13.08375 14.59693 -0.003333 0.019114 0.026168
10.22445 6.11443 7.05658 0.035739 0.016508 -0.011751
12.36269 6.28068 14.70318 0.028498 -0.074821 -0.048337
10.22386 12.98445 6.99769 -0.013373 0.007869 -0.040709
8.80648 6.11924 7.05567 -0.001285 -0.055587 0.032371
10.97239 13.07936 14.59415 0.047203 0.083062 0.022858
12.34129 13.90255 7.82178 -0.007261 -0.001700 0.031042
10.23804 5.43410 13.79954 -0.070993 -0.049529 -0.086347
8.85074 14.07956 13.77664 -0.109631 0.077333 0.013754
10.93329 5.29394 7.98098 -0.039247 -0.021043 0.031582
8.81799 5.43311 13.79587 0.094746 0.032077 0.036446
10.92591 13.91442 7.81825 -0.079329 0.050369 -0.015734
12.35164 5.29104 7.98071 0.050346 -0.025534 0.039183
10.26281 13.97534 13.70414 -0.089381 0.030589 0.089560
8.75891 14.63996 8.85826 -0.011186 -0.109739 -0.035979
10.94125 4.82380 12.72010 0.014988 0.019303 0.017558
12.36283 14.57282 12.61424 -0.007393 0.111132 -0.071402
10.22903 4.72952 9.08376 -0.002691 0.022958 -0.055697
12.36044 4.82528 12.72044 0.015284 -0.026254 -0.088418
10.22777 14.76530 8.80592 0.024210 -0.086246 -0.051503
8.81009 4.73288 9.08216 0.009221 0.001371 0.026415
10.93335 14.60362 12.57468 0.067232 0.027037 -0.007714
12.34216 14.97678 10.11281 0.055779 -0.087987 0.077829
10.23388 4.48952 11.52687 0.015931 0.009661 0.024670
8.77270 14.99680 11.37100 -0.066241 0.064640 0.073584
10.93818 4.45549 10.28874 -0.041132 -0.002506 0.072334
8.81509 4.48826 11.52755 0.050013 -0.009211 -0.062635
10.92010 15.00947 10.09000 0.021454 -0.018198 -0.025056
12.35627 4.45467 10.28998 0.029013 0.002472 -0.015901
10.23039 15.02812 11.37967 -0.083438 -0.175563 -0.087308
16.59054 9.51993 5.78464 0.025338 -0.043865 0.019960
14.49841 9.71498 15.89243 -0.015457 0.052839 -0.002835
13.07984 9.70580 15.91204 0.076805 0.022920 -0.005878
15.17440 9.52162 5.79778 0.041306 0.005001 0.010264
13.05535 10.74469 5.96575 0.006846 0.103716 0.022307
15.20404 8.48779 15.77112 -0.093318 0.020765 0.006503
16.62074 10.94614 15.66815 0.065538 0.001604 0.038105
14.47208 8.29322 5.93561 -0.053384 -0.030677 -0.002460
16.62009 8.49512 15.75251 0.163385 -0.110727 -0.023232
14.47025 10.74908 5.96582 -0.001174 -0.043496 0.005293
13.05305 8.29347 5.93896 0.045778 0.031988 -0.013078
15.20302 10.94199 15.69337 -0.012210 -0.013637 -0.044200
16.59224 11.90852 6.38048 0.008697 0.021672 0.042431
14.49062 7.32074 15.37416 0.107046 -0.167893 -0.088572
13.08492 12.07492 15.27462 0.029591 -0.088877 0.093286
15.18007 7.13056 6.35782 -0.034425 0.094575 -0.065463
13.07177 7.31380 15.38069 -0.004034 0.008411 0.009570
15.17552 11.90872 6.39772 -0.036076 0.031613 0.025355
16.59689 7.13182 6.35286 0.046407 -0.018313 -0.004455
14.50031 12.08895 15.24764 0.087642 -0.030491 -0.004528
13.05905 12.96381 7.02125 0.039770 -0.012276 -0.017083
15.19561 6.28206 14.69442 -0.092602 -0.006716 0.003378
16.61300 13.12499 14.52763 0.119775 0.052202 -0.081373
14.47486 6.11015 7.05284 0.023102 -0.083579 0.058240
16.61319 6.28146 14.69080 0.139341 -0.040495 -0.045916
14.47589 12.96328 7.04947 -0.027180 0.025555 -0.008706
13.05704 6.10920 7.05445 -0.017398 -0.015046 -0.002902
15.20273 13.11390 14.53421 -0.031335 0.013427 0.048890
16.60211 13.86205 7.90774 -0.058553 -0.020385 -0.026865
14.48550 5.43280 13.79437 0.120180 0.018150 0.021469
13.07389 13.98675 13.71849 -0.000571 0.053287 -0.061089
15.18433 5.29239 7.97889 -0.024055 -0.045968 0.077657
13.06754 5.43416 13.79755 -0.039128 -0.011931 -0.003483
15.18413 13.88277 7.89620 0.005109 -0.024851 -0.001450
16.60352 5.29554 7.97961 0.032696 -0.033641 0.050878
14.50263 13.97214 13.64753 -0.029390 0.058608 0.036190
13.04257 14.64049 8.86106 -0.011411 0.056180 0.040561
15.19241 4.82066 12.71637 -0.143629 0.033644 0.069481
16.60725 14.64071 12.57145 0.014052 0.010509 -0.061681
14.48007 4.72566 9.08245 0.002122 0.028218 -0.033893
16.60896 4.81833 12.71486 0.084971 0.026449 0.095991
14.47977 14.63016 8.88798 0.023668 -0.000014 0.084885
13.06049 4.72591 9.08212 0.018845 0.008541 -0.016308
15.19619 14.62189 12.57475 0.021882 0.035604 0.092943
16.61019 15.03496 10.11191 0.049064 -0.011744 0.040608
14.48317 4.48785 11.52625 0.041765 -0.006184 -0.017507
13.05529 15.03012 11.41130 -0.028708 -0.053317 -0.017384
15.18792 4.45235 10.28993 0.029716 0.010024 -0.077606
13.06574 4.48919 11.52528 -0.115271 0.028597 0.118812
15.16622 15.15627 10.08763 -0.069448 0.019989 -0.026904
16.60751 4.45369 10.28880 -0.020796 0.011477 -0.059298
14.48872 15.08081 11.40164 -0.041585 -0.063103 0.048192
7.49811 17.85838 9.11788 -0.221174 0.050116 -0.127965
9.69821 18.25848 9.57188 0.174782 0.117969 0.081453
8.28702 17.23020 11.27584 0.102500 -0.093602 0.106129
4.13849 15.83669 15.15515 0.163650 -0.017568 0.194484
8.24692 16.85190 13.59967 0.078545 -0.056643 -0.024492
6.23112 18.04918 13.04940 -0.174043 0.038622 -0.063221
3.37515 16.96596 9.83604 0.116626 -0.006796 -0.117122
5.14084 18.59280 9.15351 0.012842 -0.042890 -0.022209
4.38401 18.84734 11.37190 0.115353 0.033463 0.050479
5.59616 16.76717 10.91881 0.068932 0.031385 0.077168
4.05937 16.88045 13.09664 0.014722 -0.077922 -0.094177
10.60034 16.85714 12.32658 0.112869 -0.249160 0.093126
11.88389 17.01496 9.93914 -0.124620 0.099122 0.038227
2.14640 17.11688 11.87569 -0.135007 0.103669 -0.075506
8.18545 16.16094 7.44997 0.007200 0.053449 0.003301
5.72110 16.32395 8.17833 -0.058325 0.033477 -0.011387
10.44008 16.68268 7.84962 0.013517 -0.032531 -0.031507
12.93117 16.40197 7.75795 -0.147482 -0.049593 -0.028723
6.42945 16.11547 15.02016 0.096021 -0.013972 -0.101640
13.15943 17.03974 11.98485 0.230672 -0.033824 -0.005494
9.82724 15.65652 14.89324 0.010157 -0.030215 0.093271
12.30571 16.05131 14.11849 0.282049 -0.018104 0.011319
7.88260 14.84552 16.25081 -0.004200 0.055077 -0.017715
14.33989 17.20337 9.79756 -0.031951 -0.012552 -0.098463
-----------------------------------------------------------------------------------
total drift: 0.076405 0.090947 0.073847
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2066.9155982323 eV
energy without entropy= -2066.9509870719 energy(sigma->0) = -2066.92739451
d Force = 0.1520045E-01[ 0.249E-02, 0.279E-01] d Energy = 0.1537563E-01-0.175E-03
d Force =-0.1104716E+02[-0.107E+02,-0.114E+02] d Ewald =-0.1104673E+02-0.428E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 42( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.2040726E-01 (-0.8889077E+00)
number of electron 1023.9999510 magnetization
augmentation part 87.7993831 magnetization
free energy = -0.206693600997E+04 energy without entropy= -0.206696262474E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 42( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.3320057E-01 (-0.1666696E-01)
number of electron 1023.9999510 magnetization
augmentation part 87.8221564 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1837
0.1837
free energy = -0.206696921053E+04 energy without entropy= -0.206700717335E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 42( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.2178173E-01 (-0.7207807E-02)
number of electron 1023.9999510 magnetization
augmentation part 87.8112031 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3697
0.6052 0.1343
free energy = -0.206694742881E+04 energy without entropy= -0.206697213795E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 42( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.1249248E-02 (-0.2671946E-02)
number of electron 1023.9999510 magnetization
augmentation part 87.8006741 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5354
1.2980 0.1878 0.1203
free energy = -0.206694867806E+04 energy without entropy= -0.206698131633E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 42( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.2529644E-02 (-0.2133165E-02)
number of electron 1023.9999510 magnetization
augmentation part 87.7980669 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5494
1.5920 0.3274 0.1631 0.1149
free energy = -0.206694614841E+04 energy without entropy= -0.206697462489E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 42( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.1233815E-02 (-0.1023992E-02)
number of electron 1023.9999510 magnetization
augmentation part 87.8035723 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6839
2.0971 0.8562 0.2079 0.1462 0.1122
free energy = -0.206694491460E+04 energy without entropy= -0.206697378420E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 42( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.8829852E-03 (-0.6291308E-03)
number of electron 1023.9999510 magnetization
augmentation part 87.8116381 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6452
2.2959 0.9397 0.2210 0.1665 0.1120 0.1360
free energy = -0.206694579758E+04 energy without entropy= -0.206697520346E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 42( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.1488470E-02 (-0.3833757E-03)
number of electron 1023.9999510 magnetization
augmentation part 87.8116216 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5964
2.3221 0.9569 0.2989 0.2142 0.1479 0.1108 0.1237
free energy = -0.206694430911E+04 energy without entropy= -0.206697327134E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 42( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) : 0.2458354E-03 (-0.7830562E-04)
number of electron 1023.9999510 magnetization
augmentation part 87.8071858 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6193
2.3595 0.8950 0.8950 0.2367 0.1941 0.1465 0.1107 0.1171
free energy = -0.206694406328E+04 energy without entropy= -0.206697311333E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 42( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.7599236E-05 (-0.1820370E-04)
number of electron 1023.9999510 magnetization
augmentation part 87.8012050 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6390
2.3959 1.1645 1.1645 0.2561 0.2187 0.1787 0.1456 0.1105 0.1166
free energy = -0.206694407088E+04 energy without entropy= -0.206697334390E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 42( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) : 0.3895096E-04 (-0.1134497E-04)
number of electron 1023.9999510 magnetization
augmentation part 87.8000413 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6298
2.4165 1.2470 1.2470 0.3943 0.2534 0.2008 0.1667 0.1452 0.1105 0.1166
free energy = -0.206694403193E+04 energy without entropy= -0.206697276744E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 42( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) : 0.5418420E-05 (-0.4176424E-05)
number of electron 1023.9999510 magnetization
augmentation part 87.8000413 magnetization
free energy = -0.206694402651E+04 energy without entropy= -0.206697311338E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
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E-fermi : -2.2720 XC(G=0): -2.7025 alpha+bet : -2.4308
Fermi energy: -2.2719741599
k-point 1 : 0.0000 0.0000 0.0000
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 515.47584 515.47584 515.47584
Ewald 291375.43491-87313.91004 57620.12908 -729.34205 1594.57174 -696.72151
Hartree290515.37890-69516.97785 77256.53022 -618.61781 1463.31798 -629.09020
E(xc) -4000.17385 -4045.68954 -4058.67051 -0.50512 1.83454 -0.91131
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Kinetic 14847.85359 15624.39268 15734.14585 11.27219 -7.91730 -2.24167
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 63.0436537 -23.1530051 -24.9914329 1.5938357 -0.9333697 2.7761825
in kB 9.0024165 -3.3061693 -3.5686905 0.2275942 -0.1332820 0.3964293
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 11220.00
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-----------------------------------------------------------------------------------------------
-.146E+01 -.123E+03 -.133E+02 -.682E-12 -.591E-11 -.966E-12 0.155E+01 0.124E+03 0.129E+02 -.117E-01 -.357E+00 0.447E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84228 9.51898 5.73471 0.027170 -0.001678 0.014559
1.74542 9.73498 15.83781 0.029809 0.004569 0.010126
0.32799 9.72595 15.84451 -0.013717 0.025097 0.042484
2.42183 9.51891 5.74621 -0.025337 -0.007397 -0.000599
0.29365 10.74895 5.93680 -0.033042 0.011554 0.007127
2.45114 8.50571 15.72853 -0.036055 -0.010000 0.011489
3.86723 10.97749 15.69654 -0.009640 -0.003102 0.014530
1.72006 8.29049 5.90538 -0.003559 -0.008150 0.003273
3.86788 8.51407 15.72490 0.036174 0.031043 -0.011618
1.71017 10.74427 5.90580 0.013460 0.019124 0.009937
0.30059 8.29053 5.91617 -0.013962 0.040426 0.006839
2.44732 10.96414 15.67827 -0.008120 -0.009834 0.001102
3.83011 11.90525 6.30092 0.009675 -0.027403 0.001117
1.74359 7.33006 15.34198 0.040607 -0.007421 -0.002296
0.32110 12.09978 15.21982 -0.042715 -0.003513 -0.007850
2.43019 7.13444 6.34189 -0.014092 -0.003802 0.003700
0.32519 7.32410 15.35245 -0.020855 -0.030272 -0.025985
2.41142 11.90670 6.32301 0.027518 -0.001735 0.044342
3.84986 7.13668 6.34032 0.004926 -0.005999 0.012193
1.73650 12.11736 15.24071 0.002024 -0.026663 -0.028839
0.29520 12.95771 7.04367 -0.019860 -0.031396 0.020691
2.44650 6.28360 14.68136 -0.005005 0.009276 -0.022756
3.85069 13.22096 14.68832 -0.013800 0.017669 0.036072
1.72597 6.11688 7.04914 0.025706 -0.021083 0.014921
3.86540 6.28990 14.67648 0.005998 0.023403 0.022910
1.71106 12.93770 7.01881 -0.012728 -0.017203 0.023910
0.30721 6.11322 7.05130 0.032279 -0.009643 -0.017288
2.43644 13.17440 14.59748 0.030437 -0.029324 -0.000407
3.82916 13.77891 7.87200 -0.001042 0.011995 -0.034248
1.73740 5.42377 13.79142 0.001054 0.027232 0.013321
0.31785 13.99396 13.63739 -0.015056 -0.060129 -0.026601
2.43473 5.30264 7.98013 0.001954 0.017183 -0.024917
0.31800 5.42612 13.79202 -0.002101 0.017595 0.030080
2.42082 13.78755 7.90265 -0.019812 0.045918 -0.019807
3.85378 5.30582 7.98055 -0.006743 0.000969 -0.010018
1.73023 14.02354 13.67675 -0.005501 -0.016203 -0.050039
0.30849 14.55111 8.95030 -0.025695 0.024463 -0.032530
2.44220 4.81276 12.71473 -0.006160 0.012794 0.030236
3.88370 14.75503 12.66939 -0.004054 -0.036020 0.019894
1.73118 4.73546 9.08084 -0.015495 0.001821 -0.013783
3.86174 4.81227 12.71615 -0.006725 0.011388 -0.000927
1.72239 14.47549 8.94839 -0.014527 0.048035 -0.024853
0.31245 4.73158 9.08072 -0.036039 0.000909 0.006463
2.43531 14.68659 12.62651 -0.048327 -0.025092 -0.003413
3.86621 14.84227 10.12543 -0.019148 -0.001892 -0.024153
1.73386 4.48474 11.52213 0.020963 -0.004350 0.034334
0.30341 15.03172 11.37353 -0.000996 0.019626 -0.013035
2.43897 4.45734 10.28552 0.002165 -0.010782 0.015992
0.31485 4.48568 11.52336 -0.003527 -0.009498 -0.009901
2.44206 14.90518 10.10747 -0.028583 -0.042751 0.023449
3.85731 4.45841 10.28570 -0.010267 -0.011895 0.030857
1.74383 15.04638 11.39527 -0.006633 0.077326 -0.032246
8.10050 9.52937 5.77833 -0.015087 -0.035811 0.006755
5.99283 9.75551 15.84955 -0.023904 0.020530 0.004360
4.57179 9.74894 15.84691 0.024534 0.034132 -0.039045
6.67880 9.52531 5.75714 0.010578 0.003594 -0.009491
4.54578 10.74891 5.86930 -0.001983 0.028791 0.032023
6.69442 8.51882 15.73168 0.000573 -0.002384 -0.027548
8.12485 10.97559 15.74068 -0.057540 0.002639 0.048039
5.97404 8.29695 5.90524 0.034158 0.021972 0.004553
8.11174 8.50889 15.75209 0.005166 -0.020008 -0.038814
5.96832 10.75465 5.87795 0.002637 -0.002182 -0.027549
4.55339 8.29340 5.89498 -0.014572 -0.038380 0.014809
6.69547 10.99035 15.73345 -0.021889 -0.024153 0.054875
8.10003 11.93508 6.31018 0.018360 0.049708 -0.012804
5.99055 7.34737 15.33180 -0.034482 -0.015871 -0.018464
4.56961 12.16654 15.33634 -0.038822 0.004697 -0.002080
6.68209 7.14064 6.35054 -0.042438 0.004843 -0.000416
4.57174 7.34275 15.32739 0.000941 0.004052 0.022508
6.67012 11.92843 6.27972 0.022458 0.014023 -0.019691
8.09965 7.14007 6.35844 0.021374 0.044323 -0.031495
5.99340 12.18747 15.39901 -0.015073 -0.004918 -0.035528
4.53173 12.93905 6.97035 0.019097 -0.003378 -0.025869
6.69435 6.29407 14.68125 0.026243 -0.010674 -0.027990
8.15193 13.29209 14.81222 -0.070664 0.047293 0.007859
5.97636 6.12242 7.05162 -0.008442 -0.012894 0.005200
8.11262 6.29178 14.68752 -0.024390 0.001227 -0.001555
5.95415 12.96994 6.92225 0.010938 -0.009730 0.029210
4.55764 6.12101 7.04906 -0.008634 0.015686 -0.008060
6.71558 13.31852 14.87311 -0.055309 -0.045081 -0.090147
8.09155 13.94276 7.74998 -0.037616 -0.054333 -0.058853
5.98803 5.43092 13.79158 0.003453 0.012132 -0.011592
4.55182 14.22292 13.90070 -0.006033 0.144759 0.037681
6.68307 5.30540 7.98162 0.010444 -0.012359 0.007430
4.57010 5.42729 13.78994 -0.008608 0.004326 -0.023941
6.66213 13.86621 7.77302 -0.010938 -0.009207 0.052591
8.10135 5.30116 7.98302 0.019859 -0.005819 0.003920
6.03250 14.23205 13.92075 -0.011338 0.065844 0.049054
4.55232 14.46204 8.90177 0.017087 -0.000957 0.011540
6.69353 4.81644 12.71768 -0.018478 0.014215 -0.007128
8.10610 14.69141 12.66357 -0.015389 -0.107110 -0.009133
5.97956 4.73951 9.08198 -0.008465 -0.011158 0.010959
8.11258 4.82029 12.71990 -0.023334 0.006547 -0.006183
5.98566 14.37231 8.94391 -0.019432 0.076514 -0.038483
4.56107 4.74005 9.08131 0.014647 -0.002533 -0.011451
6.70902 14.45230 12.65573 0.020549 0.024088 0.033967
8.10162 14.67028 10.14215 -0.092536 0.028939 -0.016344
5.98512 4.48460 11.52403 -0.023483 0.011959 0.039629
4.60424 14.82168 11.39408 -0.046126 0.034362 -0.002468
6.68778 4.45856 10.28657 0.037292 -0.006866 0.030454
4.56560 4.48337 11.52277 0.025785 0.002394 0.023602
6.71231 14.51523 10.17633 -0.058598 0.040420 0.020286
8.10666 4.45774 10.28927 -0.014043 -0.001423 0.011521
6.01365 14.59757 11.42593 -0.035212 0.017262 -0.007438
12.34889 9.52190 5.80597 -0.006028 -0.005109 0.005006
10.23996 9.71631 15.91705 0.025134 0.022651 -0.027282
8.81993 9.73658 15.89019 0.050488 -0.033027 0.009052
10.93138 9.52757 5.80361 0.015812 -0.045697 -0.003292
8.80747 10.75677 5.92792 -0.018439 0.032514 0.002424
10.94568 8.48313 15.79498 0.007833 -0.029739 0.002333
12.37789 10.92748 15.73604 -0.041668 -0.026696 0.011321
10.22544 8.30053 5.93809 -0.027259 -0.038235 0.000239
12.36651 8.47748 15.79615 -0.018979 0.022061 0.018535
10.22593 10.75468 5.95316 0.005826 0.001201 -0.002867
8.80581 8.30126 5.93148 0.010766 0.023722 0.001502
10.95832 10.93233 15.74976 0.041449 -0.050095 -0.044085
12.35309 11.90811 6.38724 -0.004155 0.025008 -0.029937
10.23809 7.32212 15.37272 -0.047806 0.009262 0.008741
8.84625 12.13658 15.37224 -0.043312 -0.002306 -0.070933
10.93051 7.13691 6.36282 0.019322 0.013132 -0.017065
8.81712 7.33427 15.35823 0.011939 -0.012165 -0.015532
10.93258 11.91499 6.38047 0.011056 0.037501 -0.011510
12.34869 7.13235 6.36247 -0.013799 0.008909 -0.018309
10.25659 12.08714 15.30993 -0.005843 0.004582 -0.046907
8.80531 12.99872 6.93381 0.025075 0.007986 -0.036728
10.94348 6.28148 14.70194 -0.000425 -0.012881 -0.018034
12.37213 13.08483 14.59894 0.017164 0.012722 0.007157
10.22443 6.11500 7.05701 0.023738 -0.009172 0.003300
12.36264 6.27908 14.70303 0.018523 -0.039892 -0.026247
10.22374 12.98481 6.99599 -0.008370 0.020297 -0.040948
8.80651 6.11905 7.05659 -0.011506 -0.025435 0.008754
10.97257 13.07993 14.59245 0.009172 0.058384 0.060313
12.34088 13.90283 7.82066 -0.000689 0.000502 0.034034
10.23737 5.43359 13.79906 -0.005860 -0.022241 -0.052213
8.84794 14.07724 13.77387 -0.041568 0.082007 0.035270
10.93292 5.29431 7.98140 -0.013344 -0.020001 0.030781
8.81891 5.43369 13.79622 -0.006738 -0.000903 -0.011174
10.92480 13.91567 7.81552 -0.030087 0.047940 -0.013086
12.35201 5.29124 7.98151 0.006232 -0.017751 0.020083
10.26092 13.97730 13.70426 -0.056149 0.021214 0.067493
8.75909 14.63624 8.85860 -0.033203 -0.092794 -0.027326
10.94154 4.82382 12.72011 -0.015285 0.010158 0.002185
12.36202 14.57753 12.61759 -0.004904 0.081398 -0.058296
10.22847 4.73003 9.08364 0.013931 0.011914 -0.021225
12.36030 4.82505 12.71933 0.003418 -0.002443 -0.009349
10.22708 14.76448 8.80419 0.030309 -0.097288 -0.037976
8.80988 4.73320 9.08268 0.007647 -0.003319 0.020095
10.93200 14.60907 12.57530 -0.006123 -0.004986 -0.036995
12.34199 14.97488 10.11407 0.016887 -0.142126 0.059261
10.23417 4.48977 11.52696 -0.001093 0.007945 0.031695
8.77101 14.99758 11.37061 -0.076843 0.012138 0.005776
10.93769 4.45583 10.28938 -0.010815 0.000655 0.017122
8.81553 4.48827 11.52685 0.001473 0.000420 -0.021013
10.91953 15.00543 10.08823 0.009259 -0.007699 -0.013363
12.35612 4.45507 10.28980 0.010467 -0.000195 0.001985
10.22790 15.02235 11.37579 -0.042322 -0.173965 -0.051022
16.59104 9.51970 5.78561 0.015081 0.010934 0.015574
14.49853 9.71405 15.89154 -0.027073 0.017684 -0.005335
13.08003 9.70491 15.91025 0.051521 0.025447 -0.001747
15.17535 9.52178 5.79818 0.016684 -0.039115 0.009207
13.05606 10.74438 5.96684 -0.017110 0.044953 0.004886
15.20390 8.48646 15.77105 -0.042534 -0.007913 -0.002452
16.62123 10.94501 15.66871 0.011238 -0.006404 0.038740
14.47203 8.29317 5.93532 -0.019326 -0.019734 -0.004003
16.62159 8.49286 15.75215 0.047562 -0.040028 -0.002930
14.47094 10.74776 5.96691 0.000731 0.024780 0.022092
13.05356 8.29347 5.93867 0.016584 -0.012019 -0.002137
15.20268 10.94065 15.69224 0.034689 -0.024205 -0.037236
16.59296 11.90924 6.38269 -0.029370 -0.009379 0.032760
14.49121 7.31787 15.37398 0.053016 -0.065231 -0.038092
13.08496 12.07299 15.27423 0.018423 -0.016753 0.056749
15.18017 7.13109 6.35736 -0.023556 0.034197 -0.029831
13.07177 7.31270 15.38083 -0.010786 -0.003735 -0.001482
15.17594 11.90814 6.39990 -0.034184 0.028451 0.019903
16.59774 7.13143 6.35277 0.004136 0.020233 -0.018897
14.50085 12.08656 15.24618 0.050027 -0.013627 0.010199
13.05977 12.96354 7.02031 0.011747 0.011657 0.008780
15.19501 6.28077 14.69525 0.008709 -0.044469 -0.023652
16.61490 13.12259 14.52626 0.013446 0.014878 -0.031282
14.47506 6.10941 7.05388 0.017439 -0.020451 0.001718
16.61432 6.27988 14.69102 0.034163 -0.024534 -0.025529
14.47588 12.96310 7.05116 -0.014062 0.006301 -0.028330
13.05707 6.10900 7.05507 -0.013365 -0.000090 -0.016115
15.20304 13.11189 14.53458 0.005848 0.049793 0.017813
16.60140 13.86270 7.90925 -0.025981 -0.010003 -0.017937
14.48611 5.43241 13.79450 0.037651 0.008201 0.024077
13.07347 13.99054 13.72164 -0.020645 0.046123 -0.041592
15.18417 5.29240 7.97962 -0.000354 -0.030960 0.042811
13.06723 5.43344 13.79727 -0.003619 -0.022577 -0.011494
15.18384 13.88293 7.89737 0.003107 -0.015005 0.016393
16.60343 5.29566 7.97995 0.019742 -0.026282 0.030954
14.50231 13.97299 13.65005 0.010065 0.034811 0.039364
13.04204 14.63730 8.86326 -0.006850 0.057960 0.021373
15.19111 4.82082 12.71651 -0.038491 0.014100 0.027950
16.60792 14.63798 12.57046 -0.005645 0.008445 -0.017472
14.48001 4.72648 9.08163 -0.008377 0.002144 0.009612
16.60952 4.81802 12.71493 0.019169 0.014222 0.062321
14.47954 14.63011 8.88968 -0.002296 -0.013675 0.063521
13.06066 4.72650 9.08204 0.010270 -0.001287 0.002734
15.19645 14.62030 12.57634 0.005474 0.038993 0.073107
16.60929 15.03808 10.11282 0.024120 -0.022642 0.010465
14.48330 4.48775 11.52556 -0.005776 0.003471 -0.001578
13.05430 15.02221 11.41173 -0.001297 -0.016510 -0.024784
15.18795 4.45254 10.28860 0.014295 0.006503 -0.035398
13.06444 4.48961 11.52603 -0.025480 0.009312 0.026718
15.16367 15.15920 10.08831 -0.015908 0.031209 0.008362
16.60715 4.45382 10.28768 -0.011381 0.006354 -0.030508
14.48697 15.07799 11.40379 -0.026610 -0.047994 0.039375
7.49355 17.86893 9.11826 -0.135150 0.009216 -0.084453
9.69827 18.26105 9.57147 0.149960 0.111959 0.080902
8.28865 17.23011 11.27680 0.094736 -0.102270 0.048832
4.13517 15.84401 15.14979 0.180118 -0.026519 0.218076
8.24673 16.85315 13.59676 0.066515 -0.038124 -0.015109
6.22739 18.05044 13.04699 -0.138819 0.054260 -0.025927
3.38017 16.97085 9.83251 0.094355 -0.005473 -0.096162
5.13894 18.59938 9.15244 0.027908 -0.049711 -0.016053
4.39285 18.84788 11.37963 0.091735 0.046494 0.029548
5.60178 16.76983 10.91562 0.040304 0.031848 0.085644
4.05567 16.88012 13.09374 0.016638 -0.041506 -0.123508
10.60512 16.84296 12.32919 0.106797 -0.224945 0.098835
11.88037 17.01215 9.94513 -0.096218 0.123490 0.043056
2.14411 17.11988 11.86645 -0.116216 0.095150 -0.076925
8.18317 16.16095 7.45295 0.000142 0.077371 0.003058
5.72311 16.32385 8.18058 -0.068001 0.023643 -0.011240
10.43547 16.68281 7.85200 0.017246 -0.028818 -0.034483
12.92199 16.39526 7.75831 -0.146034 -0.041459 -0.049376
6.42964 16.12038 15.02268 0.078537 -0.019900 -0.135979
13.17132 17.02949 11.98156 0.246632 -0.021323 -0.005632
9.83267 15.65738 14.88740 0.016624 -0.010085 0.142688
12.31244 16.05447 14.12595 0.315679 -0.015017 0.042892
7.87945 14.85075 16.24900 0.038382 0.030632 -0.043645
14.33687 17.20451 9.77887 -0.053353 -0.024733 -0.085624
-----------------------------------------------------------------------------------
total drift: 0.076779 0.099298 0.065966
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2066.9440265085 eV
energy without entropy= -2066.9731133756 energy(sigma->0) = -2066.95372213
d Force = 0.2827428E-01[ 0.212E-01, 0.353E-01] d Energy = 0.2842828E-01-0.154E-03
d Force =-0.3369513E+01[-0.317E+01,-0.357E+01] d Ewald =-0.3369267E+01-0.246E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.028428 1 .order -0.028274 -0.035346 -0.021202
(g-gl).g = 0.109E+00 g.g = 0.114E+00 gl.gl = 0.969E-01
g(Force) = 0.114E+00 g(Stress)= 0.000E+00 ortho = 0.525E-02
gamma = 1.12138
trial = 0.29447
opt step = 0.67815 (harmonic = 0.73587) maximal distance =0.02738473
next E = -2066.958180 (d E = -0.04258)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 43( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.1832483E-02 (-0.1509572E+01)
number of electron 1023.9999500 magnetization
augmentation part 87.7980865 magnetization
free energy = -0.206694586441E+04 energy without entropy= -0.206696381261E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 43( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.5715360E-01 (-0.2890052E-01)
number of electron 1023.9999499 magnetization
augmentation part 87.8289065 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1844
0.1844
free energy = -0.206700301801E+04 energy without entropy= -0.206703428438E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 43( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.3732914E-01 (-0.1311251E-01)
number of electron 1023.9999500 magnetization
augmentation part 87.8154828 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3607
0.5887 0.1327
free energy = -0.206696568886E+04 energy without entropy= -0.206698162513E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 43( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.1679854E-02 (-0.4651141E-02)
number of electron 1023.9999499 magnetization
augmentation part 87.7996030 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5341
1.2952 0.1884 0.1187
free energy = -0.206696736872E+04 energy without entropy= -0.206699227895E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 43( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.4109897E-02 (-0.3512157E-02)
number of electron 1023.9999500 magnetization
augmentation part 87.7952040 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5475
1.5925 0.3202 0.1635 0.1137
free energy = -0.206696325882E+04 energy without entropy= -0.206698382470E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 43( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.2333079E-02 (-0.1695052E-02)
number of electron 1023.9999499 magnetization
augmentation part 87.8027258 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6758
2.0725 0.8406 0.2087 0.1461 0.1114
free energy = -0.206696092574E+04 energy without entropy= -0.206698142459E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 43( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.1793194E-02 (-0.1162219E-02)
number of electron 1023.9999500 magnetization
augmentation part 87.8155539 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6439
2.2886 0.9399 0.2231 0.1657 0.1112 0.1350
free energy = -0.206696271894E+04 energy without entropy= -0.206698389367E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 43( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.2745548E-02 (-0.6912117E-03)
number of electron 1023.9999499 magnetization
augmentation part 87.8157764 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5961
2.3192 0.9603 0.2960 0.2151 0.1488 0.1102 0.1235
free energy = -0.206695997339E+04 energy without entropy= -0.206698069346E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 43( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.4594854E-03 (-0.1348121E-03)
number of electron 1023.9999499 magnetization
augmentation part 87.8090034 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6147
2.3564 0.8778 0.8778 0.2377 0.1933 0.1470 0.1102 0.1174
free energy = -0.206695951390E+04 energy without entropy= -0.206698034339E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 43( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.2740373E-05 (-0.3055206E-04)
number of electron 1023.9999499 magnetization
augmentation part 87.8002867 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6376
2.4002 1.1542 1.1542 0.2566 0.2209 0.1795 0.1460 0.1100 0.1169
free energy = -0.206695951664E+04 energy without entropy= -0.206698050394E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 43( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) : 0.6163141E-04 (-0.1885663E-04)
number of electron 1023.9999499 magnetization
augmentation part 87.7984507 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6305
2.4261 1.2445 1.2445 0.3951 0.2536 0.2015 0.1673 0.1455 0.1100 0.1168
free energy = -0.206695945501E+04 energy without entropy= -0.206697996754E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 43( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) : 0.1249625E-04 (-0.7038225E-05)
number of electron 1023.9999499 magnetization
augmentation part 87.8062062 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6266
2.4361 1.4411 1.1929 0.6157 0.2672 0.2158 0.1959 0.1100 0.1167 0.1450
0.1558
free energy = -0.206695944252E+04 energy without entropy= -0.206698022235E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 43( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) : 0.5126414E-05 (-0.2997443E-05)
number of electron 1023.9999499 magnetization
augmentation part 87.8062062 magnetization
free energy = -0.206695943739E+04 energy without entropy= -0.206698024843E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
1 -57.8311 2 -57.7962 3 -57.7870 4 -57.8134 5 -57.8220
6 -57.7854 7 -57.8374 8 -57.8356 9 -57.8109 10 -57.8374
11 -57.8320 12 -57.7856 13 -57.8378 14 -57.8045 15 -57.7821
16 -57.8320 17 -57.8006 18 -57.8137 19 -57.8391 20 -57.8010
21 -57.8247 22 -57.8214 23 -57.9600 24 -57.8196 25 -57.8189
26 -57.8125 27 -57.8124 28 -57.8552 29 -57.9166 30 -57.8070
31 -57.8555 32 -57.8272 33 -57.8018 34 -57.8260 35 -57.8300
36 -57.8353 37 -57.9357 38 -57.8244 39 -58.3456 40 -57.8302
41 -57.8258 42 -57.9489 43 -57.8280 44 -58.2806 45 -58.5192
46 -57.8251 47 -58.0697 48 -57.8048 49 -57.8284 50 -58.1940
51 -57.8129 52 -58.1985 53 -57.8346 54 -57.8358 55 -57.8452
56 -57.8101 57 -57.8421 58 -57.8034 59 -57.9410 60 -57.8359
61 -57.8327 62 -57.8527 63 -57.8356 64 -57.9151 65 -57.9303
66 -57.8286 67 -57.8461 68 -57.8275 69 -57.8248 70 -57.8928
71 -57.8315 72 -57.9370 73 -57.8174 74 -57.8266 75 -58.2955
76 -57.8208 77 -57.8295 78 -57.9420 79 -57.8086 80 -58.3061
81 -58.2379 82 -57.8192 83 -58.1324 84 -57.8305 85 -57.8026
86 -58.2464 87 -57.8323 88 -58.2442 89 -58.2496 90 -57.8337
91 -58.3333 92 -57.8311 93 -57.8354 94 -58.3596 95 -57.8257
96 -58.0664 97 -58.1372 98 -57.8294 99 -58.6036 100 -57.8120
101 -57.8263 102 -58.2823 103 -57.8233 104 -58.3240 105 -57.8154
106 -57.8868 107 -57.8622 108 -57.8160 109 -57.8514 110 -57.8471
111 -57.8750 112 -57.8446 113 -57.8488 114 -57.8552 115 -57.8399
116 -57.9020 117 -57.8812 118 -57.8587 119 -57.9490 120 -57.8302
121 -57.8512 122 -57.8895 123 -57.8348 124 -57.9272 125 -57.8947
126 -57.8397 127 -57.9464 128 -57.8234 129 -57.8417 130 -57.8740
131 -57.8118 132 -58.0073 133 -58.2151 134 -57.8267 135 -58.5912
136 -57.8385 137 -57.8187 138 -58.1255 139 -57.8372 140 -58.4657
141 -58.3065 142 -57.8355 143 -58.4680 144 -57.8354 145 -57.8364
146 -58.3751 147 -57.8300 148 -58.7474 149 -58.5014 150 -57.8316
151 -58.3914 152 -57.8169 153 -57.8340 154 -58.5301 155 -57.8230
156 -58.4422 157 -57.8175 158 -57.8192 159 -57.8361 160 -57.8116
161 -57.8337 162 -57.8063 163 -57.7772 164 -57.8384 165 -57.7792
166 -57.8541 167 -57.8380 168 -57.8107 169 -57.8482 170 -57.8404
171 -57.8339 172 -57.8288 173 -57.8451 174 -57.8581 175 -57.8361
176 -57.7787 177 -57.8909 178 -57.8226 179 -57.8006 180 -57.8198
181 -57.8166 182 -57.8892 183 -57.8158 184 -57.8127 185 -57.9189
186 -57.8212 187 -58.2165 188 -57.8342 189 -57.8183 190 -57.9468
191 -57.8334 192 -57.9474 193 -58.3139 194 -57.8238 195 -57.9067
196 -57.8360 197 -57.8286 198 -58.3809 199 -57.8313 200 -58.0287
201 -57.9586 202 -57.8315 203 -58.3986 204 -57.8142 205 -57.8307
206 -58.2142 207 -57.8183 208 -58.4087 209 -70.7593 210 -70.5004
211 -70.7303 212 -70.3398 213 -70.8960 214 -70.3550 215 -70.5854
216 -70.6643 217 -70.4351 218 -71.1246 219 -71.1472 220 -70.3960
221 -70.9593 222 -70.3086 223 -70.5019 224 -70.3689 225 -70.7340
226 -70.1705 227 -70.9334 228 -70.5123 229 -70.5642 230 -70.0957
231 -70.3519 232 -70.0788
E-fermi : -2.2714 XC(G=0): -2.7027 alpha+bet : -2.4308
Fermi energy: -2.2714272810
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2025 2.00000
2 -21.9461 2.00000
3 -21.9347 2.00000
4 -21.8477 2.00000
5 -21.7029 2.00000
6 -21.6343 2.00000
7 -21.6147 2.00000
8 -21.5656 2.00000
9 -21.5474 2.00000
10 -21.5378 2.00000
11 -21.5158 2.00000
12 -21.2662 2.00000
13 -21.2561 2.00000
14 -21.2441 2.00000
15 -21.2254 2.00000
16 -21.0904 2.00000
17 -21.0836 2.00000
18 -20.7483 2.00000
19 -20.7358 2.00000
20 -20.7208 2.00000
21 -20.6982 2.00000
22 -20.6514 2.00000
23 -20.6266 2.00000
24 -20.4527 2.00000
25 -20.4519 2.00000
26 -20.4295 2.00000
27 -20.4238 2.00000
28 -20.3576 2.00000
29 -20.3514 2.00000
30 -20.1513 2.00000
31 -20.1456 2.00000
32 -20.1367 2.00000
33 -20.1316 2.00000
34 -20.0136 2.00000
35 -20.0044 2.00000
36 -19.9720 2.00000
37 -19.9582 2.00000
38 -19.6335 2.00000
39 -19.6303 2.00000
40 -19.6244 2.00000
41 -19.6102 2.00000
42 -19.4453 2.00000
43 -19.4277 2.00000
44 -19.1071 2.00000
45 -19.1037 2.00000
46 -19.0736 2.00000
47 -19.0411 2.00000
48 -18.9220 2.00000
49 -18.9137 2.00000
50 -18.9090 2.00000
51 -18.9006 2.00000
52 -18.8455 2.00000
53 -18.8274 2.00000
54 -18.6484 2.00000
55 -18.6463 2.00000
56 -18.6271 2.00000
57 -18.6163 2.00000
58 -18.3687 2.00000
59 -18.3581 2.00000
60 -18.3544 2.00000
61 -18.3482 2.00000
62 -18.3451 2.00000
63 -18.3347 2.00000
64 -18.1029 2.00000
65 -18.0951 2.00000
66 -18.0382 2.00000
67 -18.0151 2.00000
68 -17.9951 2.00000
69 -17.9891 2.00000
70 -17.9508 2.00000
71 -17.9397 2.00000
72 -17.8595 2.00000
73 -17.8534 2.00000
74 -17.8501 2.00000
75 -17.8418 2.00000
76 -17.2474 2.00000
77 -17.2139 2.00000
78 -17.1996 2.00000
79 -17.1914 2.00000
80 -17.1541 2.00000
81 -17.1509 2.00000
82 -17.1159 2.00000
83 -17.1102 2.00000
84 -16.9655 2.00000
85 -16.9488 2.00000
86 -16.8604 2.00000
87 -16.8560 2.00000
88 -16.8122 2.00000
89 -16.7997 2.00000
90 -16.7866 2.00000
91 -16.6253 2.00000
92 -16.5992 2.00000
93 -16.4520 2.00000
94 -16.4351 2.00000
95 -16.4288 2.00000
96 -16.4212 2.00000
97 -16.3465 2.00000
98 -16.3397 2.00000
99 -15.9625 2.00000
100 -15.8941 2.00000
101 -15.8904 2.00000
102 -15.8760 2.00000
103 -15.8517 2.00000
104 -15.6234 2.00000
105 -15.6177 2.00000
106 -15.4677 2.00000
107 -15.4184 2.00000
108 -15.4035 2.00000
109 -15.3885 2.00000
110 -15.3238 2.00000
111 -15.3179 2.00000
112 -15.2480 2.00000
113 -15.2390 2.00000
114 -15.1144 2.00000
115 -15.1027 2.00000
116 -15.0847 2.00000
117 -15.0682 2.00000
118 -15.0285 2.00000
119 -14.9986 2.00000
120 -14.9438 2.00000
121 -14.9343 2.00000
122 -14.9300 2.00000
123 -14.9220 2.00000
124 -14.8897 2.00000
125 -14.8868 2.00000
126 -14.4372 2.00000
127 -14.4197 2.00000
128 -14.1453 2.00000
129 -14.1349 2.00000
130 -14.1229 2.00000
131 -14.1150 2.00000
132 -13.9008 2.00000
133 -13.8767 2.00000
134 -13.8587 2.00000
135 -13.8531 2.00000
136 -13.8442 2.00000
137 -13.8262 2.00000
138 -13.8036 2.00000
139 -13.7952 2.00000
140 -13.4663 2.00000
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-----------------------------------------------------------------------------------------------
-.151E+01 -.123E+03 -.126E+02 -.909E-12 -.277E-10 -.102E-11 0.147E+01 0.124E+03 0.129E+02 0.111E+00 -.507E+00 -.229E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84195 9.51912 5.73578 0.006633 0.039072 0.017481
1.74757 9.73444 15.83858 -0.101338 0.044791 0.014381
0.32698 9.72519 15.84494 0.153168 -0.037732 0.046232
2.42141 9.51956 5.74740 0.009847 -0.019502 -0.005890
0.29343 10.74967 5.93915 0.017676 -0.005277 0.001298
2.45187 8.50494 15.72983 0.002209 0.008444 0.007627
3.86749 10.97745 15.69864 0.031170 0.071321 0.002565
1.72052 8.29080 5.90582 -0.044161 0.021092 -0.005576
3.86888 8.51405 15.72667 0.043556 0.046535 -0.022524
1.71079 10.74466 5.90756 -0.038736 0.043203 0.017291
0.30054 8.29181 5.91596 0.030918 -0.055472 0.033046
2.44870 10.96539 15.67986 -0.023266 -0.103838 0.025785
3.82977 11.90530 6.30268 0.023937 0.031681 0.021217
1.74539 7.32972 15.34210 -0.074933 -0.031324 -0.007171
0.32139 12.09709 15.22140 0.039647 0.064239 -0.042096
2.43018 7.13549 6.34162 -0.017018 -0.063390 0.038022
0.32448 7.32228 15.35215 0.137751 -0.036091 -0.020583
2.41152 11.90767 6.32503 0.013894 -0.026666 0.040816
3.84994 7.13755 6.34061 -0.013529 -0.019951 0.015444
1.73828 12.11738 15.24325 -0.088709 -0.023672 -0.049252
0.29540 12.95841 7.04645 -0.026530 -0.022278 0.024601
2.44612 6.28311 14.68078 0.066223 0.017383 -0.011022
3.85092 13.21910 14.68588 0.017207 0.073447 0.047433
1.72584 6.11662 7.04971 0.026980 0.036435 -0.040773
3.86572 6.29003 14.67594 0.017917 0.005540 0.005321
1.71075 12.93800 7.02119 0.007063 -0.001475 0.037537
0.30732 6.11292 7.05181 0.035204 -0.001701 -0.029632
2.43666 13.17353 14.59794 0.065831 -0.021623 -0.013560
3.82957 13.78086 7.87220 -0.002227 0.025437 -0.007357
1.73763 5.42261 13.79183 -0.029394 0.005172 -0.027335
0.31821 13.98986 13.63662 0.026888 -0.003651 -0.082988
2.43399 5.30339 7.97974 0.040806 -0.009578 0.005842
0.31724 5.42500 13.79281 0.091806 -0.013361 -0.007003
2.42068 13.78814 7.90518 0.006395 0.049924 -0.049409
3.85322 5.30590 7.98092 0.024698 0.032865 -0.049392
1.73078 14.02205 13.67627 -0.020877 -0.041748 -0.058792
0.30814 14.55413 8.95174 -0.035532 0.012156 -0.040643
2.44185 4.81102 12.71353 0.028543 0.053337 0.117197
3.88339 14.75719 12.66857 -0.037657 -0.061623 -0.001207
1.73080 4.73606 9.07990 -0.021126 -0.012793 0.028387
3.86179 4.81118 12.71517 -0.012716 0.014409 0.006142
1.72278 14.47784 8.94948 -0.039131 0.058479 -0.016065
0.31157 4.73216 9.07991 0.020045 -0.012274 0.021532
2.43454 14.68206 12.62438 0.007789 -0.009940 0.003282
3.86755 14.84907 10.12403 -0.047293 -0.002067 -0.017542
1.73498 4.48426 11.52192 -0.064460 -0.017547 -0.013349
0.30317 15.03073 11.37353 0.005743 0.034796 -0.020254
2.43920 4.45730 10.28522 -0.006081 -0.007254 -0.016633
0.31494 4.48524 11.52202 0.001478 0.003699 0.036199
2.44305 14.91059 10.10758 -0.036558 -0.072671 -0.021804
3.85711 4.45843 10.28572 0.000651 -0.011920 -0.014221
1.74372 15.04513 11.39428 -0.012214 0.098130 0.009260
8.09963 9.52811 5.77988 0.028355 0.047289 0.008127
5.99296 9.75730 15.84975 0.041174 -0.024718 0.006709
4.57278 9.75037 15.84765 -0.004491 -0.034195 -0.028154
6.67851 9.52470 5.75910 0.012529 0.020196 -0.019214
4.54473 10.75002 5.87113 0.036639 -0.036923 0.014295
6.69596 8.51901 15.73076 -0.130269 0.063310 -0.016732
8.12425 10.97542 15.74046 0.040391 0.022449 0.043614
5.97425 8.29736 5.90700 -0.022448 -0.011720 0.006502
8.11105 8.50916 15.75151 0.099337 -0.062180 -0.047802
5.96769 10.75375 5.87869 0.012535 0.073705 -0.008994
4.55243 8.29416 5.89602 0.052309 -0.042093 0.012886
6.69637 10.99229 15.73557 -0.061045 -0.054028 0.052792
8.10014 11.93565 6.30987 0.010103 0.084160 -0.001233
5.98960 7.34843 15.33141 0.098223 -0.051467 -0.037440
4.56985 12.16815 15.33895 -0.029508 -0.019518 -0.019368
6.68184 7.14065 6.35183 -0.035714 0.035641 -0.019554
4.57280 7.34290 15.32795 -0.076737 -0.003345 0.006196
6.66980 11.92948 6.27911 0.030137 -0.060976 -0.043741
8.09960 7.14131 6.35875 0.009771 -0.068693 0.025282
5.99423 12.18993 15.40333 -0.043359 0.029639 -0.080377
4.53247 12.94048 6.97106 -0.033022 -0.031747 -0.039330
6.69580 6.29462 14.68063 -0.134354 -0.000624 -0.027806
8.15096 13.29132 14.80934 -0.067526 0.056202 0.030091
5.97567 6.12255 7.05210 0.039592 -0.020564 0.010162
8.11128 6.29228 14.68702 0.105571 -0.003728 -0.001917
5.95403 12.97008 6.92120 0.029446 0.038971 0.067193
4.55803 6.12163 7.04890 -0.065646 -0.010382 0.019201
6.71529 13.32048 14.87278 -0.066063 -0.071072 -0.042769
8.09225 13.94361 7.74808 -0.063749 -0.066527 -0.039904
5.98707 5.43112 13.79113 0.101935 0.014037 -0.013559
4.55257 14.22641 13.90083 -0.077804 0.101116 0.075159
6.68303 5.30554 7.98194 -0.011182 -0.023151 0.028701
4.57088 5.42657 13.78844 -0.085425 0.045915 0.027074
6.66284 13.86486 7.77426 -0.022675 -0.030378 -0.012743
8.10152 5.30087 7.98451 -0.003602 0.024491 -0.044428
6.03235 14.23668 13.92287 0.006404 0.047570 0.007078
4.55387 14.46611 8.90145 -0.019502 -0.042665 -0.040326
6.69357 4.81645 12.71742 -0.062904 0.014381 -0.011368
8.10483 14.68771 12.66178 -0.012361 -0.083867 -0.012611
5.97866 4.73973 9.08266 0.063318 0.005350 -0.039986
8.11154 4.82035 12.71954 0.080989 0.019653 0.002090
5.98619 14.36814 8.94427 -0.021761 0.110109 -0.000005
4.56147 4.74070 9.08093 -0.048488 -0.018555 0.024221
6.70872 14.45297 12.65582 -0.044605 0.042887 0.043508
8.10080 14.66132 10.14162 -0.071130 0.068714 0.018211
5.98487 4.48430 11.52367 0.010529 0.014156 0.029131
4.60397 14.83034 11.39274 -0.015090 -0.006669 0.048317
6.68877 4.45886 10.28598 -0.066642 -0.014222 0.074422
4.56552 4.48274 11.52201 0.033866 0.003614 0.038318
6.71238 14.50765 10.17667 -0.070858 0.084847 0.029658
8.10548 4.45817 10.28903 0.080572 -0.009315 0.025089
6.01313 14.60319 11.42616 -0.020347 -0.017901 -0.031466
12.34868 9.51996 5.80637 0.070381 0.106035 0.006289
10.23970 9.71734 15.91713 0.084851 -0.081766 -0.040181
8.82106 9.73541 15.88935 -0.033575 0.061872 0.014238
10.93297 9.52687 5.80410 -0.086265 -0.080629 -0.005180
8.80699 10.75775 5.92931 -0.011046 -0.087504 -0.023923
10.94583 8.48249 15.79415 -0.068124 0.031448 0.015975
12.37705 10.92635 15.73337 0.047442 -0.071638 0.033345
10.22513 8.30017 5.93857 0.007626 -0.040334 0.000857
12.36515 8.47695 15.79475 0.077137 -0.014946 0.013583
10.22589 10.75253 5.95356 0.034739 0.125076 0.030296
8.80575 8.30032 5.93244 0.016589 0.090496 -0.014906
10.95967 10.93118 15.74847 -0.063769 0.010389 -0.068688
12.35410 11.90723 6.38725 -0.028852 0.047989 -0.022535
10.23617 7.32301 15.37235 0.079507 -0.064812 -0.022444
8.84686 12.13699 15.36999 -0.085973 -0.057998 -0.055045
10.93044 7.13685 6.36360 0.015375 0.036186 -0.036782
8.81749 7.33414 15.35766 -0.089290 0.015203 -0.006278
10.93289 11.91544 6.38076 0.004950 -0.061016 -0.057296
12.34823 7.13235 6.36248 0.035981 -0.006093 -0.006873
10.25682 12.08544 15.30654 0.021076 0.045629 -0.050308
8.80607 13.00040 6.93239 -0.012032 -0.041626 -0.081895
10.94364 6.28090 14.70185 -0.058709 0.001157 -0.015320
12.37186 13.08624 14.60156 0.044793 0.004850 -0.018743
10.22439 6.11574 7.05758 0.008303 -0.042513 0.022943
12.36258 6.27699 14.70285 0.005443 0.005310 0.002222
10.22357 12.98529 6.99377 -0.001670 0.036462 -0.041980
8.80655 6.11881 7.05778 -0.024742 0.013536 -0.021640
10.97281 13.08068 14.59025 -0.041035 0.026448 0.107772
12.34035 13.90319 7.81919 0.008775 0.003380 0.038705
10.23649 5.43292 13.79842 0.079808 0.013165 -0.008175
8.84430 14.07420 13.77028 0.048492 0.089451 0.065103
10.93243 5.29478 7.98195 0.019975 -0.018684 0.029895
8.82011 5.43444 13.79667 -0.139452 -0.043324 -0.072620
10.92335 13.91729 7.81197 0.033788 0.045979 -0.009807
12.35249 5.29150 7.98255 -0.050875 -0.007433 -0.005021
10.25845 13.97984 13.70441 -0.010307 0.006830 0.036816
8.75931 14.63139 8.85906 -0.060996 -0.071483 -0.017389
10.94193 4.82385 12.72013 -0.054863 -0.001731 -0.017930
12.36097 14.58365 12.62195 -0.000625 0.044638 -0.043642
10.22775 4.73068 9.08348 0.035412 -0.002221 0.023228
12.36012 4.82475 12.71788 -0.012649 0.028841 0.094530
10.22619 14.76341 8.80194 0.037969 -0.111164 -0.020664
8.80960 4.73360 9.08337 0.005633 -0.009397 0.011866
10.93025 14.61617 12.57610 -0.098047 -0.060552 -0.073874
12.34176 14.97240 10.11572 -0.033193 -0.213718 0.034800
10.23455 4.49009 11.52708 -0.023185 0.005798 0.040815
8.76881 14.99860 11.37010 -0.089228 -0.057179 -0.081590
10.93705 4.45627 10.29021 0.028598 0.004883 -0.054636
8.81609 4.48827 11.52593 -0.061795 0.012919 0.032894
10.91878 15.00017 10.08592 -0.006897 0.006363 0.002049
12.35593 4.45560 10.28957 -0.013568 -0.003468 0.025304
10.22466 15.01484 11.37074 0.011259 -0.172199 -0.001776
16.59168 9.51940 5.78687 0.001699 0.082702 0.009998
14.49869 9.71284 15.89037 -0.042304 -0.028005 -0.008752
13.08028 9.70376 15.90793 0.018594 0.028751 0.003538
15.17660 9.52200 5.79870 -0.015642 -0.096524 0.007791
13.05699 10.74397 5.96826 -0.047838 -0.030804 -0.017771
15.20372 8.48472 15.77096 0.022699 -0.045290 -0.014149
16.62186 10.94355 15.66944 -0.059623 -0.016443 0.039277
14.47197 8.29311 5.93493 0.025069 -0.005273 -0.006163
16.62355 8.48992 15.75168 -0.102453 0.052813 0.023555
14.47183 10.74603 5.96834 0.003063 0.113659 0.043981
13.05423 8.29348 5.93829 -0.021571 -0.069339 0.011956
15.20224 10.93891 15.69076 0.095802 -0.038255 -0.028014
16.59389 11.91017 6.38557 -0.078562 -0.049766 0.020223
14.49199 7.31413 15.37375 -0.017932 0.068911 0.027975
13.08501 12.07047 15.27371 0.003783 0.077161 0.009417
15.18029 7.13177 6.35675 -0.009150 -0.043874 0.016152
13.07177 7.31128 15.38101 -0.019622 -0.019699 -0.015931
15.17650 11.90738 6.40275 -0.031837 0.024575 0.012831
16.59884 7.13091 6.35266 -0.050668 0.070568 -0.037865
14.50157 12.08344 15.24427 0.001220 0.008746 0.028834
13.06071 12.96320 7.01909 -0.024871 0.042704 0.042120
15.19422 6.27909 14.69633 0.139998 -0.094479 -0.059417
16.61739 13.11946 14.52447 -0.124158 -0.034034 0.034163
14.47531 6.10844 7.05523 0.009724 0.061208 -0.071528
16.61581 6.27783 14.69131 -0.101907 -0.003503 0.001429
14.47586 12.96286 7.05335 0.003259 -0.018869 -0.053924
13.05710 6.10874 7.05586 -0.008275 0.019065 -0.032979
15.20345 13.10927 14.53506 0.053265 0.096770 -0.022332
16.60046 13.86354 7.91121 0.016471 0.003691 -0.006494
14.48691 5.43191 13.79468 -0.069333 -0.004515 0.027632
13.07292 13.99549 13.72575 -0.046586 0.036700 -0.014432
15.18396 5.29242 7.98056 0.030661 -0.011316 -0.002795
13.06683 5.43250 13.79691 0.041899 -0.036278 -0.021932
15.18348 13.88314 7.89890 0.000316 -0.002648 0.039843
16.60331 5.29582 7.98040 0.002841 -0.016486 0.004685
14.50189 13.97410 13.65334 0.061409 0.004701 0.042772
13.04134 14.63315 8.86614 -0.001867 0.058177 -0.002026
15.18941 4.82103 12.71668 0.097228 -0.011391 -0.026290
16.60879 14.63443 12.56917 -0.031419 0.005392 0.039982
14.47992 4.72754 9.08057 -0.022251 -0.031879 0.066306
16.61025 4.81763 12.71502 -0.065397 -0.001588 0.018550
14.47923 14.63004 8.89190 -0.035266 -0.029714 0.033984
13.06089 4.72726 9.08194 -0.000780 -0.013965 0.027546
15.19679 14.61822 12.57840 -0.015137 0.043526 0.047320
16.60812 15.04215 10.11400 -0.007936 -0.036597 -0.028492
14.48347 4.48762 11.52467 -0.067087 0.016154 0.019378
13.05301 15.01189 11.41230 0.032002 0.029564 -0.031360
15.18798 4.45278 10.28687 -0.005922 0.002099 0.019464
13.06274 4.49016 11.52700 0.091208 -0.016055 -0.094269
15.16036 15.16303 10.08919 0.053129 0.045625 0.051897
16.60668 4.45400 10.28622 0.000987 -0.000222 0.006778
14.48470 15.07432 11.40659 -0.004232 -0.026322 0.023480
7.48761 17.88268 9.11876 -0.026058 -0.043570 -0.029779
9.69835 18.26439 9.57093 0.122971 0.109751 0.078416
8.29077 17.22999 11.27805 0.087992 -0.115504 -0.023570
4.13084 15.85354 15.14282 0.197792 -0.041658 0.255031
8.24649 16.85479 13.59297 0.053887 -0.018222 -0.002780
6.22254 18.05208 13.04385 -0.091965 0.065140 0.020024
3.38671 16.97722 9.82792 0.062640 -0.005514 -0.071700
5.13647 18.60795 9.15105 0.049828 -0.061170 -0.006092
4.40438 18.84860 11.38971 0.058017 0.062794 -0.001059
5.60912 16.77330 10.91148 0.004145 0.031175 0.095265
4.05085 16.87969 13.08995 0.017592 0.004163 -0.163122
10.61134 16.82448 12.33261 0.097719 -0.173788 0.105503
11.87578 17.00848 9.95293 -0.054512 0.158515 0.049494
2.14112 17.12379 11.85441 -0.093964 0.085007 -0.079578
8.18020 16.16096 7.45684 -0.007819 0.106188 0.000834
5.72574 16.32372 8.18352 -0.082826 0.009369 -0.011728
10.42947 16.68299 7.85509 0.022521 -0.024463 -0.038936
12.91003 16.38651 7.75877 -0.148530 -0.028460 -0.067150
6.42989 16.12677 15.02597 0.051734 -0.024080 -0.180986
13.18681 17.01614 11.97729 0.258501 -0.003346 -0.005796
9.83974 15.65850 14.87978 0.026098 0.019950 0.215937
12.32120 16.05858 14.13566 0.354425 -0.013042 0.083390
7.87534 14.85756 16.24665 0.094679 -0.004749 -0.073036
14.33294 17.20599 9.75453 -0.078309 -0.043860 -0.065964
-----------------------------------------------------------------------------------
total drift: 0.074197 0.085709 0.069809
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2066.9594373889 eV
energy without entropy= -2066.9802484304 energy(sigma->0) = -2066.96637440
d Force = 0.1514844E-01[ 0.267E-02, 0.276E-01] d Energy = 0.1541088E-01-0.262E-03
d Force =-0.3794651E+01[-0.346E+01,-0.413E+01] d Ewald =-0.3794071E+01-0.580E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 44( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.1890812E-01 (-0.1214176E+01)
number of electron 1023.9999505 magnetization
augmentation part 87.8002690 magnetization
free energy = -0.206697835063E+04 energy without entropy= -0.206699007050E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 44( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.4413868E-01 (-0.2247414E-01)
number of electron 1023.9999504 magnetization
augmentation part 87.8220624 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1889
0.1889
free energy = -0.206702248931E+04 energy without entropy= -0.206704411214E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 44( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.2842480E-01 (-0.9331522E-02)
number of electron 1023.9999505 magnetization
augmentation part 87.8131271 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3601
0.5817 0.1385
free energy = -0.206699406452E+04 energy without entropy= -0.206700418285E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 44( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.1455883E-02 (-0.3228180E-02)
number of electron 1023.9999505 magnetization
augmentation part 87.8028478 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5350
1.2943 0.1896 0.1212
free energy = -0.206699552040E+04 energy without entropy= -0.206701328846E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 44( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.2715635E-02 (-0.2667578E-02)
number of electron 1023.9999504 magnetization
augmentation part 87.8015792 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5490
1.6027 0.3141 0.1645 0.1146
free energy = -0.206699280476E+04 energy without entropy= -0.206700696552E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 44( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.2076866E-02 (-0.1459737E-02)
number of electron 1023.9999504 magnetization
augmentation part 87.8042908 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6777
2.1029 0.8205 0.2081 0.1460 0.1112
free energy = -0.206699072790E+04 energy without entropy= -0.206700460138E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 44( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.1526159E-02 (-0.1098291E-02)
number of electron 1023.9999505 magnetization
augmentation part 87.8123236 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6482
2.3181 0.9355 0.2226 0.1664 0.1108 0.1357
free energy = -0.206699225406E+04 energy without entropy= -0.206700625462E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 44( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.2262261E-02 (-0.6725039E-03)
number of electron 1023.9999504 magnetization
augmentation part 87.8140149 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5959
2.3480 0.9581 0.2705 0.2142 0.1480 0.1094 0.1228
free energy = -0.206698999179E+04 energy without entropy= -0.206700419000E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 44( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1352
total energy-change (2. order) : 0.4579788E-03 (-0.1161237E-03)
number of electron 1023.9999505 magnetization
augmentation part 87.8099346 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6183
2.3692 0.8842 0.8842 0.2411 0.1944 0.1467 0.1095 0.1174
free energy = -0.206698953382E+04 energy without entropy= -0.206700365010E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 44( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.1260766E-04 (-0.2209411E-04)
number of electron 1023.9999504 magnetization
augmentation part 87.8030998 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6428
2.4124 1.1738 1.1738 0.2480 0.2228 0.1823 0.1461 0.1093 0.1170
free energy = -0.206698954642E+04 energy without entropy= -0.206700381170E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 44( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) : 0.5197759E-04 (-0.1439617E-04)
number of electron 1023.9999504 magnetization
augmentation part 87.8016730 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6420
2.4387 1.2691 1.2691 0.4425 0.2546 0.2017 0.1724 0.1458 0.1093 0.1170
free energy = -0.206698949445E+04 energy without entropy= -0.206700352099E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 44( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.1658213E-05 (-0.5432346E-05)
number of electron 1023.9999504 magnetization
augmentation part 87.8016730 magnetization
free energy = -0.206698949279E+04 energy without entropy= -0.206700354784E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
1 -57.8305 2 -57.7962 3 -57.7869 4 -57.8126 5 -57.8212
6 -57.7855 7 -57.8373 8 -57.8343 9 -57.8113 10 -57.8373
11 -57.8301 12 -57.7846 13 -57.8364 14 -57.8047 15 -57.7804
16 -57.8311 17 -57.8006 18 -57.8126 19 -57.8383 20 -57.7989
21 -57.8235 22 -57.8210 23 -57.9546 24 -57.8178 25 -57.8181
26 -57.8110 27 -57.8113 28 -57.8501 29 -57.9150 30 -57.8070
31 -57.8546 32 -57.8258 33 -57.8013 34 -57.8248 35 -57.8285
36 -57.8300 37 -57.9338 38 -57.8242 39 -58.3388 40 -57.8298
41 -57.8257 42 -57.9446 43 -57.8265 44 -58.2737 45 -58.5159
46 -57.8239 47 -58.0665 48 -57.8042 49 -57.8280 50 -58.1956
51 -57.8129 52 -58.1926 53 -57.8342 54 -57.8360 55 -57.8465
56 -57.8094 57 -57.8420 58 -57.8026 59 -57.9415 60 -57.8348
61 -57.8320 62 -57.8535 63 -57.8353 64 -57.9158 65 -57.9271
66 -57.8270 67 -57.8455 68 -57.8262 69 -57.8239 70 -57.8922
71 -57.8311 72 -57.9377 73 -57.8149 74 -57.8261 75 -58.2971
76 -57.8198 77 -57.8285 78 -57.9384 79 -57.8070 80 -58.3077
81 -58.2318 82 -57.8181 83 -58.1277 84 -57.8306 85 -57.8014
86 -58.2444 87 -57.8318 88 -58.2421 89 -58.2473 90 -57.8330
91 -58.3298 92 -57.8309 93 -57.8350 94 -58.3547 95 -57.8250
96 -58.0649 97 -58.1264 98 -57.8296 99 -58.6046 100 -57.8117
101 -57.8273 102 -58.2746 103 -57.8232 104 -58.3198 105 -57.8129
106 -57.8857 107 -57.8625 108 -57.8132 109 -57.8493 110 -57.8464
111 -57.8748 112 -57.8436 113 -57.8484 114 -57.8526 115 -57.8395
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k-point 1 : 0.0000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.195 13.557 0.000 -0.000 0.000 -0.000 -0.001 -0.000
13.557 18.027 0.000 0.000 0.000 -0.000 -0.001 -0.000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 515.47584 515.47584 515.47584
Ewald 291356.00016-87229.04539 57548.51002 -754.58873 1590.20861 -685.64722
Hartree290501.94855-69441.07036 77190.43097 -638.13744 1460.65852 -624.31972
E(xc) -4000.14746 -4045.74543 -4058.62283 -0.52224 1.85337 -0.91986
Local ************144097.18484************ 1380.21830 -3032.04349 1315.45927
n-local -524.21179 -582.07556 -517.56657 -3.73357 -18.72834 -0.92134
augment 1000.21860 1038.36811 1021.36661 6.44565 4.64607 2.26189
Kinetic 14848.41815 15623.84763 15735.23234 12.67849 -7.03319 -2.73796
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 62.3029859 -23.0603119 -24.0953032 2.3604621 -0.4384583 3.1750632
in kB 8.8966517 -3.2929331 -3.4407262 0.3370659 -0.0626103 0.4533881
external PRESSURE = 0.7209975 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 11220.00
direct lattice vectors reciprocal lattice vectors
17.000000000 0.000000000 0.000000000 0.058823529 0.000000000 0.000000000
0.000000000 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000
0.000000000 0.000000000 22.000000000 0.000000000 0.000000000 0.045454545
length of vectors
17.000000000 30.000000000 22.000000000 0.058823529 0.033333333 0.045454545
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.176E+03 -.127E+04 -.391E+03 0.176E+03 0.127E+04 0.390E+03 -.304E+00 0.237E+01 0.129E+01 0.613E-01 -.975E-02 0.582E-02
-.182E+03 -.128E+04 0.233E+03 0.183E+03 0.128E+04 -.233E+03 -.134E+01 0.162E+01 -.473E-01 0.943E-01 -.604E-02 0.436E-01
0.514E+03 -.123E+04 -.233E+03 -.507E+03 0.123E+04 0.230E+03 -.756E+01 0.171E+01 0.233E+01 -.198E-01 -.284E-01 -.107E-01
0.372E+02 -.861E+03 0.106E+04 -.364E+02 0.861E+03 -.105E+04 -.841E+00 -.692E+00 -.607E+01 -.491E-01 -.409E-01 -.336E-01
0.226E+03 -.877E+03 0.936E+03 -.224E+03 0.879E+03 -.931E+03 -.226E+01 -.269E+01 -.459E+01 -.356E-01 -.395E-01 -.225E-01
-.133E+03 -.103E+04 0.926E+03 0.133E+03 0.103E+04 -.922E+03 0.301E+00 0.226E+00 -.417E+01 0.143E-02 -.267E-01 -.137E-01
-.277E+03 -.101E+04 0.953E+03 0.273E+03 0.101E+04 -.946E+03 0.349E+01 -.157E+00 -.765E+01 0.750E-01 0.876E-03 0.319E-01
0.892E+02 -.956E+03 -.974E+03 -.894E+02 0.954E+03 0.973E+03 0.339E+00 0.142E+01 0.876E+00 -.616E-01 -.483E-01 0.533E-01
-.364E+03 -.133E+04 -.397E+03 0.360E+03 0.133E+04 0.393E+03 0.396E+01 0.358E+01 0.367E+01 0.366E-01 0.225E-02 -.181E-01
-.247E+03 -.875E+03 -.103E+04 0.244E+03 0.874E+03 0.103E+04 0.239E+01 0.731E+00 0.339E+01 0.264E-01 -.263E-01 0.234E-01
-.324E+03 -.102E+04 -.932E+03 0.321E+03 0.102E+04 0.925E+03 0.393E+01 0.968E+00 0.670E+01 0.248E-01 -.217E-02 -.141E-01
-.535E+02 -.563E+03 -.125E+04 0.539E+02 0.565E+03 0.124E+04 -.193E+00 -.193E+01 0.759E+01 -.786E-02 -.195E-01 0.234E-01
-.398E+03 -.132E+04 0.308E+03 0.391E+03 0.132E+04 -.307E+03 0.707E+01 0.308E+01 -.109E+01 0.336E-01 0.203E-02 0.333E-01
-----------------------------------------------------------------------------------------------
-.109E+01 -.124E+03 -.132E+02 -.568E-12 0.159E-11 0.398E-12 0.138E+01 0.124E+03 0.130E+02 -.207E+00 -.548E+00 0.252E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84179 9.51994 5.73696 0.012778 -0.000951 0.021737
1.74750 9.73481 15.83946 -0.022341 -0.035682 0.024355
0.32890 9.72390 15.84612 0.014130 -0.028227 0.038531
2.42125 9.51973 5.74826 0.004960 0.020945 -0.002334
0.29357 10.75016 5.94108 0.002855 0.016593 0.008376
2.45250 8.50448 15.73102 -0.002310 0.029707 -0.000606
3.86826 10.97870 15.70038 0.005560 0.015623 0.006356
1.72011 8.29144 5.90607 -0.007693 -0.017460 0.005727
3.87047 8.51487 15.72769 -0.032134 0.010897 -0.034449
1.71060 10.74575 5.90930 -0.012378 0.006356 0.014006
0.30105 8.29186 5.91638 0.003294 -0.005262 0.019757
2.44940 10.96454 15.68161 -0.039225 -0.031733 0.010009
3.82993 11.90591 6.30449 0.015534 0.006974 0.003108
1.74551 7.32888 15.34207 0.005123 -0.018618 -0.006331
0.32233 12.09606 15.22192 -0.032443 0.026044 -0.029788
2.42986 7.13521 6.34209 -0.002474 -0.009452 0.008732
0.32637 7.32015 15.35154 0.002446 0.028522 0.011174
2.41186 11.90798 6.32738 -0.008035 -0.016843 0.044576
3.84977 7.13789 6.34111 -0.025363 -0.023714 0.013307
1.73812 12.11697 15.24442 -0.015690 -0.037687 -0.052394
0.29509 12.95857 7.04914 -0.024317 -0.035729 0.010920
2.44699 6.28302 14.68010 0.034328 0.010011 -0.005666
3.85141 13.21892 14.68476 0.022448 0.088224 0.067416
1.72621 6.11706 7.04945 0.008101 0.011863 -0.024178
3.86630 6.29023 14.67560 -0.013642 0.005006 0.005804
1.71063 12.93822 7.02379 0.007611 -0.004304 0.027995
0.30804 6.11265 7.05168 -0.018409 0.027026 -0.045208
2.43801 13.17244 14.59806 0.009863 -0.015800 -0.031231
3.82986 13.78289 7.87223 -0.012532 0.006995 -0.025614
1.73729 5.42176 13.79167 0.033456 0.028185 0.003183
0.31897 13.98648 13.63451 -0.014657 -0.013851 -0.050065
2.43413 5.30382 7.97952 0.028969 -0.020115 0.018053
0.31827 5.42385 13.79333 0.010676 -0.022222 -0.025738
2.42068 13.78951 7.90635 0.006793 0.063731 -0.044350
3.85321 5.30656 7.98033 0.003175 0.001997 -0.005524
1.73085 14.02011 13.67482 0.015066 -0.071396 -0.044522
0.30722 14.55679 8.95218 -0.020054 0.009242 -0.033387
2.44207 4.81056 12.71466 -0.005686 0.022630 0.028312
3.88247 14.75782 12.66789 -0.054734 -0.070102 -0.002570
1.73012 4.73632 9.07964 0.021941 -0.009694 0.022628
3.86160 4.81055 12.71449 -0.001717 0.032272 0.045978
1.72240 14.48077 8.95007 -0.042589 0.043619 -0.035606
0.31122 4.73240 9.07964 0.031996 -0.020206 0.029716
2.43406 14.67821 12.62273 0.029149 0.008603 -0.008935
3.86778 14.85452 10.12258 -0.045191 -0.010463 -0.005377
1.73473 4.48355 11.52151 -0.040716 -0.007448 0.020867
0.30307 15.03056 11.37317 -0.017631 0.041460 -0.002857
2.43928 4.45714 10.28468 -0.030008 -0.006807 -0.004309
0.31504 4.48495 11.52159 -0.030102 0.007136 0.041927
2.44320 14.91367 10.10729 -0.042107 -0.072343 -0.028547
3.85696 4.45823 10.28547 0.015346 -0.011458 -0.007024
1.74341 15.04588 11.39364 -0.001499 0.095984 0.031954
8.09944 9.52794 5.78128 0.023699 0.064661 0.000630
5.99380 9.75832 15.85003 -0.007864 -0.035849 0.012666
4.57350 9.75091 15.84774 0.004749 -0.000424 -0.013655
6.67850 9.52456 5.76034 -0.008529 0.038367 -0.021176
4.54454 10.75025 5.87286 0.033173 -0.021881 0.010006
6.69487 8.52030 15.72971 -0.005948 0.005165 -0.021550
8.12449 10.97569 15.74106 0.009506 0.015192 0.033983
5.97402 8.29749 5.90854 -0.026534 0.007594 -0.005597
8.11226 8.50826 15.75019 -0.023019 0.035348 -0.020827
5.96741 10.75435 5.87912 0.034976 0.029939 -0.012968
4.55259 8.29402 5.89709 0.026773 -0.002442 0.004938
6.69600 10.99289 15.73822 -0.023493 0.011831 0.026530
8.10042 11.93761 6.30959 -0.006070 -0.048075 -0.063333
5.99058 7.34836 15.33043 -0.006917 -0.002765 -0.014295
4.56951 12.16910 15.34072 -0.002650 0.021561 -0.047982
6.68100 7.14130 6.35252 0.020547 -0.010762 0.002975
4.57228 7.34296 15.32851 0.007757 -0.000698 -0.003817
6.67009 11.92924 6.27784 0.021510 0.016638 0.000553
8.09973 7.14107 6.35946 -0.016216 -0.020887 0.005731
5.99413 12.19245 15.40539 -0.052535 -0.043912 -0.071006
4.53248 12.94107 6.97093 -0.016348 0.008406 0.002081
6.69456 6.29504 14.67963 0.001699 -0.002266 -0.017789
8.14896 13.29170 14.80756 -0.033735 0.024049 0.053037
5.97581 6.12228 7.05267 -0.002801 -0.002282 -0.001696
8.11209 6.29262 14.68659 -0.017162 -0.028134 -0.020670
5.95446 12.97089 6.92155 -0.001242 -0.018253 0.019329
4.55718 6.12195 7.04911 0.001204 -0.008939 0.010739
6.71387 13.32080 14.87174 -0.052837 -0.038805 -0.033301
8.09168 13.94310 7.74582 -0.046000 -0.054406 -0.007940
5.98811 5.43154 13.79053 -0.023858 0.002563 -0.021598
4.55177 14.23103 13.90229 -0.071553 0.060189 0.083225
6.68280 5.30524 7.98271 0.020811 -0.003705 -0.004905
4.56999 5.42681 13.78771 0.002625 0.040131 0.024758
6.66300 13.86322 7.77503 -0.027402 -0.018408 -0.020778
8.10159 5.30108 7.98492 -0.021863 0.009854 -0.026552
6.03235 14.24127 13.92472 -0.037506 0.018648 -0.004812
4.55478 14.46864 8.90047 -0.049625 -0.045537 -0.029821
6.69248 4.81671 12.71701 0.037923 0.014417 0.004397
8.10358 14.68321 12.66010 -0.016260 -0.042418 -0.025344
5.97906 4.74000 9.08249 0.013464 -0.016947 0.015995
8.11216 4.82075 12.71929 -0.027200 0.004269 -0.017968
5.98623 14.36674 8.94455 -0.021845 0.113080 0.006469
4.56092 4.74089 9.08106 -0.010626 -0.011228 0.002176
6.70769 14.45428 12.65668 -0.065724 0.047560 0.002789
8.09887 14.65531 10.14152 -0.056845 0.077288 -0.025725
5.98486 4.48432 11.52391 -0.009491 0.007541 0.022171
4.60347 14.83722 11.39253 -0.010742 -0.039959 0.044691
6.68838 4.45885 10.28683 -0.025636 -0.009822 0.022953
4.56606 4.48230 11.52208 -0.004771 0.000379 0.013001
6.71117 14.50306 10.17748 -0.063421 0.110990 -0.000757
8.10596 4.45836 10.28929 0.019033 -0.013400 0.024306
6.01235 14.60741 11.42577 -0.024095 -0.037531 0.019268
12.34976 9.52029 5.80681 -0.005187 0.017165 0.001672
10.24100 9.71670 15.91647 -0.019691 -0.041899 -0.045271
8.82138 9.73558 15.88892 0.001098 0.028217 0.015141
10.93271 9.52486 5.80441 -0.037093 0.033811 0.000172
8.80640 10.75697 5.93001 0.032302 -0.006045 -0.008093
10.94473 8.48254 15.79376 0.029875 -0.025553 0.003767
12.37721 10.92415 15.73181 0.029860 0.024231 0.012481
10.22502 8.29915 5.93896 0.001925 -0.000946 -0.012364
12.36543 8.47626 15.79385 0.039595 -0.025069 0.011559
10.22648 10.75303 5.95442 -0.011603 0.008648 0.002244
8.80600 8.30117 5.93294 -0.006592 0.008595 0.005329
10.95962 10.93044 15.74619 -0.028334 0.021122 -0.069107
12.35440 11.90738 6.38685 -0.027903 0.037483 -0.019689
10.23604 7.32257 15.37165 0.034195 -0.044170 -0.007917
8.84582 12.13628 15.36719 -0.034330 -0.024806 -0.055302
10.93066 7.13746 6.36357 0.003192 -0.044990 0.000185
8.81619 7.33431 15.35709 0.019778 -0.019164 -0.017019
10.93324 11.91471 6.37998 0.008270 0.004793 -0.034541
12.34851 7.13224 6.36237 0.019597 -0.016493 -0.003104
10.25740 12.08489 15.30289 -0.057250 0.015359 -0.008548
8.80648 13.00102 6.92977 -0.013413 -0.001161 -0.060380
10.94272 6.28046 14.70149 0.007663 -0.005680 -0.015396
12.37245 13.08746 14.60334 -0.024598 0.014845 -0.032063
10.22451 6.11557 7.05844 0.006797 -0.010338 -0.003661
12.36264 6.27540 14.70273 -0.026354 0.012787 0.004880
10.22341 12.98632 6.99123 0.024837 0.024092 -0.053249
8.80614 6.11886 7.05835 0.009893 0.011475 -0.022365
10.97227 13.08176 14.59039 0.005207 0.047262 0.082569
12.34008 13.90354 7.81870 0.025354 0.019216 0.031644
10.23721 5.43262 13.79776 -0.034389 0.016564 0.004243
8.84222 14.07335 13.76854 0.062320 0.082785 0.087810
10.93240 5.29483 7.98292 0.016256 -0.006553 0.005950
8.81858 5.43427 13.79574 -0.009665 -0.022422 -0.037960
10.92279 13.91942 7.80892 0.050806 -0.009409 -0.038249
12.35197 5.29157 7.98330 -0.012850 0.006257 -0.024421
10.25627 13.98202 13.70520 0.046852 0.010385 0.023313
8.75839 14.62619 8.85911 -0.045513 -0.038390 -0.021055
10.94126 4.82384 12.71983 -0.004511 0.003988 0.009356
12.36011 14.58940 12.62469 -0.034484 0.014767 -0.006478
10.22779 4.73118 9.08377 0.018104 -0.012500 0.039059
12.35975 4.82502 12.71841 0.009274 -0.007127 0.013893
10.22615 14.76055 8.79976 -0.026799 -0.076336 0.025433
8.80948 4.73377 9.08413 0.018344 -0.000382 -0.016863
10.92707 14.62082 12.57543 -0.077973 -0.125594 -0.045642
12.34098 14.96656 10.11767 -0.063222 -0.178539 0.002026
10.23444 4.49045 11.52792 -0.046602 -0.008187 -0.036258
8.76544 14.99840 11.36822 -0.010165 -0.109700 -0.069566
10.93704 4.45671 10.28990 0.011907 0.000119 -0.003793
8.81544 4.48851 11.52577 0.003209 0.010310 0.054088
10.91805 14.99603 10.08409 -0.007097 -0.005126 0.003759
12.35553 4.45597 10.28983 0.003223 -0.002657 -0.007812
10.22224 15.00569 11.36663 -0.038990 -0.129440 -0.014935
16.59222 9.52063 5.78807 -0.000409 0.010373 0.005092
14.49807 9.71136 15.88927 0.028963 -0.041134 -0.014594
13.08082 9.70334 15.90611 -0.001819 -0.034141 0.013634
15.17732 9.52044 5.79927 -0.031089 0.032600 0.016290
13.05689 10.74310 5.96908 0.006383 0.031497 -0.007515
15.20398 8.48251 15.77064 -0.008471 -0.007974 -0.008000
16.62131 10.94206 15.67073 0.063847 -0.010283 0.017213
14.47236 8.29296 5.93451 0.001319 -0.047087 0.002599
16.62330 8.48849 15.75172 -0.003596 0.026367 0.012735
14.47260 10.74668 5.97028 -0.022453 0.017355 0.020045
13.05439 8.29225 5.93820 0.005459 0.001545 -0.002576
15.20359 10.93681 15.68906 0.002296 -0.037216 -0.015003
16.59324 11.91003 6.38826 -0.040007 -0.037367 0.025120
14.49229 7.31234 15.37406 -0.004394 0.028241 0.004323
13.08512 12.06982 15.27346 0.017254 0.057893 0.005948
15.18023 7.13154 6.35655 0.010729 -0.031409 0.006297
13.07142 7.30977 15.38088 0.006765 -0.009336 -0.014071
15.17638 11.90720 6.40528 -0.016361 0.005109 -0.005872
16.59883 7.13176 6.35188 -0.028725 0.002154 0.004354
14.50217 12.08109 15.24325 0.004069 0.050434 0.020829
13.06103 12.96368 7.01886 -0.035032 0.024533 0.029647
15.19609 6.27604 14.69614 0.011364 -0.011354 0.003762
16.61717 13.11632 14.52364 -0.049085 0.013747 0.008301
14.47570 6.10876 7.05505 -0.006679 0.030664 -0.044472
16.61518 6.27610 14.69157 0.021499 -0.014593 -0.006637
14.47590 12.96234 7.05415 -0.008876 0.037830 -0.005495
13.05698 6.10887 7.05592 0.001939 0.000636 -0.016903
15.20472 13.10889 14.53504 -0.013434 0.033299 0.027696
16.60000 13.86428 7.91268 0.014147 0.011106 0.000674
14.48631 5.43143 13.79531 0.003489 -0.058423 -0.038403
13.07165 14.00014 13.72880 -0.003171 0.029887 0.007847
15.18433 5.29223 7.98127 0.002455 0.012947 -0.039038
13.06726 5.43109 13.79622 -0.002301 0.001865 0.033228
15.18319 13.88326 7.90085 -0.018602 -0.016074 0.027103
16.60326 5.29565 7.98084 0.013465 0.006900 -0.035062
14.50265 13.97508 13.65676 0.017149 0.028981 -0.003220
13.04074 14.63084 8.86842 -0.018823 0.037659 -0.008516
15.18978 4.82099 12.71635 0.029776 -0.006369 -0.010652
16.60893 14.63165 12.56884 -0.013686 0.028764 0.023408
14.47945 4.72783 9.08090 0.000615 -0.027482 0.041027
16.60967 4.81728 12.71543 -0.001882 -0.010752 -0.012021
14.47835 14.62944 8.89430 -0.007896 -0.020393 0.027791
13.06106 4.72763 9.08235 -0.037661 -0.015037 0.027327
15.19679 14.61732 12.58092 -0.026903 0.033875 0.032095
16.60703 15.04477 10.11445 -0.015217 -0.032747 -0.029732
14.48240 4.48780 11.52429 0.014873 0.016636 0.003439
13.05254 15.00409 11.41219 0.017159 0.040871 -0.025093
15.18790 4.45301 10.28582 -0.025282 -0.003805 0.077187
13.06301 4.49032 11.52610 0.035323 -0.005724 -0.020244
15.15864 15.16694 10.09083 0.048975 0.020934 0.048587
16.60631 4.45413 10.28516 0.013015 -0.004367 0.049328
14.48278 15.07089 11.40927 0.042904 0.017124 0.000243
7.48234 17.89301 9.11862 0.094347 -0.078799 0.035775
9.70062 18.26906 9.57190 0.080505 0.087702 0.063902
8.29406 17.22783 11.27864 0.084067 -0.122504 -0.085631
4.13088 15.86050 15.14175 0.205827 -0.023712 0.213392
8.24725 16.85578 13.58986 0.054394 0.007935 0.006587
6.21697 18.05457 13.04168 -0.029761 0.068609 0.062334
3.39312 16.98227 9.82293 0.027193 -0.002610 -0.029775
5.13536 18.61378 9.14981 0.063393 -0.050737 -0.003375
4.41473 18.85030 11.39783 0.025879 0.074206 -0.026094
5.61512 16.77665 10.90983 -0.016630 0.022245 0.079134
4.04727 16.87942 13.08397 -0.011436 0.029243 -0.127713
10.61812 16.80643 12.33725 0.088246 -0.121169 0.110197
11.87110 17.00835 9.96013 -0.018207 0.112100 0.069401
2.13702 17.12847 11.84326 -0.040403 0.064739 -0.090268
8.17766 16.16287 7.46000 -0.003989 0.104674 0.007313
5.72637 16.32379 8.18569 -0.087211 0.008549 -0.016646
10.42502 16.68269 7.85689 0.007578 -0.015779 -0.025646
12.89770 16.37893 7.75794 -0.142644 -0.019148 -0.073635
6.43102 16.13151 15.02539 0.019605 -0.024243 -0.188794
13.20397 17.00529 11.97373 0.231093 -0.009409 -0.018006
9.84592 15.65976 14.87749 0.047247 0.033189 0.228422
12.33464 16.06167 14.14501 0.356435 -0.017125 0.095663
7.87372 14.86298 16.24345 0.132355 -0.019359 -0.082729
14.32836 17.20640 9.73367 -0.087385 -0.046960 -0.054761
-----------------------------------------------------------------------------------
total drift: 0.079513 0.092250 0.062374
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2066.9894927879 eV
energy without entropy= -2067.0035478417 energy(sigma->0) = -2066.99417781
d Force = 0.2982544E-01[ 0.209E-01, 0.388E-01] d Energy = 0.3005540E-01-0.230E-03
d Force = 0.9982852E+01[ 0.102E+02, 0.973E+01] d Ewald = 0.9983281E+01-0.429E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.030055 1 .order -0.029825 -0.038772 -0.020879
(g-gl).g = 0.954E-01 g.g = 0.986E-01 gl.gl = 0.114E+00
g(Force) = 0.986E-01 g(Stress)= 0.000E+00 ortho = 0.696E-02
gamma = 0.83539
trial = 0.37120
opt step = 0.74623 (harmonic = 0.80437) maximal distance =0.03447983
next E = -2067.000277 (d E = -0.04084)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 45( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.2673528E-03 (-0.1239527E+01)
number of electron 1023.9999531 magnetization
augmentation part 87.8034705 magnetization
free energy = -0.206698976180E+04 energy without entropy= -0.206699558275E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 45( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.4515826E-01 (-0.2289097E-01)
number of electron 1023.9999530 magnetization
augmentation part 87.8217452 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1905
0.1905
free energy = -0.206703492006E+04 energy without entropy= -0.206704840177E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 45( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.2873491E-01 (-0.9750706E-02)
number of electron 1023.9999531 magnetization
augmentation part 87.8142687 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3490
0.5618 0.1363
free energy = -0.206700618515E+04 energy without entropy= -0.206701080075E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 45( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.1065988E-02 (-0.3399498E-02)
number of electron 1023.9999531 magnetization
augmentation part 87.8048162 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5362
1.2995 0.1901 0.1189
free energy = -0.206700725114E+04 energy without entropy= -0.206701826346E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 45( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.2591826E-02 (-0.2707264E-02)
number of electron 1023.9999531 magnetization
augmentation part 87.8042096 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5497
1.6141 0.3066 0.1653 0.1131
free energy = -0.206700465931E+04 energy without entropy= -0.206701263833E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 45( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.2285259E-02 (-0.1557184E-02)
number of electron 1023.9999531 magnetization
augmentation part 87.8058522 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6683
2.0791 0.7988 0.2080 0.1457 0.1102
free energy = -0.206700237405E+04 energy without entropy= -0.206701022527E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 45( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.1799029E-02 (-0.1243118E-02)
number of electron 1023.9999532 magnetization
augmentation part 87.8124179 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6473
2.3156 0.9355 0.2241 0.1653 0.1098 0.1335
free energy = -0.206700417308E+04 energy without entropy= -0.206701170120E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 45( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) : 0.2529927E-02 (-0.7490042E-03)
number of electron 1023.9999531 magnetization
augmentation part 87.8146767 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5957
2.3477 0.9597 0.2668 0.2148 0.1495 0.1087 0.1226
free energy = -0.206700164316E+04 energy without entropy= -0.206700952861E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 45( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) : 0.4830080E-03 (-0.1188881E-03)
number of electron 1023.9999531 magnetization
augmentation part 87.8111516 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6124
2.3702 0.8607 0.8607 0.2406 0.1928 0.1475 0.1089 0.1178
free energy = -0.206700116015E+04 energy without entropy= -0.206700908517E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 45( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.1958285E-04 (-0.2470672E-04)
number of electron 1023.9999531 magnetization
augmentation part 87.8056648 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6425
2.4213 1.1735 1.1735 0.2455 0.2186 0.1773 0.1464 0.1087 0.1173
free energy = -0.206700117973E+04 energy without entropy= -0.206700897447E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 45( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) : 0.5476113E-04 (-0.1691562E-04)
number of electron 1023.9999531 magnetization
augmentation part 87.8033294 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6280
2.4482 1.2474 1.2474 0.3485 0.2556 0.1986 0.1087 0.1172 0.1454 0.1633
free energy = -0.206700112497E+04 energy without entropy= -0.206700913499E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 45( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.6190188E-05 (-0.7135683E-05)
number of electron 1023.9999531 magnetization
augmentation part 87.8033294 magnetization
free energy = -0.206700111878E+04 energy without entropy= -0.206700877550E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
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E-fermi : -2.2691 XC(G=0): -2.7034 alpha+bet : -2.4308
Fermi energy: -2.2691233587
k-point 1 : 0.0000 0.0000 0.0000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 515.47584 515.47584 515.47584
Ewald 291340.08077-87190.13940 57514.93452 -762.17854 1592.59518 -678.68718
Hartree290492.17630-69410.75193 77162.05846 -646.05120 1461.94024 -620.92447
E(xc) -4000.11452 -4045.73972 -4058.57056 -0.51534 1.86373 -0.91508
Local ************144028.68732************ 1396.17832 -3035.44255 1305.61323
n-local -524.87575 -582.26025 -517.90441 -3.84268 -18.96960 -0.76800
augment 1000.34788 1038.30740 1021.29936 6.55516 4.73677 2.12634
Kinetic 14848.79771 15623.33410 15735.74735 12.73765 -6.77473 -3.11667
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 61.7087614 -23.0866443 -23.8971071 2.8833692 -0.0509600 3.3281776
in kB 8.8117984 -3.2966932 -3.4124245 0.4117352 -0.0072769 0.4752523
external PRESSURE = 0.7008936 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 11220.00
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-----------------------------------------------------------------------------------------------
-.967E+00 -.125E+03 -.129E+02 -.909E-12 0.227E-11 0.210E-11 0.129E+01 0.125E+03 0.130E+02 -.248E+00 0.330E+00 -.289E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84164 9.52076 5.73815 0.019026 -0.041063 0.026053
1.74743 9.73517 15.84034 0.057943 -0.116566 0.034481
0.33085 9.72259 15.84731 -0.126778 -0.018772 0.030912
2.42108 9.51991 5.74913 0.000018 0.061512 0.001352
0.29371 10.75065 5.94302 -0.012208 0.038670 0.015595
2.45314 8.50400 15.73222 -0.006908 0.051120 -0.008892
3.86904 10.97996 15.70214 -0.020208 -0.040464 0.010128
1.71969 8.29207 5.90633 0.029249 -0.056100 0.017029
3.87208 8.51570 15.72873 -0.108206 -0.025077 -0.046566
1.71040 10.74685 5.91105 0.014244 -0.030478 0.010728
0.30158 8.29191 5.91681 -0.024576 0.045356 0.006398
2.45010 10.96368 15.68338 -0.055243 0.041262 -0.005806
3.83008 11.90652 6.30631 0.007276 -0.017728 -0.015007
1.74564 7.32804 15.34204 0.086287 -0.005866 -0.005528
0.32328 12.09502 15.22245 -0.105177 -0.012310 -0.017383
2.42954 7.13492 6.34256 0.012404 0.044991 -0.020897
0.32829 7.31800 15.35093 -0.134369 0.092992 0.043137
2.41219 11.90830 6.32977 -0.030370 -0.006957 0.048486
3.84959 7.13824 6.34163 -0.037252 -0.027480 0.011126
1.73797 12.11657 15.24560 0.058048 -0.051998 -0.055581
0.29477 12.95874 7.05186 -0.022342 -0.049539 -0.003082
2.44788 6.28293 14.67942 0.002098 0.002560 -0.000142
3.85191 13.21874 14.68362 0.027651 0.103302 0.088002
1.72659 6.11751 7.04918 -0.010842 -0.013052 -0.007367
3.86688 6.29044 14.67525 -0.045510 0.004542 0.006206
1.71050 12.93844 7.02641 0.008434 -0.006990 0.018587
0.30877 6.11238 7.05156 -0.072427 0.055768 -0.060770
2.43937 13.17134 14.59819 -0.046393 -0.009967 -0.049024
3.83015 13.78494 7.87226 -0.022655 -0.010907 -0.043895
1.73694 5.42090 13.79151 0.097250 0.051499 0.033907
0.31975 13.98306 13.63238 -0.057423 -0.023863 -0.017345
2.43427 5.30426 7.97931 0.016989 -0.030731 0.030314
0.31932 5.42270 13.79385 -0.071727 -0.031154 -0.044613
2.42068 13.79089 7.90753 0.006918 0.077796 -0.039494
3.85320 5.30722 7.97973 -0.018698 -0.029220 0.038788
1.73091 14.01814 13.67336 0.052427 -0.101038 -0.030985
0.30630 14.55947 8.95262 -0.004418 0.006007 -0.026767
2.44230 4.81010 12.71580 -0.039917 -0.008328 -0.060979
3.88154 14.75847 12.66719 -0.071520 -0.078314 -0.004119
1.72943 4.73658 9.07939 0.065519 -0.006532 0.016714
3.86141 4.80992 12.71381 0.009389 0.050424 0.086230
1.72202 14.48374 8.95067 -0.046030 0.028854 -0.055433
0.31087 4.73265 9.07937 0.044098 -0.028284 0.038120
2.43358 14.67433 12.62105 0.051118 0.027083 -0.020599
3.86801 14.86003 10.12113 -0.042805 -0.018035 0.006092
1.73448 4.48284 11.52110 -0.017038 0.002601 0.054885
0.30297 15.03039 11.37280 -0.041036 0.048122 0.014442
2.43935 4.45698 10.28413 -0.054426 -0.006332 0.008144
0.31514 4.48466 11.52116 -0.061688 0.010512 0.047513
2.44335 14.91677 10.10699 -0.047692 -0.071377 -0.035155
3.85681 4.45803 10.28523 0.030466 -0.010916 0.000122
1.74310 15.04663 11.39300 0.008991 0.095753 0.055645
8.09924 9.52776 5.78269 0.019189 0.082174 -0.006906
5.99465 9.75934 15.85031 -0.057373 -0.047172 0.018605
4.57423 9.75146 15.84784 0.013920 0.033717 0.001067
6.67849 9.52443 5.76158 -0.029868 0.056637 -0.023164
4.54435 10.75049 5.87461 0.029711 -0.006702 0.005698
6.69377 8.52161 15.72865 0.118395 -0.053706 -0.026691
8.12473 10.97596 15.74167 -0.021477 0.008027 0.024340
5.97379 8.29761 5.91010 -0.030649 0.027365 -0.017829
8.11349 8.50736 15.74885 -0.145624 0.134917 0.006597
5.96712 10.75495 5.87955 0.057638 -0.014051 -0.016966
4.55275 8.29388 5.89817 0.001060 0.037398 -0.002994
6.69563 10.99350 15.74091 0.014727 0.078239 0.000180
8.10070 11.93959 6.30932 -0.022903 -0.181847 -0.126174
5.99158 7.34829 15.32945 -0.112779 0.046626 0.009191
4.56916 12.17006 15.34250 0.024242 0.062779 -0.076776
6.68015 7.14196 6.35321 0.077198 -0.057882 0.025811
4.57175 7.34302 15.32908 0.092590 0.001985 -0.013962
6.67038 11.92900 6.27656 0.013208 0.094948 0.045018
8.09987 7.14084 6.36017 -0.042287 0.027469 -0.014027
5.99403 12.19499 15.40747 -0.061904 -0.117530 -0.061577
4.53249 12.94166 6.97080 0.000581 0.048864 0.043559
6.69332 6.29547 14.67862 0.138134 -0.003898 -0.007711
8.14694 13.29208 14.80575 0.000025 -0.008623 0.076776
5.97596 6.12202 7.05325 -0.045168 0.016306 -0.013699
8.11291 6.29295 14.68615 -0.139950 -0.052850 -0.039885
5.95489 12.97171 6.92191 -0.032248 -0.075613 -0.028941
4.55631 6.12228 7.04933 0.068415 -0.007350 0.002091
6.71243 13.32112 14.87070 -0.039671 -0.005865 -0.023925
8.09111 13.94259 7.74354 -0.028081 -0.041367 0.024116
5.98917 5.43195 13.78992 -0.149950 -0.009023 -0.029933
4.55098 14.23571 13.90376 -0.066121 0.020123 0.092110
6.68257 5.30493 7.98349 0.053092 0.016096 -0.039066
4.56908 5.42705 13.78697 0.090534 0.034335 0.022337
6.66317 13.86156 7.77582 -0.031907 -0.006782 -0.028833
8.10167 5.30129 7.98533 -0.040071 -0.004906 -0.008467
6.03235 14.24592 13.92658 -0.080887 -0.010403 -0.016898
4.55570 14.47120 8.89948 -0.079113 -0.047919 -0.019475
6.69138 4.81697 12.71659 0.139088 0.014556 0.020457
8.10231 14.67867 12.65841 -0.022157 -0.000566 -0.039566
5.97947 4.74027 9.08233 -0.036734 -0.039546 0.072739
8.11278 4.82115 12.71904 -0.135965 -0.011389 -0.038585
5.98628 14.36533 8.94484 -0.021821 0.116760 0.012507
4.56037 4.74108 9.08119 0.027347 -0.003865 -0.020023
6.70664 14.45560 12.65754 -0.086543 0.052418 -0.037782
8.09691 14.64924 10.14142 -0.042222 0.086417 -0.069880
5.98485 4.48433 11.52414 -0.029666 0.000910 0.015071
4.60297 14.84417 11.39232 -0.006949 -0.073554 0.041647
6.68799 4.45883 10.28769 0.015519 -0.005307 -0.029121
4.56661 4.48186 11.52215 -0.043924 -0.002889 -0.012510
6.70994 14.49841 10.17829 -0.057649 0.136799 -0.030290
8.10645 4.45854 10.28955 -0.042714 -0.017401 0.023460
6.01156 14.61167 11.42538 -0.026797 -0.056570 0.068840
12.35085 9.52062 5.80726 -0.081213 -0.072893 -0.003097
10.24231 9.71605 15.91581 -0.124912 -0.001024 -0.050455
8.82171 9.73574 15.88849 0.035696 -0.005908 0.015952
10.93244 9.52283 5.80472 0.012598 0.148957 0.005490
8.80581 10.75618 5.93072 0.076162 0.076292 0.007600
10.94361 8.48258 15.79336 0.128423 -0.083597 -0.008743
12.37738 10.92194 15.73023 0.012007 0.121146 -0.008514
10.22491 8.29812 5.93937 -0.003844 0.039234 -0.025868
12.36572 8.47556 15.79295 0.002292 -0.035372 0.009476
10.22708 10.75355 5.95529 -0.058679 -0.108531 -0.026083
8.80625 8.30204 5.93345 -0.029978 -0.073959 0.025661
10.95957 10.92969 15.74390 0.007300 0.031853 -0.069635
12.35470 11.90753 6.38644 -0.026851 0.027248 -0.016754
10.23591 7.32213 15.37094 -0.011026 -0.023344 0.006700
8.84477 12.13557 15.36436 0.016745 0.008555 -0.055778
10.93089 7.13806 6.36355 -0.008834 -0.127109 0.037533
8.81488 7.33448 15.35651 0.129857 -0.054611 -0.028153
10.93359 11.91398 6.37918 0.011682 0.071697 -0.011780
12.34878 7.13212 6.36226 0.003101 -0.026920 0.000608
10.25797 12.08433 15.29921 -0.135077 -0.015670 0.033266
8.80688 13.00164 6.92712 -0.014327 0.040029 -0.038631
10.94179 6.28001 14.70113 0.074322 -0.012516 -0.015487
12.37304 13.08870 14.60514 -0.093175 0.025525 -0.046651
10.22463 6.11541 7.05932 0.005618 0.022153 -0.030504
12.36269 6.27380 14.70262 -0.058049 0.020532 0.007733
10.22324 12.98737 6.98866 0.051595 0.011674 -0.065030
8.80572 6.11891 7.05893 0.044616 0.009387 -0.023007
10.97172 13.08285 14.59054 0.050472 0.068342 0.056576
12.33980 13.90390 7.81820 0.041903 0.034964 0.024751
10.23794 5.43231 13.79709 -0.148429 0.020115 0.016789
8.84012 14.07249 13.76678 0.077779 0.077099 0.112420
10.93237 5.29488 7.98391 0.012536 0.005802 -0.018379
8.81703 5.43410 13.79479 0.120318 -0.000898 -0.002506
10.92222 13.92157 7.80584 0.068740 -0.065419 -0.067516
12.35144 5.29165 7.98406 0.025697 0.020121 -0.044050
10.25407 13.98423 13.70599 0.105974 0.011243 0.009608
8.75747 14.62094 8.85917 -0.029323 -0.005408 -0.025855
10.94058 4.82384 12.71952 0.046510 0.009856 0.037073
12.35924 14.59521 12.62746 -0.067364 -0.015875 0.027528
10.22784 4.73167 9.08407 0.000678 -0.022901 0.055147
12.35937 4.82530 12.71894 0.031245 -0.043368 -0.067262
10.22611 14.75767 8.79755 -0.092489 -0.040855 0.072932
8.80935 4.73393 9.08490 0.031158 0.008803 -0.045868
10.92386 14.62553 12.57475 -0.050514 -0.208791 -0.012772
12.34019 14.96067 10.11965 -0.092250 -0.145624 -0.031746
10.23433 4.49082 11.52875 -0.070300 -0.022336 -0.114205
8.76203 14.99820 11.36633 0.070887 -0.163090 -0.056593
10.93703 4.45715 10.28959 -0.004931 -0.004605 0.047438
8.81479 4.48875 11.52562 0.068893 0.007730 0.075589
10.91731 14.99185 10.08225 -0.007233 -0.016216 0.006849
12.35512 4.45634 10.29010 0.020396 -0.001793 -0.041379
10.21979 14.99644 11.36247 -0.087766 -0.085013 -0.024402
16.59277 9.52188 5.78928 -0.002631 -0.062503 0.000043
14.49743 9.70987 15.88816 0.101321 -0.053786 -0.020503
13.08137 9.70292 15.90427 -0.022608 -0.097639 0.023718
15.17805 9.51887 5.79984 -0.046142 0.162338 0.025002
13.05678 10.74221 5.96992 0.061220 0.094750 0.002901
15.20424 8.48027 15.77031 -0.039980 0.029299 -0.001961
16.62074 10.94057 15.67204 0.188694 -0.003811 -0.004827
14.47276 8.29281 5.93409 -0.022690 -0.089189 0.011297
16.62304 8.48705 15.75176 0.096135 0.000093 0.001996
14.47338 10.74733 5.97224 -0.048570 -0.079293 -0.004211
13.05455 8.29100 5.93811 0.032916 0.073250 -0.017331
15.20496 10.93470 15.68735 -0.092527 -0.036615 -0.001935
16.59258 11.90989 6.39098 -0.000658 -0.024547 0.030315
14.49259 7.31054 15.37437 0.009295 -0.012216 -0.019042
13.08523 12.06916 15.27321 0.030893 0.038549 0.002286
15.18016 7.13131 6.35635 0.030846 -0.018888 -0.003696
13.07106 7.30825 15.38074 0.033128 0.001104 -0.012240
15.17626 11.90702 6.40784 -0.000926 -0.014400 -0.024673
16.59881 7.13261 6.35111 -0.006664 -0.066568 0.046645
14.50277 12.07870 15.24221 0.006836 0.092890 0.012586
13.06135 12.96417 7.01863 -0.045629 0.006106 0.016930
15.19798 6.27296 14.69595 -0.119090 0.071819 0.067133
16.61695 13.11315 14.52280 0.026877 0.062108 -0.018162
14.47608 6.10908 7.05487 -0.023003 0.000004 -0.017304
16.61455 6.27436 14.69183 0.147320 -0.025756 -0.014832
14.47594 12.96181 7.05496 -0.021046 0.095117 0.043289
13.05685 6.10901 7.05597 0.012072 -0.017941 -0.000673
15.20602 13.10850 14.53503 -0.080434 -0.030824 0.078356
16.59954 13.86504 7.91417 0.011917 0.018833 0.007937
14.48570 5.43094 13.79595 0.077402 -0.112692 -0.104948
13.07036 14.00484 13.73189 0.040721 0.022419 0.032647
15.18471 5.29205 7.98199 -0.025878 0.037347 -0.075533
13.06769 5.42967 13.79553 -0.047007 0.040324 0.088902
15.18289 13.88339 7.90281 -0.037781 -0.030044 0.014667
16.60321 5.29548 7.98129 0.024082 0.030549 -0.075355
14.50342 13.97607 13.66022 -0.026551 0.054590 -0.050711
13.04014 14.62850 8.87073 -0.036516 0.016516 -0.014087
15.19015 4.82095 12.71602 -0.038257 -0.001333 0.005213
16.60908 14.62885 12.56851 0.004054 0.051971 0.006777
14.47898 4.72812 9.08123 0.023815 -0.022977 0.015339
16.60908 4.81693 12.71584 0.062248 -0.019981 -0.042597
14.47746 14.62885 8.89672 0.020512 -0.008816 0.019979
13.06123 4.72800 9.08277 -0.074953 -0.016089 0.027078
15.19680 14.61641 12.58347 -0.037773 0.023967 0.017647
16.60593 15.04743 10.11490 -0.023131 -0.028930 -0.030811
14.48133 4.48799 11.52391 0.097701 0.017091 -0.012647
13.05206 14.99620 11.41209 0.000207 0.051607 -0.015766
15.18782 4.45325 10.28477 -0.044779 -0.009768 0.135288
13.06328 4.49047 11.52519 -0.020996 0.004603 0.054114
15.15689 15.17089 10.09249 0.045188 -0.004979 0.043298
16.60595 4.45427 10.28409 0.025275 -0.008508 0.092038
14.48085 15.06742 11.41198 0.093798 0.062883 -0.027555
7.47702 17.90345 9.11849 0.212449 -0.116035 0.099286
9.70292 18.27377 9.57287 0.041385 0.067099 0.048205
8.29738 17.22565 11.27923 0.083818 -0.129775 -0.147655
4.13092 15.86753 15.14067 0.210833 -0.007864 0.175551
8.24803 16.85678 13.58672 0.058601 0.029670 0.017901
6.21134 18.05708 13.03948 0.033871 0.069135 0.105511
3.39960 16.98737 9.81788 -0.011130 -0.001542 0.009398
5.13424 18.61968 9.14857 0.077055 -0.042170 0.000748
4.42519 18.85202 11.40604 -0.008444 0.082173 -0.054342
5.62118 16.78005 10.90817 -0.036022 0.011580 0.062107
4.04365 16.87915 13.07793 -0.040778 0.053255 -0.092207
10.62497 16.78819 12.34195 0.074934 -0.042472 0.114643
11.86637 17.00822 9.96740 0.022966 0.068366 0.088178
2.13287 17.13320 11.83199 0.007616 0.044143 -0.100569
8.17509 16.16480 7.46319 0.000608 0.100724 0.012078
5.72702 16.32386 8.18788 -0.094483 0.006172 -0.021792
10.42053 16.68239 7.85872 -0.008778 -0.007224 -0.010019
12.88525 16.37127 7.75710 -0.135786 -0.008242 -0.076451
6.43216 16.13630 15.02481 -0.014677 -0.023357 -0.197048
13.22129 16.99433 11.97013 0.194721 -0.012530 -0.032630
9.85217 15.66103 14.87517 0.064896 0.049275 0.247751
12.34821 16.06479 14.15445 0.350103 -0.024262 0.100010
7.87208 14.86845 16.24021 0.171246 -0.034919 -0.091364
14.32373 17.20681 9.71260 -0.095295 -0.054525 -0.039593
-----------------------------------------------------------------------------------
total drift: 0.077648 0.083809 0.061936
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2067.0011187795 eV
energy without entropy= -2067.0087755004 energy(sigma->0) = -2067.00367102
d Force = 0.1134174E-01[ 0.159E-02, 0.211E-01] d Energy = 0.1162599E-01-0.284E-03
d Force = 0.1058845E+02[ 0.108E+02, 0.103E+02] d Ewald = 0.1058892E+02-0.469E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) :-0.1850309E-01 (-0.1202833E+01)
number of electron 1023.9999557 magnetization
augmentation part 87.8085880 magnetization
free energy = -0.206701962806E+04 energy without entropy= -0.206702286760E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.4009629E-01 (-0.2094724E-01)
number of electron 1023.9999556 magnetization
augmentation part 87.8160635 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1971
0.1971
free energy = -0.206705972435E+04 energy without entropy= -0.206706701330E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.2492870E-01 (-0.7409952E-02)
number of electron 1023.9999557 magnetization
augmentation part 87.8154320 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3746
0.6026 0.1466
free energy = -0.206703479565E+04 energy without entropy= -0.206703672259E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.1632547E-02 (-0.2488767E-02)
number of electron 1023.9999557 magnetization
augmentation part 87.8092826 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5372
1.2913 0.1939 0.1264
free energy = -0.206703642820E+04 energy without entropy= -0.206704409921E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) : 0.2045925E-02 (-0.2352453E-02)
number of electron 1023.9999556 magnetization
augmentation part 87.8089019 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5510
1.6108 0.3111 0.1655 0.1165
free energy = -0.206703438227E+04 energy without entropy= -0.206703847782E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.2285925E-02 (-0.1535640E-02)
number of electron 1023.9999556 magnetization
augmentation part 87.8086217 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6749
2.1067 0.7973 0.2121 0.1475 0.1111
free energy = -0.206703209635E+04 energy without entropy= -0.206703646737E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.1651185E-02 (-0.1257514E-02)
number of electron 1023.9999557 magnetization
augmentation part 87.8144059 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6517
2.3375 0.9319 0.2276 0.1663 0.1369 0.1101
free energy = -0.206703374753E+04 energy without entropy= -0.206703769487E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) : 0.2317071E-02 (-0.7800640E-03)
number of electron 1023.9999556 magnetization
augmentation part 87.8158745 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5967
2.3717 0.9521 0.2559 0.2157 0.1491 0.1086 0.1236
free energy = -0.206703143046E+04 energy without entropy= -0.206703593158E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) : 0.4766766E-03 (-0.1217590E-03)
number of electron 1023.9999557 magnetization
augmentation part 87.8134125 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6046
2.3803 0.8234 0.8234 0.2424 0.1923 0.1481 0.1085 0.1182
free energy = -0.206703095379E+04 energy without entropy= -0.206703526148E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.1051191E-04 (-0.2129499E-04)
number of electron 1023.9999557 magnetization
augmentation part 87.8095095 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6445
2.4167 1.1853 1.1853 0.2441 0.2199 0.1765 0.1470 0.1083 0.1177
free energy = -0.206703096430E+04 energy without entropy= -0.206703521690E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) : 0.4524962E-04 (-0.1476775E-04)
number of electron 1023.9999557 magnetization
augmentation part 87.8071015 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6332
2.4436 1.2657 1.2657 0.3615 0.2573 0.2003 0.1660 0.1461 0.1082 0.1176
free energy = -0.206703091905E+04 energy without entropy= -0.206703541121E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.8498027E-06 (-0.6993639E-05)
number of electron 1023.9999557 magnetization
augmentation part 87.8071015 magnetization
free energy = -0.206703091820E+04 energy without entropy= -0.206703505416E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
1 -57.8279 2 -57.7952 3 -57.7865 4 -57.8104 5 -57.8179
6 -57.7853 7 -57.8355 8 -57.8321 9 -57.8103 10 -57.8358
11 -57.8271 12 -57.7821 13 -57.8324 14 -57.8047 15 -57.7778
16 -57.8288 17 -57.8003 18 -57.8090 19 -57.8366 20 -57.7953
21 -57.8204 22 -57.8203 23 -57.9435 24 -57.8147 25 -57.8168
26 -57.8077 27 -57.8094 28 -57.8395 29 -57.9128 30 -57.8056
31 -57.8547 32 -57.8246 33 -57.8004 34 -57.8235 35 -57.8258
36 -57.8202 37 -57.9307 38 -57.8223 39 -58.3244 40 -57.8290
41 -57.8244 42 -57.9379 43 -57.8244 44 -58.2587 45 -58.5094
46 -57.8233 47 -58.0611 48 -57.8026 49 -57.8271 50 -58.1987
51 -57.8120 52 -58.1807 53 -57.8307 54 -57.8340 55 -57.8462
56 -57.8068 57 -57.8393 58 -57.8007 59 -57.9408 60 -57.8319
61 -57.8308 62 -57.8521 63 -57.8338 64 -57.9155 65 -57.9221
66 -57.8242 67 -57.8425 68 -57.8232 69 -57.8219 70 -57.8916
71 -57.8292 72 -57.9371 73 -57.8104 74 -57.8241 75 -58.2971
76 -57.8181 77 -57.8260 78 -57.9333 79 -57.8039 80 -58.3084
81 -58.2223 82 -57.8158 83 -58.1184 84 -57.8292 85 -57.7993
86 -58.2394 87 -57.8299 88 -58.2384 89 -58.2416 90 -57.8305
91 -58.3258 92 -57.8294 93 -57.8328 94 -58.3449 95 -57.8229
96 -58.0635 97 -58.1098 98 -57.8271 99 -58.6069 100 -57.8090
101 -57.8274 102 -58.2616 103 -57.8206 104 -58.3132 105 -57.8094
106 -57.8833 107 -57.8635 108 -57.8094 109 -57.8456 110 -57.8440
111 -57.8742 112 -57.8401 113 -57.8470 114 -57.8486 115 -57.8371
116 -57.9007 117 -57.8761 118 -57.8590 119 -57.9507 120 -57.8273
121 -57.8472 122 -57.8841 123 -57.8324 124 -57.9245 125 -57.8877
126 -57.8392 127 -57.9529 128 -57.8211 129 -57.8415 130 -57.8650
131 -57.8089 132 -58.0165 133 -58.2192 134 -57.8233 135 -58.5964
136 -57.8355 137 -57.8146 138 -58.1311 139 -57.8345 140 -58.4390
141 -58.3020 142 -57.8322 143 -58.4766 144 -57.8326 145 -57.8356
146 -58.3733 147 -57.8276 148 -58.6657 149 -58.5253 150 -57.8291
151 -58.3659 152 -57.8136 153 -57.8314 154 -58.5404 155 -57.8194
156 -58.4362 157 -57.8115 158 -57.8189 159 -57.8350 160 -57.8072
161 -57.8279 162 -57.8051 163 -57.7781 164 -57.8341 165 -57.7811
166 -57.8499 167 -57.8337 168 -57.8087 169 -57.8431 170 -57.8409
171 -57.8338 172 -57.8250 173 -57.8444 174 -57.8526 175 -57.8341
176 -57.7795 177 -57.8831 178 -57.8229 179 -57.8002 180 -57.8172
181 -57.8154 182 -57.8789 183 -57.8140 184 -57.8172 185 -57.9155
186 -57.8201 187 -58.2278 188 -57.8321 189 -57.8168 190 -57.9357
191 -57.8302 192 -57.9580 193 -58.3169 194 -57.8218 195 -57.9052
196 -57.8322 197 -57.8284 198 -58.3774 199 -57.8275 200 -58.0445
201 -57.9536 202 -57.8289 203 -58.4001 204 -57.8098 205 -57.8283
206 -58.2000 207 -57.8151 208 -58.3856 209 -70.7286 210 -70.4840
211 -70.7159 212 -70.3164 213 -70.8813 214 -70.3760 215 -70.5897
216 -70.6506 217 -70.4463 218 -71.1206 219 -71.1272 220 -70.4317
221 -70.9481 222 -70.2823 223 -70.4952 224 -70.3539 225 -70.7446
226 -70.2001 227 -70.9429 228 -70.4885 229 -70.5517 230 -70.0696
231 -70.3596 232 -70.0662
E-fermi : -2.2681 XC(G=0): -2.7038 alpha+bet : -2.4308
Fermi energy: -2.2680856107
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1994 2.00000
2 -21.9418 2.00000
3 -21.9320 2.00000
4 -21.8446 2.00000
5 -21.6997 2.00000
6 -21.6351 2.00000
7 -21.6111 2.00000
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22 -20.6468 2.00000
23 -20.6243 2.00000
24 -20.4524 2.00000
25 -20.4517 2.00000
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30 -20.1500 2.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
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-----------------------------------------------------------------------------------------------
-.870E+00 -.125E+03 -.130E+02 -.159E-11 0.257E-10 0.102E-11 0.123E+01 0.125E+03 0.131E+02 -.284E+00 0.277E+00 -.169E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84178 9.52090 5.73961 0.008108 -0.014844 0.023783
1.74821 9.73380 15.84165 0.006062 -0.058931 0.040925
0.33076 9.72113 15.84884 -0.043345 -0.019408 0.027347
2.42093 9.52097 5.74994 0.006129 0.012719 0.008008
0.29366 10.75166 5.94501 -0.006938 -0.012267 0.007339
2.45362 8.50432 15.73318 0.001103 -0.019154 -0.026574
3.86945 10.98051 15.70389 -0.036010 -0.004008 -0.012489
1.71974 8.29183 5.90681 0.023564 0.006310 0.003270
3.87195 8.51608 15.72899 -0.051872 -0.016641 -0.046714
1.71043 10.74740 5.91280 0.003984 -0.019596 0.017813
0.30169 8.29261 5.91729 -0.022859 0.005660 0.010828
2.44993 10.96351 15.68490 -0.017353 0.014590 0.000178
3.83033 11.90682 6.30774 -0.008184 -0.010265 -0.007315
1.74701 7.32719 15.34193 0.020269 0.034913 0.013179
0.32260 12.09390 15.22268 -0.011204 -0.017165 -0.018898
2.42943 7.13532 6.34268 0.011563 0.020077 -0.010863
0.32806 7.31741 15.35100 -0.034228 0.053712 0.029866
2.41206 11.90848 6.33264 -0.008655 -0.010251 0.037329
3.84888 7.13816 6.34226 0.012593 -0.005925 0.000899
1.73868 12.11543 15.24586 0.009345 -0.025145 -0.067464
0.29415 12.95816 7.05428 0.001623 -0.019112 0.014830
2.44871 6.28289 14.67881 -0.008303 0.011091 0.019167
3.85277 13.22008 14.68388 -0.024129 0.094703 0.099333
1.72677 6.11773 7.04882 -0.025740 -0.022765 0.004584
3.86675 6.29069 14.67503 0.010569 0.012894 0.012253
1.71052 12.93853 7.02907 -0.012094 -0.002793 0.009850
0.30837 6.11295 7.05056 -0.029503 0.021683 -0.029178
2.43993 13.17019 14.59759 -0.029558 -0.023664 -0.035586
3.83009 13.78665 7.87164 -0.028668 -0.000600 -0.031658
1.73805 5.42088 13.79186 0.030612 0.021276 0.001491
0.31961 13.97961 13.63019 -0.015051 -0.012712 -0.002772
2.43464 5.30420 7.97956 -0.008254 -0.012347 0.002869
0.31921 5.42119 13.79367 0.001218 -0.019719 -0.031322
2.42078 13.79328 7.90802 -0.021555 0.063295 -0.051806
3.85292 5.30740 7.97976 0.005438 -0.031801 0.038699
1.73174 14.01487 13.67158 0.020305 -0.086215 -0.055120
0.30539 14.56200 8.95263 -0.007061 0.005858 -0.019287
2.44192 4.80956 12.71594 -0.007272 -0.000666 -0.048764
3.87965 14.75791 12.66650 -0.032828 -0.071283 0.010960
1.72977 4.73671 9.07940 0.043350 -0.011439 0.018086
3.86138 4.81009 12.71444 0.004545 0.033620 0.040209
1.72099 14.48686 8.95040 -0.018427 0.016340 -0.058758
0.31119 4.73246 9.07968 0.019740 -0.012259 0.013117
2.43388 14.67120 12.61923 0.016170 0.012771 0.005223
3.86760 14.86477 10.11989 -0.036905 -0.035508 0.010534
1.73400 4.48223 11.52153 -0.019208 0.002017 0.026777
0.30229 15.03094 11.37269 -0.031767 0.052812 0.020450
2.43863 4.45674 10.28376 -0.008931 -0.009868 0.047202
0.31432 4.48455 11.52146 -0.011136 0.000868 0.030484
2.44279 14.91854 10.10620 -0.047703 -0.047689 -0.003101
3.85712 4.45769 10.28501 -0.012971 -0.008931 -0.000686
1.74295 15.04871 11.39323 -0.002791 0.085769 0.028021
8.09934 9.52881 5.78387 0.010243 0.028572 -0.009709
5.99458 9.75957 15.85084 -0.011011 -0.011298 0.017443
4.57510 9.75246 15.84794 -0.031295 -0.004627 0.009907
6.67804 9.52513 5.76238 0.004431 0.037489 -0.021631
4.54461 10.75061 5.87628 0.029694 -0.003140 -0.000578
6.69450 8.52201 15.72730 0.042295 -0.038221 -0.017253
8.12463 10.97633 15.74258 -0.015013 0.022585 0.004872
5.97313 8.29812 5.91125 0.016584 0.009610 -0.013979
8.11248 8.50851 15.74774 -0.035602 0.053065 -0.005803
5.96771 10.75529 5.87970 0.025569 0.012091 -0.006211
4.55291 8.29430 5.89911 -0.030857 0.012549 0.004640
6.69551 10.99519 15.74335 0.007997 0.017581 -0.009023
8.10061 11.93873 6.30722 0.000563 -0.077494 -0.081505
5.99084 7.34891 15.32868 -0.017323 0.029403 -0.001183
4.56921 12.17185 15.34299 -0.009903 0.010323 -0.058043
6.68051 7.14170 6.35422 0.020656 -0.023522 0.009447
4.57262 7.34310 15.32939 0.012378 0.014951 -0.021872
6.67084 11.93017 6.27605 0.000749 0.030134 0.017097
8.09937 7.14103 6.36061 -0.008251 0.007079 -0.001806
5.99303 12.19558 15.40846 -0.020487 -0.080017 -0.074710
4.53251 12.94291 6.97132 -0.005993 0.009686 0.017557
6.69420 6.29581 14.67759 0.017018 -0.000224 -0.007530
8.14511 13.29230 14.80524 0.022217 -0.002401 0.058832
5.97544 6.12201 7.05357 0.000419 0.013122 -0.007356
8.11160 6.29249 14.68516 -0.029563 -0.032916 -0.031480
5.95482 12.97135 6.92181 -0.040123 -0.039479 -0.010433
4.55653 6.12246 7.04956 0.028089 -0.008450 0.002076
6.71055 13.32132 14.86940 -0.023718 0.001952 -0.009990
8.09018 13.94152 7.74183 -0.011791 -0.043947 0.029269
5.98793 5.43220 13.78893 -0.038031 0.010455 -0.005720
4.54928 14.24025 13.90645 -0.047373 0.010723 0.053497
6.68313 5.30489 7.98362 -0.008122 0.003878 -0.015632
4.56958 5.42777 13.78662 0.032094 0.026591 0.020929
6.66286 13.85996 7.77611 -0.039890 0.012079 -0.017383
8.10115 5.30141 7.98558 0.013255 0.000483 -0.017365
6.03116 14.24998 13.92803 -0.089232 -0.036126 -0.023454
4.55537 14.47281 8.89829 -0.065398 -0.024573 0.015211
6.69241 4.81743 12.71651 0.015254 0.006951 0.008011
8.10084 14.67453 12.65629 -0.010158 0.026461 -0.016363
5.97930 4.73993 9.08324 -0.016691 -0.019630 0.022878
8.11135 4.82135 12.71824 -0.021898 0.001745 0.008836
5.98599 14.36575 8.94529 -0.051134 0.090435 -0.032212
4.56027 4.74120 9.08101 0.029946 -0.012371 -0.001953
6.70443 14.45757 12.65777 -0.042586 0.035532 -0.020864
8.09452 14.64500 10.14031 -0.030216 0.090495 -0.085572
5.98441 4.48435 11.52457 -0.001864 -0.002893 0.002274
4.60242 14.84941 11.39274 -0.030875 -0.093680 0.027105
6.68786 4.45874 10.28805 0.011009 -0.008192 -0.014486
4.56647 4.48141 11.52203 -0.048538 0.006424 0.019159
6.70799 14.49619 10.17858 -0.043261 0.156225 -0.016827
8.10627 4.45846 10.29013 -0.016733 -0.009494 0.003346
6.01044 14.61472 11.42604 -0.040596 -0.060676 0.034713
12.35066 9.51986 5.80762 -0.038470 0.001836 -0.000406
10.24168 9.71545 15.91447 -0.037065 -0.004887 -0.055743
8.82252 9.73580 15.88833 -0.034181 0.003257 0.009732
10.93239 9.52317 5.80508 0.008269 0.086990 0.006895
8.80639 10.75659 5.93147 0.045500 0.023266 -0.016980
10.94448 8.48140 15.79287 0.063642 -0.054038 -0.010435
12.37771 10.92169 15.72867 0.018586 0.084825 -0.009953
10.22476 8.29775 5.93935 0.004218 0.023800 -0.014131
12.36601 8.47441 15.79226 0.009226 -0.047530 0.006079
10.22676 10.75242 5.95570 -0.007346 -0.030531 -0.012509
8.80603 8.30174 5.93429 -0.027257 -0.027537 0.013791
10.95963 10.92948 15.74079 -0.020887 0.015608 -0.057878
12.35458 11.90807 6.38583 0.001582 0.027869 -0.008036
10.23562 7.32139 15.37039 0.031025 -0.019796 0.009928
8.84406 12.13505 15.36097 -0.008984 0.000191 -0.022202
10.93096 7.13676 6.36407 0.000330 -0.058162 0.002979
8.81559 7.33384 15.35557 0.033931 -0.004385 -0.016575
10.93408 11.91436 6.37829 -0.020030 0.032297 -0.036753
12.34908 7.13163 6.36217 -0.005480 -0.021201 -0.001762
10.25652 12.08359 15.29635 -0.068296 -0.002063 0.035069
8.80704 13.00279 6.92415 -0.022720 0.006938 -0.052994
10.94203 6.27942 14.70058 0.017334 -0.014577 -0.009584
12.37221 13.09019 14.60609 -0.042622 0.005637 -0.017303
10.22482 6.11558 7.05967 -0.009136 -0.007269 -0.010977
12.36188 6.27264 14.70263 -0.013814 0.027241 0.013688
10.22385 12.98849 6.98537 0.025386 0.013679 -0.066114
8.80600 6.11909 7.05912 0.019583 0.007282 -0.019408
10.97196 13.08484 14.59150 -0.000194 0.049495 0.048847
12.34017 13.90474 7.81811 0.029314 0.022109 -0.013150
10.23643 5.43233 13.79673 -0.052079 0.011703 0.008434
8.83935 14.07284 13.76682 0.059397 0.085110 0.105062
10.93252 5.29501 7.98454 0.005597 0.005734 -0.019959
8.81739 5.43393 13.79390 0.021796 0.001668 0.002975
10.92271 13.92258 7.80205 0.030430 -0.047498 -0.023075
12.35134 5.29201 7.98410 0.020768 0.005284 -0.026223
10.25362 13.98639 13.70685 0.081496 0.009192 0.040700
8.75620 14.61609 8.85884 -0.023630 0.028382 -0.032265
10.94064 4.82398 12.71978 0.007137 -0.006508 -0.011380
12.35746 14.60026 12.63038 -0.041784 -0.029710 0.032782
10.22790 4.73179 9.08514 0.007410 -0.009712 0.013287
12.35949 4.82491 12.71843 0.015071 -0.025972 -0.024317
10.22472 14.75445 8.79661 -0.079539 -0.031576 0.045222
8.80969 4.73421 9.08493 -0.005559 -0.002136 -0.008588
10.92021 14.62674 12.57395 0.001403 -0.236612 -0.025651
12.33813 14.95319 10.12098 -0.059250 -0.074774 -0.030104
10.23320 4.49083 11.52785 0.011103 -0.008486 -0.024919
8.75997 14.99563 11.36378 0.064701 -0.201608 -0.032626
10.93695 4.45749 10.29000 -0.012216 -0.009917 0.032316
8.81520 4.48908 11.52658 0.000037 -0.006458 0.004049
10.91653 14.98781 10.08067 -0.056403 -0.036256 0.010400
12.35505 4.45665 10.28974 0.003866 -0.008508 0.009974
10.21629 14.98679 11.35834 -0.042611 -0.042175 0.002353
16.59324 9.52210 5.79039 -0.027962 -0.020748 0.000910
14.49834 9.70773 15.88685 0.034666 -0.031991 -0.017859
13.08153 9.70110 15.90295 -0.011625 -0.037460 0.020813
15.17804 9.51982 5.80072 -0.035612 0.063796 0.026939
13.05758 10.74279 5.97072 -0.007544 0.032955 -0.007989
15.20390 8.47867 15.76998 0.038012 0.008989 -0.003396
16.62300 10.93915 15.67316 0.040160 0.004824 -0.018609
14.47279 8.29137 5.93387 0.008452 0.005818 -0.002230
16.62422 8.48574 15.75183 0.002057 0.003030 0.011189
14.47338 10.74676 5.97395 -0.034359 -0.035589 -0.001574
13.05517 8.29094 5.93777 -0.001425 0.037265 -0.008020
15.20485 10.93224 15.68576 -0.016475 0.014677 -0.000466
16.59197 11.90941 6.39390 0.006594 -0.012113 0.026540
14.49301 7.30872 15.37438 -0.016239 -0.007391 -0.014735
13.08578 12.06913 15.27302 -0.002656 0.056136 -0.019213
15.18055 7.13082 6.35611 0.013309 -0.018039 -0.007739
13.07122 7.30688 15.38043 0.028588 0.000963 -0.007951
15.17613 11.90665 6.40980 -0.015388 0.004062 -0.014488
16.59870 7.13241 6.35108 0.005806 -0.027448 0.024097
14.50342 12.07790 15.24146 -0.010298 0.041644 0.044213
13.06097 12.96471 7.01866 -0.017762 0.008515 0.009096
15.19796 6.27121 14.69676 -0.055238 0.035743 0.029505
16.61714 13.11118 14.52177 -0.001889 0.059358 -0.009726
14.47609 6.10937 7.05444 -0.022464 -0.023727 -0.001552
16.61613 6.27240 14.69185 0.042210 0.004786 0.009337
14.47567 12.96272 7.05634 -0.029857 0.048218 0.025435
13.05691 6.10887 7.05601 0.016354 -0.009401 -0.008557
15.20602 13.10769 14.53616 -0.056463 0.008376 0.043805
16.59929 13.86599 7.91563 -0.014901 -0.004765 -0.013890
14.48629 5.42884 13.79500 0.027183 -0.052047 -0.021001
13.06979 14.00944 13.73518 0.010981 0.034836 0.024378
15.18468 5.29242 7.98153 -0.020920 0.017420 -0.042823
13.06740 5.42896 13.79620 -0.020728 0.006379 0.040285
15.18207 13.88306 7.90482 -0.012346 -0.007028 0.028268
16.60352 5.29577 7.98060 0.009186 0.014594 -0.047218
14.50373 13.97776 13.66262 -0.038608 0.024173 -0.027652
13.03906 14.62662 8.87262 -0.017712 0.005822 -0.002246
15.18993 4.82089 12.71579 0.005245 -0.024566 -0.020454
16.60927 14.62706 12.56830 -0.011597 0.062650 0.000956
14.47890 4.72804 9.08176 0.005997 -0.010906 -0.003090
16.60946 4.81631 12.71559 0.016395 -0.017233 -0.021556
14.47695 14.62818 8.89922 0.017107 0.014875 0.026368
13.06029 4.72810 9.08354 -0.015140 -0.003008 -0.019598
15.19625 14.61593 12.58603 -0.000767 0.025792 -0.012028
16.60459 15.04942 10.11486 0.000512 -0.015761 -0.003397
14.48178 4.48841 11.52338 0.038974 0.012617 0.033983
13.05163 14.98979 11.41176 -0.022313 0.043092 -0.000777
15.18709 4.45332 10.28578 0.010972 -0.004200 0.062033
13.06321 4.49068 11.52515 -0.000892 -0.001202 0.029821
15.15597 15.17440 10.09463 0.025559 -0.042492 -0.007988
16.60598 4.45426 10.28447 0.002212 -0.006310 0.072777
14.48047 15.06519 11.41404 0.058202 0.098937 -0.030437
7.47529 17.91123 9.11982 0.265430 -0.141641 0.123584
9.70560 18.27904 9.57447 0.029394 0.050026 0.028311
8.30163 17.22176 11.27761 0.092355 -0.149716 -0.145852
4.13404 15.87381 15.14226 0.195573 0.016643 0.111774
8.24959 16.85812 13.58413 0.079434 0.040577 0.013411
6.20672 18.06038 13.03903 0.083895 0.054535 0.128442
3.40532 16.99198 9.81343 -0.038995 -0.003899 0.034888
5.13436 18.62442 9.14744 0.091397 -0.034355 0.004548
4.43457 18.85479 11.41270 -0.030946 0.087872 -0.073037
5.62616 16.78330 10.90757 -0.044891 0.006155 0.046781
4.03977 16.87968 13.07109 -0.060633 0.061261 -0.029105
10.63228 16.77100 12.34789 0.058801 0.022280 0.114753
11.86241 17.00910 9.97529 0.049638 0.000798 0.096301
2.12922 17.13814 11.82027 0.048167 0.030579 -0.107276
8.17277 16.16802 7.46626 0.004356 0.084945 0.018435
5.72622 16.32401 8.18955 -0.090231 0.021246 -0.023434
10.41632 16.68202 7.86022 -0.028024 0.000402 0.016069
12.87194 16.36419 7.75522 -0.126763 -0.000623 -0.066172
6.43298 16.14031 15.02139 -0.033195 -0.022904 -0.183690
13.23989 16.98419 11.96639 0.138455 -0.019659 -0.036703
9.85880 15.66291 14.87670 0.080599 0.047390 0.211823
12.36567 16.06727 14.16449 0.314317 -0.035976 0.073417
7.87309 14.87291 16.23593 0.187597 -0.033597 -0.086709
14.31813 17.20639 9.69287 -0.082592 -0.054070 -0.031330
-----------------------------------------------------------------------------------
total drift: 0.077451 0.081837 0.063343
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2067.0309181982 eV
energy without entropy= -2067.0350541633 energy(sigma->0) = -2067.03229685
d Force = 0.2956944E-01[ 0.216E-01, 0.375E-01] d Energy = 0.2979942E-01-0.230E-03
d Force = 0.1968608E+02[ 0.199E+02, 0.194E+02] d Ewald = 0.1968645E+02-0.376E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.029799 1 .order -0.029569 -0.037544 -0.021595
(g-gl).g = 0.111E+00 g.g = 0.119E+00 gl.gl = 0.986E-01
g(Force) = 0.119E+00 g(Stress)= 0.000E+00 ortho = 0.424E-02
gamma = 1.12305
trial = 0.30341
opt step = 0.64999 (harmonic = 0.71422) maximal distance =0.03983427
next E = -2067.043594 (d E = -0.04248)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 47( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) : 0.1024329E-02 (-0.1569818E+01)
number of electron 1023.9999564 magnetization
augmentation part 87.8112485 magnetization
free energy = -0.206702989472E+04 energy without entropy= -0.206702957464E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 47( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.5119106E-01 (-0.2719497E-01)
number of electron 1023.9999564 magnetization
augmentation part 87.8201863 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1999
0.1999
free energy = -0.206708108578E+04 energy without entropy= -0.206708435898E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 47( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.3114596E-01 (-0.9494377E-02)
number of electron 1023.9999564 magnetization
augmentation part 87.8212506 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3717
0.5978 0.1456
free energy = -0.206704993982E+04 energy without entropy= -0.206704861353E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 47( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.2142731E-02 (-0.3387803E-02)
number of electron 1023.9999564 magnetization
augmentation part 87.8120483 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5364
1.2920 0.1930 0.1242
free energy = -0.206705208255E+04 energy without entropy= -0.206705613771E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 47( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) : 0.2860743E-02 (-0.3222392E-02)
number of electron 1023.9999564 magnetization
augmentation part 87.8098521 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5516
1.6166 0.3092 0.1659 0.1148
free energy = -0.206704922181E+04 energy without entropy= -0.206705002641E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 47( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.3041901E-02 (-0.2037501E-02)
number of electron 1023.9999564 magnetization
augmentation part 87.8114404 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6721
2.1004 0.7908 0.2117 0.1477 0.1102
free energy = -0.206704617991E+04 energy without entropy= -0.206704705451E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 47( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.2321230E-02 (-0.1708860E-02)
number of electron 1023.9999565 magnetization
augmentation part 87.8194626 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6508
2.3359 0.9315 0.2277 0.1649 0.1093 0.1356
free energy = -0.206704850114E+04 energy without entropy= -0.206704885409E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 47( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) : 0.3220644E-02 (-0.1041847E-02)
number of electron 1023.9999564 magnetization
augmentation part 87.8213095 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5973
2.3702 0.9520 0.2595 0.2174 0.1506 0.1081 0.1233
free energy = -0.206704528049E+04 energy without entropy= -0.206704617463E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 47( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.5969666E-03 (-0.1520619E-03)
number of electron 1023.9999564 magnetization
augmentation part 87.8177418 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6046
2.3796 0.8225 0.8225 0.2424 0.1936 0.1492 0.1081 0.1188
free energy = -0.206704468353E+04 energy without entropy= -0.206704545989E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 47( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.1198523E-04 (-0.2770451E-04)
number of electron 1023.9999564 magnetization
augmentation part 87.8120225 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6429
2.4159 1.1767 1.1767 0.2453 0.2213 0.1762 0.1480 0.1079 0.1183
free energy = -0.206704469551E+04 energy without entropy= -0.206704531635E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 47( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) : 0.5332192E-04 (-0.2084037E-04)
number of electron 1023.9999564 magnetization
augmentation part 87.8090574 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6310
2.4454 1.2642 1.2642 0.3410 0.2590 0.2002 0.1633 0.1466 0.1079 0.1181
free energy = -0.206704464219E+04 energy without entropy= -0.206704565189E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 47( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) : 0.6863294E-05 (-0.1066456E-04)
number of electron 1023.9999564 magnetization
augmentation part 87.8141701 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6349
2.4637 1.5211 1.1753 0.6513 0.2587 0.2105 0.1856 0.1079 0.1179 0.1504
0.1416
free energy = -0.206704463533E+04 energy without entropy= -0.206704518619E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 47( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.9466617E-05 (-0.4310145E-05)
number of electron 1023.9999564 magnetization
augmentation part 87.8141701 magnetization
free energy = -0.206704462586E+04 energy without entropy= -0.206704547499E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
1 -57.8251 2 -57.7943 3 -57.7859 4 -57.8086 5 -57.8152
6 -57.7836 7 -57.8332 8 -57.8310 9 -57.8087 10 -57.8337
11 -57.8260 12 -57.7799 13 -57.8296 14 -57.8046 15 -57.7769
16 -57.8273 17 -57.7996 18 -57.8060 19 -57.8355 20 -57.7932
21 -57.8181 22 -57.8195 23 -57.9367 24 -57.8139 25 -57.8164
26 -57.8057 27 -57.8077 28 -57.8329 29 -57.9121 30 -57.8045
31 -57.8555 32 -57.8245 33 -57.7999 34 -57.8234 35 -57.8247
36 -57.8151 37 -57.9294 38 -57.8203 39 -58.3158 40 -57.8282
41 -57.8233 42 -57.9353 43 -57.8244 44 -58.2492 45 -58.5058
46 -57.8232 47 -58.0584 48 -57.8016 49 -57.8260 50 -58.2008
51 -57.8108 52 -58.1739 53 -57.8278 54 -57.8317 55 -57.8440
56 -57.8039 57 -57.8364 58 -57.7987 59 -57.9393 60 -57.8302
61 -57.8296 62 -57.8495 63 -57.8320 64 -57.9140 65 -57.9199
66 -57.8227 67 -57.8397 68 -57.8212 69 -57.8202 70 -57.8912
71 -57.8268 72 -57.9350 73 -57.8081 74 -57.8224 75 -58.2950
76 -57.8167 77 -57.8237 78 -57.9313 79 -57.8026 80 -58.3074
81 -58.2182 82 -57.8141 83 -58.1126 84 -57.8277 85 -57.7977
86 -58.2362 87 -57.8278 88 -58.2366 89 -58.2380 90 -57.8281
91 -58.3254 92 -57.8275 93 -57.8308 94 -58.3394 95 -57.8209
96 -58.0635 97 -58.1032 98 -57.8244 99 -58.6085 100 -57.8055
101 -57.8259 102 -58.2560 103 -57.8176 104 -58.3103 105 -57.8080
106 -57.8820 107 -57.8634 108 -57.8077 109 -57.8431 110 -57.8419
111 -57.8736 112 -57.8381 113 -57.8449 114 -57.8469 115 -57.8343
116 -57.8994 117 -57.8734 118 -57.8570 119 -57.9493 120 -57.8245
121 -57.8454 122 -57.8815 123 -57.8299 124 -57.9218 125 -57.8849
126 -57.8378 127 -57.9530 128 -57.8184 129 -57.8406 130 -57.8609
131 -57.8064 132 -58.0174 133 -58.2184 134 -57.8212 135 -58.5979
136 -57.8329 137 -57.8117 138 -58.1312 139 -57.8323 140 -58.4266
141 -58.3013 142 -57.8299 143 -58.4811 144 -57.8300 145 -57.8335
146 -58.3730 147 -57.8251 148 -58.6342 149 -58.5352 150 -57.8267
151 -58.3593 152 -57.8113 153 -57.8291 154 -58.5458 155 -57.8178
156 -58.4365 157 -57.8092 158 -57.8178 159 -57.8348 160 -57.8052
161 -57.8256 162 -57.8039 163 -57.7792 164 -57.8327 165 -57.7816
166 -57.8472 167 -57.8321 168 -57.8092 169 -57.8399 170 -57.8403
171 -57.8325 172 -57.8234 173 -57.8438 174 -57.8502 175 -57.8331
176 -57.7810 177 -57.8780 178 -57.8220 179 -57.8017 180 -57.8151
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 515.47584 515.47584 515.47584
Ewald 291303.66008-87122.02861 57440.48963 -786.36484 1607.50296 -666.22319
Hartree290456.89365-69347.92849 77094.28340 -662.07271 1471.69341 -611.68803
E(xc) -3999.96223 -4045.64710 -4058.39375 -0.54118 1.88694 -0.90462
Local ************143898.22558************ 1435.23636 -3059.34537 1283.90790
n-local -526.26692 -583.10074 -519.13791 -4.07904 -19.38054 -0.62271
augment 1000.59009 1038.38381 1021.52651 6.65036 4.76096 1.94379
Kinetic 14848.00550 15622.89611 15737.02121 14.35619 -6.37746 -3.26764
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 61.3428749 -23.7235989 -23.8919677 3.1851361 0.7409069 3.1455094
in kB 8.7595511 -3.3876482 -3.4116906 0.4548265 0.1057989 0.4491679
external PRESSURE = 0.6534041 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 11220.00
direct lattice vectors reciprocal lattice vectors
17.000000000 0.000000000 0.000000000 0.058823529 0.000000000 0.000000000
0.000000000 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000
0.000000000 0.000000000 22.000000000 0.000000000 0.000000000 0.045454545
length of vectors
17.000000000 30.000000000 22.000000000 0.058823529 0.033333333 0.045454545
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.817E+01 0.956E+02 0.354E+03 -.823E+01 -.956E+02 -.354E+03 0.615E-01 0.237E-01 0.234E+00 0.229E-03 -.177E-02 0.139E-02
0.105E+02 0.900E+02 -.339E+03 -.105E+02 -.899E+02 0.339E+03 -.409E-02 -.270E-01 -.827E-01 -.183E-04 -.224E-02 -.104E-03
0.650E+01 0.869E+02 -.341E+03 -.643E+01 -.869E+02 0.341E+03 -.166E-01 0.295E-01 -.196E+00 -.115E-02 -.186E-02 -.341E-03
0.989E+01 0.891E+02 0.352E+03 -.982E+01 -.891E+02 -.352E+03 -.529E-01 -.591E-02 0.259E+00 0.493E-03 -.207E-02 0.118E-02
0.567E+01 -.127E+02 0.343E+03 -.565E+01 0.127E+02 -.343E+03 -.284E-01 -.939E-01 0.153E+00 -.209E-03 -.399E-02 0.969E-03
0.993E+01 0.187E+03 -.330E+03 -.990E+01 -.187E+03 0.330E+03 -.180E-01 0.228E-01 -.287E+00 0.442E-03 -.159E-02 -.517E-03
0.264E+02 0.258E+02 -.344E+03 -.265E+02 -.257E+02 0.344E+03 -.954E-02 -.737E-01 -.118E+00 0.350E-03 -.375E-02 0.257E-03
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0.698E+01 0.189E+03 -.329E+03 -.703E+01 -.189E+03 0.329E+03 0.654E-01 0.170E-01 -.225E+00 0.604E-03 -.161E-02 -.680E-03
0.930E+01 -.815E+01 0.351E+03 -.932E+01 0.816E+01 -.351E+03 0.128E-01 -.169E-01 0.240E+00 0.419E-03 -.391E-02 0.936E-03
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-.362E+03 -.133E+04 -.392E+03 0.358E+03 0.133E+04 0.388E+03 0.371E+01 0.367E+01 0.373E+01 -.411E-01 -.107E-01 0.104E-01
-.244E+03 -.877E+03 -.103E+04 0.242E+03 0.876E+03 0.103E+04 0.239E+01 0.796E+00 0.354E+01 0.775E-02 -.432E-02 -.879E-02
-.321E+03 -.103E+04 -.932E+03 0.317E+03 0.103E+04 0.925E+03 0.398E+01 0.137E+01 0.689E+01 -.883E-02 -.715E-02 0.543E-02
-.543E+02 -.565E+03 -.125E+04 0.547E+02 0.567E+03 0.124E+04 -.184E+00 -.196E+01 0.748E+01 0.760E-02 -.138E-01 0.778E-02
-.394E+03 -.132E+04 0.325E+03 0.387E+03 0.131E+04 -.323E+03 0.702E+01 0.326E+01 -.126E+01 -.190E-01 -.627E-02 0.891E-03
-----------------------------------------------------------------------------------------------
-.123E+01 -.124E+03 -.131E+02 0.443E-11 -.318E-11 -.108E-11 0.117E+01 0.125E+03 0.131E+02 0.128E+00 -.802E+00 0.827E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84194 9.52107 5.74128 -0.004064 0.014960 0.021209
1.74910 9.73224 15.84315 -0.053173 0.007075 0.048441
0.33066 9.71946 15.85059 0.051817 -0.020560 0.023457
2.42076 9.52218 5.75087 0.013109 -0.042755 0.015651
0.29360 10.75282 5.94729 -0.000753 -0.070427 -0.002214
2.45417 8.50468 15.73427 0.010478 -0.099644 -0.046952
3.86992 10.98114 15.70589 -0.054011 0.037365 -0.038357
1.71979 8.29156 5.90736 0.016960 0.077377 -0.012434
3.87181 8.51652 15.72929 0.012526 -0.007015 -0.047025
1.71047 10.74804 5.91480 -0.007704 -0.007211 0.025848
0.30182 8.29342 5.91783 -0.020863 -0.039565 0.015795
2.44973 10.96331 15.68664 0.025958 -0.015845 0.007031
3.83061 11.90715 6.30938 -0.025629 -0.001804 0.001498
1.74858 7.32621 15.34180 -0.054431 0.081468 0.034605
0.32183 12.09262 15.22294 0.095257 -0.023130 -0.020516
2.42931 7.13577 6.34282 0.010653 -0.008329 0.000558
0.32780 7.31674 15.35108 0.079510 0.008448 0.014496
2.41190 11.90869 6.33592 0.016071 -0.013963 0.024621
3.84808 7.13806 6.34297 0.069570 0.018541 -0.010743
1.73949 12.11414 15.24616 -0.045296 0.005159 -0.081177
0.29345 12.95751 7.05705 0.028767 0.015586 0.035242
2.44967 6.28284 14.67810 -0.020275 0.020868 0.041215
3.85374 13.22162 14.68418 -0.082424 0.085138 0.111964
1.72698 6.11797 7.04842 -0.042394 -0.033779 0.018261
3.86660 6.29098 14.67477 0.074915 0.022281 0.019153
1.71053 12.93864 7.03211 -0.035163 0.001954 -0.000298
0.30792 6.11360 7.04941 0.019186 -0.017322 0.007032
2.44057 13.16889 14.59690 -0.010616 -0.039214 -0.020419
3.83001 13.78860 7.87093 -0.035099 0.011598 -0.017725
1.73932 5.42085 13.79226 -0.044845 -0.013188 -0.035585
0.31946 13.97566 13.62769 0.032227 -0.000262 0.014134
2.43507 5.30414 7.97984 -0.037063 0.008594 -0.028424
0.31909 5.41947 13.79346 0.083937 -0.006543 -0.016345
2.42089 13.79602 7.90858 -0.054652 0.046670 -0.065787
3.85259 5.30759 7.97979 0.033193 -0.034867 0.038717
1.73269 14.01114 13.66955 -0.015082 -0.069766 -0.082787
0.30435 14.56489 8.95263 -0.009929 0.005049 -0.011447
2.44149 4.80894 12.71610 0.030025 0.008154 -0.034916
3.87749 14.75727 12.66572 0.012662 -0.063020 0.028303
1.73015 4.73687 9.07942 0.018048 -0.017069 0.019569
3.86134 4.81028 12.71517 -0.000974 0.014347 -0.012435
1.71982 14.49043 8.95010 0.012848 0.001566 -0.063055
0.31156 4.73225 9.08003 -0.007827 0.005954 -0.015120
2.43424 14.66762 12.61715 -0.023925 -0.003536 0.035081
3.86712 14.87018 10.11848 -0.029996 -0.055474 0.014453
1.73345 4.48154 11.52202 -0.021508 0.001442 -0.005136
0.30150 15.03156 11.37255 -0.021651 0.057570 0.027408
2.43780 4.45647 10.28333 0.042627 -0.013855 0.092010
0.31340 4.48442 11.52180 0.046421 -0.010149 0.011070
2.44215 14.92057 10.10530 -0.047571 -0.020015 0.033333
3.85748 4.45730 10.28476 -0.061927 -0.006573 -0.001435
1.74278 15.05110 11.39349 -0.016403 0.076640 -0.002449
8.09946 9.53000 5.78522 0.000158 -0.032641 -0.012837
5.99451 9.75985 15.85145 0.041640 0.029255 0.016282
4.57609 9.75359 15.84806 -0.082883 -0.048134 0.020026
6.67753 9.52594 5.76329 0.043474 0.015607 -0.019852
4.54490 10.75074 5.87819 0.029800 0.001012 -0.007756
6.69533 8.52247 15.72576 -0.045405 -0.020349 -0.006434
8.12452 10.97674 15.74362 -0.007571 0.039479 -0.017519
5.97237 8.29871 5.91257 0.070514 -0.010453 -0.009746
8.11132 8.50983 15.74646 0.090214 -0.038882 -0.019466
5.96837 10.75568 5.87987 -0.011173 0.042033 0.006009
4.55310 8.29478 5.90019 -0.067351 -0.015527 0.013218
6.69537 10.99713 15.74614 0.000613 -0.051052 -0.019596
8.10052 11.93775 6.30482 0.027003 0.041445 -0.031038
5.98999 7.34962 15.32781 0.091953 0.009872 -0.012972
4.56925 12.17390 15.34356 -0.049214 -0.049575 -0.036671
6.68092 7.14142 6.35538 -0.043816 0.015470 -0.009147
4.57362 7.34320 15.32975 -0.079442 0.029660 -0.030852
6.67136 11.93150 6.27547 -0.013369 -0.043820 -0.014701
8.09881 7.14125 6.36111 0.030728 -0.016124 0.012076
5.99189 12.19626 15.40959 0.027361 -0.037383 -0.089898
4.53253 12.94434 6.97191 -0.013231 -0.035302 -0.012278
6.69522 6.29619 14.67642 -0.122035 0.003879 -0.007250
8.14301 13.29256 14.80465 0.046914 0.004384 0.037883
5.97484 6.12201 7.05394 0.052898 0.009519 -0.000059
8.11011 6.29196 14.68404 0.097434 -0.010305 -0.021850
5.95473 12.97093 6.92170 -0.049205 0.001349 0.010392
4.55677 6.12267 7.04982 -0.018179 -0.009577 0.002079
6.70840 13.32156 14.86792 -0.005922 0.010601 0.005290
8.08911 13.94030 7.73986 0.007522 -0.047250 0.035458
5.98652 5.43248 13.78780 0.090563 0.032616 0.021730
4.54735 14.24544 13.90951 -0.026422 -0.000343 0.010253
6.68378 5.30485 7.98377 -0.078037 -0.009983 0.010844
4.57015 5.42860 13.78623 -0.035214 0.017946 0.019407
6.66250 13.85812 7.77644 -0.048961 0.033854 -0.004491
8.10055 5.30155 7.98586 0.074382 0.006661 -0.027571
6.02980 14.25462 13.92968 -0.098615 -0.066625 -0.031357
4.55500 14.47467 8.89694 -0.049257 0.001276 0.055090
6.69359 4.81794 12.71642 -0.127331 -0.001841 -0.006282
8.09916 14.66980 12.65387 0.001331 0.057573 0.009541
5.97911 4.73956 9.08428 0.006043 0.002967 -0.033825
8.10972 4.82158 12.71733 0.109515 0.016533 0.062642
5.98567 14.36624 8.94580 -0.084656 0.060571 -0.083518
4.56015 4.74133 9.08081 0.033044 -0.022075 0.018599
6.70190 14.45982 12.65804 0.008580 0.016068 -0.001186
8.09178 14.64014 10.13903 -0.016034 0.095586 -0.103887
5.98391 4.48438 11.52507 0.030110 -0.007259 -0.012361
4.60178 14.85539 11.39321 -0.058942 -0.117264 0.012126
6.68771 4.45864 10.28846 0.005622 -0.011413 0.002303
4.56630 4.48089 11.52190 -0.053849 0.017077 0.055227
6.70575 14.49366 10.17892 -0.027331 0.178704 -0.000562
8.10607 4.45836 10.29080 0.013096 -0.000396 -0.019531
6.00917 14.61820 11.42678 -0.056083 -0.064988 -0.004843
12.35044 9.51899 5.80803 0.010161 0.086363 0.002688
10.24096 9.71476 15.91294 0.063415 -0.008884 -0.061817
8.82345 9.73588 15.88815 -0.114557 0.013513 0.002812
10.93233 9.52355 5.80549 0.003144 0.016198 0.008528
8.80705 10.75705 5.93233 0.010591 -0.037284 -0.044978
10.94547 8.48005 15.79232 -0.010393 -0.020732 -0.012445
12.37809 10.92142 15.72689 0.026075 0.044000 -0.011646
10.22458 8.29734 5.93934 0.013016 0.006348 -0.000863
12.36634 8.47309 15.79148 0.017395 -0.061395 0.002182
10.22640 10.75114 5.95616 0.051017 0.058445 0.002784
8.80579 8.30140 5.93525 -0.024001 0.025306 0.000218
10.95969 10.92924 15.73725 -0.053596 -0.002746 -0.044260
12.35444 11.90868 6.38513 0.034268 0.028738 0.002044
10.23530 7.32054 15.36977 0.079146 -0.015829 0.013637
8.84325 12.13446 15.35710 -0.038753 -0.009486 0.016608
10.93104 7.13526 6.36467 0.011090 0.020324 -0.036496
8.81640 7.33310 15.35450 -0.074938 0.051737 -0.003696
10.93463 11.91480 6.37726 -0.056286 -0.012185 -0.065021
12.34941 7.13106 6.36206 -0.015386 -0.014883 -0.004410
10.25486 12.08274 15.29308 0.008657 0.013305 0.037053
8.80722 13.00410 6.92075 -0.032225 -0.030705 -0.069126
10.94231 6.27874 14.69995 -0.047937 -0.016959 -0.002807
12.37127 13.09190 14.60718 0.015491 -0.015919 0.014321
10.22504 6.11578 7.06007 -0.025848 -0.040936 0.011488
12.36097 6.27132 14.70264 0.036823 0.034975 0.020503
10.22454 12.98977 6.98161 -0.004144 0.015502 -0.067960
8.80631 6.11929 7.05934 -0.009200 0.004892 -0.015262
10.97224 13.08711 14.59260 -0.058994 0.027617 0.039137
12.34058 13.90569 7.81801 0.014601 0.007347 -0.056310
10.23470 5.43235 13.79632 0.058655 0.002259 -0.000997
8.83847 14.07324 13.76687 0.039245 0.094258 0.097938
10.93270 5.29515 7.98526 -0.002219 0.005653 -0.021828
8.81780 5.43374 13.79288 -0.091386 0.004673 0.009336
10.92327 13.92372 7.79772 -0.012707 -0.026763 0.028034
12.35123 5.29242 7.98415 0.015019 -0.011596 -0.006000
10.25311 13.98887 13.70783 0.055031 0.003568 0.076278
8.75476 14.61055 8.85846 -0.016296 0.065908 -0.038796
10.94071 4.82414 12.72008 -0.037490 -0.025135 -0.066310
12.35543 14.60602 12.63372 -0.012769 -0.049319 0.033370
10.22796 4.73192 9.08637 0.015013 0.005367 -0.034621
12.35962 4.82447 12.71786 -0.003563 -0.006223 0.024520
10.22313 14.75077 8.79554 -0.065200 -0.021205 0.013987
8.81009 4.73452 9.08497 -0.047367 -0.014613 0.033791
10.91603 14.62813 12.57303 0.071256 -0.291050 -0.032992
12.33577 14.94464 10.12249 -0.019377 0.001835 -0.028606
10.23191 4.49084 11.52681 0.104196 0.007123 0.076348
8.75761 14.99269 11.36087 0.059349 -0.245886 -0.003760
10.93686 4.45788 10.29048 -0.020930 -0.015933 0.015213
8.81567 4.48946 11.52769 -0.079124 -0.022712 -0.077454
10.91564 14.98320 10.07887 -0.112842 -0.058589 0.016817
12.35497 4.45700 10.28933 -0.014908 -0.016124 0.068998
10.21228 14.97576 11.35361 0.011618 0.009275 0.037512
16.59377 9.52235 5.79165 -0.056529 0.026909 0.001999
14.49938 9.70528 15.88536 -0.040975 -0.007035 -0.014880
13.08171 9.69903 15.90143 0.000643 0.030765 0.017587
15.17803 9.52090 5.80173 -0.023386 -0.048160 0.028952
13.05849 10.74345 5.97164 -0.085789 -0.036727 -0.020396
15.20350 8.47684 15.76961 0.126367 -0.014421 -0.004994
16.62557 10.93753 15.67443 -0.127957 0.014817 -0.034768
14.47283 8.28973 5.93361 0.043423 0.113525 -0.017527
16.62556 8.48424 15.75190 -0.104604 0.006818 0.021565
14.47338 10.74611 5.97592 -0.018223 0.014359 0.001501
13.05588 8.29087 5.93739 -0.040610 -0.003727 0.002544
15.20473 10.92943 15.68395 0.069226 0.072683 0.001805
16.59128 11.90885 6.39723 0.014883 0.002207 0.022319
14.49348 7.30664 15.37439 -0.045498 -0.002016 -0.009955
13.08642 12.06909 15.27279 -0.041231 0.075573 -0.043071
15.18100 7.13026 6.35584 -0.006784 -0.017139 -0.012331
13.07141 7.30532 15.38009 0.023423 0.000686 -0.003017
15.17599 11.90623 6.41204 -0.031746 0.025269 -0.003010
16.59858 7.13219 6.35105 0.019815 0.017279 -0.001675
14.50416 12.07698 15.24060 -0.030171 -0.016643 0.079931
13.06053 12.96532 7.01870 0.013605 0.011104 0.000010
15.19793 6.26922 14.69768 0.016925 -0.005134 -0.013243
16.61736 13.10893 14.52060 -0.034448 0.056797 -0.000441
14.47611 6.10970 7.05396 -0.021635 -0.050793 0.016505
16.61794 6.27016 14.69187 -0.076898 0.039992 0.037197
14.47537 12.96376 7.05791 -0.039537 -0.005333 0.005184
13.05699 6.10870 7.05606 0.020932 0.000356 -0.017426
15.20601 13.10677 14.53746 -0.029078 0.053167 0.004699
16.59901 13.86709 7.91731 -0.045056 -0.031827 -0.038652
14.48695 5.42645 13.79391 -0.030284 0.017267 0.075137
13.06913 14.01469 13.73893 -0.021230 0.047289 0.017696
15.18464 5.29285 7.98101 -0.015266 -0.005169 -0.005768
13.06706 5.42816 13.79697 0.008985 -0.032298 -0.015181
15.18114 13.88269 7.90711 0.016389 0.018503 0.044253
16.60387 5.29610 7.97980 -0.007884 -0.003444 -0.015449
14.50409 13.97970 13.66536 -0.052882 -0.010383 -0.002396
13.03783 14.62447 8.87478 0.002844 -0.005973 0.011729
15.18968 4.82083 12.71553 0.054962 -0.051285 -0.050312
16.60948 14.62502 12.56807 -0.029603 0.074595 -0.006030
14.47881 4.72796 9.08236 -0.014391 0.002803 -0.023961
16.60989 4.81561 12.71531 -0.035783 -0.014031 0.002543
14.47637 14.62741 8.90207 0.013815 0.044288 0.031669
13.05921 4.72822 9.08443 0.053086 0.011936 -0.073156
15.19562 14.61539 12.58897 0.042772 0.027520 -0.044922
16.60306 15.05169 10.11481 0.026484 -0.001274 0.028267
14.48230 4.48889 11.52277 -0.028113 0.007611 0.088010
13.05114 14.98247 11.41139 -0.050092 0.034836 0.020069
15.18626 4.45340 10.28695 0.074540 0.002200 -0.021926
13.06314 4.49092 11.52511 0.021788 -0.007793 0.002113
15.15492 15.17842 10.09708 0.004528 -0.086391 -0.068205
16.60603 4.45426 10.28490 -0.023651 -0.003709 0.051105
14.48003 15.06263 11.41639 0.021426 0.140116 -0.038493
7.47332 17.92013 9.12134 0.323680 -0.173356 0.150396
9.70868 18.28505 9.57629 0.016571 0.029304 0.005457
8.30648 17.21732 11.27575 0.104170 -0.172444 -0.145650
4.13761 15.88097 15.14407 0.174921 0.042030 0.043213
8.25138 16.85966 13.58117 0.108252 0.048853 0.011145
6.20144 18.06415 13.03851 0.139465 0.036478 0.154251
3.41185 16.99725 9.80835 -0.072187 -0.007566 0.061004
5.13449 18.62983 9.14616 0.107736 -0.022636 0.005780
4.44529 18.85795 11.42031 -0.061668 0.100852 -0.091100
5.63186 16.78702 10.90688 -0.055664 0.001776 0.029286
4.03534 16.88028 13.06328 -0.082146 0.071248 0.040951
10.64064 16.75137 12.35468 0.034571 0.127727 0.113279
11.85788 17.01011 9.98431 0.086467 -0.073072 0.103508
2.12505 17.14379 11.80690 0.092058 0.014503 -0.115470
8.17012 16.17171 7.46977 0.008169 0.068070 0.025985
5.72531 16.32418 8.19146 -0.087134 0.037547 -0.026284
10.41150 16.68158 7.86195 -0.052413 0.008161 0.048163
12.85675 16.35611 7.75308 -0.112131 0.008434 -0.053853
6.43391 16.14489 15.01749 -0.053260 -0.022988 -0.168314
13.26113 16.97261 11.96211 0.067488 -0.022713 -0.043584
9.86636 15.66506 14.87844 0.092446 0.046983 0.176835
12.38561 16.07010 14.17596 0.263430 -0.052526 0.029779
7.87426 14.87801 16.23104 0.206006 -0.030493 -0.082744
14.31173 17.20591 9.67034 -0.064691 -0.057541 -0.017431
-----------------------------------------------------------------------------------
total drift: 0.073087 0.074309 0.062090
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2067.0446258617 eV
energy without entropy= -2067.0454749889 energy(sigma->0) = -2067.04490890
d Force = 0.1343422E-01[ 0.220E-02, 0.247E-01] d Energy = 0.1370766E-01-0.273E-03
d Force = 0.2306797E+02[ 0.234E+02, 0.228E+02] d Ewald = 0.2306856E+02-0.596E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 48( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.1953317E-01 (-0.8477200E+00)
number of electron 1023.9999559 magnetization
augmentation part 87.8169893 magnetization
free energy = -0.206706416850E+04 energy without entropy= -0.206706437956E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 48( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.2587034E-01 (-0.1423207E-01)
number of electron 1023.9999559 magnetization
augmentation part 87.8191115 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1989
0.1989
free energy = -0.206709003884E+04 energy without entropy= -0.206709029302E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 48( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.1593856E-01 (-0.4008174E-02)
number of electron 1023.9999559 magnetization
augmentation part 87.8223795 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4700
0.7819 0.1580
free energy = -0.206707410027E+04 energy without entropy= -0.206707357328E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 48( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.1030645E-02 (-0.1130385E-02)
number of electron 1023.9999559 magnetization
augmentation part 87.8168787 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5775
1.3602 0.2249 0.1474
free energy = -0.206707513092E+04 energy without entropy= -0.206707643552E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 48( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) : 0.1271361E-02 (-0.1426399E-02)
number of electron 1023.9999559 magnetization
augmentation part 87.8130879 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5717
1.6085 0.3717 0.1710 0.1357
free energy = -0.206707385956E+04 energy without entropy= -0.206707473191E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 48( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.4244891E-03 (-0.1407863E-02)
number of electron 1023.9999559 magnetization
augmentation part 87.8173089 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6982
2.1459 0.8625 0.2191 0.1499 0.1134
free energy = -0.206707343507E+04 energy without entropy= -0.206707249715E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 48( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.1457692E-03 (-0.6206468E-03)
number of electron 1023.9999559 magnetization
augmentation part 87.8243071 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6591
2.3168 0.9510 0.2412 0.1876 0.1469 0.1112
free energy = -0.206707328930E+04 energy without entropy= -0.206707438225E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 48( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.9741153E-03 (-0.2252946E-03)
number of electron 1023.9999559 magnetization
augmentation part 87.8228475 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5988
2.3339 0.9519 0.2813 0.2217 0.1095 0.1511 0.1420
free energy = -0.206707231518E+04 energy without entropy= -0.206707223968E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 48( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) : 0.1561284E-03 (-0.5840213E-04)
number of electron 1023.9999559 magnetization
augmentation part 87.8200655 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6202
2.3599 0.8879 0.8879 0.2468 0.1977 0.1493 0.1083 0.1238
free energy = -0.206707215905E+04 energy without entropy= -0.206707230765E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 48( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.1339612E-04 (-0.1691565E-04)
number of electron 1023.9999559 magnetization
augmentation part 87.8154881 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6420
2.4107 1.1673 1.1673 0.2520 0.2225 0.1805 0.1488 0.1082 0.1206
free energy = -0.206707217245E+04 energy without entropy= -0.206707224611E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 48( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.3680300E-04 (-0.1037189E-04)
number of electron 1023.9999559 magnetization
augmentation part 87.8144339 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6419
2.4511 1.2524 1.2524 0.4505 0.2602 0.2062 0.1704 0.1481 0.1079 0.1201
free energy = -0.206707213565E+04 energy without entropy= -0.206707235088E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 48( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.5398397E-06 (-0.4127439E-05)
number of electron 1023.9999559 magnetization
augmentation part 87.8144339 magnetization
free energy = -0.206707213619E+04 energy without entropy= -0.206707219014E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
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E-fermi : -2.2664 XC(G=0): -2.7043 alpha+bet : -2.4308
Fermi energy: -2.2663517159
k-point 1 : 0.0000 0.0000 0.0000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 515.47584 515.47584 515.47584
Ewald 291286.35646-87097.24982 57412.71781 -789.61425 1619.36260 -659.36351
Hartree290442.82471-69327.26778 77068.83177 -667.05874 1479.66382 -606.93640
E(xc) -3999.92829 -4045.58342 -4058.33520 -0.54019 1.90188 -0.89116
Local ************143853.36726************ 1444.07792 -3078.51141 1272.39559
n-local -526.75172 -583.56916 -519.68690 -4.16811 -19.44877 -0.58831
augment 1000.55296 1038.37107 1021.60967 6.64667 4.68399 1.91572
Kinetic 14848.20914 15622.48610 15737.19397 14.21452 -6.58532 -3.50090
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 60.8010778 -23.9699112 -24.0423470 3.5578159 1.0667949 3.0310289
in kB 8.6821844 -3.4228207 -3.4331643 0.5080438 0.1523346 0.4328205
external PRESSURE = 0.6087331 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 11220.00
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.450E+00 0.472E+03 0.391E+02 -.393E+00 -.472E+03 -.391E+02 -.575E-01 0.252E+00 0.157E-01 0.414E-03 0.946E-03 -.631E-03
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-----------------------------------------------------------------------------------------------
-.113E+01 -.125E+03 -.130E+02 0.193E-11 -.132E-10 -.159E-11 0.113E+01 0.125E+03 0.131E+02 0.742E-01 -.373E+00 -.459E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84196 9.52144 5.74274 -0.000194 0.009019 0.015210
1.74872 9.73136 15.84498 0.010955 -0.003111 0.038881
0.33153 9.71802 15.85213 -0.033027 0.024836 0.013298
2.42089 9.52219 5.75174 0.014279 0.009884 0.017048
0.29355 10.75229 5.94871 -0.010697 -0.027443 0.012830
2.45471 8.50312 15.73413 -0.014528 0.002502 -0.017004
3.86925 10.98222 15.70648 -0.026571 -0.017326 -0.033499
1.72013 8.29277 5.90750 -0.007881 0.003735 0.007312
3.87194 8.51667 15.72864 -0.000346 -0.012895 -0.037817
1.71036 10.74831 5.91655 0.002604 -0.024327 0.024681
0.30153 8.29323 5.91847 -0.005283 0.016721 -0.000545
2.45008 10.96289 15.68789 -0.033730 -0.004508 -0.005391
3.83033 11.90734 6.31046 -0.005321 -0.016973 -0.001619
1.74861 7.32705 15.34234 -0.017146 -0.001043 -0.000882
0.32305 12.09138 15.22273 -0.009718 -0.000030 -0.045448
2.42942 7.13591 6.34291 0.006837 -0.003724 0.002032
0.32906 7.31646 15.35140 -0.022310 -0.000573 0.011313
2.41208 11.90858 6.33847 -0.017234 -0.016034 0.015130
3.84881 7.13833 6.34324 0.003583 -0.007460 0.001399
1.73920 12.11340 15.24489 0.004368 -0.039397 -0.046435
0.29352 12.95736 7.05946 -0.006495 -0.008336 0.008493
2.44991 6.28318 14.67839 -0.015399 0.010087 0.026540
3.85289 13.22414 14.68638 -0.068638 0.042594 0.105123
1.72636 6.11752 7.04849 -0.002518 0.001052 -0.009467
3.86785 6.29156 14.67495 -0.015555 0.014473 0.014558
1.70990 12.93875 7.03405 -0.010461 0.000832 -0.016437
0.30797 6.11371 7.04880 0.010369 -0.033174 0.019888
2.44079 13.16734 14.59609 -0.025396 -0.010189 -0.031137
3.82933 13.79006 7.87016 -0.039417 0.019663 -0.003721
1.73932 5.42060 13.79188 0.012029 0.000760 -0.018455
0.31994 13.97313 13.62634 -0.005991 0.025653 -0.011354
2.43468 5.30426 7.97951 -0.003954 -0.016345 0.011027
0.32053 5.41825 13.79304 -0.021755 0.029229 0.022933
2.41999 13.79862 7.90776 -0.022447 0.025807 -0.069672
3.85298 5.30710 7.98051 0.008054 -0.007855 -0.000274
1.73303 14.00749 13.66676 -0.018633 -0.063040 -0.057829
0.30351 14.56684 8.95243 -0.003261 -0.004608 -0.015694
2.44175 4.80869 12.71558 0.005753 0.016949 -0.009656
3.87633 14.75573 12.66572 -0.006242 -0.035524 0.031070
1.73072 4.73667 9.07978 -0.013616 -0.014540 0.021227
3.86130 4.81066 12.71542 -0.009943 0.016420 -0.003328
1.71930 14.49274 8.94877 -0.008795 0.018918 -0.014264
0.31166 4.73222 9.07999 -0.014145 0.006870 -0.000637
2.43403 14.66526 12.61644 -0.023023 -0.004058 0.013979
3.86628 14.87266 10.11783 -0.052774 -0.057560 0.046300
1.73271 4.48111 11.52225 0.027773 0.002778 0.012673
0.30061 15.03300 11.37295 0.001226 0.063804 0.015391
2.43803 4.45604 10.28470 0.006141 -0.008135 0.018324
0.31364 4.48415 11.52222 0.013033 -0.013104 0.008902
2.44088 14.92151 10.10533 -0.024936 -0.011474 0.006879
3.85659 4.45694 10.28457 -0.007169 -0.008666 0.048006
1.74238 15.05400 11.39361 -0.027998 0.052684 0.010857
8.09954 9.53018 5.78586 0.003494 -0.028096 -0.018219
5.99521 9.76055 15.85213 -0.033066 -0.011878 0.013726
4.57523 9.75345 15.84849 -0.018294 0.001927 0.016196
6.67798 9.52674 5.76351 0.024464 -0.008794 -0.016321
4.54563 10.75084 5.87927 -0.013358 0.014791 -0.005711
6.69506 8.52239 15.72465 0.014776 0.016336 0.010676
8.12431 10.97772 15.74397 -0.031267 0.000025 -0.018931
5.97316 8.29889 5.91324 0.001319 0.013521 -0.014178
8.11219 8.50997 15.74529 -0.001186 -0.032718 -0.009213
5.96860 10.75668 5.88009 -0.008075 0.000710 -0.002233
4.55200 8.29481 5.90111 0.035912 0.012186 0.004421
6.69529 10.99746 15.74758 -0.000197 -0.028885 -0.037612
8.10094 11.93787 6.30272 -0.001840 0.028658 -0.033703
5.99110 7.35025 15.32701 -0.021007 0.002698 -0.013111
4.56840 12.17432 15.34326 -0.024755 -0.026722 -0.030850
6.68039 7.14151 6.35596 0.013842 0.022702 -0.015447
4.57284 7.34380 15.32943 0.029948 0.031757 -0.027227
6.67145 11.93157 6.27483 -0.009986 -0.015627 -0.003855
8.09900 7.14109 6.36165 -0.001978 0.007940 -0.002611
5.99165 12.19602 15.40870 0.003076 -0.019430 -0.080720
4.53231 12.94463 6.97207 -0.039162 -0.027261 -0.006007
6.69367 6.29651 14.67553 0.026878 0.012841 0.007881
8.14251 13.29280 14.80495 0.014085 0.030942 0.012207
5.97540 6.12218 7.05417 -0.012972 -0.005171 0.008099
8.11091 6.29143 14.68292 -0.025809 0.042749 0.021012
5.95379 12.97069 6.92181 -0.011351 0.002093 0.005182
4.55660 6.12264 7.05002 0.017817 -0.020614 0.013120
6.70691 13.32190 14.86707 0.011519 0.006643 0.000262
8.08856 13.93866 7.73924 -0.023126 -0.044537 0.009733
5.98724 5.43325 13.78746 -0.016183 0.014145 0.010404
4.54563 14.24876 13.91167 -0.036752 -0.019308 -0.006372
6.68279 5.30464 7.98407 0.019859 0.000269 -0.004793
4.56989 5.42945 13.78633 0.013387 0.001153 0.006231
6.66138 13.85756 7.77657 -0.025270 0.025861 -0.016518
8.10151 5.30176 7.98555 -0.016194 -0.012892 0.005125
6.02716 14.25641 13.93018 -0.024150 -0.077207 -0.034922
4.55388 14.47588 8.89706 -0.058021 -0.004609 0.014204
6.69206 4.81824 12.71624 0.004568 -0.003906 -0.000384
8.09810 14.66781 12.65249 0.025803 0.052880 0.046751
5.97909 4.73936 9.08434 0.010317 -0.005451 -0.013107
8.11065 4.82202 12.71787 -0.024346 -0.019209 -0.011644
5.98394 14.36764 8.94463 -0.052183 0.059835 -0.028259
4.56067 4.74102 9.08101 -0.006989 -0.026495 0.028943
6.70042 14.46155 12.65819 0.004510 -0.006695 0.011253
8.08974 14.63874 10.13635 -0.006536 0.098236 -0.024109
5.98413 4.48427 11.52516 -0.036198 -0.008192 -0.013078
4.60031 14.85712 11.39373 -0.053305 -0.117748 0.006182
6.68771 4.45837 10.28876 0.007897 -0.011207 -0.011854
4.56523 4.48087 11.52280 0.004722 0.010931 -0.003225
6.70383 14.49524 10.17913 -0.053096 0.168461 -0.057286
8.10617 4.45828 10.29087 -0.029938 -0.005522 -0.020505
6.00735 14.61926 11.42718 -0.034447 -0.053642 -0.021076
12.35048 9.51998 5.80834 -0.013171 0.012194 -0.000651
10.24163 9.71416 15.91085 -0.015583 -0.003463 -0.054625
8.82199 9.73617 15.88808 0.010697 0.013719 -0.006229
10.93235 9.52409 5.80591 0.009499 -0.016913 0.008113
8.80767 10.75667 5.93207 0.001969 -0.020409 -0.047607
10.94592 8.47881 15.79174 0.005335 0.000086 -0.011588
12.37880 10.92203 15.72554 -0.031918 0.008922 -0.015604
10.22470 8.29719 5.93932 0.003365 0.016690 0.004874
12.36687 8.47114 15.79102 0.003647 0.010074 0.014599
10.22709 10.75136 5.95651 0.009703 0.032129 -0.017303
8.80520 8.30164 5.93587 0.017026 0.004604 0.001926
10.95877 10.92903 15.73417 0.019738 -0.018826 -0.025203
12.35497 11.90959 6.38472 -0.019828 0.002806 -0.009355
10.23652 7.31970 15.36961 -0.033181 -0.006979 0.014137
8.84203 12.13390 15.35491 0.002047 0.002545 0.034578
10.93129 7.13467 6.36440 -0.016239 0.021268 -0.029320
8.81557 7.33356 15.35375 0.029703 0.009270 -0.018854
10.93398 11.91486 6.37544 0.021951 0.031046 -0.049212
12.34935 7.13043 6.36191 0.001566 0.012712 -0.017932
10.25395 12.08244 15.29165 -0.003509 0.027871 0.032203
8.80676 13.00440 6.91733 -0.000533 0.006493 -0.029054
10.94163 6.27801 14.69950 0.012718 -0.011683 0.008491
12.37094 13.09271 14.60814 -0.022448 0.031020 -0.000937
10.22471 6.11517 7.06053 -0.000472 -0.006974 -0.020591
12.36104 6.27109 14.70302 0.019669 -0.008973 -0.012090
10.22491 12.99087 6.97798 -0.041538 0.018684 -0.055357
8.80635 6.11952 7.05921 0.001052 -0.013712 -0.002322
10.97135 13.08907 14.59401 -0.006253 -0.013844 0.060844
12.34111 13.90644 7.81693 -0.018187 0.026360 -0.036988
10.23464 5.43240 13.79603 0.013796 -0.022260 -0.026088
8.83861 14.07519 13.76867 0.023350 0.105109 0.076912
10.93277 5.29535 7.98532 -0.002554 -0.008906 -0.004363
8.81642 5.43370 13.79239 0.032208 0.004806 0.023890
10.92340 13.92397 7.79545 -0.040095 -0.018859 0.036019
12.35142 5.29248 7.98407 0.012078 -0.002708 -0.018636
10.25377 13.99052 13.70983 -0.013192 0.020539 0.073112
8.75354 14.60817 8.85753 -0.023844 0.068879 -0.074386
10.94009 4.82379 12.71909 0.015224 0.001452 0.013653
12.35390 14.60883 12.63646 0.027170 -0.050600 -0.009325
10.22827 4.73210 9.08653 -0.019686 0.000868 -0.022607
12.35964 4.82408 12.71793 -0.017270 -0.011291 0.013086
10.22094 14.74803 8.79510 -0.019249 -0.017599 -0.010472
8.80948 4.73446 9.08560 0.014137 -0.000452 -0.013754
10.91464 14.62379 12.57185 0.068618 -0.242254 -0.037079
12.33391 14.93918 10.12296 -0.042468 0.045539 -0.001257
10.23296 4.49098 11.52751 -0.023254 -0.009235 0.014146
8.75717 14.98638 11.35894 0.019177 -0.230700 -0.001647
10.93643 4.45784 10.29105 0.021253 -0.015841 0.002209
8.81455 4.48929 11.52700 0.024636 -0.012397 -0.010224
10.91305 14.97919 10.07801 -0.055989 -0.058476 0.005738
12.35465 4.45694 10.29031 0.010133 -0.006410 -0.004890
10.20992 14.96886 11.35126 0.064097 0.022385 0.099565
16.59309 9.52300 5.79249 -0.027868 -0.026454 0.004716
14.49931 9.70358 15.88413 0.008442 0.031221 -0.013906
13.08185 9.69826 15.90078 -0.003007 0.035976 0.005030
15.17760 9.52073 5.80290 -0.000527 0.006044 0.019901
13.05753 10.74322 5.97186 -0.021740 0.016431 -0.006679
15.20552 8.47540 15.76928 -0.034572 -0.011906 -0.008088
16.62492 10.93676 15.67463 -0.011891 0.002557 -0.038840
14.47364 8.29071 5.93314 -0.020408 0.019329 0.008815
16.62454 8.48340 15.75234 0.033883 -0.009419 0.017786
14.47306 10.74595 5.97720 -0.034853 0.023035 -0.001289
13.05561 8.29076 5.93719 -0.013631 0.018922 0.001809
15.20589 10.92894 15.68282 -0.033532 0.022981 0.021994
16.59110 11.90854 6.39976 0.008593 -0.005738 0.012551
14.49296 7.30527 15.37421 0.036312 0.012038 -0.003471
13.08608 12.07042 15.27188 -0.014935 0.001936 -0.003298
15.18117 7.12959 6.35544 -0.016491 0.015483 -0.019898
13.07195 7.30433 15.37981 0.003071 -0.003654 0.002484
15.17533 11.90641 6.41343 -0.013482 0.018468 0.002530
16.59885 7.13235 6.35100 -0.001990 0.002915 -0.002129
14.50410 12.07609 15.24148 -0.018544 0.038096 0.044065
13.06050 12.96591 7.01873 0.014762 0.000039 -0.022338
15.19821 6.26784 14.69803 -0.010206 0.001193 -0.008912
16.61688 13.10851 14.51984 0.000899 0.015669 0.025305
14.47573 6.10900 7.05395 0.006133 -0.016521 -0.014196
16.61772 6.26944 14.69256 0.006927 0.023302 0.010310
14.47446 12.96433 7.05900 0.003611 -0.007357 0.015984
13.05741 6.10861 7.05578 -0.010505 -0.013704 -0.009233
15.20549 13.10714 14.53838 -0.021668 0.039088 0.012962
16.59801 13.86722 7.91769 -0.021364 -0.002219 0.003918
14.48684 5.42522 13.79457 0.000507 -0.005913 0.034859
13.06833 14.01891 13.74166 -0.031442 0.019108 0.037917
15.18434 5.29303 7.98058 0.001957 -0.027154 0.021424
13.06700 5.42706 13.79719 0.008167 -0.016093 0.002252
15.18083 13.88278 7.90937 -0.014990 0.003177 0.010017
16.60396 5.29625 7.97902 -0.013552 -0.018009 0.016239
14.50337 13.98076 13.66707 -0.008452 0.003212 -0.028112
13.03708 14.62298 8.87638 0.008964 -0.012760 -0.007380
15.19050 4.81987 12.71446 -0.006578 -0.012745 0.052778
16.60909 14.62505 12.56782 0.007238 0.056095 0.026785
14.47849 4.72796 9.08231 0.030289 0.006824 -0.019784
16.60953 4.81491 12.71517 0.029961 -0.011657 0.011178
14.47624 14.62771 8.90447 -0.003956 0.036586 -0.000774
13.05947 4.72851 9.08368 0.016896 -0.009919 -0.000750
15.19598 14.61554 12.59005 -0.000959 0.022731 -0.031032
16.60255 15.05313 10.11529 0.019500 -0.000634 0.009098
14.48212 4.48933 11.52397 0.005148 -0.013122 -0.008039
13.04992 14.97839 11.41151 -0.023041 0.021865 0.018986
15.18706 4.45349 10.28730 -0.000809 0.005414 -0.009902
13.06349 4.49094 11.52512 -0.003990 -0.003564 0.032213
15.15432 15.17944 10.09742 0.018930 -0.081595 -0.044743
16.60563 4.45419 10.28609 0.022430 0.003393 -0.017330
14.48013 15.06352 11.41721 -0.042920 0.134870 -0.027689
7.47788 17.92272 9.12502 0.261823 -0.178132 0.119142
9.71095 18.28944 9.57756 0.044312 0.030256 -0.001612
8.31147 17.21137 11.27194 0.117482 -0.204050 -0.070272
4.14305 15.88633 15.14602 0.135284 0.053007 -0.000265
8.25447 16.86153 13.57947 0.134027 0.047457 -0.004374
6.20057 18.06722 13.04095 0.141874 0.005600 0.137125
3.41475 17.00049 9.80619 -0.066434 -0.006832 0.050879
5.13651 18.63290 9.14544 0.120226 -0.029390 0.015521
4.45106 18.86179 11.42356 -0.053225 0.087447 -0.090290
5.63451 16.78944 10.90696 -0.054993 0.010136 0.037112
4.03101 16.88195 13.05900 -0.059940 0.074278 0.074742
10.64663 16.74106 12.36108 0.024727 0.133744 0.103168
11.85653 17.00945 9.99196 0.079377 -0.114244 0.077850
2.12403 17.14768 11.79623 0.094047 0.017868 -0.104923
8.16856 16.17530 7.47250 0.008211 0.043468 0.027085
5.72316 16.32496 8.19221 -0.073122 0.073372 -0.020043
10.40747 16.68145 7.86392 -0.050544 0.014785 0.061308
12.84498 16.35107 7.75073 -0.103971 0.002682 -0.040303
6.43356 16.14741 15.01195 -0.025568 -0.023053 -0.137336
13.27598 16.96476 11.95858 0.021643 -0.010018 -0.019657
9.87289 15.66728 14.88274 0.095648 0.038467 0.109040
12.40314 16.07098 14.18386 0.205386 -0.060896 -0.014180
7.87871 14.88073 16.22641 0.190872 -0.006520 -0.072906
14.30646 17.20457 9.65556 -0.044570 -0.057893 -0.014721
-----------------------------------------------------------------------------------
total drift: 0.072012 0.081260 0.065912
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2067.0721361877 eV
energy without entropy= -2067.0721901418 energy(sigma->0) = -2067.07215417
d Force = 0.2739240E-01[ 0.193E-01, 0.354E-01] d Energy = 0.2751033E-01-0.118E-03
d Force = 0.2029624E+02[ 0.204E+02, 0.201E+02] d Ewald = 0.2029631E+02-0.662E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.027510 1 .order -0.027392 -0.035439 -0.019346
(g-gl).g = 0.710E-01 g.g = 0.913E-01 gl.gl = 0.119E+00
g(Force) = 0.913E-01 g(Stress)= 0.000E+00 ortho = 0.635E-02
gamma = 0.59694
trial = 0.37273
opt step = 0.78294 (harmonic = 0.82082) maximal distance =0.03683859
next E = -2067.082939 (d E = -0.03831)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 49( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) :-0.1881445E-02 (-0.1026876E+01)
number of electron 1023.9999550 magnetization
augmentation part 87.8221967 magnetization
free energy = -0.206707401709E+04 energy without entropy= -0.206707387966E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 49( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.3148621E-01 (-0.1730208E-01)
number of electron 1023.9999550 magnetization
augmentation part 87.8213676 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2000
0.2000
free energy = -0.206710550331E+04 energy without entropy= -0.206710511644E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 49( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.1948637E-01 (-0.4892558E-02)
number of electron 1023.9999550 magnetization
augmentation part 87.8268079 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4756
0.7922 0.1590
free energy = -0.206708601694E+04 energy without entropy= -0.206708512708E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 49( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.1058988E-02 (-0.1272602E-02)
number of electron 1023.9999550 magnetization
augmentation part 87.8208939 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5879
1.3824 0.2318 0.1496
free energy = -0.206708707593E+04 energy without entropy= -0.206708789458E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 49( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.1781533E-02 (-0.1402375E-02)
number of electron 1023.9999550 magnetization
augmentation part 87.8172805 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5883
1.6269 0.4050 0.1795 0.1417
free energy = -0.206708529440E+04 energy without entropy= -0.206708564550E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 49( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.2811964E-03 (-0.1685588E-02)
number of electron 1023.9999550 magnetization
augmentation part 87.8222567 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7015
2.1503 0.8703 0.2198 0.1507 0.1163
free energy = -0.206708557559E+04 energy without entropy= -0.206708429066E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 49( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.5086775E-03 (-0.9106260E-03)
number of electron 1023.9999550 magnetization
augmentation part 87.8285583 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6598
2.3156 0.9551 0.2404 0.1878 0.1477 0.1120
free energy = -0.206708506691E+04 energy without entropy= -0.206708542652E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 49( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.1228489E-02 (-0.2651990E-03)
number of electron 1023.9999550 magnetization
augmentation part 87.8267103 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6011
2.3326 0.9535 0.2874 0.2255 0.1540 0.1445 0.1098
free energy = -0.206708383842E+04 energy without entropy= -0.206708347266E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 49( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) : 0.1552457E-03 (-0.6372157E-04)
number of electron 1023.9999550 magnetization
augmentation part 87.8241579 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6199
2.3600 0.8855 0.8855 0.2445 0.1972 0.1503 0.1275 0.1084
free energy = -0.206708368318E+04 energy without entropy= -0.206708336606E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 49( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.1833888E-04 (-0.2444865E-04)
number of electron 1023.9999550 magnetization
augmentation part 87.8199023 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6411
2.4090 1.1666 1.1666 0.2498 0.2226 0.1753 0.1495 0.1223 0.1080
free energy = -0.206708370152E+04 energy without entropy= -0.206708324506E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 49( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) : 0.4938533E-04 (-0.1484244E-04)
number of electron 1023.9999550 magnetization
augmentation part 87.8184168 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6342
2.4448 1.2402 1.2402 0.4083 0.2594 0.2056 0.1663 0.1482 0.1214 0.1076
free energy = -0.206708365213E+04 energy without entropy= -0.206708351409E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 49( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) : 0.4177491E-06 (-0.5767935E-05)
number of electron 1023.9999550 magnetization
augmentation part 87.8184168 magnetization
free energy = -0.206708365171E+04 energy without entropy= -0.206708320141E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
1 -57.8229 2 -57.7929 3 -57.7833 4 -57.8049 5 -57.8123
6 -57.7806 7 -57.8283 8 -57.8281 9 -57.8056 10 -57.8319
11 -57.8234 12 -57.7756 13 -57.8286 14 -57.8013 15 -57.7725
16 -57.8235 17 -57.7977 18 -57.8051 19 -57.8310 20 -57.7874
21 -57.8158 22 -57.8168 23 -57.9287 24 -57.8110 25 -57.8114
26 -57.8051 27 -57.8028 28 -57.8197 29 -57.9119 30 -57.8005
31 -57.8549 32 -57.8223 33 -57.7972 34 -57.8232 35 -57.8222
36 -57.8058 37 -57.9267 38 -57.8160 39 -58.3069 40 -57.8226
41 -57.8193 42 -57.9327 43 -57.8204 44 -58.2325 45 -58.5070
46 -57.8208 47 -58.0554 48 -57.7970 49 -57.8223 50 -58.2081
51 -57.8080 52 -58.1656 53 -57.8249 54 -57.8294 55 -57.8427
56 -57.8019 57 -57.8361 58 -57.7943 59 -57.9359 60 -57.8288
61 -57.8256 62 -57.8485 63 -57.8291 64 -57.9082 65 -57.9188
66 -57.8174 67 -57.8374 68 -57.8180 69 -57.8142 70 -57.8908
71 -57.8249 72 -57.9299 73 -57.8060 74 -57.8183 75 -58.2884
76 -57.8121 77 -57.8202 78 -57.9288 79 -57.7970 80 -58.3028
81 -58.2203 82 -57.8081 83 -58.1099 84 -57.8262 85 -57.7929
86 -58.2329 87 -57.8260 88 -58.2390 89 -58.2373 90 -57.8232
91 -58.3349 92 -57.8273 93 -57.8272 94 -58.3338 95 -57.8201
96 -58.0711 97 -58.1119 98 -57.8220 99 -58.6144 100 -57.8044
101 -57.8229 102 -58.2585 103 -57.8167 104 -58.3142 105 -57.8031
106 -57.8806 107 -57.8633 108 -57.8025 109 -57.8402 110 -57.8382
111 -57.8727 112 -57.8375 113 -57.8424 114 -57.8423 115 -57.8320
116 -57.8951 117 -57.8689 118 -57.8531 119 -57.9479 120 -57.8230
121 -57.8413 122 -57.8762 123 -57.8286 124 -57.9193 125 -57.8827
126 -57.8354 127 -57.9519 128 -57.8169 129 -57.8391 130 -57.8557
131 -57.8042 132 -58.0208 133 -58.2197 134 -57.8191 135 -58.6065
136 -57.8324 137 -57.8076 138 -58.1360 139 -57.8306 140 -58.4145
141 -58.3076 142 -57.8265 143 -58.4905 144 -57.8282 145 -57.8308
146 -58.3780 147 -57.8234 148 -58.6017 149 -58.5438 150 -57.8227
151 -58.3612 152 -57.8063 153 -57.8273 154 -58.5523 155 -57.8146
156 -58.4518 157 -57.8055 158 -57.8158 159 -57.8348 160 -57.8007
161 -57.8201 162 -57.8002 163 -57.7785 164 -57.8297 165 -57.7789
166 -57.8433 167 -57.8303 168 -57.8083 169 -57.8362 170 -57.8385
171 -57.8292 172 -57.8212 173 -57.8413 174 -57.8471 175 -57.8292
176 -57.7811 177 -57.8715 178 -57.8199 179 -57.8005 180 -57.8121
181 -57.8133 182 -57.8675 183 -57.8087 184 -57.8216 185 -57.9126
186 -57.8157 187 -58.2270 188 -57.8281 189 -57.8113 190 -57.9239
191 -57.8264 192 -57.9732 193 -58.3215 194 -57.8172 195 -57.9062
196 -57.8286 197 -57.8249 198 -58.3742 199 -57.8226 200 -58.0584
201 -57.9537 202 -57.8235 203 -58.4031 204 -57.8035 205 -57.8247
206 -58.1936 207 -57.8101 208 -58.3649 209 -70.7303 210 -70.4860
211 -70.7103 212 -70.3028 213 -70.8577 214 -70.3857 215 -70.6064
216 -70.6364 217 -70.4524 218 -71.1132 219 -71.0939 220 -70.4510
221 -70.9359 222 -70.2810 223 -70.4983 224 -70.3351 225 -70.7568
226 -70.2180 227 -70.9484 228 -70.4702 229 -70.5329 230 -70.0378
231 -70.3518 232 -70.0642
E-fermi : -2.2656 XC(G=0): -2.7045 alpha+bet : -2.4308
Fermi energy: -2.2656478905
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1991 2.00000
2 -21.9375 2.00000
3 -21.9278 2.00000
4 -21.8417 2.00000
5 -21.6971 2.00000
6 -21.6338 2.00000
7 -21.6056 2.00000
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22 -20.6433 2.00000
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237 -9.5800 2.00000
238 -9.5085 2.00000
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240 -9.4584 2.00000
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242 -9.4233 2.00000
243 -9.4030 2.00000
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247 -9.3121 2.00000
248 -9.2858 2.00000
249 -9.2712 2.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
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Hartree290427.54334-69305.39860 77041.53938 -672.28210 1488.39950 -601.75056
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-----------------------------------------------------------------------------------------------
-.106E+01 -.125E+03 -.128E+02 -.392E-11 0.341E-11 0.301E-11 0.108E+01 0.125E+03 0.130E+02 0.465E-01 -.163E+00 -.176E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84200 9.52186 5.74434 0.004256 0.002308 0.008665
1.74830 9.73039 15.84700 0.081297 -0.014158 0.028324
0.33248 9.71644 15.85383 -0.126219 0.074289 0.002150
2.42103 9.52220 5.75271 0.015617 0.067961 0.018664
0.29350 10.75172 5.95027 -0.021549 0.019754 0.029398
2.45530 8.50141 15.73398 -0.041739 0.114965 0.016181
3.86851 10.98340 15.70713 0.003508 -0.077126 -0.028322
1.72050 8.29411 5.90764 -0.035282 -0.077524 0.029017
3.87209 8.51685 15.72792 -0.014566 -0.019241 -0.027845
1.71023 10.74862 5.91847 0.013858 -0.043058 0.023373
0.30121 8.29301 5.91917 0.011804 0.078490 -0.018492
2.45045 10.96244 15.68925 -0.099467 0.007961 -0.019086
3.83003 11.90754 6.31165 0.016924 -0.033609 -0.005107
1.74864 7.32798 15.34294 0.023709 -0.091986 -0.039998
0.32439 12.09002 15.22251 -0.125267 0.024837 -0.072497
2.42954 7.13607 6.34302 0.002696 0.001453 0.003572
0.33045 7.31615 15.35174 -0.134645 -0.010708 0.007875
2.41229 11.90845 6.34128 -0.053890 -0.018320 0.004687
3.84962 7.13863 6.34354 -0.069087 -0.036254 0.014779
1.73887 12.11259 15.24350 0.059338 -0.088516 -0.008129
0.29359 12.95721 7.06211 -0.045367 -0.034816 -0.021012
2.45019 6.28356 14.67870 -0.010098 -0.001886 0.010424
3.85195 13.22691 14.68880 -0.053911 -0.004434 0.097523
1.72567 6.11703 7.04857 0.041375 0.039321 -0.039821
3.86922 6.29221 14.67515 -0.115049 0.005671 0.009399
1.70922 12.93886 7.03619 0.016900 -0.000201 -0.034089
0.30803 6.11382 7.04813 0.000518 -0.050626 0.034112
2.44103 13.16564 14.59520 -0.041138 0.021794 -0.043123
3.82858 13.79167 7.86931 -0.044026 0.028654 0.011677
1.73933 5.42032 13.79146 0.074838 0.016213 0.000278
0.32047 13.97033 13.62486 -0.048317 0.054266 -0.038946
2.43425 5.30439 7.97915 0.032210 -0.043836 0.054536
0.32211 5.41690 13.79257 -0.138067 0.068038 0.065574
2.41899 13.80147 7.90686 0.012701 0.002680 -0.074151
3.85341 5.30655 7.98130 -0.019350 0.021912 -0.043189
1.73340 14.00348 13.66368 -0.022506 -0.055786 -0.030405
0.30258 14.56898 8.95221 0.004124 -0.015337 -0.020448
2.44204 4.80841 12.71500 -0.020961 0.026621 0.018034
3.87506 14.75403 12.66572 -0.026163 -0.005217 0.034458
1.73135 4.73644 9.08018 -0.048566 -0.011677 0.022743
3.86125 4.81107 12.71569 -0.019993 0.018848 0.006822
1.71873 14.49529 8.94731 -0.032901 0.037934 0.039115
0.31177 4.73218 9.07994 -0.020696 0.007968 0.014909
2.43381 14.66267 12.61566 -0.022504 -0.003693 -0.009314
3.86535 14.87539 10.11712 -0.077505 -0.060179 0.081268
1.73190 4.48065 11.52249 0.082050 0.004261 0.032377
0.29962 15.03458 11.37340 0.026206 0.070452 0.002128
2.43829 4.45558 10.28622 -0.034091 -0.001815 -0.062574
0.31390 4.48386 11.52268 -0.023873 -0.016338 0.006609
2.43948 14.92255 10.10535 -0.000257 -0.001946 -0.021740
3.85561 4.45653 10.28436 0.053117 -0.010878 0.102364
1.74193 15.05720 11.39375 -0.040914 0.026663 0.025776
8.09962 9.53038 5.78656 0.007356 -0.023049 -0.024102
5.99598 9.76132 15.85288 -0.114850 -0.057523 0.010822
4.57429 9.75330 15.84897 0.052307 0.056670 0.012098
6.67848 9.52762 5.76376 0.003576 -0.035651 -0.012428
4.54643 10.75096 5.88047 -0.060745 0.029919 -0.003454
6.69475 8.52231 15.72343 0.080428 0.057002 0.029528
8.12409 10.97879 15.74435 -0.057367 -0.043677 -0.020368
5.97402 8.29910 5.91397 -0.073835 0.039809 -0.019047
8.11316 8.51013 15.74400 -0.101186 -0.025757 0.002066
5.96885 10.75779 5.88033 -0.004758 -0.044753 -0.011339
4.55080 8.29485 5.90213 0.148606 0.042995 -0.005375
6.69520 10.99781 15.74916 -0.001015 -0.004289 -0.057575
8.10141 11.93800 6.30041 -0.033401 0.014212 -0.036737
5.99232 7.35094 15.32614 -0.144572 -0.005373 -0.013299
4.56746 12.17479 15.34293 0.001647 -0.001624 -0.024462
6.67981 7.14161 6.35659 0.077217 0.030800 -0.022452
4.57197 7.34445 15.32907 0.149564 0.034212 -0.023227
6.67156 11.93165 6.27413 -0.006233 0.015522 0.008116
8.09921 7.14093 6.36225 -0.037791 0.034621 -0.018856
5.99138 12.19575 15.40771 -0.023339 0.000314 -0.070884
4.53206 12.94494 6.97225 -0.067757 -0.018331 0.000984
6.69198 6.29685 14.67456 0.189533 0.022893 0.024761
8.14196 13.29307 14.80528 -0.021542 0.059687 -0.015791
5.97603 6.12237 7.05443 -0.085221 -0.021459 0.017251
8.11178 6.29085 14.68170 -0.160294 0.101611 0.068535
5.95275 12.97043 6.92194 0.030332 0.002846 -0.000643
4.55642 6.12260 7.05025 0.057178 -0.032744 0.025367
6.70527 13.32227 14.86612 0.029990 0.002171 -0.005343
8.08796 13.93686 7.73856 -0.056841 -0.041972 -0.018923
5.98803 5.43410 13.78709 -0.133488 -0.006295 -0.002289
4.54374 14.25242 13.91404 -0.048353 -0.039860 -0.024439
6.68171 5.30441 7.98439 0.126491 0.011679 -0.022153
4.56959 5.43039 13.78643 0.066340 -0.017250 -0.008297
6.66016 13.85693 7.77671 0.000602 0.017067 -0.029420
8.10256 5.30198 7.98521 -0.114841 -0.034479 0.041209
6.02425 14.25837 13.93072 0.057558 -0.089559 -0.038828
4.55264 14.47721 8.89720 -0.067349 -0.010908 -0.030880
6.69038 4.81857 12.71605 0.148308 -0.006159 0.006200
8.09694 14.66561 12.65097 0.051918 0.048493 0.087037
5.97908 4.73916 9.08441 0.014970 -0.014666 0.009619
8.11166 4.82251 12.71847 -0.170540 -0.058969 -0.094296
5.98204 14.36918 8.94333 -0.016466 0.059437 0.031488
4.56125 4.74068 9.08124 -0.051098 -0.031295 0.040176
6.69880 14.46346 12.65835 0.000177 -0.031520 0.025152
8.08749 14.63721 10.13339 0.003555 0.101786 0.064099
5.98436 4.48415 11.52527 -0.108719 -0.009153 -0.013888
4.59870 14.85903 11.39431 -0.047378 -0.118926 -0.000136
6.68771 4.45807 10.28910 0.010212 -0.010915 -0.027289
4.56405 4.48085 11.52380 0.068850 0.004117 -0.067491
6.70171 14.49699 10.17935 -0.080702 0.157495 -0.119157
8.10629 4.45821 10.29095 -0.077355 -0.011094 -0.021530
6.00534 14.62044 11.42761 -0.010872 -0.041098 -0.039296
12.35052 9.52107 5.80868 -0.039085 -0.069631 -0.004413
10.24238 9.71350 15.90854 -0.101416 0.002748 -0.046540
8.82038 9.73648 15.88801 0.147302 0.014065 -0.016346
10.93236 9.52468 5.80637 0.016428 -0.053410 0.007669
8.80834 10.75626 5.93179 -0.007451 -0.001588 -0.050530
10.94642 8.47745 15.79110 0.022752 0.022897 -0.010739
12.37958 10.92271 15.72405 -0.095195 -0.029385 -0.020020
10.22483 8.29702 5.93929 -0.006976 0.028253 0.011209
12.36745 8.46900 15.79051 -0.011498 0.088539 0.028284
10.22784 10.75161 5.95690 -0.036063 0.003191 -0.039410
8.80456 8.30190 5.93656 0.061869 -0.018243 0.003800
10.95776 10.92880 15.73079 0.099641 -0.036572 -0.004096
12.35555 11.91059 6.38426 -0.078910 -0.025661 -0.021947
10.23786 7.31879 15.36944 -0.155709 0.002844 0.014688
8.84069 12.13329 15.35251 0.046735 0.015984 0.054361
10.93157 7.13402 6.36410 -0.046194 0.022411 -0.021486
8.81466 7.33406 15.35292 0.143926 -0.037841 -0.035604
10.93326 11.91493 6.37343 0.107620 0.079031 -0.031757
12.34929 7.12973 6.36175 0.020224 0.043229 -0.032854
10.25295 12.08211 15.29008 -0.016463 0.044148 0.026568
8.80625 13.00472 6.91357 0.034232 0.047418 0.015228
10.94088 6.27719 14.69900 0.079354 -0.005888 0.020884
12.37058 13.09361 14.60919 -0.063418 0.083635 -0.018502
10.22435 6.11450 7.06104 0.027605 0.030275 -0.055790
12.36112 6.27085 14.70343 0.000904 -0.057333 -0.047898
10.22532 12.99209 6.97399 -0.082400 0.021892 -0.041855
8.80639 6.11976 7.05906 0.012255 -0.034150 0.011973
10.97038 13.09122 14.59557 0.051117 -0.059870 0.084841
12.34169 13.90726 7.81575 -0.054192 0.047520 -0.015367
10.23458 5.43246 13.79572 -0.034866 -0.049094 -0.053617
8.83876 14.07733 13.77065 0.005875 0.116282 0.054699
10.93285 5.29556 7.98540 -0.003084 -0.024870 0.014836
8.81490 5.43366 13.79185 0.168064 0.005143 0.040218
10.92354 13.92425 7.79295 -0.070284 -0.010057 0.044912
12.35164 5.29255 7.98399 0.009034 0.007126 -0.032629
10.25450 13.99234 13.71203 -0.087579 0.038458 0.069119
8.75219 14.60556 8.85649 -0.032180 0.072392 -0.114105
10.93939 4.82340 12.71799 0.073713 0.031005 0.102590
12.35221 14.61193 12.63947 0.069303 -0.053816 -0.058587
10.22861 4.73230 9.08672 -0.057591 -0.004036 -0.009425
12.35966 4.82364 12.71801 -0.032123 -0.016865 0.000525
10.21852 14.74501 8.79462 0.031440 -0.013639 -0.037575
8.80882 4.73440 9.08629 0.081703 0.015284 -0.066402
10.91310 14.61901 12.57055 0.071260 -0.196197 -0.037630
12.33185 14.93318 10.12346 -0.066628 0.092699 0.028438
10.23411 4.49112 11.52829 -0.162882 -0.027520 -0.055248
8.75668 14.97944 11.35680 -0.025995 -0.214437 0.001650
10.93595 4.45779 10.29169 0.067746 -0.015690 -0.012078
8.81332 4.48911 11.52625 0.137739 -0.000920 0.064349
10.91019 14.97477 10.07707 0.006567 -0.057876 -0.005763
12.35430 4.45687 10.29138 0.037274 0.004157 -0.085450
10.20732 14.96125 11.34866 0.123088 0.037382 0.169174
16.59235 9.52371 5.79342 0.003727 -0.084945 0.007717
14.49923 9.70171 15.88278 0.062335 0.072767 -0.012575
13.08199 9.69740 15.90006 -0.006541 0.041637 -0.008726
15.17713 9.52055 5.80418 0.024646 0.066108 0.010091
13.05648 10.74296 5.97211 0.048878 0.075480 0.008497
15.20774 8.47383 15.76892 -0.213411 -0.009143 -0.011546
16.62420 10.93591 15.67484 0.116156 -0.010484 -0.043195
14.47452 8.29180 5.93261 -0.090724 -0.084574 0.037651
16.62342 8.48248 15.75282 0.188114 -0.027087 0.013773
14.47270 10.74577 5.97862 -0.053129 0.032761 -0.004389
13.05531 8.29063 5.93696 0.015815 0.043762 0.001033
15.20717 10.92839 15.68157 -0.146709 -0.031184 0.044117
16.59091 11.90819 6.40256 0.001804 -0.014286 0.001833
14.49240 7.30377 15.37402 0.126482 0.027216 0.003628
13.08571 12.07189 15.27087 0.014063 -0.079211 0.040483
15.18135 7.12886 6.35501 -0.026864 0.051257 -0.028172
13.07254 7.30324 15.37950 -0.019401 -0.008454 0.008490
15.17460 11.90661 6.41495 0.006365 0.010950 0.008544
16.59916 7.13254 6.35095 -0.026130 -0.012829 -0.002684
14.50402 12.07511 15.24245 -0.005730 0.098624 0.004609
13.06046 12.96657 7.01876 0.015678 -0.012441 -0.047185
15.19853 6.26633 14.69842 -0.040163 0.008217 -0.004184
16.61636 13.10804 14.51900 0.039660 -0.028571 0.053001
14.47531 6.10822 7.05393 0.036821 0.021264 -0.048011
16.61747 6.26865 14.69331 0.098856 0.005525 -0.018763
14.47346 12.96495 7.06022 0.051386 -0.009798 0.027907
13.05788 6.10850 7.05546 -0.045229 -0.029177 -0.000156
15.20491 13.10754 14.53938 -0.013616 0.023718 0.022097
16.59692 13.86737 7.91811 0.004489 0.030487 0.050660
14.48671 5.42387 13.79528 0.034108 -0.031019 -0.008888
13.06745 14.02356 13.74466 -0.041259 -0.013904 0.060971
15.18402 5.29323 7.98010 0.020892 -0.051325 0.051264
13.06694 5.42585 13.79743 0.007283 0.001795 0.021363
15.18049 13.88289 7.91186 -0.049258 -0.014079 -0.027606
16.60405 5.29642 7.97815 -0.019729 -0.033892 0.050903
14.50257 13.98192 13.66896 0.039271 0.018058 -0.056651
13.03627 14.62134 8.87814 0.014663 -0.020561 -0.027964
15.19141 4.81881 12.71329 -0.073798 0.029267 0.165915
16.60866 14.62508 12.56753 0.047347 0.035748 0.062522
14.47814 4.72796 9.08226 0.079325 0.011319 -0.015429
16.60912 4.81414 12.71502 0.102555 -0.009117 0.020557
14.47611 14.62805 8.90711 -0.023682 0.029695 -0.037673
13.05977 4.72883 9.08286 -0.022480 -0.033763 0.078122
15.19639 14.61570 12.59123 -0.048062 0.017382 -0.015759
16.60199 15.05471 10.11581 0.011611 -0.000174 -0.012041
14.48193 4.48982 11.52528 0.041393 -0.035978 -0.113594
13.04858 14.97391 11.41164 0.006015 0.009412 0.019798
15.18795 4.45359 10.28769 -0.083551 0.008973 0.003256
13.06387 4.49095 11.52513 -0.032277 0.001088 0.065401
15.15367 15.18057 10.09780 0.035611 -0.076864 -0.019624
16.60519 4.45412 10.28741 0.073024 0.011138 -0.092036
14.48024 15.06449 11.41811 -0.110661 0.127028 -0.018008
7.48289 17.92557 9.12907 0.193163 -0.182990 0.084596
9.71344 18.29427 9.57895 0.075820 0.031297 -0.009454
8.31696 17.20483 11.26775 0.132598 -0.239543 0.010858
4.14903 15.89223 15.14815 0.089091 0.063216 -0.045356
8.25787 16.86358 13.57760 0.163995 0.043857 -0.020129
6.19960 18.07061 13.04364 0.143242 -0.028428 0.117119
3.41794 17.00406 9.80381 -0.060302 -0.006649 0.037993
5.13873 18.63627 9.14465 0.134211 -0.036201 0.026488
4.45741 18.86602 11.42713 -0.043752 0.070617 -0.089803
5.63743 16.79210 10.90706 -0.053672 0.019805 0.045084
4.02625 16.88379 13.05429 -0.035501 0.077861 0.112045
10.65322 16.72972 12.36812 0.011317 0.150468 0.091646
11.85504 17.00871 10.00039 0.075017 -0.159221 0.049322
2.12290 17.15195 11.78449 0.096417 0.020990 -0.093494
8.16685 16.17925 7.47549 0.008943 0.016449 0.028659
5.72079 16.32583 8.19304 -0.060774 0.110224 -0.014459
10.40304 16.68131 7.86609 -0.048629 0.022156 0.075515
12.83202 16.34552 7.74815 -0.094065 -0.002738 -0.023473
6.43316 16.15019 15.00586 0.006016 -0.021793 -0.104183
13.29232 16.95613 11.95470 -0.030272 0.008632 0.006535
9.88006 15.66972 14.88747 0.096421 0.029590 0.037699
12.42244 16.07194 14.19256 0.137552 -0.069712 -0.066598
7.88360 14.88373 16.22132 0.174826 0.019332 -0.061557
14.30066 17.20309 9.63930 -0.022111 -0.059619 -0.010088
-----------------------------------------------------------------------------------
total drift: 0.071029 0.077738 0.068307
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2067.0836517147 eV
energy without entropy= -2067.0832014101 energy(sigma->0) = -2067.08350161
d Force = 0.1136279E-01[ 0.143E-02, 0.213E-01] d Energy = 0.1151553E-01-0.153E-03
d Force = 0.2267781E+02[ 0.229E+02, 0.225E+02] d Ewald = 0.2267791E+02-0.101E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 50( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.1814154E-01 (-0.6955945E+00)
number of electron 1023.9999540 magnetization
augmentation part 87.8288492 magnetization
free energy = -0.206710179367E+04 energy without entropy= -0.206710342101E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 50( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.1994858E-01 (-0.1131526E-01)
number of electron 1023.9999540 magnetization
augmentation part 87.8157406 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1997
0.1997
free energy = -0.206712174226E+04 energy without entropy= -0.206712279745E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 50( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.1190345E-01 (-0.3159647E-02)
number of electron 1023.9999540 magnetization
augmentation part 87.8265047 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4648
0.7733 0.1562
free energy = -0.206710983881E+04 energy without entropy= -0.206711091474E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 50( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.1402115E-02 (-0.1273648E-02)
number of electron 1023.9999540 magnetization
augmentation part 87.8286992 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5417
1.2851 0.1999 0.1401
free energy = -0.206711124093E+04 energy without entropy= -0.206711272138E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 50( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.1178093E-02 (-0.1511400E-02)
number of electron 1023.9999540 magnetization
augmentation part 87.8242084 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5574
1.5985 0.3520 0.1617 0.1176
free energy = -0.206711006283E+04 energy without entropy= -0.206711257701E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 50( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.1191639E-02 (-0.8058242E-03)
number of electron 1023.9999540 magnetization
augmentation part 87.8249823 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7105
2.1743 0.8917 0.2245 0.1522 0.1097
free energy = -0.206710887119E+04 energy without entropy= -0.206710929360E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 50( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.1220876E-03 (-0.2857735E-03)
number of electron 1023.9999540 magnetization
augmentation part 87.8267999 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6616
2.3094 0.9633 0.2445 0.1926 0.1502 0.1096
free energy = -0.206710899328E+04 energy without entropy= -0.206711046016E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 50( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.6727654E-03 (-0.1337368E-03)
number of electron 1023.9999540 magnetization
augmentation part 87.8257002 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6052
2.3247 0.9576 0.3065 0.2283 0.1093 0.1595 0.1503
free energy = -0.206710832052E+04 energy without entropy= -0.206710973357E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 50( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) : 0.5061964E-04 (-0.3118711E-04)
number of electron 1023.9999540 magnetization
augmentation part 87.8258675 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6273
2.3420 0.9218 0.9218 0.2456 0.1958 0.1519 0.1092 0.1303
free energy = -0.206710826990E+04 energy without entropy= -0.206710938853E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 50( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.1391760E-04 (-0.1567781E-04)
number of electron 1023.9999540 magnetization
augmentation part 87.8248930 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6416
2.3878 1.1782 1.1782 0.2486 0.2255 0.1753 0.1511 0.1092 0.1208
free energy = -0.206710828381E+04 energy without entropy= -0.206710944323E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 50( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) : 0.3434822E-04 (-0.8088302E-05)
number of electron 1023.9999540 magnetization
augmentation part 87.8250846 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6499
2.4229 1.2615 1.2615 0.5386 0.2577 0.2104 0.1684 0.1504 0.1090 0.1189
free energy = -0.206710824947E+04 energy without entropy= -0.206710957420E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 50( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.5343893E-05 (-0.2446032E-05)
number of electron 1023.9999540 magnetization
augmentation part 87.8250846 magnetization
free energy = -0.206710825481E+04 energy without entropy= -0.206710933807E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
1 -57.8215 2 -57.7926 3 -57.7828 4 -57.8032 5 -57.8108
6 -57.7800 7 -57.8263 8 -57.8276 9 -57.8040 10 -57.8305
11 -57.8227 12 -57.7741 13 -57.8273 14 -57.8005 15 -57.7717
16 -57.8233 17 -57.7973 18 -57.8037 19 -57.8309 20 -57.7856
21 -57.8147 22 -57.8155 23 -57.9245 24 -57.8101 25 -57.8100
26 -57.8044 27 -57.8018 28 -57.8140 29 -57.9114 30 -57.7993
31 -57.8561 32 -57.8215 33 -57.7962 34 -57.8226 35 -57.8210
36 -57.8023 37 -57.9257 38 -57.8142 39 -58.3036 40 -57.8225
41 -57.8180 42 -57.9318 43 -57.8198 44 -58.2248 45 -58.5085
46 -57.8196 47 -58.0546 48 -57.7959 49 -57.8214 50 -58.2116
51 -57.8068 52 -58.1616 53 -57.8233 54 -57.8279 55 -57.8403
56 -57.8006 57 -57.8346 58 -57.7930 59 -57.9345 60 -57.8277
61 -57.8239 62 -57.8473 63 -57.8282 64 -57.9055 65 -57.9182
66 -57.8155 67 -57.8365 68 -57.8165 69 -57.8117 70 -57.8895
71 -57.8232 72 -57.9280 73 -57.8049 74 -57.8170 75 -58.2854
76 -57.8109 77 -57.8189 78 -57.9275 79 -57.7962 80 -58.3005
81 -58.2219 82 -57.8068 83 -58.1079 84 -57.8246 85 -57.7918
86 -58.2319 87 -57.8241 88 -58.2392 89 -58.2377 90 -57.8214
91 -58.3392 92 -57.8253 93 -57.8256 94 -58.3333 95 -57.8183
96 -58.0742 97 -58.1206 98 -57.8203 99 -58.6160 100 -57.8021
101 -57.8212 102 -58.2622 103 -57.8144 104 -58.3166 105 -57.8010
106 -57.8789 107 -57.8629 108 -57.8002 109 -57.8391 110 -57.8366
111 -57.8714 112 -57.8360 113 -57.8414 114 -57.8409 115 -57.8301
116 -57.8931 117 -57.8669 118 -57.8517 119 -57.9473 120 -57.8212
121 -57.8398 122 -57.8748 123 -57.8270 124 -57.9179 125 -57.8816
126 -57.8343 127 -57.9518 128 -57.8149 129 -57.8381 130 -57.8537
131 -57.8017 132 -58.0214 133 -58.2192 134 -57.8172 135 -58.6123
136 -57.8307 137 -57.8056 138 -58.1364 139 -57.8292 140 -58.4101
141 -58.3096 142 -57.8251 143 -58.4952 144 -57.8269 145 -57.8300
146 -58.3793 147 -57.8217 148 -58.5929 149 -58.5440 150 -57.8212
151 -58.3638 152 -57.8050 153 -57.8259 154 -58.5532 155 -57.8137
156 -58.4603 157 -57.8040 158 -57.8159 159 -57.8348 160 -57.7992
161 -57.8181 162 -57.7991 163 -57.7793 164 -57.8281 165 -57.7790
166 -57.8422 167 -57.8287 168 -57.8092 169 -57.8344 170 -57.8371
171 -57.8280 172 -57.8203 173 -57.8403 174 -57.8454 175 -57.8282
176 -57.7832 177 -57.8678 178 -57.8193 179 -57.8015 180 -57.8108
181 -57.8131 182 -57.8643 183 -57.8071 184 -57.8238 185 -57.9122
186 -57.8154 187 -58.2262 188 -57.8273 189 -57.8103 190 -57.9202
191 -57.8259 192 -57.9783 193 -58.3217 194 -57.8164 195 -57.9079
196 -57.8278 197 -57.8240 198 -58.3734 199 -57.8218 200 -58.0625
201 -57.9543 202 -57.8226 203 -58.4050 204 -57.8027 205 -57.8239
206 -58.1933 207 -57.8093 208 -58.3608 209 -70.7367 210 -70.4887
211 -70.7094 212 -70.3042 213 -70.8516 214 -70.3816 215 -70.6136
216 -70.6333 217 -70.4476 218 -71.1098 219 -71.0827 220 -70.4521
221 -70.9333 222 -70.2854 223 -70.5018 224 -70.3304 225 -70.7622
226 -70.2207 227 -70.9479 228 -70.4673 229 -70.5289 230 -70.0310
231 -70.3481 232 -70.0640
E-fermi : -2.2649 XC(G=0): -2.7049 alpha+bet : -2.4308
Fermi energy: -2.2648651808
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2001 2.00000
2 -21.9364 2.00000
3 -21.9273 2.00000
4 -21.8415 2.00000
5 -21.6971 2.00000
6 -21.6332 2.00000
7 -21.6047 2.00000
8 -21.5610 2.00000
9 -21.5431 2.00000
10 -21.5261 2.00000
11 -21.5091 2.00000
12 -21.2553 2.00000
13 -21.2491 2.00000
14 -21.2383 2.00000
15 -21.2207 2.00000
16 -21.0821 2.00000
17 -21.0790 2.00000
18 -20.7369 2.00000
19 -20.7308 2.00000
20 -20.7158 2.00000
21 -20.6917 2.00000
22 -20.6432 2.00000
23 -20.6242 2.00000
24 -20.4481 2.00000
25 -20.4476 2.00000
26 -20.4209 2.00000
27 -20.4152 2.00000
28 -20.3508 2.00000
29 -20.3439 2.00000
30 -20.1462 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 515.47584 515.47584 515.47584
Ewald 291260.73158-87052.11112 57355.52677 -799.19692 1642.40212 -646.98620
Hartree290420.96573-69292.01803 77021.40918 -676.97700 1495.28485 -597.56137
E(xc) -3999.86938 -4045.47735 -4058.26061 -0.54187 1.92285 -0.86511
Local ************143773.68026************ 1464.20393 -3116.04260 1250.61428
n-local -527.48511 -584.39872 -520.65247 -4.44474 -19.49963 -0.57059
augment 1000.52892 1038.39096 1021.86709 6.64604 4.50086 1.88949
Kinetic 14847.96941 15622.12992 15737.78088 14.30918 -7.02175 -3.77453
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 60.4435614 -24.3282253 -24.4514673 3.9986259 1.5467108 2.7459758
in kB 8.6311322 -3.4739867 -3.4915853 0.5709900 0.2208650 0.3921159
external PRESSURE = 0.5551868 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 11220.00
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.816E+00 -.126E+03 -.127E+02 0.102E-11 0.750E-11 0.853E-12 0.103E+01 0.126E+03 0.130E+02 -.142E+00 0.220E+00 -.267E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84207 9.52220 5.74564 0.016728 0.007553 0.003502
1.74896 9.72949 15.84886 0.001066 0.023454 0.020405
0.33167 9.71614 15.85514 -0.029893 0.046481 -0.000965
2.42132 9.52303 5.75366 0.002924 0.012523 0.022413
0.29319 10.75152 5.95180 -0.013969 0.005843 0.028041
2.45524 8.50151 15.73406 -0.023902 0.071387 0.014327
3.86800 10.98336 15.70728 0.007176 -0.050758 -0.032659
1.72036 8.29417 5.90810 -0.019864 -0.043024 0.022102
3.87202 8.51674 15.72704 0.004567 0.019482 -0.010941
1.71030 10.74833 5.92021 -0.012821 -0.020358 0.027371
0.30111 8.29380 5.91947 0.014658 0.019770 -0.008219
2.44953 10.96219 15.69005 -0.048209 -0.016972 -0.015412
3.83000 11.90729 6.31248 -0.018636 -0.015515 0.003941
1.74895 7.32756 15.34290 -0.012371 -0.064497 -0.024341
0.32388 12.08929 15.22146 -0.067728 0.001138 -0.058968
2.42966 7.13620 6.34315 -0.007492 -0.000767 0.003934
0.32986 7.31579 15.35210 -0.048880 -0.025553 0.006538
2.41179 11.90813 6.34345 -0.035635 -0.021931 -0.008612
3.84939 7.13841 6.34394 -0.023503 -0.015734 0.010893
1.73935 12.11090 15.24235 -0.002866 -0.051669 -0.015955
0.29310 12.95667 7.06386 -0.041522 -0.018106 -0.014980
2.45027 6.28382 14.67907 0.001213 -0.020928 -0.008050
3.85059 13.22894 14.69181 -0.033819 -0.012010 0.052514
1.72565 6.11713 7.04814 0.048863 0.011479 -0.010104
3.86886 6.29276 14.67541 -0.066938 0.002867 0.001539
1.70890 12.93895 7.03738 0.000195 -0.003974 -0.046431
0.30808 6.11330 7.04804 -0.009735 -0.030754 0.021756
2.44072 13.16462 14.59401 -0.041023 -0.000662 -0.011869
3.82749 13.79322 7.86882 -0.033586 0.009797 -0.007618
1.74024 5.42030 13.79115 0.009270 0.025141 0.020378
0.32028 13.96889 13.62327 -0.046108 0.035133 -0.011432
2.43432 5.30395 7.97953 0.024580 -0.026847 0.035360
0.32162 5.41671 13.79301 -0.046450 0.052778 0.047336
2.41839 13.80366 7.90528 0.000161 0.013770 -0.031619
3.85350 5.30640 7.98137 -0.021842 0.002051 -0.014834
1.73340 13.99978 13.66100 -0.034814 -0.025933 -0.028195
0.30193 14.57040 8.95180 0.006151 -0.005234 0.002980
2.44200 4.80853 12.71478 -0.000790 0.031957 0.042606
3.87378 14.75268 12.66614 -0.041327 0.020813 0.022602
1.73123 4.73613 9.08076 -0.042307 -0.004483 0.004590
3.86097 4.81162 12.71597 0.008885 0.010797 -0.009762
1.71790 14.49767 8.94668 -0.020466 0.022476 0.022238
0.31160 4.73225 9.08008 -0.009123 0.005868 0.012852
2.43336 14.66067 12.61496 -0.023893 -0.010396 -0.013215
3.86371 14.87672 10.11757 -0.058277 -0.067216 0.056281
1.73228 4.48036 11.52307 0.045421 -0.001166 0.006290
0.29920 15.03663 11.37376 0.020318 0.068028 0.002984
2.43807 4.45520 10.28660 -0.024097 -0.002860 -0.052359
0.31381 4.48345 11.52311 0.012155 -0.018653 -0.014236
2.43843 14.92330 10.10511 -0.016991 0.009116 -0.006604
3.85552 4.45609 10.28545 0.042573 -0.006323 0.047107
1.74110 15.05994 11.39416 -0.021302 0.007394 0.016106
8.09978 9.53025 5.78680 0.017005 -0.022908 -0.027105
5.99517 9.76120 15.85358 -0.059038 -0.028189 0.005791
4.57421 9.75387 15.84948 0.024239 0.020364 0.004025
6.67890 9.52785 5.76380 -0.016501 -0.027338 -0.011524
4.54629 10.75141 5.88133 -0.043929 0.006147 -0.009867
6.69549 8.52294 15.72287 0.004810 0.025998 0.025870
8.12322 10.97907 15.74440 -0.009885 -0.049802 -0.027008
5.97377 8.29974 5.91430 -0.025583 0.023794 -0.013518
8.11266 8.50994 15.74306 -0.023964 0.000555 0.010137
5.96898 10.75808 5.88037 -0.008928 -0.049702 -0.011455
4.55170 8.29539 5.90284 0.081906 0.017309 0.002591
6.69512 10.99803 15.74965 -0.043208 -0.010983 -0.066693
8.10135 11.93826 6.29823 -0.028818 0.013188 -0.029833
5.99148 7.35140 15.32532 -0.034636 0.010692 -0.007817
4.56677 12.17512 15.34239 -0.005268 -0.012808 -0.005314
6.68031 7.14206 6.35680 0.019541 0.016000 -0.011222
4.57313 7.34536 15.32852 0.058316 0.007223 -0.032789
6.67156 11.93189 6.27370 -0.004826 0.011791 0.003012
8.09891 7.14122 6.36247 -0.001395 0.017197 -0.009484
5.99090 12.19556 15.40612 -0.015838 0.008299 -0.054561
4.53105 12.94495 6.97239 -0.037186 -0.000192 0.011056
6.69299 6.29739 14.67412 0.070688 0.025196 0.020888
8.14128 13.29399 14.80534 -0.013259 0.051387 -0.012427
5.97546 6.12225 7.05484 -0.014804 -0.000955 0.002227
8.11050 6.29164 14.68160 -0.031908 0.061634 0.035169
5.95234 12.97026 6.92202 0.006791 0.007699 0.001938
4.55697 6.12217 7.05072 0.009027 -0.014418 0.010691
6.70440 13.32258 14.86535 0.022540 -0.007506 -0.013802
8.08681 13.93500 7.73781 -0.054389 -0.025088 -0.028862
5.98701 5.43466 13.78679 -0.029640 -0.006762 -0.003008
4.54173 14.25469 13.91553 -0.022547 -0.059692 -0.012129
6.68242 5.30438 7.98436 0.059566 0.003445 -0.007595
4.57018 5.43089 13.78641 -0.008512 -0.009577 -0.002260
6.65925 13.85667 7.77646 -0.002229 0.011733 -0.022038
8.10196 5.30174 7.98545 -0.050812 -0.018686 0.018851
6.02276 14.25876 13.93066 0.060602 -0.084874 -0.035481
4.55089 14.47808 8.89692 -0.051246 0.010152 -0.017429
6.69090 4.81875 12.71599 0.046511 -0.008584 -0.007217
8.09669 14.66454 12.65088 0.023010 0.047617 0.078489
5.97925 4.73882 9.08457 0.008126 -0.010009 -0.003100
8.11036 4.82216 12.71778 -0.056511 -0.031324 -0.040236
5.98041 14.37106 8.94274 -0.021913 0.052580 0.000030
4.56106 4.74004 9.08189 -0.042552 -0.022298 0.028083
6.69759 14.46452 12.65878 0.017709 -0.043455 -0.001069
8.08584 14.63728 10.13194 -0.012438 0.085225 0.042580
5.98323 4.48395 11.52518 -0.033783 -0.004807 -0.007013
4.59691 14.85902 11.39474 -0.026531 -0.107506 0.014115
6.68784 4.45772 10.28902 -0.029175 -0.011268 -0.013659
4.56399 4.48088 11.52374 0.045030 0.006848 -0.022752
6.69914 14.50021 10.17808 -0.049980 0.146087 -0.086646
8.10543 4.45801 10.29075 0.001983 -0.008581 -0.013747
6.00370 14.62082 11.42746 -0.001482 -0.026545 -0.034951
12.35008 9.52105 5.80888 -0.006911 -0.041783 -0.003058
10.24171 9.71303 15.90624 -0.028482 0.004418 -0.036392
8.82095 9.73689 15.88776 0.077906 -0.013368 -0.030871
10.93258 9.52448 5.80681 -0.004641 -0.031651 0.005612
8.80876 10.75593 5.93096 -0.025169 0.021527 -0.047495
10.94706 8.47670 15.79048 -0.031628 0.035407 -0.012517
12.37901 10.92286 15.72268 -0.050386 -0.054155 -0.020039
10.22484 8.29724 5.93940 -0.008415 0.011280 0.015289
12.36775 8.46845 15.79047 -0.001647 0.081311 0.018193
10.22797 10.75184 5.95671 -0.013153 -0.002274 -0.046416
8.80482 8.30188 5.93712 0.048857 -0.010340 -0.001921
10.95820 10.92819 15.72820 0.028841 -0.018879 0.001759
12.35503 11.91104 6.38366 -0.028111 -0.005722 -0.016819
10.23698 7.31814 15.36949 -0.054354 -0.004881 0.000634
8.84025 12.13303 15.35135 0.020431 0.032500 0.057918
10.93122 7.13380 6.36362 -0.016508 0.027829 -0.020121
8.81572 7.33398 15.35186 0.037842 -0.012611 -0.017806
10.93402 11.91594 6.37153 0.038577 0.065327 -0.035171
12.34948 7.12973 6.36123 -0.002444 0.037404 -0.028150
10.25199 12.08239 15.28921 0.023151 -0.004882 0.051238
8.80628 13.00553 6.91092 -0.003776 0.034118 0.014787
10.94127 6.27651 14.69887 0.036439 -0.005539 0.018402
12.36954 13.09529 14.60976 -0.024951 0.027568 0.033805
10.22442 6.11436 7.06074 0.022499 0.021083 -0.046018
12.36119 6.26997 14.70317 0.004119 -0.042443 -0.029157
10.22463 12.99326 6.97047 -0.036421 0.033260 -0.016034
8.80657 6.11953 7.05909 -0.012753 -0.028627 0.010879
10.97027 13.09211 14.59776 0.019284 -0.028709 0.055778
12.34148 13.90845 7.81467 -0.050137 0.030372 -0.019452
10.23412 5.43190 13.79484 0.015817 -0.018229 -0.003040
8.83895 14.08036 13.77280 -0.026596 0.103376 0.051098
10.93287 5.29543 7.98563 0.000916 -0.014332 -0.002183
8.81579 5.43369 13.79193 0.048642 -0.003843 0.012549
10.92280 13.92434 7.79161 -0.071598 -0.015370 0.022273
12.35191 5.29268 7.98353 -0.012070 -0.018508 0.004623
10.25399 13.99418 13.71453 -0.051998 0.030117 0.064428
8.75079 14.60447 8.85433 -0.033684 0.084347 -0.086770
10.93977 4.82349 12.71840 0.022476 0.005056 0.047598
12.35178 14.61361 12.64104 0.069626 -0.072916 -0.054684
10.22817 4.73241 9.08674 -0.005755 -0.008723 0.005022
12.35929 4.82311 12.71807 -0.003849 -0.006395 0.025869
10.21709 14.74257 8.79380 0.029408 -0.007100 -0.031993
8.80932 4.73453 9.08601 0.018863 0.004425 -0.036815
10.91280 14.61304 12.56912 0.068694 -0.139084 0.009996
12.32950 14.92978 10.12419 -0.020934 0.091565 0.017171
10.23300 4.49090 11.52821 -0.061116 -0.021268 -0.033312
8.75600 14.97161 11.35522 0.015229 -0.172657 0.055196
10.93641 4.45757 10.29202 0.021619 -0.009845 -0.032768
8.81406 4.48896 11.52646 0.036592 -0.004998 0.029842
10.90811 14.97074 10.07629 0.024518 -0.044395 0.018801
12.35449 4.45686 10.29115 0.036960 0.001441 -0.045293
10.20685 14.95598 11.34876 0.094046 0.046367 0.134944
16.59183 9.52321 5.79421 0.016667 -0.025551 0.009654
14.49993 9.70119 15.88161 -0.006645 0.056108 -0.001143
13.08202 9.69727 15.89941 0.001986 0.045073 -0.015544
15.17708 9.52121 5.80527 -0.010461 0.026752 0.006159
13.05628 10.74368 5.97239 0.017686 0.034627 0.001878
15.20682 8.47253 15.76851 -0.092959 0.025475 -0.003397
16.62507 10.93515 15.67448 0.022377 0.008192 -0.041566
14.47409 8.29159 5.93267 -0.068458 -0.042410 0.030959
16.62486 8.48145 15.75335 0.052491 -0.001164 0.021665
14.47178 10.74604 5.97963 -0.010401 0.045513 -0.002077
13.05528 8.29107 5.93681 0.005677 0.020353 0.006428
15.20636 10.92760 15.68117 -0.069504 0.003517 0.034896
16.59078 11.90775 6.40468 -0.018012 -0.021112 -0.006045
14.49350 7.30296 15.37392 0.045853 0.011143 0.000616
13.08560 12.07203 15.27060 -0.011565 -0.047931 0.026887
15.18116 7.12892 6.35434 -0.020907 0.030079 -0.012775
13.07276 7.30232 15.37937 -0.004316 0.002904 0.013304
15.17413 11.90689 6.41620 0.019778 -0.002154 0.009170
16.59907 7.13252 6.35088 -0.018060 -0.007928 -0.004692
14.50390 12.07557 15.24324 -0.020363 0.074360 0.005866
13.06062 12.96691 7.01821 -0.007969 0.000336 -0.044356
15.19828 6.26529 14.69867 0.029580 0.003957 -0.001324
16.61644 13.10734 14.51901 0.000352 -0.005375 0.025500
14.47544 6.10790 7.05334 0.028217 0.013715 -0.036793
16.61849 6.26812 14.69365 0.006805 0.000995 -0.016984
14.47333 12.96531 7.06146 0.040976 -0.020565 0.017990
13.05768 6.10806 7.05523 -0.019965 -0.006598 -0.021040
15.20431 13.10813 14.54041 0.027177 0.033857 0.011351
16.59615 13.86785 7.91904 0.000497 0.015933 0.038643
14.48703 5.42248 13.79572 0.004049 -0.014681 0.010761
13.06628 14.02689 13.74766 -0.005045 -0.008606 0.031749
15.18402 5.29276 7.98036 0.028224 -0.026379 0.012944
13.06699 5.42497 13.79787 0.010531 -0.011952 0.002806
15.17964 13.88279 7.91340 -0.030034 -0.003096 -0.030588
16.60388 5.29614 7.97811 -0.009414 -0.034654 0.052167
14.50245 13.98302 13.66970 0.036686 0.008525 -0.040993
13.03583 14.61986 8.87912 -0.019022 -0.008082 -0.015664
15.19120 4.81836 12.71441 -0.024553 0.002412 0.100857
16.60891 14.62554 12.56808 0.013393 0.040501 0.038322
14.47883 4.72809 9.08204 0.027235 -0.001716 0.015926
16.61006 4.81345 12.71515 0.028255 0.001763 0.047291
14.47572 14.62866 8.90864 -0.027167 0.016571 -0.061623
13.05971 4.72866 9.08318 0.004345 -0.018556 0.042050
15.19611 14.61603 12.59193 -0.046866 0.026754 -0.016592
16.60172 15.05589 10.11606 0.002385 -0.002650 -0.017324
14.48229 4.48976 11.52489 0.010562 -0.028704 -0.049709
13.04765 14.97065 11.41198 -0.006912 0.003037 -0.003423
15.18761 4.45377 10.28802 -0.031200 0.009596 -0.024555
13.06376 4.49098 11.52593 -0.015526 -0.008655 0.012448
15.15361 15.18049 10.09785 0.021205 -0.059884 0.006188
16.60574 4.45420 10.28728 0.029545 0.007227 -0.067283
14.47899 15.06676 11.41857 -0.079664 0.101272 -0.007401
7.48900 17.92551 9.13315 0.118756 -0.174894 0.054791
9.71624 18.29829 9.57988 0.094302 0.028217 -0.003467
8.32270 17.19700 11.26473 0.141420 -0.261157 0.059630
4.15462 15.89743 15.14921 0.044831 0.060765 -0.067049
8.26242 16.86565 13.57594 0.178309 0.040441 -0.023158
6.20061 18.07281 13.04708 0.125180 -0.062510 0.083025
3.41961 17.00667 9.80247 -0.041273 -0.008194 0.015365
5.14203 18.63838 9.14438 0.139740 -0.043324 0.035871
4.46166 18.87005 11.42874 -0.026137 0.048835 -0.077813
5.63897 16.79434 10.90768 -0.050965 0.021614 0.056818
4.02224 16.88612 13.05210 -0.005493 0.080283 0.119471
10.65832 16.72300 12.37453 0.011505 0.129448 0.079007
11.85483 17.00623 10.00732 0.060307 -0.165307 0.019091
2.12322 17.15543 11.77452 0.084650 0.031135 -0.075550
8.16567 16.18243 7.47809 0.009829 -0.005858 0.028806
5.71827 16.32781 8.19348 -0.053799 0.134380 -0.005255
10.39911 16.68147 7.86864 -0.034446 0.032265 0.072993
12.82113 16.34131 7.74592 -0.085013 -0.009080 -0.015604
6.43294 16.15202 15.00002 0.048311 -0.019628 -0.073880
13.30426 16.94973 11.95185 -0.057341 0.035146 0.033082
9.88663 15.67192 14.89148 0.100731 0.028364 -0.013823
12.43864 16.07182 14.19830 0.080927 -0.074716 -0.100032
7.88941 14.88622 16.21674 0.153467 0.046396 -0.047914
14.29603 17.20125 9.62693 -0.000615 -0.060410 -0.008933
-----------------------------------------------------------------------------------
total drift: 0.071301 0.074335 0.069062
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2067.1082548089 eV
energy without entropy= -2067.1093380722 energy(sigma->0) = -2067.10861590
d Force = 0.2450076E-01[ 0.186E-01, 0.304E-01] d Energy = 0.2460309E-01-0.102E-03
d Force = 0.1499909E+02[ 0.151E+02, 0.149E+02] d Ewald = 0.1499911E+02-0.223E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.024603 1 .order -0.024501 -0.030374 -0.018628
(g-gl).g = 0.112E+00 g.g = 0.117E+00 gl.gl = 0.913E-01
g(Force) = 0.117E+00 g(Stress)= 0.000E+00 ortho = 0.350E-02
gamma = 1.23026
trial = 0.25104
opt step = 0.60466 (harmonic = 0.64918) maximal distance =0.03901364
next E = -2067.121661 (d E = -0.03801)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 51( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.1844309E-02 (-0.1380556E+01)
number of electron 1023.9999538 magnetization
augmentation part 87.8317376 magnetization
free energy = -0.206711009377E+04 energy without entropy= -0.206711438657E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 51( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.3964446E-01 (-0.2237808E-01)
number of electron 1023.9999538 magnetization
augmentation part 87.8192540 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1993
0.1993
free energy = -0.206714973824E+04 energy without entropy= -0.206715360891E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 51( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.2380010E-01 (-0.6093987E-02)
number of electron 1023.9999538 magnetization
augmentation part 87.8352550 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4798
0.8026 0.1569
free energy = -0.206712593813E+04 energy without entropy= -0.206712938461E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 51( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.2574583E-02 (-0.2257365E-02)
number of electron 1023.9999537 magnetization
augmentation part 87.8304184 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5517
1.3062 0.2052 0.1437
free energy = -0.206712851272E+04 energy without entropy= -0.206713283206E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 51( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.2138544E-02 (-0.2820580E-02)
number of electron 1023.9999538 magnetization
augmentation part 87.8246696 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5607
1.5997 0.3600 0.1622 0.1207
free energy = -0.206712637417E+04 energy without entropy= -0.206713169751E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 51( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.2161974E-02 (-0.1712644E-02)
number of electron 1023.9999537 magnetization
augmentation part 87.8289613 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7116
2.1724 0.8991 0.2236 0.1524 0.1102
free energy = -0.206712421220E+04 energy without entropy= -0.206712701315E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 51( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.8277218E-04 (-0.5805807E-03)
number of electron 1023.9999538 magnetization
augmentation part 87.8360929 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6608
2.3069 0.9641 0.2427 0.1906 0.1502 0.1101
free energy = -0.206712429497E+04 energy without entropy= -0.206712805481E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 51( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.1307809E-02 (-0.2558074E-03)
number of electron 1023.9999537 magnetization
augmentation part 87.8336482 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6055
2.3199 0.9603 0.3130 0.2280 0.1096 0.1578 0.1501
free energy = -0.206712298716E+04 energy without entropy= -0.206712697330E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 51( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) : 0.1115449E-03 (-0.5706749E-04)
number of electron 1023.9999538 magnetization
augmentation part 87.8312253 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6302
2.3395 0.9327 0.9327 0.2452 0.1978 0.1522 0.1095 0.1320
free energy = -0.206712287562E+04 energy without entropy= -0.206712641489E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 51( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.2393314E-04 (-0.3001300E-04)
number of electron 1023.9999538 magnetization
augmentation part 87.8266154 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6372
2.3841 1.1591 1.1591 0.2498 0.2252 0.1726 0.1514 0.1096 0.1239
free energy = -0.206712289955E+04 energy without entropy= -0.206712650114E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 51( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) : 0.6147561E-04 (-0.2034083E-04)
number of electron 1023.9999538 magnetization
augmentation part 87.8271479 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6305
2.4044 1.2393 1.2393 0.4156 0.2577 0.2071 0.1619 0.1495 0.1094 0.1210
free energy = -0.206712283807E+04 energy without entropy= -0.206712668581E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 51( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.1066968E-05 (-0.7857915E-05)
number of electron 1023.9999538 magnetization
augmentation part 87.8271479 magnetization
free energy = -0.206712283914E+04 energy without entropy= -0.206712642496E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
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231 -70.3425 232 -70.0636
E-fermi : -2.2640 XC(G=0): -2.7052 alpha+bet : -2.4308
Fermi energy: -2.2639937012
k-point 1 : 0.0000 0.0000 0.0000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 515.47584 515.47584 515.47584
Ewald 291251.46649-87026.99399 57318.09695 -807.64065 1656.50609 -640.17539
Hartree290410.29663-69271.06576 76991.84196 -683.72764 1505.57156 -591.62519
E(xc) -3999.84197 -4045.42962 -4058.24316 -0.54857 1.92946 -0.84989
Local ************143727.56924************ 1479.37318 -3139.85632 1237.60217
n-local -527.79745 -584.87091 -521.18691 -4.69902 -19.45498 -0.60306
augment 1000.50854 1038.38312 1022.02251 6.66220 4.35508 1.90566
Kinetic 14847.31982 15622.33868 15738.38328 14.68695 -7.30887 -3.76982
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 60.6566740 -24.5933954 -24.8210584 4.1064415 1.7420197 2.4844875
in kB 8.6615640 -3.5118521 -3.5443616 0.5863857 0.2487544 0.3547763
external PRESSURE = 0.5351168 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 11220.00
direct lattice vectors reciprocal lattice vectors
17.000000000 0.000000000 0.000000000 0.058823529 0.000000000 0.000000000
0.000000000 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000
0.000000000 0.000000000 22.000000000 0.000000000 0.000000000 0.045454545
length of vectors
17.000000000 30.000000000 22.000000000 0.058823529 0.033333333 0.045454545
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.504E+00 0.472E+03 0.393E+02 -.416E+00 -.472E+03 -.393E+02 -.448E-01 0.254E+00 -.130E-02 0.169E-03 -.153E-02 0.127E-03
-.741E+00 0.469E+03 -.501E+02 0.793E+00 -.469E+03 0.501E+02 -.440E-01 0.212E+00 -.488E-01 0.771E-03 -.223E-02 -.471E-03
-.107E+03 -.309E+03 0.888E+02 0.108E+03 0.309E+03 -.886E+02 -.754E+00 -.335E+00 -.159E+00 0.128E-01 0.883E-02 -.359E-02
-.166E+01 0.471E+03 0.394E+02 0.158E+01 -.471E+03 -.394E+02 0.452E-01 0.226E+00 0.220E-01 0.569E-03 -.150E-02 -.271E-03
-.139E+03 -.246E+03 -.614E+02 0.141E+03 0.244E+03 0.610E+02 -.169E+01 0.184E+01 0.408E+00 0.131E-01 0.604E-02 -.104E-01
0.119E+01 -.132E+04 0.524E+03 -.119E+01 0.132E+04 -.524E+03 0.125E+00 0.256E+01 -.735E+00 -.113E+00 0.346E-01 0.221E-02
-.193E+03 -.148E+04 0.288E+03 0.191E+03 0.147E+04 -.289E+03 0.192E+01 0.727E+01 0.770E+00 0.138E-01 0.217E-01 0.112E-02
-.745E+02 -.120E+04 -.762E+02 0.752E+02 0.120E+04 0.763E+02 -.551E+00 -.152E+01 0.702E-01 -.575E-01 0.270E-01 -.129E-01
0.367E+03 -.840E+03 -.107E+04 -.362E+03 0.840E+03 0.106E+04 -.571E+01 -.969E-01 0.713E+01 -.283E-01 0.236E-01 -.281E-01
-.120E+03 -.119E+04 -.654E+03 0.119E+03 0.119E+04 0.653E+03 0.739E+00 -.269E+00 0.507E+00 -.659E-01 0.362E-01 -.220E-01
-.584E+00 -.141E+04 -.547E+03 -.137E+01 0.140E+04 0.545E+03 0.216E+01 0.535E+01 0.278E+01 -.114E+00 0.545E-01 -.632E-01
0.440E+03 -.109E+04 0.541E+03 -.436E+03 0.109E+04 -.537E+03 -.340E+01 -.125E+01 -.439E+01 0.265E-01 0.716E-01 0.232E-01
0.198E+03 -.141E+04 0.603E+03 -.197E+03 0.140E+04 -.597E+03 -.918E+00 0.837E+01 -.564E+01 -.939E-01 0.105E-02 0.651E-01
0.270E+03 -.153E+04 -.132E+03 -.268E+03 0.152E+04 0.130E+03 -.262E+01 0.838E+01 0.193E+01 -.278E-01 -.140E-01 -.481E-01
0.434E+02 -.944E+03 0.557E+02 -.444E+02 0.948E+03 -.549E+02 0.108E+01 -.408E+01 -.710E+00 -.123E+00 0.907E-01 -.195E-01
0.323E+03 -.110E+04 -.586E+03 -.322E+03 0.110E+04 0.586E+03 -.536E+00 -.107E+01 0.442E+00 -.838E-02 0.672E-01 -.694E-01
-.179E+03 -.125E+04 -.399E+03 0.179E+03 0.125E+04 0.398E+03 0.275E-01 0.290E+01 0.102E+01 0.164E-01 0.247E-01 -.616E-01
-.180E+03 -.128E+04 0.210E+03 0.181E+03 0.128E+04 -.210E+03 -.128E+01 0.104E+01 -.126E+00 0.338E-01 0.121E-01 -.195E-02
0.512E+03 -.123E+04 -.212E+03 -.504E+03 0.123E+04 0.210E+03 -.749E+01 0.190E+01 0.211E+01 0.710E-01 0.361E-01 -.453E-01
0.412E+02 -.862E+03 0.105E+04 -.403E+02 0.863E+03 -.104E+04 -.911E+00 -.993E+00 -.590E+01 -.402E-01 -.464E-02 -.131E-01
0.221E+03 -.878E+03 0.934E+03 -.219E+03 0.881E+03 -.930E+03 -.210E+01 -.250E+01 -.458E+01 -.829E-01 0.472E-01 0.341E-01
-.130E+03 -.103E+04 0.914E+03 0.130E+03 0.103E+04 -.910E+03 0.598E-01 0.313E+00 -.369E+01 0.169E-01 0.454E-02 -.282E-02
-.270E+03 -.100E+04 0.958E+03 0.267E+03 0.100E+04 -.951E+03 0.318E+01 -.427E+00 -.743E+01 0.291E-01 0.999E-02 0.158E-01
0.815E+02 -.957E+03 -.967E+03 -.817E+02 0.955E+03 0.966E+03 0.304E+00 0.132E+01 0.949E+00 -.709E-01 0.211E-01 -.374E-02
-.358E+03 -.133E+04 -.386E+03 0.355E+03 0.133E+04 0.382E+03 0.340E+01 0.397E+01 0.388E+01 0.234E-01 0.246E-01 -.506E-01
-.245E+03 -.882E+03 -.103E+04 0.243E+03 0.881E+03 0.103E+04 0.253E+01 0.890E+00 0.356E+01 -.167E-01 -.105E-01 0.178E-01
-.315E+03 -.103E+04 -.930E+03 0.311E+03 0.103E+04 0.923E+03 0.395E+01 0.187E+01 0.694E+01 0.328E-01 0.100E-01 -.182E-01
-.509E+02 -.570E+03 -.124E+04 0.514E+02 0.572E+03 0.124E+04 -.357E+00 -.188E+01 0.745E+01 -.366E-01 -.141E-01 0.309E-01
-.392E+03 -.132E+04 0.343E+03 0.385E+03 0.131E+04 -.342E+03 0.702E+01 0.331E+01 -.147E+01 0.219E-01 0.137E-01 0.111E-01
-----------------------------------------------------------------------------------------------
-.293E+00 -.126E+03 -.124E+02 -.301E-11 0.978E-11 0.148E-11 0.954E+00 0.126E+03 0.130E+02 -.584E+00 0.521E+00 -.575E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84218 9.52267 5.74749 0.034192 0.014932 -0.003946
1.74990 9.72823 15.85148 -0.110950 0.076931 0.009139
0.33053 9.71573 15.85698 0.104686 0.006914 -0.005354
2.42173 9.52420 5.75500 -0.014631 -0.065365 0.027497
0.29277 10.75125 5.95397 -0.003279 -0.013459 0.026005
2.45516 8.50165 15.73417 0.001567 0.010078 0.011485
3.86727 10.98330 15.70749 0.012673 -0.013657 -0.038924
1.72015 8.29427 5.90875 0.001686 0.005324 0.012420
3.87193 8.51659 15.72580 0.031322 0.074218 0.012960
1.71040 10.74791 5.92265 -0.050493 0.011799 0.032941
0.30097 8.29492 5.91990 0.018874 -0.062899 0.006138
2.44823 10.96185 15.69118 0.023779 -0.052465 -0.010175
3.82996 11.90693 6.31365 -0.068647 0.009969 0.016658
1.74938 7.32697 15.34285 -0.063139 -0.025767 -0.002278
0.32317 12.08827 15.21999 0.012725 -0.032460 -0.039981
2.42984 7.13639 6.34332 -0.021882 -0.003751 0.004411
0.32904 7.31528 15.35260 0.071939 -0.046956 0.004317
2.41109 11.90768 6.34651 -0.010222 -0.026897 -0.027488
3.84906 7.13811 6.34450 0.040467 0.012925 0.005505
1.74002 12.10853 15.24073 -0.090114 0.000357 -0.027195
0.29240 12.95591 7.06631 -0.035945 0.005343 -0.006860
2.45039 6.28419 14.67958 0.017250 -0.047960 -0.034310
3.84867 13.23180 14.69604 -0.005979 -0.022957 -0.011254
1.72562 6.11728 7.04755 0.059230 -0.027596 0.031658
3.86836 6.29354 14.67578 0.000665 -0.001061 -0.009502
1.70846 12.93907 7.03907 -0.023265 -0.009439 -0.063901
0.30816 6.11256 7.04791 -0.024120 -0.002747 0.004489
2.44027 13.16319 14.59233 -0.040313 -0.032279 0.032059
3.82594 13.79542 7.86811 -0.018984 -0.016803 -0.034457
1.74153 5.42028 13.79071 -0.082335 0.037916 0.048906
0.32002 13.96685 13.62103 -0.042275 0.008334 0.027786
2.43441 5.30334 7.98008 0.014019 -0.002973 0.008502
0.32094 5.41645 13.79364 0.081823 0.031417 0.021413
2.41754 13.80673 7.90305 -0.017357 0.028920 0.027947
3.85362 5.30619 7.98147 -0.025492 -0.025866 0.025114
1.73341 13.99456 13.65722 -0.053172 0.015914 -0.024607
0.30101 14.57241 8.95122 0.009006 0.008678 0.035924
2.44195 4.80869 12.71448 0.027811 0.039640 0.077290
3.87198 14.75079 12.66673 -0.061820 0.057457 0.006318
1.73107 4.73569 9.08157 -0.033397 0.005716 -0.020850
3.86058 4.81238 12.71637 0.049528 -0.000507 -0.033053
1.71674 14.50102 8.94579 -0.003138 0.000633 -0.001083
0.31136 4.73235 9.08029 0.007083 0.003028 0.009954
2.43274 14.65785 12.61398 -0.026732 -0.018046 -0.019454
3.86141 14.87859 10.11820 -0.031096 -0.077877 0.021531
1.73282 4.47994 11.52388 -0.006079 -0.008801 -0.030701
0.29860 15.03951 11.37427 0.011929 0.063970 0.003910
2.43776 4.45468 10.28714 -0.010138 -0.004191 -0.038031
0.31368 4.48286 11.52371 0.062812 -0.021826 -0.043923
2.43695 14.92437 10.10476 -0.041118 0.024023 0.014762
3.85539 4.45548 10.28697 0.027733 0.000155 -0.030918
1.73993 15.06379 11.39475 0.006319 -0.020634 0.002743
8.09999 9.53007 5.78713 0.030516 -0.023094 -0.031363
5.99403 9.76104 15.85456 0.019614 0.012862 -0.001389
4.57411 9.75468 15.85019 -0.015260 -0.030654 -0.007481
6.67949 9.52817 5.76385 -0.044836 -0.015658 -0.010282
4.54610 10.75204 5.88254 -0.020179 -0.027409 -0.019036
6.69654 8.52383 15.72208 -0.101774 -0.017038 0.021002
8.12200 10.97947 15.74446 0.057094 -0.058697 -0.036484
5.97343 8.30064 5.91475 0.042570 0.001456 -0.005893
8.11196 8.50967 15.74173 0.084714 0.037488 0.021682
5.96917 10.75849 5.88043 -0.014898 -0.056875 -0.011643
4.55296 8.29616 5.90383 -0.012127 -0.018426 0.013590
6.69501 10.99834 15.75035 -0.102654 -0.020248 -0.079707
8.10128 11.93864 6.29515 -0.022400 0.011399 -0.019978
5.99031 7.35205 15.32417 0.120993 0.033005 -0.000083
4.56580 12.17558 15.34163 -0.014915 -0.028456 0.021614
6.68102 7.14270 6.35709 -0.061532 -0.004632 0.004351
4.57476 7.34664 15.32774 -0.071048 -0.030750 -0.046150
6.67156 11.93224 6.27309 -0.002923 0.006782 -0.003948
8.09848 7.14164 6.36277 0.049819 -0.007222 0.003593
5.99022 12.19528 15.40387 -0.005311 0.019427 -0.031555
4.52964 12.94497 6.97259 0.005971 0.025227 0.025083
6.69442 6.29815 14.67351 -0.098095 0.028453 0.015621
8.14033 13.29529 14.80542 -0.001747 0.038474 -0.009639
5.97467 6.12208 7.05540 0.084486 0.027626 -0.018707
8.10869 6.29276 14.68147 0.150150 0.006000 -0.011022
5.95176 12.97003 6.92215 -0.026380 0.014078 0.005178
4.55775 6.12157 7.05139 -0.058981 0.011298 -0.009897
6.70318 13.32302 14.86426 0.012024 -0.021515 -0.025860
8.08520 13.93238 7.73677 -0.050651 -0.002015 -0.043110
5.98558 5.43545 13.78635 0.117132 -0.007540 -0.003976
4.53890 14.25789 13.91762 0.014113 -0.088670 0.004558
6.68342 5.30433 7.98433 -0.035059 -0.008079 0.012830
4.57100 5.43159 13.78639 -0.114496 0.001049 0.006093
6.65796 13.85630 7.77612 -0.006056 0.004516 -0.011572
8.10111 5.30139 7.98579 0.039739 0.003551 -0.012560
6.02065 14.25931 13.93058 0.064574 -0.079581 -0.030977
4.54843 14.47931 8.89654 -0.028698 0.039482 0.001393
6.69165 4.81899 12.71589 -0.097439 -0.012046 -0.026103
8.09634 14.66303 12.65075 -0.016675 0.047158 0.066172
5.97949 4.73835 9.08481 -0.001454 -0.003432 -0.020922
8.10853 4.82168 12.71680 0.104357 0.006974 0.034801
5.97811 14.37371 8.94191 -0.029461 0.042380 -0.044403
4.56079 4.73915 9.08282 -0.030556 -0.009572 0.011141
6.69587 14.46600 12.65938 0.041812 -0.059962 -0.037207
8.08351 14.63739 10.12990 -0.034397 0.062907 0.013382
5.98163 4.48366 11.52505 0.071836 0.001264 0.002346
4.59439 14.85902 11.39535 0.002508 -0.092431 0.033851
6.68802 4.45721 10.28891 -0.084876 -0.011700 0.005366
4.56391 4.48092 11.52364 0.011491 0.010772 0.040145
6.69551 14.50475 10.17629 -0.006385 0.130121 -0.040268
8.10424 4.45774 10.29047 0.113688 -0.005015 -0.003109
6.00139 14.62136 11.42725 0.011230 -0.006352 -0.029722
12.34946 9.52102 5.80917 0.038324 -0.003069 -0.001207
10.24077 9.71238 15.90300 0.074515 0.006841 -0.022077
8.82176 9.73747 15.88740 -0.019960 -0.051443 -0.051104
10.93288 9.52420 5.80743 -0.034343 -0.001407 0.002672
8.80935 10.75547 5.92980 -0.050160 0.054225 -0.043260
10.94798 8.47565 15.78962 -0.108235 0.053181 -0.014974
12.37822 10.92307 15.72076 0.012833 -0.089213 -0.019815
10.22486 8.29755 5.93957 -0.010340 -0.012635 0.021068
12.36817 8.46769 15.79042 0.012065 0.071518 0.003968
10.22816 10.75216 5.95644 0.019028 -0.009813 -0.056258
8.80519 8.30184 5.93790 0.030349 0.000981 -0.010041
10.95883 10.92732 15.72454 -0.071016 0.005878 0.010236
12.35430 11.91166 6.38280 0.044020 0.022418 -0.009298
10.23574 7.31722 15.36955 0.089115 -0.015713 -0.018991
8.83962 12.13266 15.34973 -0.016331 0.055853 0.063319
10.93073 7.13349 6.36293 0.025096 0.035607 -0.018213
8.81721 7.33387 15.35037 -0.112575 0.022648 0.007131
10.93509 11.91736 6.36886 -0.059289 0.045951 -0.039914
12.34976 7.12973 6.36050 -0.034354 0.029347 -0.021529
10.25065 12.08279 15.28800 0.078887 -0.073837 0.085544
8.80633 13.00668 6.90718 -0.057090 0.015185 0.014779
10.94183 6.27555 14.69870 -0.023829 -0.004918 0.015058
12.36808 13.09767 14.61056 0.030014 -0.050833 0.106132
10.22451 6.11416 7.06033 0.015173 0.008224 -0.032264
12.36129 6.26874 14.70279 0.008555 -0.021308 -0.002840
10.22365 12.99492 6.96552 0.027962 0.048892 0.020306
8.80682 6.11920 7.05914 -0.047850 -0.020861 0.009311
10.97011 13.09337 14.60085 -0.026154 0.015018 0.014674
12.34117 13.91014 7.81315 -0.044434 0.006214 -0.024514
10.23346 5.43113 13.79360 0.087274 0.025124 0.068099
8.83922 14.08462 13.77582 -0.073443 0.083644 0.046052
10.93291 5.29523 7.98597 0.006474 0.000564 -0.026231
8.81704 5.43373 13.79205 -0.119095 -0.016372 -0.025929
10.92175 13.92446 7.78972 -0.073688 -0.022702 -0.009312
12.35229 5.29287 7.98289 -0.041996 -0.054530 0.057115
10.25327 13.99676 13.71804 -0.001187 0.017179 0.056522
8.74881 14.60294 8.85129 -0.036012 0.101669 -0.048390
10.94029 4.82361 12.71898 -0.049380 -0.031414 -0.029373
12.35117 14.61597 12.64324 0.068827 -0.101286 -0.051936
10.22754 4.73255 9.08677 0.067312 -0.015237 0.025158
12.35876 4.82236 12.71817 0.035856 0.008432 0.061611
10.21506 14.73914 8.79265 0.026523 0.002149 -0.024443
8.81001 4.73472 9.08561 -0.069890 -0.010801 0.004562
10.91238 14.60463 12.56709 0.069005 -0.063438 0.080747
12.32619 14.92499 10.12521 0.044086 0.090061 0.001387
10.23144 4.49059 11.52809 0.082679 -0.012528 -0.003004
8.75504 14.96059 11.35299 0.071380 -0.114821 0.131548
10.93706 4.45726 10.29248 -0.043356 -0.001619 -0.061911
8.81510 4.48875 11.52676 -0.106612 -0.010774 -0.018393
10.90519 14.96507 10.07520 0.050205 -0.024611 0.054170
12.35475 4.45686 10.29084 0.036332 -0.002301 0.011010
10.20620 14.94855 11.34890 0.053531 0.059231 0.087005
16.59111 9.52252 5.79533 0.034623 0.058108 0.012318
14.50091 9.70044 15.87996 -0.103390 0.032713 0.014910
13.08206 9.69707 15.89850 0.013309 0.050014 -0.025126
15.17700 9.52213 5.80681 -0.059702 -0.028521 0.000433
13.05600 10.74470 5.97280 -0.026087 -0.022714 -0.007473
15.20554 8.47070 15.76793 0.074713 0.074955 0.008359
16.62629 10.93407 15.67397 -0.108722 0.034624 -0.039452
14.47348 8.29129 5.93276 -0.037221 0.016696 0.021715
16.62688 8.48001 15.75409 -0.136616 0.036218 0.032673
14.47049 10.74641 5.98106 0.049756 0.063517 0.001144
13.05523 8.29168 5.93659 -0.008767 -0.012583 0.014060
15.20521 10.92649 15.68060 0.038139 0.052212 0.022168
16.59060 11.90714 6.40768 -0.045672 -0.030698 -0.017243
14.49506 7.30183 15.37378 -0.067595 -0.011723 -0.003841
13.08545 12.07224 15.27022 -0.047298 -0.004036 0.007940
15.18090 7.12902 6.35339 -0.012619 0.000392 0.008944
13.07306 7.30102 15.37919 0.016500 0.018903 0.020024
15.17346 11.90729 6.41797 0.038471 -0.020335 0.010054
16.59894 7.13249 6.35077 -0.006844 -0.001002 -0.007468
14.50372 12.07621 15.24435 -0.041215 0.040394 0.007289
13.06085 12.96738 7.01743 -0.041271 0.018012 -0.040617
15.19792 6.26383 14.69901 0.127271 -0.001969 0.002550
16.61656 13.10636 14.51902 -0.055153 0.027410 -0.013087
14.47563 6.10744 7.05251 0.016024 0.003206 -0.020993
16.61991 6.26738 14.69412 -0.122375 -0.005283 -0.014566
14.47315 12.96581 7.06322 0.026474 -0.035938 0.003932
13.05740 6.10745 7.05489 0.015611 0.025314 -0.050483
15.20347 13.10897 14.54186 0.084691 0.047410 -0.003480
16.59507 13.86852 7.92034 -0.005261 -0.004490 0.021932
14.48747 5.42052 13.79633 -0.038475 0.008733 0.038653
13.06464 14.03158 13.75188 0.047900 -0.005322 -0.009521
15.18403 5.29209 7.98072 0.038703 0.008818 -0.041053
13.06705 5.42372 13.79849 0.015083 -0.031172 -0.023359
15.17844 13.88266 7.91558 -0.002852 0.011923 -0.034921
16.60364 5.29574 7.97806 0.005124 -0.035693 0.054065
14.50227 13.98456 13.67073 0.030983 -0.005100 -0.019193
13.03521 14.61777 8.88051 -0.067467 0.009056 0.001945
15.19091 4.81774 12.71599 0.044655 -0.035258 0.009220
16.60926 14.62618 12.56885 -0.034845 0.047397 0.004094
14.47982 4.72828 9.08172 -0.045976 -0.020127 0.060402
16.61138 4.81248 12.71534 -0.075986 0.017362 0.085309
14.47517 14.62952 8.91080 -0.032719 -0.000711 -0.096747
13.05964 4.72843 9.08364 0.041896 0.002875 -0.008664
15.19572 14.61650 12.59292 -0.043988 0.039614 -0.018007
16.60132 15.05757 10.11641 -0.010681 -0.006615 -0.024548
14.48279 4.48966 11.52435 -0.033193 -0.018500 0.040072
13.04633 14.96605 11.41246 -0.024800 -0.006120 -0.034426
15.18712 4.45403 10.28848 0.042102 0.010575 -0.064040
13.06361 4.49101 11.52706 0.008102 -0.022351 -0.062184
15.15352 15.18037 10.09791 0.002518 -0.036763 0.041765
16.60652 4.45431 10.28710 -0.031242 0.001814 -0.032404
14.47722 15.06995 11.41922 -0.033982 0.060455 0.005024
7.49761 17.92541 9.13889 0.011960 -0.161703 0.013133
9.72018 18.30394 9.58120 0.121831 0.023368 0.005570
8.33078 17.18596 11.26047 0.154341 -0.293971 0.128038
4.16248 15.90476 15.15071 -0.017366 0.057052 -0.099444
8.26883 16.86858 13.57361 0.199586 0.036643 -0.026174
6.20202 18.07591 13.05193 0.100877 -0.107197 0.037279
3.42196 17.01035 9.80060 -0.013514 -0.010845 -0.016598
5.14667 18.64134 9.14399 0.146810 -0.053706 0.050551
4.46765 18.87574 11.43099 -0.001853 0.020406 -0.060925
5.64115 16.79750 10.90854 -0.044733 0.025971 0.074118
4.01659 16.88939 13.04902 0.036662 0.084939 0.131047
10.66551 16.71353 12.38356 0.008902 0.106543 0.061177
11.85454 17.00274 10.01709 0.042384 -0.173558 -0.024805
2.12367 17.16032 11.76048 0.072107 0.043643 -0.049763
8.16400 16.18690 7.48176 0.010162 -0.037525 0.029447
5.71473 16.33061 8.19412 -0.044699 0.167003 0.007356
10.39357 16.68170 7.87223 -0.013087 0.045360 0.069071
12.80578 16.33538 7.74278 -0.070407 -0.017174 -0.003750
6.43263 16.15460 14.99178 0.109786 -0.016414 -0.031524
13.32107 16.94072 11.94784 -0.100560 0.077649 0.069100
9.89589 15.67502 14.89714 0.104456 0.028109 -0.084945
12.46146 16.07165 14.20638 -0.001145 -0.077690 -0.147587
7.89759 14.88973 16.21029 0.122214 0.086289 -0.030012
14.28950 17.19867 9.60951 0.027675 -0.063472 -0.003706
-----------------------------------------------------------------------------------
total drift: 0.076819 0.062806 0.072364
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2067.1228391414 eV
energy without entropy= -2067.1264249563 energy(sigma->0) = -2067.12403441
d Force = 0.1438805E-01[ 0.254E-02, 0.262E-01] d Energy = 0.1458433E-01-0.196E-03
d Force = 0.2157768E+02[ 0.218E+02, 0.213E+02] d Ewald = 0.2157776E+02-0.810E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 52( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.1584165E-01 (-0.5680318E+00)
number of electron 1023.9999544 magnetization
augmentation part 87.8365806 magnetization
free energy = -0.206713867972E+04 energy without entropy= -0.206714530592E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 52( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.1524654E-01 (-0.9014114E-02)
number of electron 1023.9999544 magnetization
augmentation part 87.8143541 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2043
0.2043
free energy = -0.206715392626E+04 energy without entropy= -0.206716115977E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 52( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.8703983E-02 (-0.2214664E-02)
number of electron 1023.9999544 magnetization
augmentation part 87.8310906 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5087
0.8639 0.1536
free energy = -0.206714522228E+04 energy without entropy= -0.206715130390E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 52( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.1010194E-02 (-0.8275844E-03)
number of electron 1023.9999544 magnetization
augmentation part 87.8362257 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5598
1.3293 0.2067 0.1433
free energy = -0.206714623247E+04 energy without entropy= -0.206715280238E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 52( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.1109051E-02 (-0.9778784E-03)
number of electron 1023.9999544 magnetization
augmentation part 87.8327875 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5819
1.6394 0.4038 0.1607 0.1238
free energy = -0.206714512342E+04 energy without entropy= -0.206715217237E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 52( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.5343092E-03 (-0.6425174E-03)
number of electron 1023.9999544 magnetization
augmentation part 87.8314444 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7012
2.1350 0.8845 0.2222 0.1512 0.1131
free energy = -0.206714458911E+04 energy without entropy= -0.206715037825E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 52( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.2611569E-03 (-0.4531176E-03)
number of electron 1023.9999544 magnetization
augmentation part 87.8266583 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6445
2.2635 0.9505 0.2387 0.1620 0.1408 0.1114
free energy = -0.206714485027E+04 energy without entropy= -0.206715128002E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 52( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.8894572E-03 (-0.2447744E-03)
number of electron 1023.9999544 magnetization
augmentation part 87.8277917 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5975
2.2964 0.9434 0.3234 0.2273 0.1525 0.1095 0.1298
free energy = -0.206714396081E+04 energy without entropy= -0.206715047079E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 52( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) : 0.6413670E-04 (-0.3511462E-04)
number of electron 1023.9999544 magnetization
augmentation part 87.8306834 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6161
2.3210 0.8976 0.8976 0.2418 0.1863 0.1519 0.1236 0.1086
free energy = -0.206714389668E+04 energy without entropy= -0.206715027267E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 52( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.1201586E-04 (-0.1834730E-04)
number of electron 1023.9999544 magnetization
augmentation part 87.8322368 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6315
2.3849 1.1430 1.1430 0.2519 0.2232 0.1584 0.1498 0.1085 0.1207
free energy = -0.206714390869E+04 energy without entropy= -0.206715008330E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 52( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) : 0.3248522E-04 (-0.9946534E-05)
number of electron 1023.9999544 magnetization
augmentation part 87.8331015 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6218
2.4089 1.2038 1.2038 0.4075 0.2564 0.2096 0.1558 0.1444 0.1081 0.1201
free energy = -0.206714387621E+04 energy without entropy= -0.206715023632E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 52( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.6222181E-06 (-0.2466507E-05)
number of electron 1023.9999544 magnetization
augmentation part 87.8331015 magnetization
free energy = -0.206714387683E+04 energy without entropy= -0.206715022886E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
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196 -57.8253 197 -57.8222 198 -58.3714 199 -57.8199 200 -58.0695
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206 -58.1932 207 -57.8076 208 -58.3509 209 -70.7493 210 -70.4909
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216 -70.6312 217 -70.4378 218 -71.1039 219 -71.0598 220 -70.4523
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226 -70.2259 227 -70.9455 228 -70.4587 229 -70.5211 230 -70.0180
231 -70.3405 232 -70.0618
E-fermi : -2.2636 XC(G=0): -2.7056 alpha+bet : -2.4308
Fermi energy: -2.2635672921
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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FORCE on cell =-STRESS in cart. coord. units (eV):
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Alpha Z 515.47584 515.47584 515.47584
Ewald 291248.38571-87009.89775 57299.99796 -813.83892 1662.92289 -635.40572
Hartree290409.58300-69256.59538 76973.33945 -689.27887 1510.11574 -588.01511
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Total 60.5676558 -24.4350048 -24.8762229 4.2070703 1.7620981 2.3688190
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-----------------------------------------------------------------------------------------------
-.546E+00 -.126E+03 -.125E+02 0.796E-12 0.227E-12 0.512E-12 0.904E+00 0.126E+03 0.130E+02 -.286E+00 0.291E-01 -.400E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84277 9.52317 5.74847 -0.005846 -0.023830 -0.005612
1.74871 9.72871 15.85310 -0.027563 0.016572 -0.000806
0.33151 9.71560 15.85794 -0.025188 0.013742 -0.011413
2.42174 9.52385 5.75618 -0.014367 -0.028040 0.029504
0.29248 10.75089 5.95559 -0.008046 -0.002968 0.024319
2.45514 8.50189 15.73441 -0.024453 -0.005011 0.008149
3.86706 10.98306 15.70700 -0.002153 -0.015119 -0.027685
1.72006 8.29440 5.90930 0.005451 -0.009637 0.013074
3.87236 8.51766 15.72530 -0.009868 0.010331 0.005551
1.70967 10.74786 5.92454 -0.022676 -0.030465 0.018925
0.30118 8.29457 5.92024 -0.000760 -0.028155 0.000640
2.44787 10.96084 15.69166 0.016130 0.005397 -0.026374
3.82887 11.90688 6.31458 -0.029580 0.008226 0.012866
1.74865 7.32624 15.34279 0.013535 0.008324 0.010171
0.32296 12.08719 15.21853 -0.027375 -0.025770 -0.038033
2.42960 7.13644 6.34349 0.013042 -0.011695 0.009137
0.32969 7.31426 15.35295 -0.025032 -0.006352 0.018845
2.41054 11.90701 6.34781 -0.017680 -0.003136 -0.023281
3.84951 7.13814 6.34491 0.012709 0.016101 0.005544
1.73900 12.10720 15.23939 -0.047174 -0.017245 -0.009946
0.29145 12.95556 7.06759 -0.021256 0.003500 -0.010982
2.45072 6.28365 14.67934 -0.018211 -0.009330 -0.002357
3.84749 13.23307 14.69826 -0.013118 -0.053652 -0.032058
1.72653 6.11693 7.04770 -0.000910 -0.021849 0.028371
3.86808 6.29396 14.67584 0.004109 -0.012460 -0.020454
1.70785 12.93899 7.03903 -0.033287 0.021581 -0.032206
0.30782 6.11210 7.04791 0.007594 -0.002187 0.010390
2.43939 13.16188 14.59187 -0.036470 -0.011092 0.018920
3.82478 13.79640 7.86718 -0.008603 0.003513 -0.008260
1.74097 5.42086 13.79122 -0.016372 0.017067 0.027911
0.31921 13.96583 13.62019 -0.042651 0.017150 0.014871
2.43468 5.30294 7.98052 -0.003559 -0.000187 -0.000684
0.32183 5.41678 13.79432 -0.003208 0.012029 0.000215
2.41680 13.80892 7.90223 -0.036858 -0.007650 0.007355
3.85329 5.30567 7.98191 -0.010711 -0.023613 0.022449
1.73259 13.99186 13.65470 -0.039668 0.015182 0.007452
0.30063 14.57368 8.95145 -0.005284 0.001365 0.021926
2.44235 4.80939 12.71551 0.001093 0.016320 0.019859
3.87001 14.75062 12.66716 -0.025960 0.057966 0.023055
1.73046 4.73553 9.08170 0.000951 0.003292 -0.018188
3.86113 4.81281 12.71608 0.005549 0.008789 0.005543
1.71603 14.50293 8.94528 0.000481 -0.000429 0.002151
0.31133 4.73245 9.08056 0.003916 -0.006213 0.011096
2.43198 14.65598 12.61312 -0.036139 -0.020620 -0.013048
3.85962 14.87843 10.11889 -0.009686 -0.068832 0.012071
1.73303 4.47956 11.52387 0.011340 0.001350 -0.000278
0.29845 15.04213 11.37462 -0.008386 0.051859 0.007176
2.43742 4.45431 10.28686 0.013326 -0.002881 -0.022745
0.31458 4.48219 11.52337 -0.009745 -0.005123 0.002306
2.43547 14.92535 10.10480 -0.024924 0.022835 0.016270
3.85575 4.45513 10.28736 -0.007574 -0.000761 -0.024141
1.73936 15.06564 11.39512 -0.000482 -0.023594 -0.004739
8.10059 9.52960 5.78683 -0.002871 0.014505 -0.030826
5.99369 9.76114 15.85509 -0.005521 0.009603 -0.008822
4.57381 9.75466 15.85048 0.003035 -0.006401 -0.010820
6.67913 9.52811 5.76372 0.006713 -0.012668 -0.012067
4.54568 10.75197 5.88293 -0.005268 -0.003060 -0.008580
6.69555 8.52407 15.72196 0.002712 0.004980 0.031063
8.12220 10.97878 15.74393 -0.004212 -0.012179 -0.049283
5.97390 8.30117 5.91492 0.008173 -0.025292 -0.002232
8.11288 8.51010 15.74131 -0.014016 0.017655 0.018423
5.96904 10.75783 5.88028 -0.019093 -0.009851 -0.002121
4.55348 8.29631 5.90460 -0.015823 -0.007704 0.007259
6.69336 10.99820 15.74951 -0.009369 -0.011821 -0.075698
8.10089 11.93903 6.29310 -0.025925 0.027476 -0.008464
5.99152 7.35293 15.32351 0.010509 0.014237 -0.000636
4.56503 12.17540 15.34153 -0.016079 -0.004994 0.016047
6.68046 7.14298 6.35732 0.007322 0.000447 -0.000057
4.57459 7.34688 15.32659 -0.032626 0.009185 -0.020615
6.67152 11.93254 6.27269 -0.030208 -0.014553 -0.013600
8.09901 7.14176 6.36301 0.005218 -0.015537 0.006768
5.98976 12.19543 15.40210 -0.012506 0.005567 -0.012000
4.52893 12.94537 6.97310 -0.008292 0.004557 0.005527
6.69371 6.29902 14.67341 0.015148 0.003828 -0.003339
8.13977 13.29662 14.80532 0.000886 0.012015 0.016177
5.97553 6.12241 7.05544 0.013939 0.010758 -0.004734
8.11000 6.29349 14.68123 0.017597 -0.021781 -0.027079
5.95102 12.97011 6.92230 -0.020836 0.004289 -0.000879
4.55727 6.12141 7.05162 -0.011149 0.007491 -0.002531
6.70267 13.32293 14.86324 0.004162 -0.033211 -0.032534
8.08351 13.93086 7.73550 -0.026009 0.021359 -0.023018
5.98659 5.43578 13.78605 -0.000168 0.000950 0.007619
4.53752 14.25833 13.91888 0.036774 -0.067041 -0.007386
6.68345 5.30418 7.98451 -0.019919 -0.001655 -0.000381
4.56969 5.43200 13.78646 0.002560 -0.004433 -0.001249
6.65714 13.85616 7.77574 -0.034321 -0.000011 -0.005779
8.10125 5.30125 7.98578 0.008493 -0.005674 -0.006309
6.02047 14.25839 13.93005 0.020760 -0.061987 -0.032475
4.54660 14.48061 8.89634 -0.018184 0.041837 -0.006979
6.69055 4.81894 12.71543 0.001957 -0.005225 -0.002286
8.09589 14.66291 12.65171 -0.018589 0.034979 0.040547
5.97960 4.73803 9.08462 -0.039456 -0.009043 -0.004531
8.10912 4.82151 12.71679 0.007437 0.001792 0.026199
5.97635 14.37586 8.94075 -0.024439 0.053701 -0.058436
4.56017 4.73849 9.08351 0.011575 0.001286 -0.017963
6.69555 14.46591 12.65914 0.024113 -0.063027 -0.056380
8.08166 14.63842 10.12896 0.010026 0.062723 0.018161
5.98184 4.48352 11.52502 0.026436 -0.003247 0.000335
4.59300 14.85758 11.39622 0.002439 -0.065679 0.019173
6.68680 4.45675 10.28893 0.019538 -0.009221 -0.012731
4.56405 4.48112 11.52421 0.020587 0.000308 0.006155
6.69336 14.50933 10.17465 -0.000934 0.107322 -0.016015
8.10532 4.45751 10.29026 -0.010454 -0.007612 -0.003626
6.00025 14.62157 11.42667 0.013351 0.001842 -0.003140
12.34971 9.52096 5.80932 0.009670 0.012376 0.000927
10.24139 9.71212 15.90083 0.003918 0.013134 -0.007488
8.82191 9.73700 15.88641 0.008574 -0.023618 -0.049368
10.93251 9.52402 5.80782 -0.005340 0.010472 -0.002243
8.80891 10.75605 5.92847 -0.017438 0.016600 -0.048539
10.94681 8.47588 15.78890 -0.002652 0.018179 -0.021213
12.37797 10.92181 15.71937 -0.005638 -0.014604 -0.030005
10.22471 8.29752 5.93999 0.005592 0.001896 0.011424
12.36859 8.46837 15.79045 -0.026824 0.025086 -0.012907
10.22856 10.75218 5.95542 -0.013535 0.022903 -0.050359
8.80587 8.30184 5.93819 0.003450 -0.007376 -0.009972
10.95808 10.92693 15.72263 -0.007010 -0.026594 0.029521
12.35457 11.91236 6.38217 -0.001665 0.017901 -0.021273
10.23643 7.31645 15.36930 0.014775 0.016689 -0.007939
8.83902 12.13331 15.34979 0.010802 0.021277 0.066413
10.93084 7.13387 6.36226 0.008788 0.007088 -0.001462
8.81631 7.33416 15.34964 -0.003332 0.025828 0.019864
10.93478 11.91887 6.36673 -0.038318 0.018708 -0.043240
12.34938 7.13019 6.35975 -0.010091 -0.001565 -0.004171
10.25112 12.08188 15.28864 0.006609 -0.005483 0.060061
8.80546 13.00757 6.90530 -0.041753 -0.002964 0.004784
10.94177 6.27493 14.69883 0.018420 -0.004775 0.017608
12.36772 13.09822 14.61266 0.006774 -0.010017 0.068123
10.22480 6.11418 7.05960 -0.005601 -0.000774 -0.017559
12.36148 6.26771 14.70253 0.007692 0.005577 0.022727
10.22353 12.99662 6.96303 -0.022297 0.018878 0.006466
8.80622 6.11869 7.05931 0.005896 0.005459 -0.013139
10.96961 13.09432 14.60283 -0.004644 -0.002052 0.033614
12.34031 13.91118 7.81191 -0.046329 -0.002244 -0.021419
10.23444 5.43108 13.79395 -0.015879 -0.000619 0.037540
8.83823 14.08833 13.77825 -0.033494 0.052540 0.051508
10.93302 5.29513 7.98575 0.000418 -0.003081 -0.020409
8.81590 5.43350 13.79171 -0.000890 -0.003049 -0.006202
10.92002 13.92418 7.78851 -0.015256 -0.002917 -0.008414
12.35185 5.29213 7.98341 0.006327 -0.011040 -0.001030
10.25284 13.99849 13.72091 -0.001029 0.003547 0.040072
8.74714 14.60365 8.84882 -0.024459 0.101707 -0.013359
10.93982 4.82319 12.71886 0.000828 -0.022738 -0.006826
12.35190 14.61574 12.64368 0.036813 -0.123102 -0.030732
10.22824 4.73239 9.08718 -0.001123 -0.002563 -0.020253
12.35902 4.82207 12.71918 0.012118 -0.020912 -0.008966
10.21433 14.73723 8.79162 -0.005080 0.017597 0.016755
8.80932 4.73466 9.08546 0.009468 -0.017456 0.013728
10.91322 14.59888 12.56720 0.058236 0.003273 0.089020
12.32500 14.92368 10.12581 0.058591 0.050517 -0.009427
10.23185 4.49022 11.52798 0.023060 -0.014334 -0.015117
8.75561 14.95258 11.35377 0.062532 -0.069672 0.098041
10.93675 4.45706 10.29179 0.007222 -0.005358 -0.015303
8.81403 4.48847 11.52664 -0.001433 -0.013980 -0.014449
10.90432 14.96148 10.07542 0.027990 -0.009745 0.052000
12.35547 4.45682 10.29083 -0.004076 -0.002595 -0.002007
10.20666 14.94527 11.35032 0.043872 0.041243 0.065096
16.59123 9.52303 5.79615 -0.004575 0.005008 0.013990
14.49986 9.70053 15.87926 -0.025061 0.038065 0.016597
13.08229 9.69774 15.89760 -0.015604 -0.000846 -0.020907
15.17603 9.52222 5.80768 -0.017225 -0.002424 0.000373
13.05543 10.74492 5.97291 0.008607 -0.016756 -0.005970
15.20597 8.47082 15.76773 -0.005056 0.055772 0.003348
16.62530 10.93399 15.67307 -0.043473 0.005783 -0.025817
14.47256 8.29139 5.93314 -0.003889 0.020294 0.017742
16.62590 8.47976 15.75502 -0.029672 0.022459 0.016933
14.47053 10.74761 5.98189 0.018035 -0.000883 -0.011884
13.05506 8.29184 5.93669 -0.019014 -0.008483 0.009166
15.20516 10.92667 15.68063 -0.020343 0.062671 0.010208
16.58980 11.90632 6.40910 -0.012345 -0.006086 -0.005928
14.49489 7.30100 15.37364 -0.009169 0.013923 0.003781
13.08463 12.07229 15.27013 -0.026013 -0.029319 0.027512
15.18055 7.12908 6.35300 -0.001554 0.001892 0.008824
13.07348 7.30058 15.37940 -0.018341 0.023024 0.013110
15.17368 11.90720 6.41912 0.017982 -0.011181 0.013327
16.59877 7.13246 6.35060 -0.003142 -0.019379 0.003431
14.50298 12.07720 15.24509 -0.005055 0.025729 0.002275
13.06034 12.96793 7.01636 -0.000546 0.034476 -0.021938
15.19970 6.26297 14.69924 -0.017253 0.004326 0.007823
16.61577 13.10623 14.51883 -0.001716 0.020628 -0.014709
14.47598 6.10724 7.05171 0.003526 -0.004556 -0.009103
16.61882 6.26688 14.69417 0.001949 0.006183 0.000265
14.47345 12.96553 7.06428 -0.018187 -0.022931 -0.003728
13.05749 6.10750 7.05392 -0.009530 -0.000857 -0.015531
15.20430 13.11017 14.54262 0.007599 0.030229 0.005395
16.59438 13.86883 7.92142 -0.001588 -0.012334 0.010308
14.48713 5.41955 13.79727 0.022544 0.003443 0.024117
13.06446 14.03415 13.75412 0.068601 -0.046898 -0.000486
15.18463 5.29186 7.98029 -0.005617 -0.005735 -0.012360
13.06731 5.42252 13.79848 0.003554 -0.007458 0.011398
15.17772 13.88277 7.91626 0.011613 0.006620 -0.043562
16.60359 5.29496 7.97887 0.013053 -0.000808 -0.000455
14.50266 13.98536 13.67102 0.024644 -0.002708 -0.006993
13.03382 14.61673 8.88132 -0.053748 0.005006 -0.020675
15.19144 4.81684 12.71703 -0.009420 -0.032722 -0.002876
16.60891 14.62728 12.56934 -0.051926 0.049519 -0.017851
14.47966 4.72808 9.08248 -0.008952 0.005932 -0.010099
16.61095 4.81219 12.71678 0.008383 0.000436 0.022614
14.47435 14.63000 8.91052 -0.040439 0.019027 -0.050069
13.06024 4.72834 9.08377 0.008646 -0.001571 0.002559
15.19481 14.61738 12.59320 -0.018219 0.043781 -0.010430
16.60094 15.05841 10.11623 -0.011275 -0.000769 0.008046
14.48256 4.48932 11.52466 0.009794 -0.018511 0.021354
13.04520 14.96336 11.41220 -0.000558 0.004763 -0.029592
15.18750 4.45434 10.28775 0.010980 0.002881 0.006314
13.06365 4.49068 11.52673 0.010600 -0.015773 -0.014210
15.15351 15.17973 10.09860 -0.028270 -0.027236 0.007748
16.60648 4.45440 10.28650 -0.003652 -0.002799 0.009253
14.47570 15.07270 11.41967 -0.003149 0.028716 0.001924
7.50267 17.92285 9.14233 -0.013561 -0.144148 0.024422
9.72431 18.30751 9.58203 0.101059 0.003694 0.026712
8.33775 17.17516 11.26005 0.146769 -0.285096 0.090927
4.16666 15.90979 15.15001 -0.037364 0.045461 -0.105499
8.27555 16.87080 13.57189 0.186960 0.050221 -0.002347
6.20439 18.07600 13.05525 0.082964 -0.122510 0.008512
3.42309 17.01226 9.79928 0.010314 -0.019552 -0.031434
5.15158 18.64218 9.14455 0.137063 -0.045633 0.052828
4.47101 18.87928 11.43132 0.008178 0.014581 -0.034933
5.64169 16.79969 10.91019 -0.039594 0.010940 0.077378
4.01396 16.89257 13.04931 0.051260 0.081806 0.108902
10.66971 16.70983 12.38961 0.023671 0.069539 0.043763
11.85503 16.99807 10.02224 0.029888 -0.132558 -0.038610
2.12505 17.16377 11.75176 0.063857 0.050860 -0.029289
8.16322 16.18884 7.48429 0.009311 -0.046571 0.025147
5.71203 16.33478 8.19459 -0.044707 0.164106 0.012927
10.39024 16.68253 7.87533 0.008716 0.051778 0.052001
12.79601 16.33176 7.74094 -0.057792 -0.022127 -0.011822
6.43415 16.15580 14.98664 0.136282 -0.018242 -0.011058
13.32902 16.93683 11.94665 -0.114897 0.093821 0.072671
9.90275 15.67721 14.89903 0.111465 0.034185 -0.093660
12.47434 16.07035 14.20866 -0.038565 -0.067362 -0.154701
7.90411 14.89305 16.20618 0.108302 0.110642 -0.018577
14.28623 17.19622 9.59960 0.037045 -0.069030 0.004006
-----------------------------------------------------------------------------------
total drift: 0.071882 0.075907 0.073260
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2067.1438768281 eV
energy without entropy= -2067.1502288594 energy(sigma->0) = -2067.14599417
d Force = 0.2092972E-01[ 0.149E-01, 0.269E-01] d Energy = 0.2103769E-01-0.108E-03
d Force = 0.4083540E+01[ 0.419E+01, 0.398E+01] d Ewald = 0.4083571E+01-0.313E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.021038 1 .order -0.020930 -0.026947 -0.014912
(g-gl).g = 0.725E-01 g.g = 0.793E-01 gl.gl = 0.117E+00
g(Force) = 0.793E-01 g(Stress)= 0.000E+00 ortho = 0.717E-02
gamma = 0.62150
trial = 0.32176
opt step = 0.67973 (harmonic = 0.72043) maximal distance =0.02721969
next E = -2067.152320 (d E = -0.02948)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 53( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.2795433E-02 (-0.7030819E+00)
number of electron 1023.9999558 magnetization
augmentation part 87.8331053 magnetization
free energy = -0.206714667164E+04 energy without entropy= -0.206715650735E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 53( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.1882360E-01 (-0.1110205E-01)
number of electron 1023.9999559 magnetization
augmentation part 87.8225238 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2057
0.2057
free energy = -0.206716549524E+04 energy without entropy= -0.206717603481E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 53( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.1071347E-01 (-0.2680159E-02)
number of electron 1023.9999558 magnetization
augmentation part 87.8360651 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5116
0.8693 0.1538
free energy = -0.206715478177E+04 energy without entropy= -0.206716392286E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 53( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.1271782E-02 (-0.9746229E-03)
number of electron 1023.9999558 magnetization
augmentation part 87.8330380 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5605
1.3319 0.2061 0.1435
free energy = -0.206715605355E+04 energy without entropy= -0.206716606209E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 53( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.1446723E-02 (-0.1168951E-02)
number of electron 1023.9999559 magnetization
augmentation part 87.8284357 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5851
1.6438 0.4116 0.1612 0.1237
free energy = -0.206715460683E+04 energy without entropy= -0.206716470582E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 53( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.6248024E-03 (-0.7755461E-03)
number of electron 1023.9999558 magnetization
augmentation part 87.8320741 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7002
2.1333 0.8796 0.2225 0.1517 0.1138
free energy = -0.206715398202E+04 energy without entropy= -0.206716290909E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 53( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.3967958E-03 (-0.6299039E-03)
number of electron 1023.9999558 magnetization
augmentation part 87.8350915 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6439
2.2613 0.9510 0.2394 0.1605 0.1391 0.1120
free energy = -0.206715437882E+04 energy without entropy= -0.206716411693E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 53( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.1181669E-02 (-0.3633414E-03)
number of electron 1023.9999558 magnetization
augmentation part 87.8339465 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5976
2.2937 0.9444 0.3262 0.2284 0.1533 0.1094 0.1277
free energy = -0.206715319715E+04 energy without entropy= -0.206716282793E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 53( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) : 0.8150133E-04 (-0.4291504E-04)
number of electron 1023.9999558 magnetization
augmentation part 87.8329281 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6246
2.3241 0.9289 0.9289 0.2426 0.1885 0.1529 0.1230 0.1084
free energy = -0.206715311565E+04 energy without entropy= -0.206716261147E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 53( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.1744154E-04 (-0.2128563E-04)
number of electron 1023.9999558 magnetization
augmentation part 87.8295468 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6333
2.3873 1.1495 1.1495 0.2516 0.2243 0.1580 0.1499 0.1210 0.1084
free energy = -0.206715313309E+04 energy without entropy= -0.206716248740E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 53( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) : 0.4414000E-04 (-0.1106126E-04)
number of electron 1023.9999558 magnetization
augmentation part 87.8304513 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6251
2.4122 1.2066 1.2066 0.4261 0.2575 0.2113 0.1565 0.1456 0.1207 0.1080
free energy = -0.206715308895E+04 energy without entropy= -0.206716261203E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 53( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.9602372E-06 (-0.2766212E-05)
number of electron 1023.9999558 magnetization
augmentation part 87.8304513 magnetization
free energy = -0.206715308991E+04 energy without entropy= -0.206716260486E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
1 -57.8170 2 -57.7892 3 -57.7808 4 -57.7990 5 -57.8065
6 -57.7788 7 -57.8216 8 -57.8241 9 -57.7989 10 -57.8265
11 -57.8190 12 -57.7692 13 -57.8254 14 -57.7982 15 -57.7679
16 -57.8196 17 -57.7956 18 -57.8005 19 -57.8289 20 -57.7800
21 -57.8111 22 -57.8108 23 -57.9131 24 -57.8061 25 -57.8061
26 -57.8029 27 -57.7986 28 -57.7975 29 -57.9101 30 -57.7975
31 -57.8584 32 -57.8179 33 -57.7943 34 -57.8233 35 -57.8172
36 -57.7931 37 -57.9238 38 -57.8098 39 -58.2957 40 -57.8208
41 -57.8136 42 -57.9317 43 -57.8152 44 -58.2013 45 -58.5151
46 -57.8145 47 -58.0515 48 -57.7929 49 -57.8188 50 -58.2242
51 -57.8039 52 -58.1505 53 -57.8206 54 -57.8221 55 -57.8310
56 -57.7970 57 -57.8311 58 -57.7909 59 -57.9321 60 -57.8218
61 -57.8209 62 -57.8453 63 -57.8240 64 -57.8971 65 -57.9160
66 -57.8110 67 -57.8337 68 -57.8124 69 -57.8063 70 -57.8869
71 -57.8194 72 -57.9231 73 -57.8055 74 -57.8131 75 -58.2812
76 -57.8087 77 -57.8140 78 -57.9260 79 -57.7936 80 -58.2931
81 -58.2248 82 -57.8040 83 -58.1034 84 -57.8222 85 -57.7870
86 -58.2298 87 -57.8208 88 -58.2404 89 -58.2425 90 -57.8181
91 -58.3542 92 -57.8218 93 -57.8237 94 -58.3336 95 -57.8142
96 -58.0793 97 -58.1554 98 -57.8172 99 -58.6193 100 -57.7986
101 -57.8179 102 -58.2757 103 -57.8113 104 -58.3259 105 -57.7956
106 -57.8747 107 -57.8621 108 -57.7943 109 -57.8359 110 -57.8337
111 -57.8693 112 -57.8313 113 -57.8411 114 -57.8370 115 -57.8258
116 -57.8889 117 -57.8578 118 -57.8506 119 -57.9488 120 -57.8172
121 -57.8347 122 -57.8698 123 -57.8234 124 -57.9157 125 -57.8768
126 -57.8335 127 -57.9519 128 -57.8128 129 -57.8378 130 -57.8466
131 -57.7980 132 -58.0243 133 -58.2172 134 -57.8134 135 -58.6345
136 -57.8271 137 -57.8033 138 -58.1346 139 -57.8267 140 -58.4032
141 -58.3153 142 -57.8218 143 -58.5094 144 -57.8242 145 -57.8285
146 -58.3820 147 -57.8188 148 -58.5749 149 -58.5390 150 -57.8197
151 -58.3748 152 -57.8036 153 -57.8233 154 -58.5516 155 -57.8109
156 -58.4908 157 -57.7990 158 -57.8171 159 -57.8346 160 -57.7950
161 -57.8108 162 -57.7979 163 -57.7800 164 -57.8232 165 -57.7809
166 -57.8358 167 -57.8230 168 -57.8116 169 -57.8278 170 -57.8346
171 -57.8259 172 -57.8166 173 -57.8401 174 -57.8380 175 -57.8253
176 -57.7902 177 -57.8573 178 -57.8185 179 -57.8016 180 -57.8078
181 -57.8110 182 -57.8542 183 -57.8046 184 -57.8286 185 -57.9123
186 -57.8149 187 -58.2210 188 -57.8240 189 -57.8094 190 -57.9091
191 -57.8212 192 -57.9901 193 -58.3225 194 -57.8139 195 -57.9129
196 -57.8240 197 -57.8217 198 -58.3709 199 -57.8188 200 -58.0710
201 -57.9569 202 -57.8209 203 -58.4108 204 -57.7999 205 -57.8212
206 -58.1937 207 -57.8065 208 -58.3471 209 -70.7533 210 -70.4887
211 -70.7040 212 -70.3089 213 -70.8375 214 -70.3758 215 -70.6398
216 -70.6336 217 -70.4324 218 -71.1022 219 -71.0509 220 -70.4515
221 -70.9290 222 -70.2974 223 -70.5111 224 -70.3207 225 -70.7828
226 -70.2292 227 -70.9432 228 -70.4551 229 -70.5200 230 -70.0152
231 -70.3387 232 -70.0597
E-fermi : -2.2632 XC(G=0): -2.7058 alpha+bet : -2.4308
Fermi energy: -2.2631623632
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2037 2.00000
2 -21.9340 2.00000
3 -21.9267 2.00000
4 -21.8408 2.00000
5 -21.6981 2.00000
6 -21.6313 2.00000
7 -21.6030 2.00000
8 -21.5573 2.00000
9 -21.5403 2.00000
10 -21.5230 2.00000
11 -21.5082 2.00000
12 -21.2539 2.00000
13 -21.2465 2.00000
14 -21.2383 2.00000
15 -21.2171 2.00000
16 -21.0815 2.00000
17 -21.0757 2.00000
18 -20.7359 2.00000
19 -20.7286 2.00000
20 -20.7128 2.00000
21 -20.6925 2.00000
22 -20.6436 2.00000
23 -20.6239 2.00000
24 -20.4444 2.00000
25 -20.4438 2.00000
26 -20.4182 2.00000
27 -20.4138 2.00000
28 -20.3491 2.00000
29 -20.3416 2.00000
30 -20.1454 2.00000
31 -20.1358 2.00000
32 -20.1276 2.00000
33 -20.1215 2.00000
34 -20.0021 2.00000
35 -19.9941 2.00000
36 -19.9648 2.00000
37 -19.9500 2.00000
38 -19.6260 2.00000
39 -19.6215 2.00000
40 -19.6141 2.00000
41 -19.6009 2.00000
42 -19.4361 2.00000
43 -19.4193 2.00000
44 -19.0978 2.00000
45 -19.0920 2.00000
46 -19.0658 2.00000
47 -19.0325 2.00000
48 -18.9123 2.00000
49 -18.9062 2.00000
50 -18.8988 2.00000
51 -18.8929 2.00000
52 -18.8405 2.00000
53 -18.8227 2.00000
54 -18.6400 2.00000
55 -18.6378 2.00000
56 -18.6171 2.00000
57 -18.6051 2.00000
58 -18.3599 2.00000
59 -18.3471 2.00000
60 -18.3465 2.00000
61 -18.3389 2.00000
62 -18.3329 2.00000
63 -18.3291 2.00000
64 -18.0949 2.00000
65 -18.0842 2.00000
66 -18.0297 2.00000
67 -18.0044 2.00000
68 -17.9866 2.00000
69 -17.9788 2.00000
70 -17.9406 2.00000
71 -17.9310 2.00000
72 -17.8510 2.00000
73 -17.8436 2.00000
74 -17.8414 2.00000
75 -17.8320 2.00000
76 -17.2320 2.00000
77 -17.2078 2.00000
78 -17.1891 2.00000
79 -17.1822 2.00000
80 -17.1475 2.00000
81 -17.1445 2.00000
82 -17.1049 2.00000
83 -17.0942 2.00000
84 -16.9558 2.00000
85 -16.9378 2.00000
86 -16.8536 2.00000
87 -16.8448 2.00000
88 -16.8041 2.00000
89 -16.7882 2.00000
90 -16.7825 2.00000
91 -16.6190 2.00000
92 -16.5896 2.00000
93 -16.4403 2.00000
94 -16.4260 2.00000
95 -16.4180 2.00000
96 -16.4102 2.00000
97 -16.3374 2.00000
98 -16.3342 2.00000
99 -15.9595 2.00000
100 -15.8882 2.00000
101 -15.8774 2.00000
102 -15.8664 2.00000
103 -15.8430 2.00000
104 -15.6096 2.00000
105 -15.6068 2.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
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Hartree290410.29332-69243.31296 76955.07618 -695.31648 1515.19553 -584.01220
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-----------------------------------------------------------------------------------------------
-.483E+00 -.126E+03 -.124E+02 0.244E-11 -.932E-11 -.148E-11 0.843E+00 0.126E+03 0.129E+02 -.290E+00 0.157E+00 -.440E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84342 9.52373 5.74956 -0.050361 -0.067236 -0.007488
1.74739 9.72924 15.85491 0.065697 -0.050096 -0.011935
0.33260 9.71546 15.85900 -0.170282 0.021156 -0.018296
2.42175 9.52346 5.75750 -0.014229 0.013255 0.031757
0.29215 10.75048 5.95740 -0.013346 0.008768 0.022366
2.45511 8.50215 15.73468 -0.053154 -0.021707 0.004549
3.86683 10.98278 15.70646 -0.018720 -0.016517 -0.015366
1.71996 8.29455 5.90993 0.009773 -0.026153 0.013843
3.87284 8.51885 15.72475 -0.055832 -0.060753 -0.002770
1.70887 10.74781 5.92664 0.008002 -0.077409 0.003258
0.30142 8.29419 5.92061 -0.022547 0.010482 -0.005402
2.44746 10.95971 15.69219 0.007692 0.069750 -0.044569
3.82767 11.90683 6.31560 0.013634 0.006425 0.008628
1.74784 7.32542 15.34272 0.098732 0.046172 0.023913
0.32273 12.08598 15.21691 -0.072193 -0.018337 -0.035830
2.42933 7.13650 6.34368 0.051652 -0.020503 0.014498
0.33041 7.31313 15.35334 -0.132923 0.038231 0.034801
2.40992 11.90627 6.34926 -0.025997 0.023442 -0.018702
3.85001 7.13817 6.34536 -0.017961 0.019674 0.005696
1.73786 12.10571 15.23790 0.000459 -0.036547 0.009228
0.29039 12.95518 7.06902 -0.004930 0.001512 -0.015723
2.45109 6.28305 14.67907 -0.057839 0.033408 0.032998
3.84619 13.23447 14.70073 -0.021090 -0.087893 -0.055557
1.72753 6.11655 7.04787 -0.067261 -0.015318 0.024807
3.86777 6.29444 14.67591 0.007942 -0.025040 -0.032768
1.70717 12.93890 7.03899 -0.044632 0.056131 0.002865
0.30745 6.11158 7.04791 0.042531 -0.001381 0.016990
2.43842 13.16042 14.59137 -0.032087 0.012360 0.004395
3.82348 13.79748 7.86615 0.003032 0.025915 0.020881
1.74036 5.42150 13.79179 0.057246 -0.005849 0.004654
0.31832 13.96470 13.61926 -0.042957 0.027097 0.000792
2.43498 5.30251 7.98101 -0.023284 0.003186 -0.011024
0.32281 5.41716 13.79508 -0.098260 -0.009456 -0.023356
2.41597 13.81135 7.90131 -0.058587 -0.048463 -0.015336
3.85293 5.30509 7.98241 0.005704 -0.020887 0.019511
1.73168 13.98886 13.65190 -0.025338 0.014456 0.043289
0.30021 14.57509 8.95170 -0.021132 -0.006920 0.006406
2.44280 4.81018 12.71665 -0.028519 -0.009472 -0.043790
3.86781 14.75042 12.66765 0.014498 0.058440 0.041341
1.72978 4.73536 9.08185 0.039152 0.000782 -0.015223
3.86174 4.81328 12.71577 -0.043466 0.019418 0.048651
1.71524 14.50504 8.94470 0.004530 -0.001785 0.005924
0.31130 4.73257 9.08085 0.000442 -0.016319 0.012337
2.43112 14.65389 12.61217 -0.047394 -0.022637 -0.006412
3.85763 14.87826 10.11966 0.014536 -0.059400 0.001687
1.73327 4.47915 11.52385 0.030525 0.012793 0.033118
0.29828 15.04504 11.37501 -0.030897 0.038097 0.010767
2.43705 4.45391 10.28654 0.039249 -0.001218 -0.005984
0.31558 4.48144 11.52299 -0.089891 0.013288 0.052508
2.43383 14.92643 10.10483 -0.007194 0.021109 0.018259
3.85615 4.45475 10.28778 -0.046866 -0.001569 -0.016613
1.73874 15.06771 11.39554 -0.007997 -0.027115 -0.012962
8.10125 9.52909 5.78650 -0.039798 0.056301 -0.030255
5.99331 9.76126 15.85569 -0.033537 0.005938 -0.017204
4.57348 9.75464 15.85080 0.023552 0.020619 -0.014509
6.67873 9.52804 5.76358 0.063780 -0.009309 -0.014052
4.54521 10.75189 5.88336 0.011467 0.023939 0.002941
6.69445 8.52433 15.72183 0.117959 0.029835 0.042334
8.12242 10.97801 15.74334 -0.071599 0.039481 -0.063642
5.97441 8.30176 5.91511 -0.030095 -0.055104 0.001920
8.11390 8.51058 15.74085 -0.122884 -0.004451 0.014880
5.96890 10.75711 5.88012 -0.023964 0.042179 0.008401
4.55406 8.29647 5.90546 -0.020116 0.004270 0.000231
6.69152 10.99804 15.74857 0.093351 -0.002323 -0.071448
8.10046 11.93947 6.29082 -0.029810 0.045319 0.004485
5.99288 7.35390 15.32279 -0.111872 -0.006521 -0.001326
4.56416 12.17521 15.34142 -0.017238 0.020961 0.009873
6.67984 7.14330 6.35758 0.083420 0.006193 -0.004928
4.57439 7.34716 15.32530 0.009412 0.053628 0.007751
6.67147 11.93287 6.27224 -0.060553 -0.037926 -0.024052
8.09961 7.14189 6.36326 -0.043993 -0.024865 0.010440
5.98924 12.19559 15.40014 -0.020684 -0.010136 0.009758
4.52814 12.94582 6.97366 -0.024227 -0.018225 -0.016028
6.69292 6.29999 14.67330 0.139922 -0.023739 -0.024679
8.13914 13.29811 14.80521 0.003727 -0.018210 0.044269
5.97649 6.12278 7.05547 -0.063989 -0.007882 0.010863
8.11145 6.29429 14.68095 -0.128740 -0.052961 -0.045283
5.95020 12.97021 6.92246 -0.014645 -0.006753 -0.007782
4.55674 6.12122 7.05187 0.041348 0.003528 0.005609
6.70211 13.32283 14.86211 -0.004604 -0.046223 -0.039732
8.08162 13.92918 7.73410 0.001647 0.046928 -0.001012
5.98771 5.43614 13.78571 -0.129148 0.010631 0.020542
4.53598 14.25881 13.92028 0.061893 -0.043741 -0.020792
6.68347 5.30401 7.98471 -0.003294 0.005774 -0.015155
4.56823 5.43246 13.78655 0.131264 -0.010441 -0.009437
6.65622 13.85600 7.77532 -0.065627 -0.004928 0.000811
8.10141 5.30110 7.98578 -0.026163 -0.015733 0.000672
6.02026 14.25736 13.92946 -0.027974 -0.042935 -0.034329
4.54455 14.48207 8.89613 -0.006473 0.044539 -0.016086
6.68934 4.81889 12.71492 0.111609 0.002581 0.024380
8.09538 14.66278 12.65277 -0.021092 0.021191 0.011464
5.97972 4.73767 9.08440 -0.081727 -0.015081 0.013813
8.10977 4.82132 12.71678 -0.099552 -0.003743 0.016635
5.97440 14.37826 8.93946 -0.018620 0.065902 -0.073971
4.55947 4.73776 9.08429 0.058208 0.013573 -0.050471
6.69520 14.46581 12.65888 0.005093 -0.066361 -0.077527
8.07961 14.63957 10.12790 0.059435 0.062851 0.025039
5.98207 4.48336 11.52498 -0.024020 -0.008046 -0.001979
4.59146 14.85598 11.39719 0.002215 -0.037232 0.002830
6.68545 4.45623 10.28895 0.134208 -0.006276 -0.032853
4.56420 4.48133 11.52485 0.030599 -0.011203 -0.031842
6.69097 14.51443 10.17283 0.005610 0.081709 0.011864
8.10653 4.45725 10.29003 -0.147167 -0.010329 -0.004146
5.99899 14.62180 11.42602 0.015623 0.010818 0.025675
12.34998 9.52089 5.80948 -0.021895 0.029668 0.003367
10.24209 9.71182 15.89841 -0.074455 0.020284 0.008731
8.82207 9.73647 15.88530 0.040106 0.007482 -0.047590
10.93211 9.52382 5.80826 0.026663 0.023720 -0.007694
8.80841 10.75669 5.92699 0.018611 -0.025199 -0.054367
10.94552 8.47613 15.78810 0.114181 -0.020843 -0.028183
12.37769 10.92041 15.71782 -0.026021 0.068718 -0.041327
10.22455 8.29750 5.94045 0.023568 0.018234 0.000767
12.36907 8.46912 15.79048 -0.069550 -0.026121 -0.031579
10.22900 10.75221 5.95428 -0.049553 0.059286 -0.043859
8.80663 8.30184 5.93852 -0.026703 -0.016470 -0.009877
10.95725 10.92648 15.72051 0.064219 -0.063128 0.051074
12.35487 11.91314 6.38147 -0.052112 0.013064 -0.034450
10.23719 7.31560 15.36901 -0.067081 0.053196 0.004384
8.83834 12.13404 15.34986 0.040659 -0.017254 0.070034
10.93096 7.13429 6.36152 -0.009320 -0.024538 0.017228
8.81530 7.33448 15.34883 0.117592 0.029825 0.034243
10.93443 11.92056 6.36436 -0.015287 -0.011507 -0.046676
12.34896 7.13069 6.35892 0.016905 -0.035782 0.015147
10.25163 12.08085 15.28935 -0.073626 0.071116 0.031596
8.80451 13.00855 6.90321 -0.025033 -0.023195 -0.005984
10.94171 6.27424 14.69898 0.065397 -0.004435 0.020414
12.36731 13.09883 14.61499 -0.018257 0.035083 0.025965
10.22512 6.11420 7.05878 -0.028401 -0.010683 -0.001119
12.36169 6.26656 14.70224 0.006778 0.035486 0.051068
10.22340 12.99851 6.96026 -0.078096 -0.014715 -0.008901
8.80555 6.11813 7.05950 0.065387 0.035001 -0.038178
10.96906 13.09537 14.60503 0.018671 -0.021194 0.054486
12.33935 13.91235 7.81053 -0.048655 -0.011616 -0.017625
10.23554 5.43102 13.79434 -0.129510 -0.029136 0.003466
8.83712 14.09245 13.78095 0.009507 0.017729 0.058323
10.93316 5.29502 7.98550 -0.006257 -0.006921 -0.014008
8.81464 5.43324 13.79134 0.129324 0.012084 0.015926
10.91809 13.92386 7.78716 0.049802 0.018891 -0.007294
12.35137 5.29131 7.98399 0.059779 0.036993 -0.065152
10.25237 14.00041 13.72410 0.000293 -0.011139 0.021633
8.74527 14.60444 8.84607 -0.011686 0.101664 0.025335
10.93930 4.82272 12.71872 0.056518 -0.012895 0.018220
12.35270 14.61548 12.64416 0.000825 -0.147305 -0.007204
10.22901 4.73222 9.08763 -0.076806 0.011662 -0.070802
12.35931 4.82175 12.72030 -0.014335 -0.053401 -0.087362
10.21352 14.73511 8.79047 -0.040444 0.035549 0.062433
8.80855 4.73460 9.08529 0.097214 -0.024703 0.024041
10.91415 14.59250 12.56733 0.047146 0.076056 0.099435
12.32368 14.92223 10.12648 0.075261 0.005725 -0.021226
10.23229 4.48980 11.52785 -0.042411 -0.016165 -0.028626
8.75623 14.94366 11.35463 0.051648 -0.020000 0.060986
10.93641 4.45683 10.29101 0.063390 -0.009398 0.036800
8.81285 4.48815 11.52651 0.114794 -0.017375 -0.010095
10.90335 14.95749 10.07567 0.003455 0.007286 0.049803
12.35626 4.45678 10.29082 -0.048624 -0.002791 -0.016492
10.20717 14.94162 11.35191 0.032745 0.020979 0.040373
16.59137 9.52359 5.79707 -0.047847 -0.053891 0.015782
14.49869 9.70063 15.87848 0.062550 0.044234 0.018609
13.08255 9.69848 15.89659 -0.048042 -0.057455 -0.016185
15.17495 9.52231 5.80866 0.029632 0.026647 0.000308
13.05480 10.74516 5.97303 0.047081 -0.010226 -0.004267
15.20645 8.47097 15.76751 -0.093722 0.035006 -0.002145
16.62419 10.93391 15.67206 0.028949 -0.025535 -0.010737
14.47153 8.29149 5.93357 0.033436 0.024502 0.013419
16.62481 8.47948 15.75605 0.088931 0.007816 -0.000265
14.47058 10.74894 5.98281 -0.017173 -0.072637 -0.026523
13.05488 8.29201 5.93679 -0.030578 -0.003730 0.003766
15.20510 10.92688 15.68065 -0.085323 0.074370 -0.002920
16.58890 11.90540 6.41069 0.024873 0.021340 0.006607
14.49470 7.30009 15.37348 0.055522 0.042375 0.012227
13.08372 12.07235 15.27002 -0.002392 -0.057408 0.049024
15.18017 7.12915 6.35256 0.010720 0.003672 0.008781
13.07395 7.30009 15.37964 -0.056825 0.027776 0.005362
15.17393 11.90710 6.42040 -0.004804 -0.000807 0.016939
16.59857 7.13243 6.35041 0.001008 -0.039701 0.015636
14.50216 12.07830 15.24591 0.035282 0.009682 -0.003471
13.05977 12.96855 7.01518 0.044602 0.052541 -0.001200
15.20168 6.26202 14.69950 -0.179676 0.011296 0.013554
16.61489 13.10608 14.51861 0.057904 0.013205 -0.016671
14.47637 6.10701 7.05082 -0.010262 -0.012965 0.004128
16.61760 6.26632 14.69422 0.141985 0.018999 0.016624
14.47379 12.96523 7.06545 -0.067591 -0.008392 -0.012280
13.05758 6.10755 7.05284 -0.037110 -0.029402 0.022917
15.20523 13.11151 14.54347 -0.078199 0.010851 0.015444
16.59361 13.86918 7.92263 0.002387 -0.021113 -0.002684
14.48674 5.41846 13.79832 0.090445 -0.002302 0.007941
13.06425 14.03701 13.75661 0.093089 -0.095587 0.008798
15.18531 5.29159 7.97981 -0.054688 -0.021511 0.019125
13.06761 5.42120 13.79847 -0.009104 0.019173 0.050084
15.17692 13.88290 7.91703 0.027770 0.000527 -0.053317
16.60353 5.29409 7.97977 0.021851 0.038173 -0.061129
14.50308 13.98624 13.67134 0.016192 -0.000089 0.006933
13.03227 14.61557 8.88223 -0.038730 0.000990 -0.046106
15.19202 4.81584 12.71818 -0.069625 -0.029741 -0.016282
16.60853 14.62851 12.56990 -0.071155 0.051882 -0.042221
14.47948 4.72785 9.08333 0.031925 0.034824 -0.088153
16.61047 4.81188 12.71837 0.101733 -0.017800 -0.045926
14.47344 14.63053 8.91020 -0.049105 0.041670 0.001572
13.06092 4.72824 9.08391 -0.028358 -0.006399 0.015127
15.19380 14.61836 12.59351 0.010951 0.048516 -0.002860
16.60050 15.05935 10.11603 -0.012131 0.005595 0.044326
14.48230 4.48894 11.52501 0.057397 -0.018445 0.000706
13.04394 14.96036 11.41191 0.027114 0.017489 -0.024158
15.18792 4.45469 10.28694 -0.023249 -0.005617 0.084234
13.06370 4.49032 11.52637 0.013574 -0.008417 0.038713
15.15350 15.17903 10.09936 -0.062004 -0.017088 -0.029996
16.60643 4.45450 10.28583 0.026875 -0.007819 0.055418
14.47400 15.07575 11.42016 0.032520 -0.008965 -0.002359
7.50829 17.91999 9.14617 -0.042865 -0.123314 0.036766
9.72889 18.31147 9.58296 0.078349 -0.018863 0.050571
8.34550 17.16315 11.25958 0.138311 -0.276393 0.048302
4.17131 15.91539 15.14923 -0.059648 0.032015 -0.112096
8.28302 16.87328 13.56997 0.172766 0.066120 0.023961
6.20703 18.07611 13.05894 0.062971 -0.139559 -0.023260
3.42433 17.01438 9.79781 0.036398 -0.029963 -0.049150
5.15704 18.64312 9.14518 0.126261 -0.037118 0.056341
4.47474 18.88321 11.43169 0.019809 0.005391 -0.006837
5.64229 16.80213 10.91201 -0.031794 -0.007357 0.079907
4.01103 16.89610 13.04963 0.067485 0.077626 0.085104
10.67438 16.70572 12.39635 0.039570 0.030348 0.025054
11.85557 16.99287 10.02796 0.016760 -0.086303 -0.054764
2.12658 17.16760 11.74207 0.052416 0.058447 -0.004752
8.16235 16.19101 7.48711 0.007961 -0.057578 0.019872
5.70902 16.33943 8.19511 -0.043787 0.160544 0.019385
10.38653 16.68346 7.87878 0.032819 0.058322 0.031924
12.78514 16.32774 7.73890 -0.041144 -0.028038 -0.022324
6.43585 16.15714 14.98091 0.165805 -0.020790 0.011620
13.33786 16.93250 11.94532 -0.132927 0.114497 0.076383
9.91037 15.67965 14.90112 0.120912 0.041109 -0.102239
12.48868 16.06890 14.21120 -0.080359 -0.054352 -0.160604
7.91136 14.89675 16.20160 0.092603 0.137182 -0.006120
14.28261 17.19350 9.58858 0.046402 -0.076332 0.014528
-----------------------------------------------------------------------------------
total drift: 0.069833 0.065537 0.073000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2067.1530899112 eV
energy without entropy= -2067.1626048614 energy(sigma->0) = -2067.15626156
d Force = 0.9085821E-02[ 0.158E-02, 0.166E-01] d Energy = 0.9213083E-02-0.127E-03
d Force = 0.4797625E+01[ 0.493E+01, 0.466E+01] d Ewald = 0.4797670E+01-0.454E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 54( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.1519953E-01 (-0.6772974E+00)
number of electron 1023.9999569 magnetization
augmentation part 87.8342325 magnetization
free energy = -0.206716828849E+04 energy without entropy= -0.206718216554E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 54( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.1782191E-01 (-0.1029685E-01)
number of electron 1023.9999570 magnetization
augmentation part 87.8173689 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2042
0.2042
free energy = -0.206718611040E+04 energy without entropy= -0.206720109744E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 54( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) : 0.1015879E-01 (-0.2539985E-02)
number of electron 1023.9999569 magnetization
augmentation part 87.8335487 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5140
0.8768 0.1513
free energy = -0.206717595161E+04 energy without entropy= -0.206718907453E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 54( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.9161964E-03 (-0.7558011E-03)
number of electron 1023.9999569 magnetization
augmentation part 87.8334368 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5819
1.3862 0.2155 0.1442
free energy = -0.206717686780E+04 energy without entropy= -0.206719069221E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 54( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.1493874E-02 (-0.8124450E-03)
number of electron 1023.9999569 magnetization
augmentation part 87.8293592 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6223
1.7264 0.4600 0.1688 0.1340
free energy = -0.206717537393E+04 energy without entropy= -0.206718895798E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 54( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.5627230E-04 (-0.5915291E-03)
number of electron 1023.9999569 magnetization
augmentation part 87.8334431 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7284
2.2185 0.9242 0.2219 0.1530 0.1245
free energy = -0.206717543020E+04 energy without entropy= -0.206718850265E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 54( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.5052837E-03 (-0.3385995E-03)
number of electron 1023.9999569 magnetization
augmentation part 87.8277336 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6620
2.3187 0.9554 0.2407 0.1865 0.1476 0.1234
free energy = -0.206717492492E+04 energy without entropy= -0.206718849163E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 54( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) : 0.5109067E-03 (-0.1262836E-03)
number of electron 1023.9999569 magnetization
augmentation part 87.8307463 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6181
2.3340 0.9402 0.3976 0.2290 0.1221 0.1578 0.1462
free energy = -0.206717441401E+04 energy without entropy= -0.206718801444E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 54( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.2725390E-04 (-0.2300209E-04)
number of electron 1023.9999569 magnetization
augmentation part 87.8308279 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6568
2.3499 1.0208 1.0208 0.2455 0.2037 0.1541 0.1217 0.1383
free energy = -0.206717438676E+04 energy without entropy= -0.206718777707E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 54( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.2035355E-04 (-0.1776433E-04)
number of electron 1023.9999569 magnetization
augmentation part 87.8311803 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6375
2.3693 1.1711 1.1711 0.2521 0.2206 0.1532 0.1504 0.1208 0.1288
free energy = -0.206717440711E+04 energy without entropy= -0.206718779194E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 54( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) : 0.4021353E-04 (-0.1449807E-04)
number of electron 1023.9999569 magnetization
augmentation part 87.8314203 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6309
2.3865 1.2346 1.2346 0.4562 0.2577 0.2087 0.1564 0.1414 0.1222 0.1111
free energy = -0.206717436690E+04 energy without entropy= -0.206718779378E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 54( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1630709E-05 (-0.4358858E-05)
number of electron 1023.9999569 magnetization
augmentation part 87.8314203 magnetization
free energy = -0.206717436853E+04 energy without entropy= -0.206718783931E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
1 -57.8171 2 -57.7893 3 -57.7811 4 -57.7990 5 -57.8066
6 -57.7787 7 -57.8209 8 -57.8239 9 -57.7978 10 -57.8269
11 -57.8191 12 -57.7688 13 -57.8257 14 -57.7982 15 -57.7676
16 -57.8196 17 -57.7962 18 -57.8012 19 -57.8287 20 -57.7790
21 -57.8107 22 -57.8096 23 -57.9109 24 -57.8064 25 -57.8049
26 -57.8033 27 -57.7992 28 -57.7949 29 -57.9102 30 -57.7967
31 -57.8602 32 -57.8177 33 -57.7939 34 -57.8243 35 -57.8174
36 -57.7924 37 -57.9236 38 -57.8094 39 -58.2945 40 -57.8207
41 -57.8131 42 -57.9321 43 -57.8148 44 -58.1961 45 -58.5184
46 -57.8144 47 -58.0519 48 -57.7922 49 -57.8187 50 -58.2292
51 -57.8029 52 -58.1500 53 -57.8202 54 -57.8208 55 -57.8290
56 -57.7966 57 -57.8312 58 -57.7899 59 -57.9316 60 -57.8217
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624 1.7771 -0.00000
625 1.7988 -0.00000
626 1.8575 -0.00000
627 1.8777 -0.00000
628 1.8941 -0.00000
629 1.9147 -0.00000
630 1.9228 -0.00000
631 1.9468 -0.00000
632 1.9516 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.194 13.556 -0.000 -0.000 0.000 -0.000 -0.001 -0.000
13.556 18.026 -0.000 -0.000 0.000 -0.000 -0.001 -0.000
-0.000 -0.000 -4.329 0.000 -0.000 8.467 -0.000 -0.000
-0.000 -0.000 0.000 -4.321 -0.001 -0.000 8.458 0.002
0.000 0.000 -0.000 -0.001 -4.329 -0.000 0.002 8.467
-0.000 -0.000 8.467 -0.000 -0.000 -18.698 0.000 0.000
-0.001 -0.001 -0.000 8.458 0.002 0.000 -18.689 -0.003
-0.000 -0.000 -0.000 0.002 8.467 0.000 -0.003 -18.697
total augmentation occupancy for first ion, spin component: 1
8.268 -3.690 0.014 0.158 -0.011 0.002 0.025 -0.002
-3.690 1.704 -0.008 -0.093 0.006 -0.001 -0.014 0.001
0.014 -0.008 1.819 -0.004 0.004 0.172 -0.001 0.000
0.158 -0.093 -0.004 1.218 0.026 -0.001 0.078 0.006
-0.011 0.006 0.004 0.026 1.833 0.000 0.006 0.173
0.002 -0.001 0.172 -0.001 0.000 0.017 -0.000 0.000
0.025 -0.014 -0.001 0.078 0.006 -0.000 0.005 0.001
-0.002 0.001 0.000 0.006 0.173 0.000 0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 515.47584 515.47584 515.47584
Ewald 291254.59197-86976.58522 57259.30445 -829.70113 1672.86435 -626.59562
Hartree290417.16227-69230.31138 76937.93365 -702.54343 1517.19382 -580.73544
E(xc) -3999.94483 -4045.45179 -4058.34700 -0.53123 1.91257 -0.83620
Local ************143637.65568************ 1520.55010 -3167.09455 1212.81285
n-local -527.74701 -584.52460 -520.82417 -5.66557 -18.97287 -0.72784
augment 1000.74119 1038.18954 1021.92617 6.96337 4.04208 2.09426
Kinetic 14848.92116 15621.56508 15737.85606 15.27012 -8.28727 -3.93288
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 60.8588690 -23.9868398 -25.1481534 4.3422347 1.6581317 2.0791361
in kB 8.6904367 -3.4252381 -3.5910696 0.6200561 0.2367755 0.2968935
external PRESSURE = 0.5580430 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 11220.00
direct lattice vectors reciprocal lattice vectors
17.000000000 0.000000000 0.000000000 0.058823529 0.000000000 0.000000000
0.000000000 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000
0.000000000 0.000000000 22.000000000 0.000000000 0.000000000 0.045454545
length of vectors
17.000000000 30.000000000 22.000000000 0.058823529 0.033333333 0.045454545
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.195E+03 -.141E+04 0.601E+03 -.194E+03 0.140E+04 -.595E+03 -.893E+00 0.845E+01 -.562E+01 -.839E-01 0.606E-02 0.371E-01
0.267E+03 -.153E+04 -.133E+03 -.265E+03 0.152E+04 0.131E+03 -.261E+01 0.840E+01 0.194E+01 -.565E-01 -.174E-01 -.164E-01
0.437E+02 -.944E+03 0.513E+02 -.447E+02 0.949E+03 -.506E+02 0.109E+01 -.417E+01 -.700E+00 -.875E-01 0.107E-01 0.898E-02
0.326E+03 -.110E+04 -.585E+03 -.325E+03 0.110E+04 0.585E+03 -.558E+00 -.109E+01 0.420E+00 -.431E-01 0.746E-02 -.359E-01
-.182E+03 -.125E+04 -.401E+03 0.182E+03 0.125E+04 0.400E+03 0.234E+00 0.278E+01 0.959E+00 0.301E-01 -.147E-01 0.236E-01
-.179E+03 -.128E+04 0.205E+03 0.180E+03 0.128E+04 -.205E+03 -.135E+01 0.112E+01 -.128E+00 0.646E-01 -.136E-01 0.180E-01
0.511E+03 -.123E+04 -.206E+03 -.504E+03 0.123E+04 0.204E+03 -.748E+01 0.190E+01 0.203E+01 0.165E-01 0.579E-02 -.248E-01
0.436E+02 -.862E+03 0.105E+04 -.426E+02 0.863E+03 -.105E+04 -.986E+00 -.102E+01 -.599E+01 -.321E-02 -.241E-01 -.223E-01
0.221E+03 -.879E+03 0.935E+03 -.219E+03 0.882E+03 -.930E+03 -.205E+01 -.263E+01 -.457E+01 -.721E-01 0.243E-02 0.255E-01
-.129E+03 -.104E+04 0.911E+03 0.129E+03 0.103E+04 -.907E+03 0.192E-01 0.332E+00 -.361E+01 0.580E-01 -.205E-01 -.156E-01
-.269E+03 -.100E+04 0.961E+03 0.266E+03 0.100E+04 -.954E+03 0.311E+01 -.451E+00 -.740E+01 0.471E-01 -.169E-02 0.105E-01
0.805E+02 -.954E+03 -.965E+03 -.806E+02 0.953E+03 0.964E+03 0.293E+00 0.113E+01 0.943E+00 -.698E-02 -.220E-01 0.274E-01
-.358E+03 -.133E+04 -.383E+03 0.354E+03 0.133E+04 0.379E+03 0.332E+01 0.413E+01 0.383E+01 0.189E-01 -.226E-02 -.245E-02
-.246E+03 -.884E+03 -.103E+04 0.243E+03 0.883E+03 0.103E+04 0.259E+01 0.949E+00 0.365E+01 0.370E-02 -.172E-01 0.243E-01
-.314E+03 -.104E+04 -.929E+03 0.310E+03 0.103E+04 0.922E+03 0.394E+01 0.209E+01 0.695E+01 -.165E-02 -.289E-02 0.336E-02
-.486E+02 -.573E+03 -.124E+04 0.491E+02 0.575E+03 0.124E+04 -.463E+00 -.188E+01 0.740E+01 0.888E-02 -.915E-02 0.119E-01
-.392E+03 -.132E+04 0.353E+03 0.385E+03 0.131E+04 -.351E+03 0.698E+01 0.333E+01 -.153E+01 0.228E-01 -.189E-03 0.103E-01
-----------------------------------------------------------------------------------------------
-.501E+00 -.126E+03 -.132E+02 -.284E-12 0.500E-11 -.966E-12 0.777E+00 0.126E+03 0.128E+02 -.209E+00 -.115E+00 0.464E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84324 9.52321 5.75042 -0.041983 -0.023910 -0.004795
1.74721 9.72895 15.85633 0.013565 -0.025537 -0.024137
0.33099 9.71566 15.85967 -0.073571 0.003540 -0.015717
2.42154 9.52331 5.75915 -0.008826 -0.011561 0.025847
0.29166 10.75025 5.95934 -0.013175 -0.022789 0.010709
2.45429 8.50206 15.73499 -0.013488 -0.018466 0.009812
3.86634 10.98229 15.70575 -0.006773 0.014587 -0.007987
1.72002 8.29429 5.91069 0.003700 -0.028179 0.014710
3.87243 8.51899 15.72421 -0.051397 -0.035939 0.005830
1.70827 10.74659 5.92855 0.010751 -0.030863 0.008743
0.30129 8.29400 5.92086 -0.026107 -0.003005 0.003660
2.44722 10.95977 15.69199 -0.007235 0.019281 -0.032762
3.82680 11.90688 6.31664 0.010303 -0.005725 -0.003483
1.74861 7.32540 15.34301 -0.003970 0.044184 0.031524
0.32143 12.08464 15.21494 -0.024158 -0.015443 -0.021924
2.42988 7.13624 6.34406 0.020088 -0.026336 0.021268
0.32905 7.31271 15.35421 -0.013408 0.049072 0.036166
2.40898 11.90596 6.35026 -0.027546 0.026846 -0.015165
3.85017 7.13850 6.34584 -0.010726 -0.000033 0.014970
1.73686 12.10384 15.23673 -0.006409 0.001066 -0.001941
0.28938 12.95486 7.07005 0.005038 0.014081 -0.010457
2.45054 6.28303 14.67933 -0.006616 0.038614 0.035767
3.84471 13.23439 14.70208 -0.016528 -0.075612 -0.085510
1.72741 6.11598 7.04840 -0.038664 0.006213 0.004146
3.86762 6.29448 14.67548 0.015125 -0.003577 -0.018891
1.70590 12.93967 7.03899 -0.036297 0.031838 -0.004266
0.30776 6.11111 7.04816 0.024041 0.005363 0.007593
2.43707 13.15932 14.59099 -0.020962 0.009883 0.003158
3.82237 13.79884 7.86554 -0.021789 0.019557 0.015307
1.74068 5.42198 13.79236 0.007445 -0.023553 -0.015087
0.31687 13.96410 13.61845 -0.023524 0.045622 -0.024128
2.43489 5.30217 7.98128 -0.020936 -0.001349 -0.009463
0.32220 5.41735 13.79540 -0.016253 -0.018708 -0.021992
2.41434 13.81278 7.90027 -0.019097 -0.038627 0.004807
3.85270 5.30426 7.98315 0.024200 0.011383 -0.024353
1.73049 13.98642 13.65007 -0.026913 0.026790 0.046896
0.29952 14.57624 8.95202 -0.020172 -0.008623 0.007784
2.44277 4.81073 12.71700 -0.014585 -0.011007 -0.040656
3.86608 14.75113 12.66870 0.028239 0.050970 0.038880
1.72977 4.73521 9.08175 0.032095 -0.006912 -0.002139
3.86162 4.81399 12.71622 -0.017429 0.001878 0.014785
1.71461 14.50689 8.94428 -0.016203 -0.005007 0.007333
0.31129 4.73242 9.08131 0.007958 -0.009707 -0.008234
2.42965 14.65171 12.61123 -0.019893 -0.015594 0.011855
3.85609 14.87722 10.12037 0.019229 -0.035743 0.006245
1.73393 4.47898 11.52433 -0.013783 0.013189 0.009477
0.29766 15.04820 11.37551 -0.034827 0.024371 0.004356
2.43732 4.45354 10.28617 0.022702 -0.001189 0.027577
0.31511 4.48098 11.52344 -0.017299 0.014422 0.050698
2.43226 14.92771 10.10514 0.023422 0.006843 0.000901
3.85579 4.45438 10.28791 -0.009043 -0.000501 -0.019757
1.73806 15.06912 11.39571 -0.030369 -0.019851 -0.001648
8.10124 9.52948 5.78575 -0.018677 0.021833 -0.027949
5.99246 9.76146 15.85595 0.022645 0.014460 -0.026734
4.57355 9.75493 15.85086 -0.017042 -0.008819 -0.018453
6.67934 9.52784 5.76324 0.013887 0.000309 -0.012768
4.54497 10.75219 5.88379 -0.011268 -0.001517 0.005971
6.69526 8.52502 15.72235 0.020883 0.002632 0.027945
8.12153 10.97793 15.74185 -0.022608 0.026022 -0.058332
5.97442 8.30145 5.91530 -0.002588 -0.028375 -0.001104
8.11295 8.51094 15.74067 -0.026445 -0.016197 0.008723
5.96841 10.75711 5.88010 -0.012794 0.020193 0.000851
4.55428 8.29668 5.90622 -0.025260 -0.007421 -0.002620
6.69130 10.99787 15.74666 0.062539 -0.000605 -0.056494
8.09962 11.94054 6.28887 -0.032464 -0.005750 -0.011080
5.99238 7.35467 15.32212 -0.042409 -0.004500 0.000855
4.56313 12.17535 15.34148 -0.018246 0.006015 0.009480
6.68055 7.14368 6.35773 0.033594 -0.018927 0.006235
4.57435 7.34821 15.32428 -0.009521 0.019693 0.000654
6.67051 11.93260 6.27148 -0.043878 -0.006674 -0.011175
8.09947 7.14164 6.36365 -0.008972 0.001251 -0.004921
5.98847 12.19559 15.39855 -0.001013 -0.009011 0.016352
4.52707 12.94594 6.97391 -0.021013 -0.002599 -0.006992
6.69433 6.30049 14.67282 0.014674 -0.016979 -0.026451
8.13864 13.29914 14.80578 0.004104 -0.030115 0.062239
5.97637 6.12299 7.05567 -0.043163 -0.005575 0.008117
8.11080 6.29421 14.68003 -0.021034 -0.011841 -0.010416
5.94925 12.97019 6.92249 -0.027706 -0.021519 -0.017414
4.55690 6.12111 7.05218 0.021854 -0.003512 0.016718
6.70154 13.32205 14.86050 -0.022971 -0.063031 -0.048516
8.07997 13.92839 7.73284 -0.006154 0.068301 0.021226
5.98675 5.43663 13.78572 -0.023566 0.004626 0.007370
4.53556 14.25857 13.92120 0.029137 -0.027648 -0.022644
6.68345 5.30395 7.98465 -0.025807 -0.002599 -0.001013
4.56892 5.43271 13.78649 0.070345 -0.001856 0.000547
6.65442 13.85579 7.77496 -0.034138 -0.007408 -0.005675
8.10115 5.30072 7.98579 0.011142 -0.008099 -0.001878
6.01965 14.25580 13.92842 -0.023850 -0.027716 -0.039665
4.54265 14.48403 8.89569 -0.001261 0.040840 -0.024350
6.68995 4.81888 12.71484 0.031097 0.010636 0.035869
8.09462 14.66298 12.65388 0.001972 -0.007337 0.002766
5.97860 4.73713 9.08442 0.003668 -0.006416 -0.001039
8.10884 4.82110 12.71702 0.001619 -0.007963 -0.007797
5.97239 14.38138 8.93720 0.001409 0.089418 -0.031680
4.55974 4.73732 9.08421 0.011237 0.002298 -0.024080
6.69496 14.46471 12.65748 -0.007861 -0.066445 -0.034104
8.07868 14.64155 10.12735 0.049969 0.064964 0.045701
5.98191 4.48310 11.52492 0.024540 -0.006004 -0.009990
4.59013 14.85400 11.39809 0.001281 -0.005569 -0.006584
6.68628 4.45568 10.28847 0.036196 -0.004512 -0.016326
4.56479 4.48135 11.52493 -0.022103 -0.006715 -0.020931
6.68894 14.52019 10.17139 0.020812 0.057394 0.001700
8.10538 4.45687 10.28977 -0.037523 -0.011407 0.005653
5.99811 14.62217 11.42584 -0.000312 0.012757 0.007442
12.34989 9.52127 5.80967 -0.025017 0.019941 0.004799
10.24158 9.71187 15.89640 -0.026137 -0.022604 0.016612
8.82282 9.73612 15.88360 -0.038845 0.043035 -0.043391
10.93216 9.52400 5.80852 0.014892 0.048087 -0.013151
8.80826 10.75688 5.92486 0.004493 0.015765 -0.041082
10.94610 8.47604 15.78697 0.052614 -0.008950 -0.022834
12.37705 10.92020 15.71582 -0.006232 0.019602 -0.012067
10.22476 8.29775 5.94088 0.014593 0.017210 -0.003068
12.36843 8.46939 15.79003 -0.030927 -0.049376 -0.038216
10.22865 10.75314 5.95261 -0.037526 0.032752 -0.047777
8.80689 8.30158 5.93865 -0.042183 0.004050 -0.012068
10.95748 10.92514 15.71940 0.012319 0.008040 0.034344
12.35435 11.91403 6.38033 -0.023521 0.014883 -0.035064
10.23685 7.31565 15.36883 -0.005389 0.041190 -0.004129
8.83836 12.13443 15.35099 0.006856 -0.003635 0.051634
10.93093 7.13429 6.36112 -0.006517 -0.027308 0.020263
8.81619 7.33521 15.34863 0.026398 -0.008599 0.011353
10.93389 11.92188 6.36155 -0.021501 0.000728 -0.031403
12.34884 7.13060 6.35841 0.006237 -0.041711 0.019337
10.25098 12.08102 15.29046 -0.038184 0.039790 0.047905
8.80328 13.00908 6.90126 -0.022564 -0.009518 0.006320
10.94264 6.27356 14.69942 -0.008573 0.000637 0.015024
12.36668 13.09991 14.61746 0.013850 0.019014 0.025048
10.22497 6.11406 7.05804 -0.007001 -0.016513 0.007893
12.36198 6.26609 14.70276 0.012051 0.028275 0.044917
10.22211 12.99996 6.95768 -0.056882 -0.033197 -0.014421
8.80595 6.11816 7.05910 0.029865 0.008513 -0.012960
10.96886 13.09598 14.60780 0.004504 0.000968 0.045590
12.33776 13.91320 7.80904 -0.002365 -0.010878 -0.009400
10.23454 5.43053 13.79474 -0.020668 -0.030742 -0.006313
8.83629 14.09637 13.78423 0.026150 -0.017799 0.048643
10.93318 5.29481 7.98508 -0.004109 -0.000783 -0.022503
8.81547 5.43320 13.79125 0.037360 0.005384 0.008191
10.91713 13.92387 7.78586 0.005219 0.029198 -0.005264
12.35184 5.29114 7.98352 0.029681 0.023907 -0.043722
10.25195 14.00195 13.72725 0.011408 -0.031189 0.014072
8.74344 14.60668 8.84402 0.001371 0.076917 0.036419
10.93969 4.82211 12.71887 0.007868 -0.013948 0.008447
12.35343 14.61302 12.64449 0.019123 -0.147510 0.006375
10.22853 4.73224 9.08697 -0.013557 -0.000388 -0.036269
12.35935 4.82065 12.71997 0.000745 -0.030048 -0.037855
10.21218 14.73377 8.79040 -0.022061 0.042163 0.071976
8.80933 4.73417 9.08550 0.019445 -0.014492 0.000945
10.91568 14.58799 12.56894 0.007059 0.116913 0.075531
12.32365 14.92102 10.12675 0.030876 -0.038171 -0.023336
10.23205 4.48919 11.52731 0.004712 -0.007881 -0.001961
8.75757 14.93547 11.35633 0.031434 0.019881 0.013484
10.93707 4.45649 10.29088 0.016409 -0.003152 0.009866
8.81353 4.48761 11.52624 0.029305 -0.010562 0.001398
10.90254 14.95406 10.07664 0.008425 0.018962 0.037602
12.35623 4.45670 10.29056 -0.023177 -0.006929 0.011215
10.20811 14.93871 11.35393 0.038565 -0.005291 0.042630
16.59078 9.52328 5.79812 -0.034161 -0.039171 0.017101
14.49860 9.70139 15.87808 0.012864 0.033885 0.018904
13.08205 9.69826 15.89545 -0.029658 -0.035270 -0.015942
15.17444 9.52279 5.80953 0.036409 -0.000573 -0.002528
13.05496 10.74523 5.97308 0.019702 0.014365 -0.000854
15.20546 8.47162 15.76728 -0.020165 0.018948 -0.000659
16.62364 10.93346 15.67101 -0.025667 -0.005528 -0.005226
14.47113 8.29196 5.93415 0.029033 0.016345 0.009525
16.62519 8.47935 15.75696 -0.002410 0.008320 -0.002393
14.47037 10.74902 5.98322 -0.007106 -0.052127 -0.015340
13.05426 8.29210 5.93694 -0.006394 0.002492 0.003631
15.20375 10.92818 15.68063 -0.028633 0.042306 -0.001980
16.58847 11.90492 6.41219 0.025040 0.029286 0.011813
14.49538 7.29992 15.37353 -0.022683 0.057525 0.019146
13.08287 12.07153 15.27068 0.025029 0.011150 0.023169
15.17999 7.12926 6.35230 0.014258 -0.005500 0.014711
13.07351 7.30007 15.37992 -0.015580 0.026245 0.003685
15.17408 11.90700 6.42179 -0.039650 -0.019227 0.004667
16.59841 7.13180 6.35047 0.010771 -0.021698 0.008266
14.50197 12.07943 15.24659 -0.007002 0.004526 -0.002543
13.05994 12.96988 7.01410 -0.011906 0.020443 -0.014779
15.20071 6.26134 14.69993 -0.066008 0.024324 0.026018
16.61499 13.10615 14.51817 0.000358 0.002277 -0.012193
14.47657 6.10660 7.05010 -0.037955 -0.015788 0.011374
16.61867 6.26611 14.69451 0.018884 0.019727 0.026635
14.47308 12.96483 7.06631 -0.030926 0.011088 -0.015877
13.05710 6.10716 7.05223 0.004823 -0.023685 0.018073
15.20488 13.11287 14.54446 -0.043336 0.005312 0.010933
16.59296 13.86916 7.92365 -0.003805 -0.020419 -0.011398
14.48777 5.41747 13.79938 0.006299 -0.015214 -0.008842
13.06548 14.03809 13.75896 0.048019 -0.118001 -0.014022
15.18508 5.29103 7.97968 -0.024235 0.001022 -0.010365
13.06774 5.42032 13.79921 0.007798 0.007904 0.029681
15.17663 13.88301 7.91690 -0.002880 0.016636 -0.027826
16.60380 5.29390 7.97965 0.003035 0.024606 -0.039978
14.50370 13.98702 13.67173 0.016262 -0.000890 0.020167
13.03031 14.61457 8.88234 -0.011597 -0.002833 -0.057131
15.19149 4.81450 12.71895 0.016829 -0.024640 -0.015407
16.60712 14.63038 12.56975 -0.036331 0.038419 -0.019669
14.47981 4.72817 9.08274 0.015661 0.012642 -0.028627
16.61159 4.81133 12.71908 0.004764 -0.023249 -0.056507
14.47189 14.63163 8.90995 -0.027366 0.028849 -0.003997
13.06109 4.72805 9.08426 -0.021849 0.008487 -0.024571
15.19308 14.61996 12.59374 0.010267 0.047130 0.003785
16.59994 15.06026 10.11652 -0.031150 0.006874 0.029790
14.48294 4.48833 11.52533 0.017882 -0.016060 0.009127
13.04324 14.95797 11.41128 0.049014 0.027497 0.018925
15.18794 4.45491 10.28750 -0.002885 -0.004567 0.044042
13.06395 4.48987 11.52663 0.017198 -0.013965 0.010197
15.15255 15.17814 10.09959 -0.051715 -0.000611 -0.033634
16.60680 4.45447 10.28608 -0.004872 -0.010982 0.066247
14.47299 15.07832 11.42056 0.031065 -0.036863 -0.011833
7.51262 17.91560 9.15013 -0.035331 -0.098763 0.070118
9.73413 18.31469 9.58454 0.035716 -0.044182 0.076215
8.35445 17.14833 11.25989 0.111304 -0.249954 -0.025009
4.17453 15.92083 15.14684 -0.053874 0.019082 -0.106881
8.29226 16.87647 13.56864 0.142202 0.091574 0.052290
6.21031 18.07409 13.06186 0.053040 -0.138931 -0.043566
3.42599 17.01581 9.79577 0.055047 -0.039121 -0.049726
5.16378 18.64339 9.14659 0.103637 -0.015224 0.053156
4.47835 18.88677 11.43192 0.024568 0.005335 0.024650
5.64234 16.80418 10.91484 -0.021575 -0.035712 0.069585
4.00947 16.90039 13.05120 0.065685 0.063706 0.048161
10.67912 16.70253 12.40269 0.059641 0.002756 0.002562
11.85631 16.98697 10.03219 0.011944 -0.028040 -0.058727
2.12872 17.17188 11.73341 0.050967 0.055726 0.012828
8.16170 16.19205 7.48990 0.012772 -0.058997 0.009290
5.70570 16.34597 8.19587 -0.042506 0.138881 0.018047
10.38374 16.68516 7.88232 0.046814 0.054070 0.003691
12.77490 16.32375 7.73676 -0.020743 -0.026185 -0.038286
6.43987 16.15801 14.97602 0.166991 -0.027363 0.023690
13.34368 16.93040 11.94530 -0.140523 0.114607 0.058212
9.91896 15.68242 14.90143 0.128671 0.052123 -0.078797
12.50016 16.06679 14.21102 -0.102496 -0.035993 -0.145547
7.91919 14.90210 16.19745 0.091504 0.155686 0.002437
14.28009 17.18993 9.57903 0.047405 -0.080709 0.026977
-----------------------------------------------------------------------------------
total drift: 0.066408 0.073507 0.068497
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2067.1743685266 eV
energy without entropy= -2067.1878393115 energy(sigma->0) = -2067.17885879
d Force = 0.2115859E-01[ 0.159E-01, 0.264E-01] d Energy = 0.2127862E-01-0.120E-03
d Force =-0.3623254E+01[-0.349E+01,-0.376E+01] d Ewald =-0.3623220E+01-0.335E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.021279 1 .order -0.021159 -0.026418 -0.015899
(g-gl).g = 0.802E-01 g.g = 0.798E-01 gl.gl = 0.793E-01
g(Force) = 0.798E-01 g(Stress)= 0.000E+00 ortho = 0.442E-02
gamma = 1.01134
trial = 0.31346
opt step = 0.72264 (harmonic = 0.78723) maximal distance =0.02646504
next E = -2067.185013 (d E = -0.03192)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 55( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.1588967E-02 (-0.1154307E+01)
number of electron 1023.9999576 magnetization
augmentation part 87.8306676 magnetization
free energy = -0.206717595586E+04 energy without entropy= -0.206719556771E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 55( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.3057105E-01 (-0.1758792E-01)
number of electron 1023.9999576 magnetization
augmentation part 87.8170949 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2046
0.2046
free energy = -0.206720652691E+04 energy without entropy= -0.206722707824E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 55( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.1750370E-01 (-0.4387443E-02)
number of electron 1023.9999576 magnetization
augmentation part 87.8355679 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5160
0.8803 0.1518
free energy = -0.206718902321E+04 energy without entropy= -0.206720760768E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 55( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.1595447E-02 (-0.1333535E-02)
number of electron 1023.9999576 magnetization
augmentation part 87.8296932 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5837
1.3916 0.2149 0.1445
free energy = -0.206719061866E+04 energy without entropy= -0.206721018241E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 55( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.2627716E-02 (-0.1404418E-02)
number of electron 1023.9999576 magnetization
augmentation part 87.8240945 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6246
1.7316 0.4630 0.1693 0.1343
free energy = -0.206718799094E+04 energy without entropy= -0.206720703270E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 55( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.1082950E-03 (-0.9414491E-03)
number of electron 1023.9999576 magnetization
augmentation part 87.8334216 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7285
2.2200 0.9217 0.2223 0.1535 0.1251
free energy = -0.206718809924E+04 energy without entropy= -0.206720658880E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 55( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.7987364E-03 (-0.5606312E-03)
number of electron 1023.9999576 magnetization
augmentation part 87.8307400 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6607
2.3148 0.9561 0.2391 0.1834 0.1473 0.1238
free energy = -0.206718730050E+04 energy without entropy= -0.206720625925E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 55( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.9165905E-03 (-0.2535833E-03)
number of electron 1023.9999576 magnetization
augmentation part 87.8321910 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6116
2.3331 0.9434 0.3602 0.2266 0.1216 0.1548 0.1414
free energy = -0.206718638391E+04 energy without entropy= -0.206720547283E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 55( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) : 0.5534914E-04 (-0.5779846E-04)
number of electron 1023.9999576 magnetization
augmentation part 87.8301272 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6199
2.3405 0.8968 0.8968 0.2390 0.1871 0.1526 0.1282 0.1180
free energy = -0.206718632856E+04 energy without entropy= -0.206720517936E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 55( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.1702484E-04 (-0.4215743E-04)
number of electron 1023.9999576 magnetization
augmentation part 87.8273970 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6343
2.3695 1.1642 1.1642 0.2535 0.2201 0.1564 0.1456 0.1242 0.1115
free energy = -0.206718634559E+04 energy without entropy= -0.206720512287E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 55( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.6878289E-04 (-0.2415980E-04)
number of electron 1023.9999576 magnetization
augmentation part 87.8276582 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6290
2.3889 1.2345 1.2345 0.4347 0.2575 0.2089 0.1576 0.1423 0.1233 0.1078
free energy = -0.206718627680E+04 energy without entropy= -0.206720517405E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 55( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.1534579E-05 (-0.6798701E-05)
number of electron 1023.9999576 magnetization
augmentation part 87.8276582 magnetization
free energy = -0.206718627834E+04 energy without entropy= -0.206720519924E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
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E-fermi : -2.2632 XC(G=0): -2.7069 alpha+bet : -2.4308
Fermi energy: -2.2632260360
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 515.47584 515.47584 515.47584
Ewald 291267.03559-86957.85718 57232.45292 -841.42274 1676.55399 -622.01010
Hartree290426.83254-69215.60347 76917.80315 -711.96329 1520.73798 -576.40256
E(xc) -3999.98890 -4045.49603 -4058.42208 -0.51979 1.89944 -0.84041
Local ************143604.26900************ 1541.69201 -3174.22455 1203.52041
n-local -527.52311 -584.14963 -520.48703 -6.17110 -18.69661 -0.78146
augment 1000.87275 1038.06928 1021.81923 7.14344 3.90952 2.20126
Kinetic 14848.94874 15621.66193 15737.95124 15.62752 -8.68459 -3.82947
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 61.3885213 -23.6302716 -25.4677263 4.3860473 1.4951813 1.8576843
in kB 8.7660693 -3.3743213 -3.6367035 0.6263124 0.2135067 0.2652709
external PRESSURE = 0.5850148 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 11220.00
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-----------------------------------------------------------------------------------------------
-.296E+00 -.126E+03 -.126E+02 -.284E-12 0.118E-10 0.318E-11 0.686E+00 0.126E+03 0.126E+02 -.326E+00 -.309E-01 0.514E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84301 9.52253 5.75153 -0.031194 0.032332 -0.001345
1.74697 9.72858 15.85818 -0.053624 0.006392 -0.040272
0.32889 9.71591 15.86054 0.051690 -0.019666 -0.012332
2.42127 9.52312 5.76130 -0.001744 -0.044095 0.018107
0.29102 10.74996 5.96187 -0.012815 -0.063946 -0.004623
2.45321 8.50193 15.73539 0.038183 -0.014148 0.016494
3.86569 10.98165 15.70482 0.008868 0.055481 0.001439
1.72009 8.29395 5.91168 -0.004091 -0.030665 0.015803
3.87188 8.51916 15.72352 -0.045476 -0.003682 0.017011
1.70750 10.74500 5.93105 0.014183 0.030022 0.015840
0.30112 8.29376 5.92119 -0.030945 -0.020460 0.015435
2.44690 10.95985 15.69172 -0.026531 -0.046412 -0.017418
3.82567 11.90695 6.31800 0.006046 -0.021347 -0.019250
1.74961 7.32537 15.34340 -0.136453 0.041735 0.041559
0.31974 12.08288 15.21236 0.038313 -0.011610 -0.004109
2.43059 7.13589 6.34456 -0.020823 -0.033716 0.029952
0.32726 7.31215 15.35534 0.141039 0.063562 0.037944
2.40775 11.90556 6.35156 -0.029634 0.031386 -0.010643
3.85039 7.13892 6.34648 -0.001490 -0.025586 0.026941
1.73556 12.10140 15.23519 -0.015151 0.050154 -0.016642
0.28806 12.95445 7.07138 0.018085 0.030434 -0.003729
2.44983 6.28300 14.67967 0.060392 0.045573 0.039384
3.84278 13.23427 14.70384 -0.010426 -0.059429 -0.124592
1.72724 6.11523 7.04908 -0.001435 0.034175 -0.022608
3.86743 6.29453 14.67491 0.024550 0.024319 -0.000943
1.70423 12.94068 7.03900 -0.025450 0.000186 -0.013500
0.30817 6.11049 7.04849 -0.000076 0.014134 -0.004535
2.43531 13.15787 14.59050 -0.006443 0.006678 0.001440
3.82093 13.80061 7.86476 -0.054084 0.011191 0.008179
1.74110 5.42260 13.79311 -0.057285 -0.046666 -0.041048
0.31499 13.96332 13.61739 0.002049 0.069828 -0.056438
2.43478 5.30173 7.98163 -0.018090 -0.007150 -0.007485
0.32139 5.41759 13.79582 0.090569 -0.030613 -0.020336
2.41223 13.81463 7.89891 0.032370 -0.025954 0.030803
3.85239 5.30318 7.98410 0.048487 0.053548 -0.081599
1.72893 13.98323 13.64768 -0.029340 0.042884 0.051963
0.29862 14.57774 8.95244 -0.018805 -0.010937 0.009524
2.44272 4.81146 12.71746 0.003677 -0.012950 -0.036761
3.86382 14.75205 12.67007 0.046627 0.040721 0.035215
1.72976 4.73502 9.08163 0.022869 -0.016837 0.014735
3.86146 4.81492 12.71681 0.016364 -0.020984 -0.029321
1.71379 14.50931 8.94373 -0.043394 -0.009219 0.009403
0.31126 4.73223 9.08190 0.017957 -0.000964 -0.035232
2.42773 14.64885 12.61000 0.015627 -0.005415 0.035334
3.85408 14.87585 10.12129 0.026043 -0.005426 0.012064
1.73481 4.47875 11.52496 -0.070956 0.013808 -0.021309
0.29686 15.05232 11.37617 -0.040011 0.006237 -0.004101
2.43767 4.45305 10.28569 0.001276 -0.001018 0.071447
0.31450 4.48038 11.52404 0.076665 0.016064 0.048446
2.43022 14.92938 10.10555 0.063175 -0.011834 -0.021639
3.85533 4.45391 10.28807 0.040215 0.000956 -0.023730
1.73718 15.07098 11.39593 -0.059462 -0.010638 0.013214
8.10122 9.53000 5.78476 0.008838 -0.023111 -0.024993
5.99136 9.76171 15.85630 0.096128 0.025557 -0.039308
4.57363 9.75531 15.85095 -0.069894 -0.047204 -0.023630
6.68013 9.52758 5.76279 -0.051080 0.012687 -0.011103
4.54466 10.75257 5.88434 -0.040551 -0.034503 0.009921
6.69632 8.52591 15.72303 -0.106438 -0.032365 0.009298
8.12037 10.97783 15.73991 0.041172 0.008951 -0.051544
5.97442 8.30104 5.91555 0.033482 0.006511 -0.005116
8.11170 8.51140 15.74043 0.100211 -0.031244 0.000689
5.96778 10.75710 5.88008 0.001487 -0.008219 -0.009062
4.55455 8.29696 5.90722 -0.032190 -0.022603 -0.006380
6.69101 10.99764 15.74416 0.022525 0.001964 -0.037169
8.09853 11.94193 6.28632 -0.035936 -0.072057 -0.031345
5.99173 7.35567 15.32126 0.047837 -0.001758 0.003931
4.56179 12.17553 15.34155 -0.019283 -0.013718 0.008948
6.68148 7.14417 6.35793 -0.031351 -0.051504 0.020636
4.57431 7.34958 15.32295 -0.034013 -0.024301 -0.008475
6.66926 11.93223 6.27049 -0.022331 0.034484 0.005818
8.09929 7.14130 6.36415 0.036674 0.035352 -0.025039
5.98746 12.19557 15.39648 0.024556 -0.007878 0.024795
4.52568 12.94610 6.97424 -0.016877 0.017710 0.004571
6.69618 6.30114 14.67220 -0.149597 -0.008417 -0.028902
8.13798 13.30050 14.80652 0.004475 -0.046562 0.086290
5.97622 6.12326 7.05592 -0.016135 -0.002717 0.004693
8.10994 6.29409 14.67882 0.120040 0.040879 0.034440
5.94801 12.97017 6.92253 -0.044844 -0.041334 -0.030598
4.55710 6.12097 7.05258 -0.003366 -0.012663 0.031229
6.70080 13.32102 14.85841 -0.046481 -0.084435 -0.059493
8.07782 13.92737 7.73120 -0.015941 0.096290 0.050396
5.98549 5.43726 13.78573 0.114631 -0.003100 -0.009603
4.53500 14.25827 13.92241 -0.013082 -0.006730 -0.025171
6.68341 5.30387 7.98459 -0.055354 -0.013370 0.017179
4.56982 5.43304 13.78640 -0.009591 0.009492 0.013627
6.65207 13.85551 7.77449 0.007191 -0.010026 -0.013638
8.10081 5.30023 7.98580 0.059790 0.001952 -0.005357
6.01886 14.25377 13.92707 -0.019015 -0.007648 -0.045784
4.54015 14.48659 8.89512 0.005172 0.035467 -0.034762
6.69075 4.81887 12.71473 -0.074156 0.021033 0.050555
8.09361 14.66325 12.65534 0.031829 -0.044923 -0.009715
5.97713 4.73642 9.08445 0.115326 0.004930 -0.020577
8.10762 4.82081 12.71733 0.133757 -0.013453 -0.039399
5.96976 14.38546 8.93424 0.027606 0.118915 0.023453
4.56009 4.73675 9.08411 -0.050208 -0.012277 0.010068
6.69465 14.46329 12.65564 -0.024175 -0.065810 0.022833
8.07748 14.64412 10.12663 0.039635 0.069219 0.074968
5.98171 4.48276 11.52483 0.088027 -0.003350 -0.020445
4.58839 14.85141 11.39926 -0.000394 0.034184 -0.018759
6.68737 4.45495 10.28785 -0.092331 -0.002142 0.005145
4.56557 4.48138 11.52503 -0.090931 -0.000819 -0.006968
6.68629 14.52770 10.16952 0.040387 0.025495 -0.009282
8.10387 4.45637 10.28942 0.106204 -0.012794 0.018309
5.99696 14.62265 11.42559 -0.021038 0.015014 -0.017905
12.34977 9.52178 5.80992 -0.029142 0.007214 0.006656
10.24091 9.71193 15.89378 0.037200 -0.078574 0.026869
8.82380 9.73566 15.88138 -0.142358 0.089350 -0.037839
10.93221 9.52423 5.80888 -0.000479 0.079689 -0.020397
8.80805 10.75713 5.92208 -0.013560 0.069064 -0.023994
10.94685 8.47592 15.78549 -0.027992 0.006468 -0.015935
12.37621 10.91993 15.71321 0.019444 -0.044709 0.026004
10.22503 8.29808 5.94143 0.003093 0.015976 -0.008112
12.36760 8.46975 15.78945 0.019589 -0.079685 -0.046989
10.22818 10.75434 5.95043 -0.022085 -0.001600 -0.052852
8.80724 8.30125 5.93883 -0.062565 0.030847 -0.015047
10.95779 10.92338 15.71795 -0.055351 0.100981 0.012839
12.35367 11.91519 6.37884 0.013718 0.017376 -0.035779
10.23640 7.31572 15.36858 0.075258 0.025765 -0.015057
8.83838 12.13493 15.35245 -0.037759 0.014072 0.027541
10.93089 7.13429 6.36060 -0.002814 -0.030881 0.024185
8.81734 7.33617 15.34836 -0.092279 -0.057924 -0.017997
10.93318 11.92360 6.35789 -0.029716 0.016459 -0.011718
12.34869 7.13048 6.35774 -0.007795 -0.049424 0.024803
10.25012 12.08124 15.29190 0.007845 -0.000729 0.068764
8.80168 13.00976 6.89872 -0.019348 0.008026 0.022331
10.94386 6.27268 14.70000 -0.105171 0.007330 0.008021
12.36585 13.10131 14.62067 0.056662 -0.002144 0.023689
10.22478 6.11387 7.05708 0.020946 -0.024128 0.019730
12.36236 6.26546 14.70344 0.019042 0.019081 0.036900
10.22042 13.00185 6.95431 -0.029204 -0.057219 -0.021670
8.80647 6.11820 7.05856 -0.016444 -0.025914 0.019822
10.96859 13.09678 14.61142 -0.014850 0.030049 0.033927
12.33569 13.91432 7.80709 0.057691 -0.009854 0.001697
10.23325 5.42990 13.79526 0.121751 -0.032796 -0.018928
8.83521 14.10149 13.78850 0.045875 -0.064245 0.037722
10.93321 5.29454 7.98452 -0.001742 0.007373 -0.033764
8.81656 5.43314 13.79113 -0.083379 -0.003174 -0.001742
10.91588 13.92388 7.78416 -0.052801 0.042466 -0.002698
12.35246 5.29091 7.98290 -0.009304 0.007086 -0.015982
10.25141 14.00395 13.73136 0.026882 -0.056441 0.004136
8.74106 14.60960 8.84134 0.018950 0.043474 0.051745
10.94021 4.82132 12.71907 -0.055363 -0.015411 -0.004417
12.35438 14.60981 12.64491 0.042853 -0.147573 0.024450
10.22791 4.73227 9.08609 0.068869 -0.015884 0.008069
12.35940 4.81922 12.71954 0.020070 0.000239 0.026243
10.21044 14.73201 8.79031 0.001226 0.051208 0.084688
8.81036 4.73360 9.08577 -0.082122 -0.001197 -0.029309
10.91769 14.58210 12.57104 -0.045195 0.169256 0.045447
12.32361 14.91945 10.12710 -0.026263 -0.097873 -0.026007
10.23173 4.48840 11.52659 0.066229 0.002895 0.032423
8.75932 14.92476 11.35853 0.004550 0.068241 -0.048175
10.93793 4.45605 10.29071 -0.044708 0.004946 -0.024773
8.81443 4.48690 11.52589 -0.082163 -0.001892 0.016099
10.90149 14.94959 10.07790 0.014604 0.034636 0.021628
12.35618 4.45660 10.29022 0.009739 -0.012230 0.047374
10.20935 14.93491 11.35656 0.045690 -0.040008 0.044982
16.59000 9.52287 5.79949 -0.016401 -0.020100 0.018903
14.49848 9.70238 15.87754 -0.051775 0.020372 0.019188
13.08139 9.69799 15.89397 -0.005880 -0.006361 -0.015674
15.17377 9.52343 5.81066 0.045301 -0.036336 -0.006270
13.05516 10.74531 5.97314 -0.015837 0.046325 0.003370
15.20417 8.47248 15.76698 0.074923 -0.001911 0.001261
16.62293 10.93286 15.66964 -0.096938 0.020666 0.001910
14.47060 8.29256 5.93491 0.023493 0.005866 0.004395
16.62569 8.47918 15.75815 -0.120807 0.009188 -0.005466
14.47008 10.74913 5.98375 0.005838 -0.025339 -0.000821
13.05345 8.29223 5.93714 0.025016 0.010630 0.003468
15.20200 10.92988 15.68060 0.045171 0.000338 -0.000750
16.58792 11.90428 6.41416 0.025561 0.039844 0.018710
14.49625 7.29969 15.37359 -0.124352 0.077562 0.028065
13.08177 12.07047 15.27153 0.060670 0.101315 -0.010709
15.17976 7.12941 6.35197 0.019018 -0.017409 0.022453
13.07294 7.30005 15.38030 0.037633 0.024329 0.001482
15.17427 11.90687 6.42361 -0.085376 -0.043139 -0.011484
16.59820 7.13098 6.35056 0.023361 0.001918 -0.001415
14.50171 12.08089 15.24747 -0.061907 -0.002023 -0.001611
13.06016 12.97163 7.01271 -0.085616 -0.021443 -0.032744
15.19945 6.26046 14.70050 0.080681 0.041669 0.042371
16.61512 13.10625 14.51759 -0.074444 -0.011953 -0.006153
14.47682 6.10608 7.04916 -0.073964 -0.019439 0.020942
16.62007 6.26584 14.69490 -0.140291 0.020761 0.039658
14.47214 12.96431 7.06743 0.016924 0.036410 -0.020540
13.05648 6.10664 7.05143 0.059217 -0.016299 0.011901
15.20441 13.11463 14.54575 0.001862 -0.002362 0.005229
16.59212 13.86915 7.92498 -0.012186 -0.019548 -0.022878
14.48911 5.41617 13.80075 -0.103336 -0.032001 -0.030908
13.06708 14.03951 13.76201 -0.009716 -0.150027 -0.044454
15.18478 5.29030 7.97950 0.015172 0.030609 -0.049058
13.06790 5.41916 13.80018 0.029694 -0.006471 0.003404
15.17625 13.88317 7.91673 -0.042247 0.037309 0.004949
16.60417 5.29364 7.97948 -0.021195 0.007133 -0.012554
14.50452 13.98804 13.67224 0.015167 -0.002258 0.037860
13.02775 14.61325 8.88247 0.023465 -0.007513 -0.071724
15.19079 4.81276 12.71997 0.128695 -0.017921 -0.014538
16.60527 14.63282 12.56955 0.008662 0.020822 0.009490
14.48023 4.72860 9.08198 -0.005902 -0.016122 0.048742
16.61304 4.81062 12.72002 -0.120857 -0.030495 -0.070709
14.46987 14.63306 8.90962 0.000833 0.013515 -0.010878
13.06131 4.72781 9.08472 -0.013314 0.028036 -0.076640
15.19213 14.62204 12.59404 0.009900 0.045443 0.011651
16.59920 15.06146 10.11716 -0.056116 0.008374 0.010923
14.48378 4.48752 11.52575 -0.033395 -0.012870 0.020154
13.04232 14.95485 11.41047 0.078677 0.040617 0.074888
15.18797 4.45520 10.28822 0.023816 -0.003141 -0.007952
13.06427 4.48928 11.52697 0.021696 -0.021120 -0.026875
15.15131 15.17699 10.09988 -0.037842 0.020523 -0.038627
16.60727 4.45444 10.28639 -0.046311 -0.014986 0.080691
14.47166 15.08168 11.42109 0.029986 -0.075067 -0.024804
7.51828 17.90987 9.15529 -0.026068 -0.066398 0.113284
9.74098 18.31890 9.58661 -0.019820 -0.080496 0.109440
8.36614 17.12898 11.26030 0.074144 -0.215478 -0.121758
4.17872 15.92793 15.14373 -0.046385 0.001524 -0.098862
8.30431 16.88063 13.56689 0.101198 0.127196 0.088939
6.21460 18.07145 13.06567 0.040484 -0.138311 -0.067910
3.42815 17.01767 9.79310 0.078845 -0.051036 -0.050082
5.17259 18.64374 9.14843 0.072661 0.013541 0.051214
4.48306 18.89142 11.43221 0.030350 0.004446 0.064845
5.64241 16.80685 10.91853 -0.005463 -0.073184 0.055331
4.00742 16.90601 13.05326 0.063942 0.046439 -0.001149
10.68530 16.69838 12.41098 0.085781 -0.031222 -0.025933
11.85727 16.97926 10.03772 0.007137 0.050230 -0.064569
2.13153 17.17746 11.72211 0.047657 0.052064 0.037273
8.16085 16.19342 7.49355 0.017151 -0.060974 -0.005970
5.70136 16.35451 8.19686 -0.038475 0.111513 0.017552
10.38010 16.68738 7.88694 0.064005 0.048213 -0.031762
12.76152 16.31854 7.73396 0.009297 -0.023713 -0.060062
6.44510 16.15915 14.96963 0.167799 -0.035853 0.037302
13.35128 16.92766 11.94527 -0.152659 0.117188 0.033918
9.93016 15.68605 14.90183 0.141310 0.067121 -0.046862
12.51514 16.06405 14.21078 -0.132884 -0.010043 -0.125221
7.92940 14.90908 16.19204 0.090943 0.177900 0.012402
14.27681 17.18528 9.56658 0.048311 -0.088129 0.044811
-----------------------------------------------------------------------------------
total drift: 0.064816 0.068063 0.072902
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2067.1862783383 eV
energy without entropy= -2067.2051992363 energy(sigma->0) = -2067.19258530
d Force = 0.1172733E-01[ 0.270E-02, 0.208E-01] d Energy = 0.1190981E-01-0.182E-03
d Force =-0.4320242E+01[-0.409E+01,-0.455E+01] d Ewald =-0.4320169E+01-0.737E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 56( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.1471586E-01 (-0.1026263E+01)
number of electron 1023.9999572 magnetization
augmentation part 87.8281754 magnetization
free energy = -0.206720099267E+04 energy without entropy= -0.206722642802E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 56( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) :-0.2689796E-01 (-0.1621807E-01)
number of electron 1023.9999572 magnetization
augmentation part 87.8118967 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2052
0.2052
free energy = -0.206722789063E+04 energy without entropy= -0.206725325028E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 56( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.1485541E-01 (-0.4734458E-02)
number of electron 1023.9999571 magnetization
augmentation part 87.8291899 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4876
0.8286 0.1465
free energy = -0.206721303522E+04 energy without entropy= -0.206723779732E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 56( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.2105911E-02 (-0.2054783E-02)
number of electron 1023.9999572 magnetization
augmentation part 87.8292728 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5563
1.3379 0.1964 0.1347
free energy = -0.206721514113E+04 energy without entropy= -0.206724002328E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 56( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.2965001E-02 (-0.2281404E-02)
number of electron 1023.9999572 magnetization
augmentation part 87.8240014 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5791
1.6584 0.3752 0.1620 0.1209
free energy = -0.206721217613E+04 energy without entropy= -0.206723724657E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 56( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.3743178E-03 (-0.1249404E-02)
number of electron 1023.9999572 magnetization
augmentation part 87.8287440 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6813
2.1081 0.8384 0.2021 0.1461 0.1119
free energy = -0.206721180181E+04 energy without entropy= -0.206723635636E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 56( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.6080834E-03 (-0.8405803E-03)
number of electron 1023.9999572 magnetization
augmentation part 87.8264203 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6465
2.2994 0.9476 0.2253 0.1635 0.1336 0.1093
free energy = -0.206721240990E+04 energy without entropy= -0.206723689755E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 56( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.2050463E-02 (-0.3925590E-03)
number of electron 1023.9999572 magnetization
augmentation part 87.8234245 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5975
2.3360 0.9408 0.3020 0.2159 0.1505 0.1297 0.1080
free energy = -0.206721035943E+04 energy without entropy= -0.206723521155E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 56( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) : 0.1480635E-03 (-0.6211885E-04)
number of electron 1023.9999572 magnetization
augmentation part 87.8263248 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6046
2.3521 0.8440 0.8440 0.2313 0.1822 0.1496 0.1261 0.1074
free energy = -0.206721021137E+04 energy without entropy= -0.206723494779E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 56( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.1655096E-04 (-0.2872439E-04)
number of electron 1023.9999572 magnetization
augmentation part 87.8264375 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6358
2.3804 1.1701 1.1701 0.2505 0.2160 0.1593 0.1449 0.1072 0.1241
free energy = -0.206721022792E+04 energy without entropy= -0.206723468185E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 56( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) : 0.5425530E-04 (-0.1654980E-04)
number of electron 1023.9999572 magnetization
augmentation part 87.8269392 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6222
2.3921 1.2282 1.2282 0.3873 0.2534 0.2025 0.1583 0.1410 0.1072 0.1236
free energy = -0.206721017367E+04 energy without entropy= -0.206723481289E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 56( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.1137319E-05 (-0.5844916E-05)
number of electron 1023.9999572 magnetization
augmentation part 87.8269392 magnetization
free energy = -0.206721017480E+04 energy without entropy= -0.206723481965E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
1 -57.8172 2 -57.7900 3 -57.7818 4 -57.7985 5 -57.8069
6 -57.7776 7 -57.8185 8 -57.8240 9 -57.7954 10 -57.8274
11 -57.8200 12 -57.7669 13 -57.8269 14 -57.7984 15 -57.7665
16 -57.8200 17 -57.7976 18 -57.8040 19 -57.8286 20 -57.7766
21 -57.8101 22 -57.8083 23 -57.9075 24 -57.8060 25 -57.8030
26 -57.8046 27 -57.7993 28 -57.7904 29 -57.9119 30 -57.7951
31 -57.8645 32 -57.8170 33 -57.7928 34 -57.8270 35 -57.8180
36 -57.7912 37 -57.9239 38 -57.8078 39 -58.2927 40 -57.8199
41 -57.8123 42 -57.9329 43 -57.8143 44 -58.1844 45 -58.5257
46 -57.8148 47 -58.0530 48 -57.7911 49 -57.8184 50 -58.2406
51 -57.8012 52 -58.1493 53 -57.8196 54 -57.8182 55 -57.8250
56 -57.7966 57 -57.8324 58 -57.7865 59 -57.9306 60 -57.8223
61 -57.8164 62 -57.8455 63 -57.8250 64 -57.8884 65 -57.9156
66 -57.8095 67 -57.8283 68 -57.8119 69 -57.8008 70 -57.8852
71 -57.8187 72 -57.9162 73 -57.8095 74 -57.8120 75 -58.2835
76 -57.8059 77 -57.8128 78 -57.9234 79 -57.7927 80 -58.2842
81 -58.2253 82 -57.8014 83 -58.0969 84 -57.8206 85 -57.7833
86 -58.2274 87 -57.8200 88 -58.2416 89 -58.2546 90 -57.8157
91 -58.3734 92 -57.8211 93 -57.8220 94 -58.3361 95 -57.8123
96 -58.0685 97 -58.2031 98 -57.8161 99 -58.6164 100 -57.7972
101 -57.8160 102 -58.2977 103 -57.8092 104 -58.3342 105 -57.7915
106 -57.8736 107 -57.8629 108 -57.7911 109 -57.8371 110 -57.8290
111 -57.8664 112 -57.8290 113 -57.8387 114 -57.8356 115 -57.8252
116 -57.8867 117 -57.8562 118 -57.8482 119 -57.9476 120 -57.8141
121 -57.8335 122 -57.8692 123 -57.8220 124 -57.9157 125 -57.8747
126 -57.8343 127 -57.9577 128 -57.8105 129 -57.8385 130 -57.8429
131 -57.7955 132 -58.0303 133 -58.2206 134 -57.8130 135 -58.6633
136 -57.8275 137 -57.8001 138 -58.1394 139 -57.8268 140 -58.4045
141 -58.3207 142 -57.8227 143 -58.5148 144 -57.8242 145 -57.8292
146 -58.3880 147 -57.8174 148 -58.5744 149 -58.5283 150 -57.8198
151 -58.3854 152 -57.8030 153 -57.8235 154 -58.5449 155 -57.8102
156 -58.5179 157 -57.7979 158 -57.8198 159 -57.8329 160 -57.7926
161 -57.8080 162 -57.7980 163 -57.7811 164 -57.8223 165 -57.7824
166 -57.8333 167 -57.8216 168 -57.8152 169 -57.8275 170 -57.8350
171 -57.8239 172 -57.8162 173 -57.8404 174 -57.8356 175 -57.8259
176 -57.7976 177 -57.8518 178 -57.8201 179 -57.8024 180 -57.8064
181 -57.8121 182 -57.8497 183 -57.8032 184 -57.8332 185 -57.9161
186 -57.8154 187 -58.2241 188 -57.8248 189 -57.8093 190 -57.9032
191 -57.8217 192 -58.0019 193 -58.3272 194 -57.8160 195 -57.9212
196 -57.8243 197 -57.8213 198 -58.3776 199 -57.8187 200 -58.0801
201 -57.9603 202 -57.8230 203 -58.4199 204 -57.7997 205 -57.8226
206 -58.1976 207 -57.8054 208 -58.3412 209 -70.7594 210 -70.4778
211 -70.6948 212 -70.3061 213 -70.8263 214 -70.3681 215 -70.6661
216 -70.6569 217 -70.4092 218 -71.1053 219 -71.0364 220 -70.4522
221 -70.9331 222 -70.3002 223 -70.5149 224 -70.3248 225 -70.8092
226 -70.2453 227 -70.9359 228 -70.4457 229 -70.5277 230 -70.0256
231 -70.3472 232 -70.0501
E-fermi : -2.2635 XC(G=0): -2.7068 alpha+bet : -2.4308
Fermi energy: -2.2634972610
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2073 2.00000
2 -21.9345 2.00000
3 -21.9260 2.00000
4 -21.8403 2.00000
5 -21.7022 2.00000
6 -21.6304 2.00000
7 -21.6029 2.00000
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22 -20.6435 2.00000
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24 -20.4421 2.00000
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27 -20.4136 2.00000
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118 -15.0142 2.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
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-----------------------------------------------------------------------------------------------
-.289E+00 -.126E+03 -.121E+02 0.165E-11 -.150E-10 -.301E-11 0.613E+00 0.126E+03 0.122E+02 -.263E+00 -.199E+00 -.605E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84225 9.52253 5.75246 -0.012065 0.004484 0.003170
1.74580 9.72837 15.85904 -0.024859 -0.005287 -0.047252
0.32803 9.71577 15.86106 0.004806 -0.003289 -0.015843
2.42100 9.52216 5.76346 -0.014658 -0.021126 0.012671
0.29024 10.74855 5.96395 0.005507 -0.010711 0.008333
2.45298 8.50157 15.73603 -0.021157 0.022691 0.026692
3.86531 10.98211 15.70405 -0.022918 -0.004186 0.022651
1.72009 8.29311 5.91281 -0.027125 -0.027435 0.016620
3.87059 8.51924 15.72323 -0.001723 -0.009401 0.015382
1.70709 10.74418 5.93347 -0.012033 0.020793 0.007903
0.30042 8.29319 5.92175 0.006558 -0.019697 0.017583
2.44615 10.95908 15.69118 -0.033943 -0.019694 -0.021951
3.82482 11.90662 6.31880 -0.024021 -0.001769 -0.012528
1.74800 7.32609 15.34449 -0.015853 0.002801 0.024851
0.31899 12.08118 15.21009 -0.002292 0.022267 -0.006557
2.43082 7.13499 6.34554 -0.022266 -0.002589 0.011574
0.32829 7.31283 15.35700 -0.012208 0.022858 0.011193
2.40617 11.90579 6.35248 -0.002151 0.019502 -0.011339
3.85055 7.13882 6.34751 -0.007381 -0.030373 0.025007
1.73417 12.10023 15.23357 0.007762 0.021518 0.000334
0.28726 12.95464 7.07246 -0.000624 0.027764 -0.007613
2.45032 6.28380 14.68067 -0.009715 0.009909 -0.001975
3.84094 13.23310 14.70309 0.010272 -0.054999 -0.118709
1.72708 6.11521 7.04926 0.009266 0.000034 0.000787
3.86770 6.29501 14.67441 0.010272 0.031153 0.007098
1.70235 12.94154 7.03876 0.028219 -0.003574 -0.001628
0.30852 6.11021 7.04869 -0.015523 0.014370 -0.013823
2.43369 13.15676 14.59010 -0.002838 0.012712 -0.013722
3.81872 13.80233 7.86424 -0.008126 -0.002745 -0.002187
1.74043 5.42229 13.79300 0.022600 -0.004961 -0.002070
0.31342 13.96392 13.61546 -0.012354 0.027687 -0.000963
2.43436 5.30122 7.98179 0.024709 0.004970 -0.023286
0.32235 5.41725 13.79581 -0.034647 -0.012944 -0.001758
2.41101 13.81575 7.89830 -0.008978 -0.014251 0.042495
3.85301 5.30323 7.98345 -0.010210 0.013160 -0.023817
1.72707 13.98129 13.64659 -0.004138 0.063481 0.033496
0.29751 14.57882 8.95298 -0.034784 -0.013777 0.007401
2.44275 4.81184 12.71718 -0.000518 -0.012274 -0.023090
3.86274 14.75358 12.67188 0.017474 0.034538 -0.002812
1.73016 4.73455 9.08179 0.009451 -0.021040 0.030780
3.86163 4.81533 12.71679 0.008401 -0.018141 -0.020957
1.71230 14.51120 8.94344 -0.014889 -0.017711 0.012885
0.31157 4.73206 9.08176 -0.019116 -0.009895 0.013707
2.42637 14.64631 12.60959 0.030343 0.022196 0.032892
3.85284 14.87458 10.12230 0.028451 0.015377 -0.010967
1.73427 4.47880 11.52512 -0.005582 0.014878 -0.003278
0.29545 15.05596 11.37666 -0.039055 -0.008247 -0.017550
2.43799 4.45261 10.28657 -0.019179 0.004111 0.027654
0.31536 4.48016 11.52543 0.004364 0.004753 -0.013536
2.42962 14.93060 10.10550 0.016848 -0.019176 -0.006121
3.85566 4.45352 10.28779 0.004848 -0.003559 0.006273
1.73535 15.07236 11.39636 -0.016900 -0.002676 0.014602
8.10136 9.53002 5.78347 -0.016663 0.010362 -0.024863
5.99216 9.76239 15.85588 -0.001346 -0.004656 -0.044757
4.57243 9.75478 15.85059 -0.003770 0.001244 -0.023134
6.67989 9.52759 5.76221 -0.034085 0.011117 -0.010021
4.54366 10.75228 5.88500 -0.021563 -0.026948 0.012433
6.69529 8.52609 15.72378 -0.005481 -0.031699 -0.000716
8.12012 10.97790 15.73732 0.006045 0.022118 -0.036485
5.97503 8.30081 5.91568 -0.009714 0.002459 -0.000616
8.11245 8.51123 15.74023 -0.006988 -0.009199 -0.003945
5.96726 10.75695 5.87989 -0.026363 -0.010143 -0.012202
4.55421 8.29678 5.90795 -0.003127 -0.014745 -0.007598
6.69118 10.99748 15.74136 0.012275 0.006460 -0.013132
8.09695 11.94182 6.28358 -0.025335 -0.004482 0.004925
5.99205 7.35649 15.32059 -0.024171 -0.021513 0.000920
4.56029 12.17544 15.34177 0.005613 0.007269 -0.016618
6.68171 7.14366 6.35848 -0.025308 -0.023874 0.005537
4.57365 7.35032 15.32166 0.009130 -0.019485 0.007801
6.66779 11.93255 6.26974 -0.012309 -0.000074 -0.010855
8.09980 7.14166 6.36412 0.004282 0.001708 -0.008935
5.98704 12.19542 15.39516 -0.000003 -0.004696 0.017216
4.52419 12.94656 6.97461 -0.035039 0.007419 -0.002513
6.69504 6.30154 14.67115 -0.017925 0.026328 0.006737
8.13750 13.30081 14.80871 -0.031835 -0.004896 0.064426
5.97580 6.12345 7.05622 0.004415 -0.023512 0.018871
8.11138 6.29474 14.67841 -0.019979 0.010125 0.017973
5.94614 12.96940 6.92201 -0.023698 0.005905 0.007504
4.55722 6.12062 7.05349 0.000763 0.021287 -0.007496
6.69932 13.31862 14.85555 -0.032262 -0.079833 -0.074337
8.07570 13.92824 7.73071 0.002792 0.063333 0.030359
5.98649 5.43775 13.78557 0.033433 -0.006335 -0.004308
4.53429 14.25788 13.92298 -0.030460 0.006814 -0.024606
6.68238 5.30356 7.98484 0.035207 0.000316 -0.008812
4.57042 5.43349 13.78658 -0.018311 -0.005304 -0.010041
6.65019 13.85509 7.77385 0.009170 0.010106 0.003829
8.10161 5.29985 7.98571 -0.025162 0.007297 -0.013642
6.01784 14.25190 13.92508 -0.011295 -0.021826 -0.001764
4.53812 14.48941 8.89401 0.015456 0.042834 -0.014619
6.69009 4.81924 12.71555 0.036828 -0.012570 -0.023381
8.09334 14.66266 12.65640 0.027185 -0.085568 -0.000771
5.97796 4.73590 9.08410 0.017688 -0.003564 -0.007526
8.10901 4.82032 12.71689 0.010186 0.000830 -0.001244
5.96802 14.39109 8.93215 0.041137 0.105995 0.002053
4.55947 4.73604 9.08420 0.014882 0.001159 -0.027027
6.69394 14.46088 12.65449 0.011996 -0.041437 0.020083
8.07717 14.64757 10.12736 0.000042 0.062717 0.017987
5.98313 4.48240 11.52439 -0.037642 0.005549 0.023438
4.58689 14.84982 11.39992 0.003612 0.056691 -0.008245
6.68662 4.45430 10.28741 0.006069 -0.005291 0.016328
4.56459 4.48139 11.52499 0.017579 -0.002944 -0.011582
6.68475 14.53457 10.16775 0.035462 0.007119 0.021189
8.10451 4.45571 10.28945 0.034495 -0.013911 0.002233
5.99560 14.62334 11.42506 -0.005598 0.006332 -0.025202
12.34915 9.52234 5.81026 0.008787 0.018877 0.008980
10.24102 9.71056 15.89203 -0.025364 0.023201 0.020569
8.82206 9.73689 15.87881 -0.019087 0.001255 -0.022907
10.93226 9.52587 5.80881 -0.034794 0.011340 -0.026610
8.80763 10.75859 5.91927 -0.030665 0.007034 -0.031879
10.94699 8.47594 15.78393 -0.021871 -0.010051 -0.009525
12.37585 10.91890 15.71145 0.010583 0.014062 0.026085
10.22532 8.29865 5.94176 -0.015522 0.020817 -0.007069
12.36725 8.46861 15.78810 0.027465 -0.004502 -0.025172
10.22739 10.75534 5.94761 -0.006128 0.033911 -0.040588
8.80640 8.30153 5.93871 0.009554 0.036331 -0.017337
10.95704 10.92371 15.71695 -0.028655 0.021866 0.032399
12.35334 11.91649 6.37693 -0.015444 0.016915 -0.035592
10.23738 7.31624 15.36810 -0.021640 -0.013516 -0.027060
8.83772 12.13562 15.35420 -0.005815 0.020321 0.017863
10.93080 7.13373 6.36059 -0.001805 0.003479 0.010273
8.81666 7.33595 15.34781 0.011637 -0.024046 0.002564
10.93204 11.92537 6.35455 -0.011172 -0.007747 -0.015432
12.34842 7.12948 6.35763 0.015825 -0.004696 0.008325
10.24954 12.08142 15.29438 -0.004912 0.040298 0.052360
8.79996 13.01048 6.89696 -0.042952 -0.004150 0.022462
10.94300 6.27205 14.70064 -0.005761 0.006774 0.000519
12.36617 13.10247 14.62384 0.008052 -0.002975 0.014028
10.22500 6.11327 7.05661 -0.004182 -0.016806 0.011695
12.36303 6.26528 14.70468 -0.025234 -0.012371 0.006868
10.21844 13.00243 6.95104 -0.012125 -0.009717 0.014417
8.80661 6.11776 7.05847 -0.004852 -0.013360 0.011330
10.96809 13.09801 14.61512 0.025449 0.026705 0.042508
12.33497 13.91510 7.80547 -0.008131 -0.009196 -0.013683
10.23435 5.42876 13.79537 0.024045 -0.016688 0.000730
8.83511 14.10470 13.79283 0.020969 -0.093727 0.011922
10.93320 5.29445 7.98343 0.020433 -0.013919 -0.003799
8.81598 5.43303 13.79100 0.021679 -0.011476 -0.005951
10.91386 13.92465 7.78265 -0.041575 0.044237 0.006542
12.35282 5.29085 7.98209 -0.029104 -0.002687 -0.007691
10.25143 14.00464 13.73494 0.018217 -0.047225 -0.007734
8.73936 14.61288 8.83999 0.024550 0.022454 0.076397
10.93964 4.82036 12.71915 0.026741 -0.019984 -0.008757
12.35597 14.60440 12.64571 0.018622 -0.102832 0.007026
10.22862 4.73201 9.08550 0.016983 -0.012929 -0.000554
12.35981 4.81801 12.71966 0.002799 0.008804 0.039113
10.20898 14.73145 8.79176 0.020251 0.036012 0.033709
8.80975 4.73310 9.08548 -0.004314 -0.005226 -0.020321
10.91858 14.58014 12.57366 -0.011126 0.135242 0.052395
12.32310 14.91634 10.12693 -0.009671 -0.109426 0.009506
10.23265 4.48777 11.52657 -0.016171 0.000091 0.012744
8.76089 14.91686 11.35954 0.027552 0.080632 0.001894
10.93785 4.45575 10.29012 -0.013881 0.002669 0.004212
8.81371 4.48625 11.52589 0.015923 -0.006788 0.000351
10.90085 14.94640 10.07938 0.025630 0.032249 0.029624
12.35632 4.45629 10.29079 0.018140 -0.002873 -0.023203
10.21123 14.93093 11.35962 0.006155 -0.044060 -0.007569
16.58903 9.52215 5.80100 0.023949 -0.019307 0.014258
14.49745 9.70359 15.87744 -0.011621 -0.005992 0.010237
13.08073 9.69763 15.89242 -0.009253 -0.018718 -0.013905
15.17402 9.52331 5.81151 0.003002 -0.034985 -0.005990
13.05505 10.74622 5.97325 -0.025670 0.013054 -0.010255
15.20442 8.47318 15.76675 -0.027550 0.013829 0.010019
16.62057 10.93272 15.66851 0.002998 0.007312 0.009187
14.47058 8.29318 5.93564 0.020372 -0.031925 0.007135
16.62392 8.47920 15.75906 -0.013891 0.014166 -0.008067
14.46995 10.74876 5.98420 -0.009252 -0.014073 0.006217
13.05320 8.29252 5.93737 0.006936 -0.004636 0.015551
15.20132 10.93134 15.68057 -0.020569 -0.031639 0.001352
16.58792 11.90446 6.41617 -0.034027 -0.021233 -0.006230
14.49475 7.30091 15.37415 -0.015083 0.039598 0.006539
13.08193 12.07139 15.27206 0.017892 0.037531 0.026766
15.17990 7.12923 6.35209 -0.008302 -0.019354 0.023078
13.07313 7.30048 15.38065 0.000553 -0.013789 -0.012861
15.17288 11.90597 6.42495 -0.009520 -0.007527 -0.001956
16.59845 7.13031 6.35060 -0.003214 0.002054 -0.000066
14.50038 12.08211 15.24820 -0.006165 0.004490 -0.005323
13.05880 12.97273 7.01092 -0.031041 -0.025427 -0.031417
15.19983 6.26046 14.70175 -0.023195 0.032991 0.020177
16.61388 13.10611 14.51698 -0.029583 -0.004179 -0.020974
14.47569 6.10528 7.04873 0.009006 0.006493 0.002136
16.61872 6.26598 14.69594 -0.007869 0.014736 0.021780
14.47164 12.96452 7.06801 -0.028362 0.029940 -0.036991
13.05702 6.10590 7.05096 0.006869 -0.007900 0.000869
15.20404 13.11610 14.54694 0.005859 -0.020838 0.011583
16.59118 13.86878 7.92571 -0.029837 0.014299 -0.000387
14.48839 5.41449 13.80136 0.006514 -0.002311 -0.006767
13.06827 14.03801 13.76381 -0.012532 -0.149912 -0.066212
15.18479 5.29023 7.97847 -0.000010 0.006461 -0.002451
13.06858 5.41806 13.80108 -0.025965 -0.007077 -0.005702
15.17516 13.88397 7.91667 -0.025034 0.028284 0.002497
16.60409 5.29356 7.97912 -0.005917 -0.001993 0.003923
14.50548 13.98886 13.67336 -0.003564 0.012044 0.020352
13.02599 14.61199 8.88129 0.035829 -0.000380 -0.026169
15.19252 4.81094 12.72057 -0.011207 -0.003454 -0.005222
16.60385 14.63528 12.56956 0.027309 0.023945 0.013188
14.48049 4.72867 9.08221 -0.001903 -0.003843 0.018428
16.61209 4.80946 12.71954 0.003095 0.002453 0.012613
14.46815 14.63453 8.90914 0.011272 0.005171 -0.022046
13.06126 4.72811 9.08373 -0.005388 0.007268 -0.010872
15.19150 14.62465 12.59451 0.002821 0.025669 0.029847
16.59755 15.06263 10.11791 -0.049208 0.006019 -0.024138
14.48389 4.48660 11.52647 0.004309 -0.012192 0.000583
13.04297 14.95292 11.41113 0.026337 0.036200 0.061975
15.18843 4.45539 10.28869 -0.013075 -0.007824 0.004380
13.06494 4.48840 11.52678 -0.005814 -0.013865 0.009570
15.14957 15.17637 10.09942 -0.014931 0.031462 -0.012344
16.60684 4.45413 10.28813 0.025265 -0.001705 0.004911
14.47108 15.08318 11.42109 0.034384 -0.086520 -0.022379
7.52264 17.90377 9.16175 -0.015922 -0.035662 0.122491
9.74647 18.32104 9.59036 -0.055575 -0.100115 0.123984
8.37747 17.10856 11.25845 0.024862 -0.190581 -0.144850
4.18146 15.93402 15.13928 -0.012930 -0.004758 -0.081039
8.31643 16.88649 13.56702 0.067880 0.157021 0.084178
6.21899 18.06669 13.06770 0.043695 -0.118576 -0.073088
3.43142 17.01834 9.78992 0.080959 -0.051352 -0.030102
5.18142 18.64428 9.15093 0.037632 0.041654 0.049345
4.48763 18.89547 11.43363 0.035103 0.005479 0.091640
5.64236 16.80780 10.92268 0.006935 -0.089724 0.030214
4.00683 16.91164 13.05499 0.050320 0.019771 -0.039534
10.69213 16.69426 12.41758 0.088244 -0.023487 -0.050624
11.85822 16.97359 10.04128 0.016260 0.088399 -0.067217
2.13478 17.18317 11.71314 0.052934 0.038952 0.040290
8.16043 16.19348 7.49655 0.021969 -0.048731 -0.017368
5.69696 16.36381 8.19802 -0.026117 0.076400 0.011095
10.37816 16.69015 7.89031 0.059858 0.034876 -0.058716
12.75027 16.31366 7.73048 0.036363 -0.017517 -0.073174
6.45261 16.15947 14.96485 0.135019 -0.041738 0.038862
13.35501 16.92744 11.94586 -0.149981 0.097697 -0.001688
9.94228 15.69036 14.90132 0.144387 0.075506 -0.004488
12.52553 16.06152 14.20831 -0.139067 0.008273 -0.092123
7.93977 14.91827 16.18765 0.112749 0.182264 0.013980
14.27489 17.17971 9.55675 0.047677 -0.084391 0.056987
-----------------------------------------------------------------------------------
total drift: 0.061444 0.074209 0.077174
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2067.2101748025 eV
energy without entropy= -2067.2348196461 energy(sigma->0) = -2067.21838975
d Force = 0.2372081E-01[ 0.161E-01, 0.314E-01] d Energy = 0.2389646E-01-0.176E-03
d Force =-0.9830915E+01[-0.964E+01,-0.100E+02] d Ewald =-0.9830924E+01 0.862E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.023896 1 .order -0.023721 -0.031361 -0.016080
(g-gl).g = 0.743E-01 g.g = 0.774E-01 gl.gl = 0.798E-01
g(Force) = 0.774E-01 g(Stress)= 0.000E+00 ortho = 0.660E-02
gamma = 0.93088
trial = 0.37521
opt step = 0.72369 (harmonic = 0.77005) maximal distance =0.02338039
next E = -2067.217783 (d E = -0.03150)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 57( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.5395182E-03 (-0.8851530E+00)
number of electron 1023.9999561 magnetization
augmentation part 87.8223734 magnetization
free energy = -0.206721071318E+04 energy without entropy= -0.206724186273E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 57( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) :-0.2308421E-01 (-0.1396911E-01)
number of electron 1023.9999562 magnetization
augmentation part 87.8142082 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2072
0.2072
free energy = -0.206723379739E+04 energy without entropy= -0.206726417307E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 57( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.1271148E-01 (-0.4056591E-02)
number of electron 1023.9999561 magnetization
augmentation part 87.8281209 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4921
0.8367 0.1476
free energy = -0.206722108591E+04 energy without entropy= -0.206725157416E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 57( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.1920311E-02 (-0.1782616E-02)
number of electron 1023.9999561 magnetization
augmentation part 87.8237621 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5585
1.3442 0.1962 0.1349
free energy = -0.206722300622E+04 energy without entropy= -0.206725343660E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 57( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.2631134E-02 (-0.1917137E-02)
number of electron 1023.9999561 magnetization
augmentation part 87.8178648 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5798
1.6626 0.3734 0.1626 0.1208
free energy = -0.206722037509E+04 energy without entropy= -0.206725119478E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 57( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.3402763E-03 (-0.1024650E-02)
number of electron 1023.9999561 magnetization
augmentation part 87.8247996 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6828
2.1154 0.8382 0.2021 0.1465 0.1116
free energy = -0.206722003481E+04 energy without entropy= -0.206725011992E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 57( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.5161490E-03 (-0.6964401E-03)
number of electron 1023.9999561 magnetization
augmentation part 87.8272199 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6473
2.3037 0.9474 0.2252 0.1640 0.1343 0.1090
free energy = -0.206722055096E+04 energy without entropy= -0.206725066552E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 57( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.1769200E-02 (-0.3226455E-03)
number of electron 1023.9999561 magnetization
augmentation part 87.8238933 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5987
2.3380 0.9401 0.3062 0.2164 0.1516 0.1304 0.1079
free energy = -0.206721878176E+04 energy without entropy= -0.206724919322E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 57( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) : 0.1152953E-03 (-0.5054011E-04)
number of electron 1023.9999561 magnetization
augmentation part 87.8242501 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6099
2.3536 0.8639 0.8639 0.2308 0.1827 0.1505 0.1268 0.1074
free energy = -0.206721866647E+04 energy without entropy= -0.206724901932E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 57( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.1466055E-04 (-0.2513183E-04)
number of electron 1023.9999561 magnetization
augmentation part 87.8214379 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6375
2.3824 1.1754 1.1754 0.2500 0.2173 0.1603 0.1451 0.1072 0.1248
free energy = -0.206721868113E+04 energy without entropy= -0.206724879161E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 57( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) : 0.4609171E-04 (-0.1421819E-04)
number of electron 1023.9999561 magnetization
augmentation part 87.8213765 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6241
2.3966 1.2348 1.2348 0.3881 0.2523 0.2026 0.1591 0.1072 0.1416 0.1243
free energy = -0.206721863503E+04 energy without entropy= -0.206724893937E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 57( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.3998866E-06 (-0.5092494E-05)
number of electron 1023.9999561 magnetization
augmentation part 87.8213765 magnetization
free energy = -0.206721863543E+04 energy without entropy= -0.206724892830E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
1 -57.8169 2 -57.7900 3 -57.7823 4 -57.7981 5 -57.8069
6 -57.7769 7 -57.8171 8 -57.8243 9 -57.7944 10 -57.8274
11 -57.8205 12 -57.7658 13 -57.8277 14 -57.7984 15 -57.7658
16 -57.8202 17 -57.7982 18 -57.8054 19 -57.8287 20 -57.7754
21 -57.8101 22 -57.8090 23 -57.9069 24 -57.8051 25 -57.8022
26 -57.8054 27 -57.7987 28 -57.7891 29 -57.9131 30 -57.7945
31 -57.8663 32 -57.8167 33 -57.7926 34 -57.8282 35 -57.8181
36 -57.7908 37 -57.9244 38 -57.8070 39 -58.2922 40 -57.8194
41 -57.8121 42 -57.9331 43 -57.8143 44 -58.1798 45 -58.5282
46 -57.8148 47 -58.0537 48 -57.7910 49 -57.8182 50 -58.2451
51 -57.8008 52 -58.1493 53 -57.8199 54 -57.8173 55 -57.8237
56 -57.7968 57 -57.8332 58 -57.7845 59 -57.9301 60 -57.8229
61 -57.8150 62 -57.8460 63 -57.8255 64 -57.8858 65 -57.9161
66 -57.8087 67 -57.8267 68 -57.8130 69 -57.7987 70 -57.8854
71 -57.8197 72 -57.9143 73 -57.8120 74 -57.8127 75 -58.2857
76 -57.8061 77 -57.8138 78 -57.9234 79 -57.7924 80 -58.2813
81 -58.2258 82 -57.8013 83 -58.0941 84 -57.8212 85 -57.7834
86 -58.2270 87 -57.8211 88 -58.2422 89 -58.2584 90 -57.8160
91 -58.3807 92 -57.8213 93 -57.8219 94 -58.3365 95 -57.8128
96 -58.0648 97 -58.2191 98 -57.8164 99 -58.6149 100 -57.7973
101 -57.8159 102 -58.3061 103 -57.8096 104 -58.3370 105 -57.7911
106 -57.8751 107 -57.8637 108 -57.7913 109 -57.8388 110 -57.8295
111 -57.8667 112 -57.8300 113 -57.8392 114 -57.8361 115 -57.8259
116 -57.8868 117 -57.8560 118 -57.8484 119 -57.9472 120 -57.8145
121 -57.8337 122 -57.8697 123 -57.8226 124 -57.9171 125 -57.8743
126 -57.8351 127 -57.9601 128 -57.8103 129 -57.8402 130 -57.8426
131 -57.7960 132 -58.0336 133 -58.2217 134 -57.8134 135 -58.6737
136 -57.8281 137 -57.7997 138 -58.1424 139 -57.8270 140 -58.4067
141 -58.3223 142 -57.8232 143 -58.5162 144 -57.8254 145 -57.8302
146 -58.3906 147 -57.8182 148 -58.5758 149 -58.5265 150 -57.8208
151 -58.3886 152 -57.8036 153 -57.8242 154 -58.5442 155 -57.8105
156 -58.5259 157 -57.7976 158 -57.8213 159 -57.8334 160 -57.7922
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0.002 -0.001 0.172 -0.001 0.000 0.017 -0.000 0.000
0.025 -0.014 -0.001 0.078 0.006 -0.000 0.005 0.001
-0.002 0.001 0.000 0.006 0.173 0.000 0.001 0.018
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 515.47584 515.47584 515.47584
Ewald 291288.12043-86922.84287 57194.97305 -866.56743 1673.91682 -611.37964
Hartree290449.85635-69189.37476 76885.49954 -730.03397 1523.74506 -568.86664
E(xc) -4000.12114 -4045.57491 -4058.54017 -0.50388 1.88783 -0.86652
Local ************143543.96978************ 1584.30417 -3175.20326 1185.20819
n-local -526.72523 -583.10281 -519.57911 -7.09229 -18.26991 -0.68012
augment 1001.08589 1037.78680 1021.58953 7.51836 3.73817 2.34166
Kinetic 14850.34041 15620.93578 15737.21165 16.73766 -9.06559 -3.97454
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 61.6569179 -22.7271520 -25.6906616 4.3626170 0.7491237 1.7824050
in kB 8.8043954 -3.2453590 -3.6685379 0.6229667 0.1069723 0.2545213
external PRESSURE = 0.6301662 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 11220.00
direct lattice vectors reciprocal lattice vectors
17.000000000 0.000000000 0.000000000 0.058823529 0.000000000 0.000000000
0.000000000 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000
0.000000000 0.000000000 22.000000000 0.000000000 0.000000000 0.045454545
length of vectors
17.000000000 30.000000000 22.000000000 0.058823529 0.033333333 0.045454545
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.835E+01 0.956E+02 0.352E+03 -.838E+01 -.956E+02 -.352E+03 0.389E-01 -.830E-02 0.218E+00 -.128E-02 0.233E-03 0.137E-02
0.964E+01 0.896E+02 -.345E+03 -.964E+01 -.896E+02 0.345E+03 0.405E-02 -.106E-01 -.224E+00 -.188E-02 0.136E-02 -.729E-03
0.667E+01 0.862E+02 -.345E+03 -.664E+01 -.862E+02 0.345E+03 -.673E-01 0.368E-01 -.242E+00 -.853E-03 0.133E-02 -.667E-03
0.946E+01 0.887E+02 0.350E+03 -.939E+01 -.887E+02 -.350E+03 -.969E-01 0.123E-01 0.263E+00 -.812E-03 0.549E-03 0.213E-02
0.491E+01 -.121E+02 0.340E+03 -.488E+01 0.121E+02 -.341E+03 -.644E-02 -.228E-01 0.176E+00 0.723E-03 0.132E-02 0.295E-02
0.924E+01 0.187E+03 -.330E+03 -.926E+01 -.187E+03 0.330E+03 -.628E-01 0.101E+00 -.219E+00 -.123E-02 0.473E-03 -.274E-03
0.252E+02 0.245E+02 -.344E+03 -.252E+02 -.244E+02 0.344E+03 -.417E-01 -.117E+00 -.225E-01 -.316E-02 -.662E-03 -.161E-02
0.275E+01 0.187E+03 0.335E+03 -.278E+01 -.187E+03 -.335E+03 -.128E-01 0.182E-01 0.202E+00 -.986E-04 0.853E-03 0.124E-02
0.666E+01 0.188E+03 -.327E+03 -.669E+01 -.188E+03 0.327E+03 0.627E-01 0.264E-02 -.159E+00 -.985E-03 0.394E-04 -.869E-03
0.926E+01 -.686E+01 0.347E+03 -.930E+01 0.685E+01 -.348E+03 0.567E-03 0.120E-01 0.219E+00 -.878E-03 0.115E-02 0.287E-02
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0.999E+02 -.110E+03 0.117E+03 -.999E+02 0.108E+03 -.117E+03 0.354E-01 0.286E+01 -.163E+00 -.181E-01 0.280E-01 0.484E-03
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0.560E+02 -.312E+03 -.425E+02 -.564E+02 0.311E+03 0.423E+02 0.295E+00 0.648E+00 0.203E+00 0.856E-02 0.171E-01 -.208E-02
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0.104E+02 0.138E+02 0.362E+03 -.104E+02 -.138E+02 -.362E+03 -.121E-02 0.702E-01 0.180E+00 -.246E-02 -.139E-02 -.465E-03
0.682E+01 0.192E+03 0.336E+03 -.674E+01 -.192E+03 -.336E+03 -.477E-01 0.308E-01 0.228E+00 -.875E-03 -.167E-03 0.694E-03
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0.133E+02 -.564E+02 0.370E+03 -.133E+02 0.564E+02 -.370E+03 -.752E-01 0.208E-01 0.374E+00 -.364E-02 -.266E-02 -.169E-02
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-.269E+03 -.100E+04 0.965E+03 0.266E+03 0.100E+04 -.957E+03 0.304E+01 -.463E+00 -.736E+01 0.647E-01 -.562E-02 0.480E-02
0.828E+02 -.950E+03 -.962E+03 -.829E+02 0.949E+03 0.961E+03 0.172E+00 0.840E+00 0.910E+00 -.401E-01 -.907E-02 0.148E-01
-.360E+03 -.134E+04 -.377E+03 0.356E+03 0.133E+04 0.374E+03 0.338E+01 0.423E+01 0.364E+01 0.340E-01 -.712E-02 0.110E-01
-.245E+03 -.886E+03 -.103E+04 0.243E+03 0.885E+03 0.103E+04 0.261E+01 0.935E+00 0.376E+01 0.473E-01 -.153E-01 0.128E-01
-.316E+03 -.104E+04 -.929E+03 0.312E+03 0.104E+04 0.922E+03 0.401E+01 0.218E+01 0.693E+01 0.181E-01 0.136E-02 -.415E-02
-.463E+02 -.577E+03 -.124E+04 0.470E+02 0.579E+03 0.124E+04 -.562E+00 -.199E+01 0.725E+01 0.139E-01 -.197E-01 0.167E-01
-.391E+03 -.131E+04 0.363E+03 0.384E+03 0.131E+04 -.361E+03 0.689E+01 0.337E+01 -.156E+01 0.346E-01 -.489E-03 0.168E-01
-----------------------------------------------------------------------------------------------
-.219E+00 -.126E+03 -.118E+02 -.205E-11 -.105E-10 -.119E-11 0.547E+00 0.126E+03 0.119E+02 -.267E+00 -.489E-01 -.375E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84153 9.52254 5.75332 0.005575 -0.021264 0.007330
1.74471 9.72819 15.85983 0.001743 -0.015942 -0.053787
0.32724 9.71564 15.86154 -0.038631 0.011727 -0.019127
2.42076 9.52126 5.76547 -0.026636 0.000099 0.007693
0.28952 10.74724 5.96588 0.022697 0.038582 0.020239
2.45277 8.50123 15.73662 -0.076244 0.056901 0.036283
3.86495 10.98253 15.70334 -0.052475 -0.059735 0.042327
1.72008 8.29232 5.91386 -0.048426 -0.024383 0.017380
3.86940 8.51932 15.72296 0.038803 -0.014927 0.013734
1.70671 10.74342 5.93571 -0.036409 0.012352 0.000510
0.29976 8.29266 5.92226 0.041285 -0.018968 0.019601
2.44545 10.95836 15.69068 -0.040982 0.005010 -0.026150
3.82403 11.90631 6.31956 -0.051822 0.016464 -0.006302
1.74651 7.32677 15.34550 0.096878 -0.033002 0.009420
0.31829 12.07959 15.20797 -0.040310 0.053752 -0.008816
2.43103 7.13415 6.34644 -0.023615 0.026370 -0.005487
0.32924 7.31346 15.35854 -0.155242 -0.014303 -0.013225
2.40470 11.90600 6.35334 0.023104 0.008465 -0.012020
3.85070 7.13873 6.34846 -0.012871 -0.034819 0.023253
1.73289 12.09914 15.23208 0.029085 -0.004917 0.016177
0.28651 12.95482 7.07346 -0.018143 0.025324 -0.011175
2.45077 6.28454 14.68160 -0.074226 -0.022909 -0.039930
3.83924 13.23202 14.70239 0.029832 -0.050068 -0.113224
1.72692 6.11520 7.04942 0.019196 -0.031550 0.022521
3.86796 6.29546 14.67395 -0.003157 0.037449 0.014473
1.70060 12.94234 7.03854 0.078318 -0.007149 0.009272
0.30885 6.10996 7.04888 -0.029987 0.014728 -0.022462
2.43218 13.15573 14.58973 0.000212 0.018376 -0.027901
3.81667 13.80392 7.86375 0.034660 -0.015727 -0.011714
1.73980 5.42201 13.79290 0.096607 0.033273 0.033464
0.31196 13.96447 13.61367 -0.025568 -0.011135 0.050350
2.43396 5.30075 7.98194 0.064213 0.016398 -0.038073
0.32323 5.41693 13.79580 -0.150619 0.003093 0.015341
2.40987 13.81679 7.89774 -0.047264 -0.003477 0.053240
3.85358 5.30327 7.98283 -0.064654 -0.024396 0.029963
1.72535 13.97948 13.64557 0.018988 0.082674 0.016637
0.29648 14.57982 8.95347 -0.049508 -0.016492 0.005523
2.44278 4.81219 12.71693 -0.004541 -0.011645 -0.010409
3.86173 14.75500 12.67356 -0.009220 0.028024 -0.038412
1.73053 4.73412 9.08193 -0.003087 -0.024873 0.045743
3.86178 4.81572 12.71676 0.000985 -0.015374 -0.013164
1.71092 14.51296 8.94316 0.011431 -0.025578 0.016307
0.31185 4.73189 9.08164 -0.053231 -0.017999 0.058602
2.42511 14.64396 12.60920 0.043683 0.048622 0.030605
3.85168 14.87340 10.12323 0.031042 0.034676 -0.032397
1.73377 4.47886 11.52526 0.055354 0.015987 0.013222
0.29413 15.05933 11.37712 -0.038105 -0.021932 -0.030056
2.43828 4.45220 10.28738 -0.038431 0.008932 -0.012887
0.31617 4.47996 11.52671 -0.063026 -0.005755 -0.071166
2.42906 14.93172 10.10546 -0.026097 -0.025749 0.008242
3.85597 4.45316 10.28752 -0.027972 -0.007595 0.034238
1.73365 15.07365 11.39676 0.022549 0.004061 0.016038
8.10150 9.53004 5.78227 -0.040276 0.041179 -0.024725
5.99291 9.76302 15.85549 -0.091254 -0.033107 -0.049821
4.57133 9.75429 15.85026 0.057125 0.046292 -0.022619
6.67966 9.52760 5.76167 -0.018560 0.009728 -0.008948
4.54273 10.75200 5.88561 -0.003979 -0.019968 0.014755
6.69434 8.52626 15.72448 0.087284 -0.030983 -0.009983
8.11989 10.97796 15.73492 -0.026486 0.035070 -0.022793
5.97560 8.30060 5.91579 -0.049675 -0.001147 0.003589
8.11315 8.51108 15.74006 -0.105692 0.011486 -0.008142
5.96678 10.75680 5.87972 -0.052254 -0.012195 -0.015151
4.55389 8.29662 5.90863 0.023641 -0.007506 -0.008715
6.69133 10.99734 15.73876 0.002476 0.011177 0.009067
8.09548 11.94172 6.28103 -0.015324 0.057834 0.038541
5.99234 7.35725 15.31997 -0.090876 -0.039803 -0.001991
4.55891 12.17535 15.34198 0.029205 0.026521 -0.040333
6.68192 7.14318 6.35898 -0.019758 0.001702 -0.008400
4.57305 7.35100 15.32046 0.048946 -0.014828 0.023063
6.66642 11.93284 6.26905 -0.003222 -0.031886 -0.026048
8.10027 7.14199 6.36410 -0.025866 -0.029611 0.006094
5.98665 12.19528 15.39393 -0.023304 -0.003133 0.010418
4.52281 12.94698 6.97495 -0.051825 -0.002265 -0.009141
6.69399 6.30192 14.67017 0.103054 0.058958 0.040132
8.13706 13.30110 14.81075 -0.066285 0.032070 0.043901
5.97540 6.12362 7.05650 0.023552 -0.042725 0.032094
8.11272 6.29534 14.67803 -0.148740 -0.018668 0.002379
5.94440 12.96869 6.92153 -0.004183 0.049224 0.042313
4.55732 6.12030 7.05433 0.004580 0.053065 -0.043579
6.69795 13.31638 14.85289 -0.018271 -0.074907 -0.088006
8.07372 13.92905 7.73025 0.020313 0.032906 0.011886
5.98743 5.43820 13.78541 -0.042005 -0.009296 0.000608
4.53363 14.25753 13.92351 -0.046693 0.019261 -0.024482
6.68142 5.30327 7.98507 0.118632 0.013207 -0.033072
4.57097 5.43390 13.78674 -0.026764 -0.019008 -0.032002
6.64845 13.85470 7.77324 0.011321 0.029661 0.020737
8.10235 5.29949 7.98562 -0.103294 0.012439 -0.021347
6.01689 14.25015 13.92324 -0.004626 -0.035426 0.039033
4.53624 14.49204 8.89297 0.025012 0.050126 0.004279
6.68947 4.81958 12.71631 0.139141 -0.043886 -0.092334
8.09308 14.66212 12.65739 0.023238 -0.124353 0.006072
5.97874 4.73542 9.08377 -0.072544 -0.011443 0.004763
8.11029 4.81986 12.71648 -0.103702 0.014396 0.034537
5.96640 14.39632 8.93020 0.054078 0.093078 -0.017918
4.55890 4.73537 9.08429 0.074798 0.013738 -0.061479
6.69329 14.45864 12.65342 0.045489 -0.017973 0.018128
8.07688 14.65077 10.12805 -0.034498 0.059324 -0.032587
5.98444 4.48208 11.52398 -0.153187 0.014026 0.064267
4.58551 14.84835 11.40054 0.007027 0.076677 0.001898
6.68593 4.45369 10.28700 0.096867 -0.008111 0.026774
4.56367 4.48139 11.52496 0.117134 -0.004882 -0.015936
6.68333 14.54095 10.16611 0.029835 -0.010260 0.051210
8.10510 4.45509 10.28949 -0.031473 -0.014795 -0.012708
5.99433 14.62397 11.42457 0.008465 -0.002065 -0.033555
12.34856 9.52286 5.81057 0.044089 0.029867 0.011205
10.24111 9.70929 15.89040 -0.083092 0.117711 0.014778
8.82044 9.73803 15.87641 0.094716 -0.081317 -0.008953
10.93229 9.52740 5.80874 -0.066803 -0.051882 -0.032291
8.80724 10.75994 5.91666 -0.046653 -0.050265 -0.039011
10.94712 8.47595 15.78249 -0.016145 -0.025379 -0.003583
12.37551 10.91793 15.70982 0.002398 0.068620 0.026354
10.22559 8.29918 5.94206 -0.032531 0.025393 -0.006130
12.36693 8.46755 15.78684 0.034824 0.065578 -0.004902
10.22665 10.75627 5.94500 0.008825 0.066898 -0.029178
8.80563 8.30179 5.93860 0.076029 0.041742 -0.019464
10.95635 10.92401 15.71602 -0.003788 -0.051251 0.050340
12.35303 11.91771 6.37515 -0.042193 0.016684 -0.035233
10.23830 7.31673 15.36766 -0.111016 -0.050245 -0.038306
8.83710 12.13625 15.35582 0.022966 0.026019 0.009209
10.93072 7.13321 6.36059 -0.000789 0.035357 -0.002526
8.81603 7.33573 15.34730 0.107601 0.007790 0.021768
10.93098 11.92701 6.35145 0.005857 -0.030359 -0.018851
12.34817 7.12856 6.35752 0.037702 0.036688 -0.006807
10.24899 12.08158 15.29669 -0.016472 0.078532 0.037217
8.79836 13.01116 6.89532 -0.064758 -0.015584 0.022694
10.94220 6.27147 14.70123 0.086031 0.006328 -0.006476
12.36647 13.10355 14.62679 -0.036371 -0.003504 0.004886
10.22520 6.11271 7.05617 -0.027457 -0.009997 0.004335
12.36365 6.26510 14.70584 -0.065923 -0.041512 -0.020941
10.21661 13.00297 6.94800 0.003684 0.034195 0.047984
8.80675 6.11736 7.05838 0.005823 -0.001728 0.003626
10.96762 13.09915 14.61856 0.062218 0.023619 0.050243
12.33430 13.91582 7.80395 -0.069407 -0.008848 -0.027781
10.23537 5.42770 13.79546 -0.065946 -0.001533 0.019028
8.83502 14.10767 13.79685 -0.003408 -0.121735 -0.010481
10.93319 5.29436 7.98242 0.041070 -0.033616 0.024095
8.81544 5.43293 13.79087 0.118568 -0.019171 -0.009901
10.91198 13.92538 7.78126 -0.031020 0.045649 0.015294
12.35316 5.29080 7.98133 -0.047386 -0.011732 0.000088
10.25145 14.00528 13.73827 0.010400 -0.038139 -0.018442
8.73779 14.61592 8.83874 0.030291 0.002144 0.099404
10.93912 4.81947 12.71924 0.102758 -0.024119 -0.012774
12.35744 14.59938 12.64645 -0.004121 -0.060834 -0.008925
10.22928 4.73177 9.08494 -0.030677 -0.010161 -0.008408
12.36019 4.81688 12.71976 -0.013056 0.016819 0.051084
10.20762 14.73092 8.79311 0.037569 0.022315 -0.013354
8.80919 4.73263 9.08521 0.067500 -0.008914 -0.011790
10.91941 14.57832 12.57610 0.020546 0.102774 0.059461
12.32262 14.91345 10.12677 0.005779 -0.121107 0.042080
10.23351 4.48719 11.52656 -0.092030 -0.002407 -0.005550
8.76235 14.90953 11.36048 0.049262 0.083951 0.049372
10.93778 4.45548 10.28956 0.014662 0.000681 0.031163
8.81303 4.48566 11.52588 0.106494 -0.011391 -0.014465
10.90026 14.94344 10.08075 0.035930 0.030498 0.036648
12.35645 4.45600 10.29132 0.025835 0.005864 -0.088384
10.21298 14.92725 11.36246 -0.031151 -0.048184 -0.056760
16.58814 9.52149 5.80240 0.061665 -0.018640 0.009998
14.49648 9.70471 15.87734 0.025726 -0.030279 0.002048
13.08011 9.69731 15.89098 -0.012310 -0.030165 -0.012233
15.17426 9.52320 5.81230 -0.036445 -0.033800 -0.005779
13.05494 10.74706 5.97336 -0.034774 -0.017726 -0.022903
15.20465 8.47382 15.76654 -0.123304 0.028190 0.018051
16.61838 10.93259 15.66745 0.096020 -0.004865 0.015910
14.47056 8.29376 5.93632 0.017539 -0.066968 0.009662
16.62229 8.47922 15.75991 0.086000 0.018863 -0.010379
14.46982 10.74841 5.98461 -0.023412 -0.003559 0.012722
13.05298 8.29280 5.93759 -0.009699 -0.018681 0.026748
15.20069 10.93270 15.68053 -0.081890 -0.061518 0.003475
16.58791 11.90462 6.41804 -0.089091 -0.077920 -0.029315
14.49336 7.30204 15.37467 0.086822 0.004940 -0.013057
13.08208 12.07225 15.27255 -0.021964 -0.021498 0.061183
15.18004 7.12905 6.35220 -0.033585 -0.021134 0.023663
13.07331 7.30087 15.38097 -0.034084 -0.049315 -0.026219
15.17160 11.90514 6.42620 0.060494 0.025737 0.006949
16.59868 7.12969 6.35065 -0.027880 0.002200 0.001231
14.49913 12.08323 15.24887 0.046040 0.010866 -0.008956
13.05754 12.97375 7.00926 0.019260 -0.029429 -0.030280
15.20019 6.26046 14.70291 -0.119276 0.025188 -0.000104
16.61273 13.10598 14.51642 0.011951 0.002840 -0.034651
14.47465 6.10454 7.04833 0.086464 0.030642 -0.015192
16.61747 6.26612 14.69691 0.114626 0.009253 0.005428
14.47118 12.96472 7.06855 -0.070114 0.024037 -0.052194
13.05752 6.10521 7.05053 -0.042075 -0.000039 -0.009328
15.20370 13.11746 14.54805 0.009659 -0.038392 0.017779
16.59030 13.86844 7.92639 -0.046511 0.045750 0.020411
14.48771 5.41292 13.80193 0.108202 0.024960 0.015232
13.06938 14.03661 13.76549 -0.014814 -0.150748 -0.086101
15.18481 5.29016 7.97750 -0.014004 -0.015758 0.040684
13.06921 5.41704 13.80191 -0.077675 -0.007538 -0.014230
15.17414 13.88472 7.91662 -0.008788 0.019679 0.000031
16.60402 5.29348 7.97878 0.008210 -0.010272 0.019123
14.50638 13.98963 13.67440 -0.021605 0.025565 0.004085
13.02435 14.61082 8.88020 0.047357 0.006536 0.016141
15.19414 4.80926 12.72113 -0.142092 0.009899 0.003225
16.60253 14.63756 12.56957 0.044681 0.026754 0.016716
14.48073 4.72873 9.08242 0.001741 0.007561 -0.009573
16.61121 4.80838 12.71909 0.118926 0.032944 0.089472
14.46657 14.63590 8.90870 0.020954 -0.001587 -0.032296
13.06121 4.72839 9.08280 0.002158 -0.011877 0.049938
15.19092 14.62707 12.59495 -0.003744 0.007298 0.046563
16.59602 15.06372 10.11860 -0.043037 0.003802 -0.056624
14.48399 4.48575 11.52714 0.039348 -0.011551 -0.017696
13.04356 14.95113 11.41174 -0.021712 0.032050 0.049849
15.18885 4.45557 10.28913 -0.047448 -0.012105 0.015789
13.06556 4.48758 11.52660 -0.031344 -0.007062 0.043288
15.14795 15.17580 10.09900 0.006839 0.041312 0.012159
16.60644 4.45385 10.28974 0.091440 0.010553 -0.064865
14.47053 15.08458 11.42109 0.038769 -0.097601 -0.020335
7.52668 17.89811 9.16774 -0.007220 -0.007129 0.130579
9.75156 18.32302 9.59384 -0.090102 -0.121084 0.137966
8.38798 17.08960 11.25673 -0.023102 -0.160598 -0.167901
4.18401 15.93968 15.13516 0.016549 -0.011468 -0.062657
8.32769 16.89193 13.56713 0.035745 0.185277 0.076843
6.22307 18.06228 13.06958 0.048045 -0.099482 -0.076076
3.43446 17.01896 9.78696 0.082122 -0.051589 -0.010898
5.18962 18.64479 9.15325 0.005166 0.070458 0.049108
4.49187 18.89923 11.43495 0.039706 0.004632 0.116100
5.64232 16.80869 10.92653 0.020500 -0.105788 0.004432
4.00628 16.91687 13.05660 0.037231 -0.004478 -0.077032
10.69847 16.69044 12.42371 0.090421 -0.014330 -0.073715
11.85910 16.96832 10.04458 0.025908 0.124091 -0.070071
2.13780 17.18847 11.70481 0.057263 0.027406 0.043413
8.16004 16.19354 7.49934 0.025620 -0.038188 -0.029635
5.69288 16.37246 8.19910 -0.013699 0.042443 0.005262
10.37635 16.69272 7.89344 0.054152 0.023035 -0.082676
12.73982 16.30914 7.72725 0.064239 -0.011894 -0.085977
6.45958 16.15976 14.96041 0.106514 -0.048790 0.039438
13.35846 16.92724 11.94641 -0.147692 0.080889 -0.034364
9.95354 15.69436 14.90085 0.149949 0.083820 0.036063
12.53518 16.05917 14.20602 -0.144904 0.025232 -0.060598
7.94939 14.92679 16.18357 0.133539 0.187191 0.011560
14.27310 17.17454 9.54763 0.046259 -0.082436 0.068338
-----------------------------------------------------------------------------------
total drift: 0.060654 0.069159 0.077576
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2067.2186354348 eV
energy without entropy= -2067.2489282985 energy(sigma->0) = -2067.22873306
d Force = 0.8296037E-02[ 0.166E-02, 0.149E-01] d Energy = 0.8460632E-02-0.165E-03
d Force =-0.8788259E+01[-0.862E+01,-0.895E+01] d Ewald =-0.8788260E+01 0.950E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 58( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.1323719E-01 (-0.1056822E+01)
number of electron 1023.9999548 magnetization
augmentation part 87.8198467 magnetization
free energy = -0.206723187222E+04 energy without entropy= -0.206726965648E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 58( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.2827619E-01 (-0.1732810E-01)
number of electron 1023.9999549 magnetization
augmentation part 87.8069266 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2040
0.2040
free energy = -0.206726014841E+04 energy without entropy= -0.206729618158E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 58( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.1524578E-01 (-0.6105610E-02)
number of electron 1023.9999548 magnetization
augmentation part 87.8215863 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4350
0.7308 0.1393
free energy = -0.206724490264E+04 energy without entropy= -0.206728256042E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 58( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.2050821E-02 (-0.2370632E-02)
number of electron 1023.9999548 magnetization
augmentation part 87.8229155 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5391
1.3078 0.1863 0.1233
free energy = -0.206724695346E+04 energy without entropy= -0.206728369523E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 58( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.3343139E-02 (-0.2070714E-02)
number of electron 1023.9999548 magnetization
augmentation part 87.8170974 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5603
1.6324 0.3364 0.1599 0.1127
free energy = -0.206724361032E+04 energy without entropy= -0.206728107637E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 58( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.9784356E-03 (-0.9657422E-03)
number of electron 1023.9999548 magnetization
augmentation part 87.8224337 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6824
2.1230 0.8356 0.2012 0.1435 0.1087
free energy = -0.206724263188E+04 energy without entropy= -0.206727949226E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 58( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.7958650E-03 (-0.6422356E-03)
number of electron 1023.9999548 magnetization
augmentation part 87.8202206 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6498
2.3186 0.9479 0.2213 0.1685 0.1343 0.1080
free energy = -0.206724342775E+04 energy without entropy= -0.206727997393E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 58( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.1926979E-02 (-0.3489573E-03)
number of electron 1023.9999548 magnetization
augmentation part 87.8149669 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5998
2.3538 0.9442 0.2995 0.2128 0.1077 0.1501 0.1304
free energy = -0.206724150077E+04 energy without entropy= -0.206727846096E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 58( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) : 0.1580133E-03 (-0.6201144E-04)
number of electron 1023.9999548 magnetization
augmentation part 87.8189954 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6101
2.3683 0.8550 0.8550 0.2308 0.1884 0.1489 0.1075 0.1270
free energy = -0.206724134276E+04 energy without entropy= -0.206727828362E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 58( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.1968521E-04 (-0.2606358E-04)
number of electron 1023.9999548 magnetization
augmentation part 87.8200359 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6390
2.3824 1.1825 1.1825 0.2493 0.2138 0.1075 0.1627 0.1453 0.1254
free energy = -0.206724136244E+04 energy without entropy= -0.206727793087E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 58( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) : 0.5053123E-04 (-0.1637812E-04)
number of electron 1023.9999548 magnetization
augmentation part 87.8208081 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6249
2.3850 1.2541 1.2541 0.3728 0.2515 0.1987 0.1075 0.1597 0.1411 0.1247
free energy = -0.206724131191E+04 energy without entropy= -0.206727809058E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 58( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) : 0.7265771E-06 (-0.5584621E-05)
number of electron 1023.9999548 magnetization
augmentation part 87.8208081 magnetization
free energy = -0.206724131118E+04 energy without entropy= -0.206727814355E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
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E-fermi : -2.2638 XC(G=0): -2.7055 alpha+bet : -2.4308
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k-point 1 : 0.0000 0.0000 0.0000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 515.47584 515.47584 515.47584
Ewald 291301.66173-86906.21165 57175.06383 -877.21204 1671.81429 -605.72387
Hartree290460.29959-69174.74013 76869.42525 -738.54822 1526.09710 -564.95988
E(xc) -4000.18109 -4045.60764 -4058.59291 -0.49233 1.89381 -0.89189
Local ************143512.88422************ 1603.47379 -3175.92344 1175.56356
n-local -526.09598 -582.63863 -519.18982 -7.50263 -18.10270 -0.55227
augment 1001.10701 1037.69947 1021.53246 7.69775 3.67263 2.39254
Kinetic 14850.44069 15620.71138 15737.09322 17.08511 -9.17635 -4.01381
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 62.0618323 -22.4271341 -25.9935997 4.5014265 0.2753322 1.8143775
in kB 8.8622158 -3.2025175 -3.7117964 0.6427882 0.0393165 0.2590868
external PRESSURE = 0.6493006 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 11220.00
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.846E+00 0.470E+03 0.393E+02 -.786E+00 -.470E+03 -.393E+02 -.538E-01 0.212E+00 0.162E-01 -.185E-03 0.540E-03 -.397E-04
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-----------------------------------------------------------------------------------------------
-.141E+00 -.126E+03 -.114E+02 -.222E-11 -.637E-11 0.176E-11 0.478E+00 0.126E+03 0.114E+02 -.277E+00 -.277E+00 0.545E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84090 9.52221 5.75431 0.004665 -0.037453 0.013117
1.74363 9.72774 15.85979 -0.023573 0.014567 -0.046917
0.32582 9.71570 15.86173 0.000101 0.011707 -0.019157
2.42009 9.52036 5.76763 -0.038326 0.016993 0.005088
0.28914 10.74652 5.96815 -0.000234 0.025769 0.015731
2.45136 8.50178 15.73780 -0.016749 0.012586 0.022419
3.86376 10.98203 15.70328 -0.038001 -0.018608 0.029533
1.71931 8.29114 5.91520 -0.016090 0.005594 0.010066
3.86879 8.51917 15.72291 0.039812 0.020812 0.019598
1.70576 10.74285 5.93800 -0.014268 0.005060 -0.005087
0.29974 8.29182 5.92310 0.020748 -0.014472 0.017976
2.44411 10.95771 15.68976 -0.016273 0.000059 -0.015931
3.82241 11.90626 6.32022 -0.033785 0.005855 -0.012956
1.74651 7.32694 15.34667 0.028955 -0.032705 0.010271
0.31695 12.07882 15.20569 -0.010014 0.046188 0.008182
2.43088 7.13372 6.34727 -0.016966 0.008622 0.001228
0.32778 7.31388 15.35990 -0.064109 -0.031107 -0.021807
2.40356 11.90634 6.35402 0.022921 -0.010732 -0.015103
3.85065 7.13809 6.34979 -0.011744 0.013785 -0.009623
1.73203 12.09796 15.23081 0.002991 0.013703 0.003164
0.28547 12.95541 7.07430 -0.025084 -0.004533 -0.023510
2.45006 6.28494 14.68192 -0.021601 -0.018124 -0.035963
3.83797 13.23013 14.69990 0.026365 -0.039383 -0.091520
1.72707 6.11468 7.04994 0.006920 -0.018958 0.006500
3.86817 6.29651 14.67370 -0.030055 0.003641 -0.007585
1.70005 12.94304 7.03846 0.026714 -0.002402 0.024095
0.30870 6.10993 7.04872 -0.019870 -0.011540 -0.001695
2.43066 13.15497 14.58892 0.015478 0.005332 -0.030659
3.81513 13.80529 7.86307 0.028035 -0.003354 0.012163
1.74067 5.42223 13.79333 0.005744 0.024462 0.015826
0.31008 13.96487 13.61265 0.016013 -0.007396 0.057314
2.43457 5.30053 7.98150 0.017899 -0.018465 0.016435
0.32178 5.41665 13.79603 -0.024191 0.025656 0.050879
2.40798 13.81778 7.89800 -0.007966 -0.003075 0.042916
3.85315 5.30294 7.98268 -0.017969 -0.014136 0.014694
1.72389 13.97894 13.64480 0.018213 0.076316 0.019508
0.29465 14.58058 8.95406 -0.025230 -0.011085 0.003504
2.44273 4.81237 12.71651 0.023278 0.001416 0.028948
3.86057 14.75688 12.67466 -0.013170 0.016785 -0.055835
1.73087 4.73329 9.08280 -0.028165 -0.003025 -0.002174
3.86195 4.81586 12.71653 0.001123 -0.017223 -0.017718
1.70969 14.51435 8.94313 -0.016014 -0.026369 0.029784
0.31130 4.73144 9.08243 0.005488 -0.006393 0.025863
2.42451 14.64233 12.60930 0.017721 0.079494 0.005833
3.85099 14.87275 10.12367 -0.002616 0.055509 -0.033312
1.73412 4.47916 11.52561 0.012001 0.006606 0.006868
0.29221 15.06241 11.37711 0.001411 -0.032816 -0.031410
2.43798 4.45193 10.28801 -0.005152 0.008324 -0.023676
0.31599 4.47966 11.52691 -0.010493 -0.003320 -0.043913
2.42809 14.93246 10.10554 -0.028361 -0.026745 0.026507
3.85584 4.45268 10.28778 0.004065 0.001120 -0.003248
1.73227 15.07503 11.39742 0.029785 0.013813 0.008496
8.10100 9.53071 5.78067 -0.034435 0.022522 -0.022518
5.99223 9.76315 15.85432 -0.037230 -0.029532 -0.049249
4.57109 9.75452 15.84957 0.025681 0.013656 -0.017019
6.67913 9.52776 5.76099 -0.028681 -0.003453 -0.007728
4.54172 10.75141 5.88646 -0.021284 0.002278 0.017138
6.69474 8.52594 15.72503 0.006424 -0.022052 -0.026742
8.11925 10.97858 15.73212 -0.004492 -0.010121 0.001817
5.97540 8.30037 5.91596 -0.042406 0.000391 0.003982
8.11221 8.51110 15.73975 -0.027218 -0.001386 -0.017313
5.96547 10.75647 5.87931 -0.040048 -0.010831 -0.014081
4.55393 8.29634 5.90919 0.004613 -0.013780 -0.004323
6.69152 10.99736 15.73626 -0.036634 -0.017825 0.031008
8.09375 11.94252 6.27905 -0.018226 0.036662 0.032397
5.99122 7.35741 15.31931 -0.013029 -0.012064 0.016553
4.55795 12.17568 15.34156 -0.010672 -0.017425 -0.045792
6.68183 7.14273 6.35936 -0.014231 0.010229 -0.010062
4.57320 7.35146 15.31960 0.004701 -0.008395 0.034933
6.66498 11.93264 6.26795 -0.020752 -0.003121 -0.006576
8.10034 7.14186 6.36417 -0.010666 -0.006145 0.000045
5.98590 12.19509 15.39285 -0.017932 0.004406 -0.007912
4.52059 12.94737 6.97515 -0.024607 0.000964 -0.006662
6.69454 6.30322 14.66981 0.033597 0.019416 0.015301
8.13557 13.30190 14.81351 -0.057301 0.059458 0.022542
5.97537 6.12312 7.05729 0.038660 -0.012421 0.002901
8.11175 6.29565 14.67768 -0.035399 -0.022319 -0.002435
5.94258 12.96874 6.92170 0.012802 0.040547 0.039874
4.55750 6.12080 7.05450 -0.006445 0.006883 -0.009451
6.69628 13.31294 14.84881 -0.030882 -0.076673 -0.084294
8.07204 13.93038 7.72998 0.028674 0.012641 0.010491
5.98772 5.43851 13.78527 -0.012748 -0.013406 -0.017992
4.53223 14.25747 13.92367 -0.020925 0.026120 -0.030064
6.68231 5.30319 7.98479 0.043724 -0.007856 -0.006738
4.57112 5.43403 13.78640 -0.027271 -0.003846 -0.021245
6.64685 13.85477 7.77296 0.018698 0.049221 0.032054
8.10148 5.29932 7.98520 -0.020931 0.000287 -0.005258
6.01585 14.24783 13.92197 -0.004915 -0.036001 0.046854
4.53471 14.49549 8.89199 0.044937 0.040658 -0.008611
6.69103 4.81924 12.71564 0.029779 -0.019446 -0.040796
8.09318 14.65962 12.65849 0.028365 -0.159300 0.007891
5.97839 4.73475 9.08352 -0.006143 -0.008251 0.009767
8.10998 4.81963 12.71660 -0.008553 0.004826 0.006144
5.96560 14.40308 8.92794 0.041937 0.077873 -0.013853
4.55949 4.73492 9.08342 0.016633 -0.000321 -0.010516
6.69334 14.45609 12.65261 0.048582 0.005885 0.004135
8.07605 14.65495 10.12824 -0.009387 0.067490 -0.002911
5.98338 4.48196 11.52457 -0.030496 0.005808 0.010378
4.58421 14.84805 11.40119 0.018005 0.079050 -0.009522
6.68675 4.45294 10.28701 0.018921 -0.002099 0.033943
4.56458 4.48132 11.52468 0.040617 -0.002886 0.002254
6.68235 14.54727 10.16525 -0.005882 -0.024077 0.030299
8.10520 4.45424 10.28932 0.008806 -0.009622 -0.017686
5.99318 14.62458 11.42355 0.028125 -0.012511 0.017608
12.34866 9.52386 5.81106 -0.001629 -0.015559 0.006700
10.23991 9.70984 15.88898 -0.028800 0.049706 0.008862
8.82028 9.73791 15.87384 0.042278 -0.055278 -0.000756
10.93129 9.52813 5.80817 -0.019379 -0.024517 -0.033689
8.80611 10.76054 5.91340 -0.029717 -0.009949 -0.023309
10.94700 8.47557 15.78097 -0.039412 0.008527 0.001547
12.37521 10.91803 15.70858 -0.013364 0.032137 0.048937
10.22535 8.30012 5.94227 -0.016566 0.003460 -0.004608
12.36714 8.46751 15.78550 -0.016940 0.041501 -0.005307
10.22604 10.75826 5.94188 -0.017653 0.004204 -0.034873
8.80603 8.30270 5.93818 0.026229 0.009888 -0.010460
10.95560 10.92352 15.71586 0.003493 0.004883 0.038645
12.35205 11.91920 6.37279 -0.036375 -0.009407 -0.041394
10.23749 7.31643 15.36661 -0.035599 -0.033857 -0.022306
8.83683 12.13730 15.35762 0.007235 0.034805 0.007948
10.93063 7.13324 6.36054 -0.003912 0.037812 0.000354
8.81707 7.33564 15.34712 -0.003807 0.005132 0.011106
10.93000 11.92821 6.34801 0.001465 0.021651 0.007082
12.34850 7.12819 6.35730 0.000525 0.042342 -0.005619
10.24818 12.08297 15.29961 0.019170 0.053964 0.044234
8.79573 13.01160 6.89401 -0.013459 0.004818 0.042157
10.94273 6.27099 14.70173 0.034763 -0.015166 -0.027057
12.36620 13.10459 14.62985 -0.013255 -0.029207 0.012363
10.22497 6.11199 7.05580 0.001957 0.008398 -0.003434
12.36325 6.26428 14.70669 -0.036775 -0.047257 -0.031884
10.21481 13.00405 6.94566 -0.011686 0.036060 0.050440
8.80697 6.11692 7.05834 -0.023047 0.012039 -0.005703
10.96813 13.10067 14.62284 0.023752 0.030945 0.041433
12.33253 13.91641 7.80198 -0.055914 0.007418 -0.022898
10.23538 5.42660 13.79586 0.000182 0.000665 0.007266
8.83488 14.10879 13.80077 -0.028471 -0.124498 -0.039521
10.93383 5.29375 7.98177 -0.000501 -0.030580 0.020185
8.81675 5.43253 13.79059 0.015455 -0.001450 0.009854
10.90959 13.92682 7.78008 -0.014920 0.020607 0.008836
12.35276 5.29056 7.98056 -0.008397 -0.024417 0.016005
10.25163 14.00533 13.74136 -0.003933 -0.015003 0.000848
8.73667 14.61905 8.83902 0.035153 -0.027662 0.051787
10.94019 4.81819 12.71912 0.030567 -0.010192 0.009862
12.35887 14.59332 12.64707 -0.022285 -0.011975 -0.011043
10.22948 4.73136 9.08424 -0.016806 -0.016074 0.014501
12.36037 4.81599 12.72066 -0.001200 0.002006 0.017063
10.20683 14.73073 8.79427 0.036238 0.034358 -0.020750
8.80967 4.73202 9.08474 0.030567 -0.004476 -0.015116
10.92058 14.57808 12.57950 0.013983 0.046607 0.024768
12.32223 14.90862 10.12727 0.031647 -0.085997 0.065947
10.23295 4.48656 11.52645 -0.010771 -0.002598 -0.004850
8.76460 14.90339 11.36221 0.013398 0.045406 0.058146
10.93793 4.45522 10.28949 0.007267 0.003261 0.009676
8.81402 4.48488 11.52565 0.030915 -0.005338 0.001655
10.90022 14.94091 10.08271 0.038224 0.014119 0.002023
12.35699 4.45580 10.29047 0.008590 0.003851 -0.024310
10.21427 14.92275 11.36446 -0.016315 -0.043712 -0.044065
16.58819 9.52053 5.80398 0.046477 -0.000382 0.007838
14.49591 9.70538 15.87727 -0.021700 -0.038189 -0.001108
13.07930 9.69650 15.88932 0.007954 0.031992 -0.007030
15.17393 9.52256 5.81301 -0.021638 -0.021203 0.001378
13.05429 10.74764 5.97310 -0.018689 -0.009358 -0.025016
15.20296 8.47492 15.76660 -0.033848 0.015512 0.021792
16.61766 10.93239 15.66663 0.041017 0.009584 0.013290
14.47081 8.29330 5.93716 -0.025881 -0.059970 0.002207
16.62197 8.47953 15.76062 0.007824 0.022683 -0.006020
14.46933 10.74801 5.98523 -0.018034 0.003916 0.018348
13.05260 8.29279 5.93822 0.016193 0.006106 0.022582
15.19876 10.93311 15.68055 -0.006432 -0.043191 -0.001989
16.58651 11.90357 6.41949 -0.037165 -0.034055 -0.006831
14.49330 7.30326 15.37500 0.030602 -0.030138 -0.022719
13.08188 12.07279 15.27401 -0.028550 -0.021300 0.063721
15.17965 7.12855 6.35269 -0.004020 -0.009592 0.007524
13.07296 7.30050 15.38089 -0.016440 -0.039016 -0.022245
15.17124 11.90470 6.42757 0.015253 0.022706 -0.001800
16.59848 7.12910 6.35071 -0.036167 -0.001294 0.003914
14.49859 12.08455 15.24942 0.039673 -0.025194 0.009408
13.05656 12.97433 7.00710 -0.003012 -0.006357 -0.019141
15.19868 6.26086 14.70409 -0.005680 0.005991 -0.019285
16.61175 13.10590 14.51531 0.022441 -0.000366 -0.023422
14.47494 6.10427 7.04769 0.050259 0.004061 0.008137
16.61800 6.26640 14.69799 0.004590 -0.005213 -0.005378
14.46962 12.96530 7.06828 -0.026424 0.022319 -0.048004
13.05737 6.10451 7.04995 -0.023558 0.008824 -0.015109
15.20351 13.11824 14.54945 0.007099 -0.013820 -0.008821
16.58869 13.86881 7.92739 -0.025185 0.035919 -0.001730
14.48872 5.41172 13.80274 0.014679 0.040643 0.026456
13.07027 14.03283 13.76584 -0.012003 -0.117746 -0.093389
15.18461 5.28985 7.97716 0.012571 -0.014798 0.043203
13.06863 5.41588 13.80253 -0.019693 0.002089 0.003987
15.17298 13.88579 7.91657 -0.025654 -0.002805 -0.025777
16.60408 5.29324 7.97873 -0.005286 -0.015198 0.027928
14.50696 13.99082 13.67551 -0.030424 0.000579 0.016848
13.02343 14.60973 8.87934 0.006962 -0.003213 0.033858
15.19355 4.80770 12.72174 -0.053737 0.020745 0.021238
16.60189 14.64030 12.56983 0.016074 0.020490 0.025046
14.48100 4.72891 9.08249 -0.014616 0.001702 0.005133
16.61218 4.80780 12.72004 0.021837 0.019031 0.057871
14.46528 14.63726 8.90774 0.023023 0.004866 -0.016354
13.06120 4.72849 9.08265 0.017099 -0.007523 0.029039
15.19026 14.62964 12.59612 0.012107 -0.002169 0.030390
16.59380 15.06488 10.11841 -0.007850 0.006819 -0.047853
14.48471 4.48471 11.52754 -0.021913 -0.011124 -0.011169
13.04382 14.94982 11.41314 -0.032674 0.023362 0.008638
15.18854 4.45556 10.28983 0.005746 -0.011664 -0.016374
13.06570 4.48664 11.52710 -0.017155 -0.005465 0.014202
15.14642 15.17587 10.09877 0.005059 0.031480 0.017236
16.60746 4.45373 10.29035 0.005261 0.008168 -0.066343
14.47059 15.08447 11.42077 0.008615 -0.092311 0.007060
7.53067 17.89226 9.17587 -0.021552 0.020954 0.093435
9.75532 18.32314 9.59953 -0.097995 -0.128219 0.134593
8.39829 17.06784 11.25235 -0.073093 -0.137925 -0.112362
4.18686 15.94524 15.12998 0.050151 -0.009874 -0.038374
8.33968 16.90035 13.56845 0.022259 0.209033 0.044754
6.22797 18.05624 13.07030 0.060423 -0.071347 -0.069321
3.43883 17.01878 9.78379 0.069310 -0.038880 0.012184
5.19802 18.64640 9.15637 -0.026600 0.088226 0.054304
4.49680 18.90313 11.43811 0.050916 -0.003216 0.127649
5.64260 16.80794 10.93051 0.032936 -0.090367 -0.024272
4.00631 16.92211 13.05703 0.028848 -0.032371 -0.093571
10.70633 16.68634 12.42878 0.062358 0.013600 -0.095785
11.86040 16.96491 10.04683 0.037542 0.114171 -0.084711
2.14177 17.19428 11.69703 0.057933 0.011896 0.030178
8.16005 16.19300 7.50171 0.025398 -0.020971 -0.032946
5.68852 16.38189 8.20027 0.009654 0.013418 -0.008290
10.37536 16.69569 7.89532 0.037550 0.011888 -0.093558
12.73021 16.30435 7.72263 0.086008 -0.014500 -0.079803
6.46833 16.15930 14.95652 0.069540 -0.054136 0.032935
13.35966 16.92830 11.94643 -0.130497 0.049886 -0.061462
9.96732 15.69974 14.90094 0.142886 0.089346 0.055593
12.54270 16.05719 14.20274 -0.133351 0.031455 -0.022555
7.96125 14.93838 16.17960 0.169630 0.185039 -0.001551
14.27201 17.16800 9.53944 0.049747 -0.066906 0.073629
-----------------------------------------------------------------------------------
total drift: 0.059750 0.075000 0.077958
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2067.2413111828 eV
energy without entropy= -2067.2781435491 energy(sigma->0) = -2067.25358864
d Force = 0.2249884E-01[ 0.168E-01, 0.282E-01] d Energy = 0.2267575E-01-0.177E-03
d Force =-0.1026333E+02[-0.101E+02,-0.105E+02] d Ewald =-0.1026335E+02 0.217E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.022676 1 .order -0.022499 -0.028219 -0.016779
(g-gl).g = 0.845E-01 g.g = 0.818E-01 gl.gl = 0.774E-01
g(Force) = 0.818E-01 g(Stress)= 0.000E+00 ortho = 0.476E-02
gamma = 1.09057
trial = 0.32435
opt step = 0.71891 (harmonic = 0.80005) maximal distance =0.03053020
next E = -2067.251835 (d E = -0.03320)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 59( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.2041071E-02 (-0.1563995E+01)
number of electron 1023.9999528 magnetization
augmentation part 87.8115995 magnetization
free energy = -0.206723927084E+04 energy without entropy= -0.206728574547E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 59( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.4163596E-01 (-0.2550337E-01)
number of electron 1023.9999529 magnetization
augmentation part 87.8065325 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2059
0.2059
free energy = -0.206728090680E+04 energy without entropy= -0.206732461818E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 59( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) : 0.2240154E-01 (-0.8704558E-02)
number of electron 1023.9999528 magnetization
augmentation part 87.8205373 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4429
0.7446 0.1412
free energy = -0.206725850526E+04 energy without entropy= -0.206730500700E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 59( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.3193200E-02 (-0.3237409E-02)
number of electron 1023.9999529 magnetization
augmentation part 87.8168406 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5435
1.3179 0.1879 0.1246
free energy = -0.206726169846E+04 energy without entropy= -0.206730620685E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 59( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.5055305E-02 (-0.2959314E-02)
number of electron 1023.9999528 magnetization
augmentation part 87.8079267 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5636
1.6407 0.3388 0.1612 0.1137
free energy = -0.206725664315E+04 energy without entropy= -0.206730285818E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 59( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.1383665E-02 (-0.1438022E-02)
number of electron 1023.9999528 magnetization
augmentation part 87.8172585 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6827
2.1278 0.8310 0.2013 0.1441 0.1094
free energy = -0.206725525949E+04 energy without entropy= -0.206730049979E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 59( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.1065199E-02 (-0.9811314E-03)
number of electron 1023.9999528 magnetization
augmentation part 87.8211664 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6512
2.3249 0.9459 0.2227 0.1699 0.1350 0.1084
free energy = -0.206725632469E+04 energy without entropy= -0.206730105950E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 59( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.2809774E-02 (-0.5118403E-03)
number of electron 1023.9999528 magnetization
augmentation part 87.8138651 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6005
2.3580 0.9432 0.2989 0.2130 0.1082 0.1514 0.1311
free energy = -0.206725351491E+04 energy without entropy= -0.206729884025E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 59( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) : 0.2439672E-03 (-0.9003910E-04)
number of electron 1023.9999528 magnetization
augmentation part 87.8158472 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6151
2.3695 0.8710 0.8710 0.2329 0.1898 0.1502 0.1080 0.1280
free energy = -0.206725327095E+04 energy without entropy= -0.206729853247E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 59( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.3639202E-04 (-0.3943279E-04)
number of electron 1023.9999528 magnetization
augmentation part 87.8132700 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6419
2.3812 1.1942 1.1942 0.2497 0.2139 0.1079 0.1639 0.1459 0.1264
free energy = -0.206725330734E+04 energy without entropy= -0.206729813436E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 59( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) : 0.7947932E-04 (-0.2404927E-04)
number of electron 1023.9999528 magnetization
augmentation part 87.8134368 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6267
2.3855 1.2613 1.2613 0.3698 0.2534 0.1987 0.1080 0.1610 0.1418 0.1258
free energy = -0.206725322786E+04 energy without entropy= -0.206729835066E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 59( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.1528904E-05 (-0.7998868E-05)
number of electron 1023.9999528 magnetization
augmentation part 87.8134368 magnetization
free energy = -0.206725322633E+04 energy without entropy= -0.206729839098E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
1 -57.8175 2 -57.7918 3 -57.7846 4 -57.8001 5 -57.8070
6 -57.7777 7 -57.8167 8 -57.8254 9 -57.7943 10 -57.8288
11 -57.8215 12 -57.7657 13 -57.8286 14 -57.8000 15 -57.7683
16 -57.8214 17 -57.8001 18 -57.8078 19 -57.8292 20 -57.7762
21 -57.8096 22 -57.8098 23 -57.9033 24 -57.8065 25 -57.8023
26 -57.8062 27 -57.8009 28 -57.7869 29 -57.9142 30 -57.7969
31 -57.8726 32 -57.8183 33 -57.7958 34 -57.8302 35 -57.8184
36 -57.7924 37 -57.9265 38 -57.8067 39 -58.2925 40 -57.8220
41 -57.8128 42 -57.9348 43 -57.8163 44 -58.1718 45 -58.5301
46 -57.8156 47 -58.0570 48 -57.7920 49 -57.8196 50 -58.2546
51 -57.8034 52 -58.1498 53 -57.8211 54 -57.8161 55 -57.8194
56 -57.7979 57 -57.8356 58 -57.7836 59 -57.9280 60 -57.8228
61 -57.8157 62 -57.8468 63 -57.8251 64 -57.8774 65 -57.9131
66 -57.8093 67 -57.8222 68 -57.8134 69 -57.7959 70 -57.8835
71 -57.8200 72 -57.9088 73 -57.8165 74 -57.8127 75 -58.2935
76 -57.8064 77 -57.8154 78 -57.9222 79 -57.7921 80 -58.2714
81 -58.2245 82 -57.8002 83 -58.0841 84 -57.8212 85 -57.7830
86 -58.2248 87 -57.8213 88 -58.2422 89 -58.2650 90 -57.8162
91 -58.3971 92 -57.8224 93 -57.8228 94 -58.3340 95 -57.8146
96 -58.0583 97 -58.2585 98 -57.8180 99 -58.6128 100 -57.7982
101 -57.8165 102 -58.3286 103 -57.8112 104 -58.3483 105 -57.7897
106 -57.8773 107 -57.8655 108 -57.7901 109 -57.8403 110 -57.8296
111 -57.8711 112 -57.8294 113 -57.8399 114 -57.8362 115 -57.8268
116 -57.8908 117 -57.8552 118 -57.8487 119 -57.9459 120 -57.8156
121 -57.8342 122 -57.8708 123 -57.8229 124 -57.9226 125 -57.8715
126 -57.8379 127 -57.9684 128 -57.8110 129 -57.8437 130 -57.8410
131 -57.7955 132 -58.0425 133 -58.2244 134 -57.8160 135 -58.7026
136 -57.8291 137 -57.8014 138 -58.1497 139 -57.8281 140 -58.4169
141 -58.3273 142 -57.8260 143 -58.5218 144 -57.8261 145 -57.8322
146 -58.3971 147 -57.8199 148 -58.5816 149 -58.5273 150 -57.8222
151 -58.3957 152 -57.8044 153 -57.8252 154 -58.5470 155 -57.8126
156 -58.5432 157 -57.7977 158 -57.8252 159 -57.8353 160 -57.7922
161 -57.8070 162 -57.8017 163 -57.7842 164 -57.8218 165 -57.7861
166 -57.8330 167 -57.8223 168 -57.8214 169 -57.8276 170 -57.8377
171 -57.8271 172 -57.8175 173 -57.8425 174 -57.8347 175 -57.8274
176 -57.8053 177 -57.8481 178 -57.8241 179 -57.8069 180 -57.8071
181 -57.8159 182 -57.8499 183 -57.8036 184 -57.8396 185 -57.9182
186 -57.8211 187 -58.2395 188 -57.8263 189 -57.8134 190 -57.9008
191 -57.8237 192 -58.0170 193 -58.3358 194 -57.8201 195 -57.9279
196 -57.8274 197 -57.8229 198 -58.3815 199 -57.8212 200 -58.0910
201 -57.9644 202 -57.8255 203 -58.4354 204 -57.8021 205 -57.8254
206 -58.2016 207 -57.8077 208 -58.3437 209 -70.7705 210 -70.4755
211 -70.6953 212 -70.2905 213 -70.7899 214 -70.3666 215 -70.6894
216 -70.6789 217 -70.3781 218 -71.1170 219 -71.0366 220 -70.4592
221 -70.9356 222 -70.3003 223 -70.5083 224 -70.3326 225 -70.8230
226 -70.2600 227 -70.9353 228 -70.4448 229 -70.5420 230 -70.0539
231 -70.3667 232 -70.0404
E-fermi : -2.2638 XC(G=0): -2.7050 alpha+bet : -2.4308
Fermi energy: -2.2637636116
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2154 2.00000
2 -21.9372 2.00000
3 -21.9271 2.00000
4 -21.8405 2.00000
5 -21.7087 2.00000
6 -21.6324 2.00000
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8 -21.5540 2.00000
9 -21.5392 2.00000
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22 -20.6481 2.00000
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24 -20.4426 2.00000
25 -20.4416 2.00000
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27 -20.4153 2.00000
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31 -20.1375 2.00000
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215 -10.1487 2.00000
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236 -9.5934 2.00000
237 -9.5880 2.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
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-----------------------------------------------------------------------------------------------
0.505E-01 -.126E+03 -.109E+02 0.125E-11 0.227E-12 0.966E-12 0.394E+00 0.126E+03 0.109E+02 -.385E+00 -.140E+00 0.856E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84013 9.52180 5.75551 0.003545 -0.057138 0.020158
1.74232 9.72721 15.85974 -0.054496 0.052023 -0.038670
0.32410 9.71576 15.86196 0.047298 0.011790 -0.019276
2.41928 9.51926 5.77026 -0.052538 0.037567 0.001924
0.28868 10.74563 5.97092 -0.028228 0.010034 0.010168
2.44965 8.50245 15.73922 0.055694 -0.041582 0.005444
3.86232 10.98141 15.70320 -0.020491 0.031008 0.013920
1.71838 8.28971 5.91683 0.023304 0.042130 0.001218
3.86805 8.51898 15.72284 0.041104 0.063501 0.026607
1.70460 10.74215 5.94078 0.012717 -0.003755 -0.011940
0.29972 8.29080 5.92411 -0.004234 -0.008976 0.016030
2.44246 10.95691 15.68864 0.013825 -0.006063 -0.003509
3.82044 11.90619 6.32103 -0.012011 -0.006896 -0.020956
1.74650 7.32715 15.34809 -0.052766 -0.032324 0.011227
0.31532 12.07789 15.20292 0.026487 0.036885 0.028813
2.43069 7.13318 6.34828 -0.008990 -0.012989 0.009457
0.32601 7.31438 15.36155 0.045794 -0.051526 -0.032132
2.40219 11.90676 6.35485 0.022773 -0.034165 -0.018871
3.85059 7.13732 6.35142 -0.010445 0.072953 -0.049642
1.73100 12.09652 15.22926 -0.028477 0.036508 -0.012674
0.28421 12.95611 7.07532 -0.033531 -0.040593 -0.038282
2.44921 6.28542 14.68231 0.042384 -0.012025 -0.031079
3.83644 13.22783 14.69688 0.022611 -0.024570 -0.065062
1.72724 6.11406 7.05058 -0.007985 -0.003397 -0.013102
3.86842 6.29777 14.67340 -0.062801 -0.037737 -0.034548
1.69938 12.94390 7.03837 -0.035827 0.003509 0.042324
0.30853 6.10990 7.04852 -0.007684 -0.043403 0.023582
2.42880 13.15405 14.58794 0.033652 -0.010600 -0.034271
3.81325 13.80696 7.86225 0.020395 0.011541 0.041179
1.74173 5.42251 13.79384 -0.103094 0.013600 -0.005957
0.30779 13.96534 13.61140 0.066333 -0.002870 0.065824
2.43531 5.30026 7.98096 -0.038061 -0.060628 0.082378
0.32001 5.41632 13.79631 0.128007 0.053584 0.094499
2.40568 13.81900 7.89832 0.039700 -0.002614 0.030297
3.85262 5.30252 7.98250 0.038843 -0.001609 -0.003840
1.72212 13.97829 13.64386 0.017316 0.068596 0.023297
0.29244 14.58151 8.95477 0.004183 -0.004485 0.001206
2.44268 4.81259 12.71599 0.057218 0.017594 0.077216
3.85915 14.75916 12.67601 -0.017721 0.002461 -0.077583
1.73127 4.73228 9.08385 -0.058636 0.023347 -0.059848
3.86216 4.81605 12.71625 0.001385 -0.019325 -0.022994
1.70821 14.51603 8.94310 -0.049184 -0.027300 0.046306
0.31064 4.73089 9.08339 0.076607 0.007690 -0.013759
2.42379 14.64035 12.60941 -0.013981 0.117879 -0.024398
3.85015 14.87196 10.12421 -0.043032 0.081265 -0.034536
1.73456 4.47953 11.52604 -0.040771 -0.004812 -0.001098
0.28986 15.06616 11.37710 0.049356 -0.046527 -0.032991
2.43762 4.45160 10.28877 0.035260 0.007684 -0.036823
0.31578 4.47929 11.52714 0.053582 -0.000207 -0.010519
2.42690 14.93336 10.10565 -0.031419 -0.027788 0.048860
3.85569 4.45209 10.28810 0.042897 0.011704 -0.048511
1.73060 15.07670 11.39822 0.038968 0.024507 -0.000850
8.10040 9.53152 5.77872 -0.027286 -0.000146 -0.019759
5.99141 9.76330 15.85290 0.027561 -0.025864 -0.048541
4.57081 9.75479 15.84873 -0.011601 -0.025553 -0.010104
6.67850 9.52795 5.76015 -0.041048 -0.019346 -0.006164
4.54049 10.75069 5.88749 -0.042123 0.029198 0.020018
6.69523 8.52555 15.72570 -0.092509 -0.011147 -0.047171
8.11846 10.97933 15.72872 0.023239 -0.064312 0.031547
5.97515 8.30008 5.91617 -0.033615 0.002405 0.004454
8.11106 8.51112 15.73937 0.068771 -0.016835 -0.028505
5.96389 10.75606 5.87881 -0.025222 -0.009404 -0.012888
4.55399 8.29600 5.90987 -0.018369 -0.021240 0.001021
6.69176 10.99739 15.73322 -0.085047 -0.051470 0.057297
8.09165 11.94349 6.27664 -0.021495 0.010873 0.024941
5.98985 7.35759 15.31850 0.082191 0.021701 0.039270
4.55679 12.17608 15.34105 -0.057378 -0.071382 -0.052214
6.68171 7.14217 6.35983 -0.007566 0.020489 -0.012013
4.57338 7.35202 15.31856 -0.049418 -0.000038 0.049595
6.66323 11.93240 6.26660 -0.042230 0.031934 0.017368
8.10043 7.14170 6.36426 0.007677 0.021938 -0.007111
5.98498 12.19485 15.39153 -0.013324 0.009954 -0.029417
4.51789 12.94785 6.97540 0.008497 0.005004 -0.003516
6.69520 6.30481 14.66937 -0.051017 -0.028358 -0.014675
8.13376 13.30287 14.81686 -0.047640 0.089328 -0.002638
5.97534 6.12252 7.05825 0.057115 0.024626 -0.032704
8.11057 6.29603 14.67725 0.102414 -0.026690 -0.007956
5.94035 12.96879 6.92191 0.033280 0.029732 0.036592
4.55772 6.12141 7.05472 -0.019725 -0.049287 0.032025
6.69424 13.30876 14.84385 -0.042371 -0.075572 -0.078930
8.06999 13.93201 7.72964 0.039342 -0.012265 0.008575
5.98807 5.43889 13.78509 0.022601 -0.018317 -0.040494
4.53053 14.25740 13.92386 0.010342 0.034152 -0.037491
6.68338 5.30308 7.98445 -0.047724 -0.033280 0.024998
4.57129 5.43418 13.78599 -0.027929 0.014617 -0.008283
6.64491 13.85486 7.77261 0.027173 0.074335 0.046824
8.10043 5.29912 7.98470 0.079696 -0.014298 0.014018
6.01459 14.24501 13.92044 -0.005821 -0.036636 0.056450
4.53286 14.49969 8.89079 0.069114 0.029634 -0.024173
6.69292 4.81883 12.71483 -0.103803 0.010150 0.021482
8.09330 14.65658 12.65983 0.035170 -0.204807 0.008208
5.97796 4.73394 9.08321 0.074579 -0.004419 0.016005
8.10959 4.81934 12.71674 0.107776 -0.006696 -0.027949
5.96463 14.41131 8.92520 0.027476 0.057860 -0.009569
4.56021 4.73436 9.08236 -0.053930 -0.017262 0.051138
6.69340 14.45298 12.65164 0.051855 0.036377 -0.012082
8.07503 14.66004 10.12847 0.025450 0.080216 0.036517
5.98210 4.48183 11.52529 0.119288 -0.004196 -0.054578
4.58263 14.84769 11.40199 0.030894 0.081310 -0.022681
6.68773 4.45204 10.28702 -0.075668 0.005255 0.042266
4.56568 4.48124 11.52433 -0.053023 -0.000411 0.024271
6.68116 14.55496 10.16420 -0.051657 -0.040589 0.007734
8.10533 4.45320 10.28912 0.057826 -0.003279 -0.023930
5.99178 14.62533 11.42230 0.052077 -0.027159 0.077269
12.34878 9.52507 5.81166 -0.056931 -0.070530 0.001274
10.23845 9.71051 15.88725 0.036847 -0.032628 0.001756
8.82009 9.73777 15.87071 -0.021561 -0.023756 0.009297
10.93007 9.52903 5.80748 0.037738 0.008862 -0.035447
8.80474 10.76125 5.90944 -0.009523 0.039088 -0.004211
10.94685 8.47511 15.77912 -0.067766 0.049367 0.007738
12.37484 10.91814 15.70707 -0.032159 -0.011885 0.076174
10.22507 8.30126 5.94253 0.002887 -0.022937 -0.002796
12.36740 8.46745 15.78385 -0.079869 0.011923 -0.005923
10.22529 10.76068 5.93810 -0.049624 -0.072315 -0.041677
8.80652 8.30381 5.93767 -0.034266 -0.028351 0.000366
10.95467 10.92292 15.71567 0.011987 0.073885 0.024477
12.35087 11.92101 6.36992 -0.029301 -0.041052 -0.048708
10.23650 7.31608 15.36533 0.056924 -0.013961 -0.002908
8.83651 12.13858 15.35980 -0.013669 0.045222 0.006299
10.93051 7.13327 6.36049 -0.007853 0.040705 0.003957
8.81833 7.33552 15.34690 -0.140010 0.002139 -0.001613
10.92881 11.92966 6.34382 -0.003549 0.084459 0.038465
12.34891 7.12774 6.35703 -0.044434 0.049228 -0.004044
10.24719 12.08467 15.30316 0.063306 0.023751 0.052787
8.79253 13.01214 6.89243 0.048422 0.029571 0.065743
10.94338 6.27039 14.70234 -0.027601 -0.041150 -0.051958
12.36588 13.10585 14.63358 0.015223 -0.060232 0.021309
10.22470 6.11112 7.05535 0.037715 0.030932 -0.012893
12.36276 6.26327 14.70772 -0.001411 -0.054270 -0.045296
10.21262 13.00537 6.94283 -0.030146 0.038800 0.053874
8.80725 6.11638 7.05830 -0.058346 0.028885 -0.017088
10.96874 13.10253 14.62804 -0.023438 0.039926 0.030500
12.33038 13.91713 7.79959 -0.040241 0.026906 -0.016692
10.23539 5.42527 13.79634 0.080722 0.003348 -0.007013
8.83470 14.11015 13.80554 -0.061508 -0.128843 -0.072733
10.93461 5.29300 7.98098 -0.051192 -0.026853 0.015440
8.81834 5.43205 13.79025 -0.110095 0.019800 0.033376
10.90668 13.92858 7.77865 0.005073 -0.010327 0.000850
12.35227 5.29026 7.97963 0.039031 -0.039665 0.035299
10.25186 14.00540 13.74513 -0.020520 0.015417 0.024752
8.73530 14.62285 8.83937 0.041682 -0.064811 -0.005603
10.94150 4.81664 12.71898 -0.057301 0.006736 0.037390
12.36061 14.58596 12.64782 -0.045474 0.047661 -0.014921
10.22971 4.73087 9.08340 -0.000041 -0.023247 0.042516
12.36058 4.81492 12.72176 0.013274 -0.015819 -0.024104
10.20587 14.73050 8.79568 0.034247 0.049101 -0.029386
8.81025 4.73127 9.08418 -0.014226 0.000838 -0.018924
10.92199 14.57779 12.58363 0.006616 -0.023520 -0.016934
12.32175 14.90275 10.12788 0.063360 -0.044038 0.094464
10.23226 4.48579 11.52632 0.088361 -0.002865 -0.004173
8.76734 14.89593 11.36431 -0.029349 -0.018537 0.070716
10.93812 4.45490 10.28940 -0.001852 0.006462 -0.016563
8.81522 4.48393 11.52536 -0.061155 0.002114 0.020975
10.90018 14.93783 10.08510 0.041058 -0.005143 -0.040740
12.35764 4.45556 10.28944 -0.012525 0.001483 0.053290
10.21584 14.91728 11.36689 0.000353 -0.038992 -0.028739
16.58826 9.51935 5.80591 0.028229 0.021978 0.005380
14.49521 9.70619 15.87718 -0.079362 -0.047973 -0.004979
13.07830 9.69553 15.88731 0.032745 0.107959 -0.000615
15.17352 9.52178 5.81388 -0.003786 -0.005912 0.010105
13.05350 10.74835 5.97280 0.000918 0.000635 -0.027698
15.20090 8.47625 15.76668 0.074347 0.000149 0.026425
16.61678 10.93214 15.66563 -0.025259 0.027250 0.010078
14.47111 8.29273 5.93818 -0.078624 -0.051381 -0.006816
16.62159 8.47991 15.76147 -0.086692 0.027313 -0.000884
14.46872 10.74752 5.98598 -0.011581 0.012813 0.025132
13.05214 8.29277 5.93900 0.047727 0.036035 0.017605
15.19642 10.93362 15.68058 0.084798 -0.020872 -0.008736
16.58481 11.90229 6.42124 0.025932 0.019048 0.020214
14.49324 7.30474 15.37539 -0.037670 -0.072942 -0.034634
13.08164 12.07344 15.27578 -0.037402 -0.021261 0.066872
15.17918 7.12793 6.35328 0.031929 0.004434 -0.012043
13.07253 7.30005 15.38078 0.004840 -0.026346 -0.017413
15.17081 11.90417 6.42925 -0.039762 0.019149 -0.012560
16.59823 7.12837 6.35079 -0.046178 -0.005554 0.007254
14.49794 12.08615 15.25008 0.032627 -0.068999 0.031593
13.05536 12.97503 7.00448 -0.029963 0.021436 -0.005724
15.19685 6.26134 14.70553 0.131078 -0.017300 -0.042678
16.61056 13.10580 14.51395 0.035473 -0.004253 -0.009913
14.47530 6.10393 7.04691 0.006339 -0.028099 0.036440
16.61863 6.26674 14.69929 -0.127900 -0.022786 -0.018640
14.46771 12.96601 7.06795 0.026724 0.020309 -0.042739
13.05719 6.10367 7.04923 -0.001301 0.019796 -0.022213
15.20328 13.11919 14.55116 0.003967 0.015614 -0.040745
16.58672 13.86926 7.92861 0.000489 0.023931 -0.028717
14.48995 5.41026 13.80373 -0.098143 0.059923 0.039956
13.07135 14.02824 13.76627 -0.007891 -0.078242 -0.101619
15.18436 5.28947 7.97674 0.044993 -0.013628 0.046383
13.06793 5.41448 13.80328 0.049841 0.013859 0.026147
15.17156 13.88709 7.91650 -0.045757 -0.030355 -0.057263
16.60415 5.29295 7.97867 -0.021837 -0.021035 0.038594
14.50765 13.99225 13.67687 -0.041929 -0.029456 0.032120
13.02232 14.60841 8.87829 -0.042203 -0.014598 0.055567
15.19283 4.80581 12.72249 0.052645 0.034230 0.043434
16.60112 14.64363 12.57016 -0.018581 0.012793 0.035270
14.48133 4.72914 9.08257 -0.034401 -0.005315 0.023171
16.61335 4.80710 12.72119 -0.095469 0.002014 0.019178
14.46372 14.63891 8.90657 0.025710 0.013843 0.002933
13.06118 4.72861 9.08246 0.035186 -0.002249 0.003833
15.18947 14.63277 12.59754 0.031249 -0.013781 0.010602
16.59109 15.06630 10.11819 0.035065 0.010469 -0.037273
14.48558 4.48343 11.52804 -0.096461 -0.010471 -0.003249
13.04415 14.94822 11.41485 -0.045856 0.012182 -0.041808
15.18816 4.45554 10.29067 0.069821 -0.011003 -0.055668
13.06587 4.48549 11.52770 0.000187 -0.003445 -0.021006
15.14455 15.17595 10.09848 0.003410 0.018994 0.023701
16.60870 4.45358 10.29111 -0.099056 0.005434 -0.068452
14.47066 15.08434 11.42038 -0.027892 -0.086377 0.040418
7.53553 17.88513 9.18576 -0.037239 0.054617 0.047868
9.75990 18.32328 9.60645 -0.110797 -0.139339 0.131493
8.41083 17.04137 11.24703 -0.136982 -0.088568 -0.044655
4.19032 15.95201 15.12369 0.089159 -0.009119 -0.006341
8.35426 16.91059 13.57005 0.002657 0.238150 -0.000387
6.23392 18.04889 13.07117 0.079533 -0.036922 -0.058978
3.44414 17.01857 9.77993 0.051791 -0.023558 0.042292
5.20825 18.64837 9.16017 -0.065399 0.111529 0.063782
4.50280 18.90786 11.44195 0.063517 -0.012954 0.141508
5.64294 16.80702 10.93536 0.050933 -0.073120 -0.062445
4.00634 16.92848 13.05755 0.017486 -0.066135 -0.116321
10.71588 16.68135 12.43494 0.025859 0.051480 -0.123028
11.86198 16.96077 10.04957 0.051760 0.102081 -0.104089
2.14659 17.20135 11.68756 0.059738 -0.005704 0.013969
8.16006 16.19235 7.50459 0.023682 -0.000789 -0.038475
5.68321 16.39337 8.20171 0.040834 -0.023332 -0.024585
10.37415 16.69931 7.89761 0.016349 -0.001162 -0.106544
12.71853 16.29854 7.71701 0.115753 -0.017863 -0.072514
6.47896 16.15874 14.95179 0.026602 -0.061632 0.022884
13.36112 16.92958 11.94645 -0.108831 0.013311 -0.093543
9.98407 15.70628 14.90105 0.137197 0.097022 0.080848
12.55185 16.05477 14.19876 -0.119498 0.038417 0.024675
7.97568 14.95247 16.17478 0.212893 0.180474 -0.022421
14.27068 17.16004 9.52947 0.052103 -0.050008 0.080124
-----------------------------------------------------------------------------------
total drift: 0.059278 0.072217 0.077333
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2067.2532263307 eV
energy without entropy= -2067.2983909757 energy(sigma->0) = -2067.26828121
d Force = 0.1165305E-01[ 0.290E-02, 0.204E-01] d Energy = 0.1191515E-01-0.262E-03
d Force =-0.1192194E+02[-0.116E+02,-0.122E+02] d Ewald =-0.1192195E+02 0.758E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 60( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.1360576E-01 (-0.1399184E+01)
number of electron 1023.9999510 magnetization
augmentation part 87.8076118 magnetization
free energy = -0.206726683362E+04 energy without entropy= -0.206732053673E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 60( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.4090386E-01 (-0.2429025E-01)
number of electron 1023.9999510 magnetization
augmentation part 87.8022344 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2013
0.2013
free energy = -0.206730773748E+04 energy without entropy= -0.206735626322E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 60( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.2298114E-01 (-0.9611393E-02)
number of electron 1023.9999510 magnetization
augmentation part 87.8149496 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4111
0.6852 0.1369
free energy = -0.206728475634E+04 energy without entropy= -0.206733878243E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 60( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.2256799E-02 (-0.3094607E-02)
number of electron 1023.9999510 magnetization
augmentation part 87.8129102 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5422
1.3196 0.1859 0.1210
free energy = -0.206728701314E+04 energy without entropy= -0.206733876937E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 60( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.4493470E-02 (-0.2680222E-02)
number of electron 1023.9999510 magnetization
augmentation part 87.8055750 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5624
1.6448 0.3307 0.1617 0.1123
free energy = -0.206728251967E+04 energy without entropy= -0.206733549597E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 60( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.1479055E-02 (-0.1329561E-02)
number of electron 1023.9999510 magnetization
augmentation part 87.8134826 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6852
2.1442 0.8266 0.2012 0.1441 0.1098
free energy = -0.206728104061E+04 energy without entropy= -0.206733345090E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 60( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.9101152E-03 (-0.8112532E-03)
number of electron 1023.9999510 magnetization
augmentation part 87.8149576 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6538
2.3347 0.9458 0.2232 0.1738 0.1091 0.1359
free energy = -0.206728195073E+04 energy without entropy= -0.206733352736E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 60( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.2374508E-02 (-0.3927200E-03)
number of electron 1023.9999510 magnetization
augmentation part 87.8080926 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6025
2.3648 0.9448 0.3033 0.2114 0.1091 0.1523 0.1320
free energy = -0.206727957622E+04 energy without entropy= -0.206733180771E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 60( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.2304847E-03 (-0.7972448E-04)
number of electron 1023.9999510 magnetization
augmentation part 87.8111389 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6292
2.3752 0.9213 0.9213 0.2356 0.1920 0.1089 0.1503 0.1291
free energy = -0.206727934573E+04 energy without entropy= -0.206733155258E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 60( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.4732743E-04 (-0.3818349E-04)
number of electron 1023.9999510 magnetization
augmentation part 87.8100645 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6434
2.3743 1.2039 1.2039 0.2475 0.2114 0.1089 0.1663 0.1469 0.1277
free energy = -0.206727939306E+04 energy without entropy= -0.206733117485E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 60( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) : 0.8104192E-04 (-0.2435554E-04)
number of electron 1023.9999510 magnetization
augmentation part 87.8106321 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6274
2.3781 1.3589 1.1794 0.3717 0.2508 0.1964 0.1089 0.1612 0.1420 0.1269
free energy = -0.206727931202E+04 energy without entropy= -0.206733138269E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 60( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) : 0.2276487E-05 (-0.7176922E-05)
number of electron 1023.9999510 magnetization
augmentation part 87.8106321 magnetization
free energy = -0.206727930974E+04 energy without entropy= -0.206733144300E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
1 -57.8182 2 -57.7913 3 -57.7849 4 -57.8010 5 -57.8071
6 -57.7775 7 -57.8161 8 -57.8246 9 -57.7936 10 -57.8294
11 -57.8210 12 -57.7652 13 -57.8292 14 -57.8007 15 -57.7690
16 -57.8221 17 -57.8016 18 -57.8085 19 -57.8298 20 -57.7765
21 -57.8097 22 -57.8092 23 -57.9003 24 -57.8077 25 -57.8025
26 -57.8068 27 -57.8017 28 -57.7855 29 -57.9150 30 -57.7979
31 -57.8746 32 -57.8195 33 -57.7973 34 -57.8315 35 -57.8193
36 -57.7932 37 -57.9276 38 -57.8069 39 -58.2913 40 -57.8227
41 -57.8131 42 -57.9355 43 -57.8167 44 -58.1696 45 -58.5292
46 -57.8153 47 -58.0587 48 -57.7917 49 -57.8202 50 -58.2597
51 -57.8044 52 -58.1510 53 -57.8231 54 -57.8147 55 -57.8168
56 -57.8003 57 -57.8365 58 -57.7826 59 -57.9272 60 -57.8248
61 -57.8166 62 -57.8481 63 -57.8264 64 -57.8721 65 -57.9135
66 -57.8086 67 -57.8192 68 -57.8153 69 -57.7941 70 -57.8841
71 -57.8217 72 -57.9064 73 -57.8185 74 -57.8130 75 -58.2994
76 -57.8082 77 -57.8162 78 -57.9230 79 -57.7933 80 -58.2640
81 -58.2255 82 -57.8011 83 -58.0790 84 -57.8223 85 -57.7830
86 -58.2261 87 -57.8226 88 -58.2415 89 -58.2676 90 -57.8169
91 -58.4048 92 -57.8233 93 -57.8241 94 -58.3356 95 -57.8150
96 -58.0576 97 -58.2813 98 -57.8189 99 -58.6106 100 -57.7994
101 -57.8179 102 -58.3422 103 -57.8131 104 -58.3564 105 -57.7904
106 -57.8793 107 -57.8668 108 -57.7921 109 -57.8424 110 -57.8306
111 -57.8737 112 -57.8302 113 -57.8412 114 -57.8380 115 -57.8286
116 -57.8940 117 -57.8546 118 -57.8500 119 -57.9461 120 -57.8166
121 -57.8345 122 -57.8720 123 -57.8235 124 -57.9271 125 -57.8716
126 -57.8392 127 -57.9726 128 -57.8127 129 -57.8452 130 -57.8415
131 -57.7967 132 -58.0475 133 -58.2252 134 -57.8178 135 -58.7209
136 -57.8302 137 -57.8028 138 -58.1513 139 -57.8290 140 -58.4264
141 -58.3311 142 -57.8273 143 -58.5273 144 -57.8279 145 -57.8339
146 -58.4000 147 -57.8219 148 -58.5874 149 -58.5305 150 -57.8236
151 -58.4020 152 -57.8063 153 -57.8264 154 -58.5505 155 -57.8146
156 -58.5516 157 -57.7977 158 -57.8270 159 -57.8367 160 -57.7927
161 -57.8071 162 -57.8030 163 -57.7845 164 -57.8226 165 -57.7879
166 -57.8334 167 -57.8229 168 -57.8226 169 -57.8278 170 -57.8390
171 -57.8288 172 -57.8176 173 -57.8440 174 -57.8350 175 -57.8279
176 -57.8073 177 -57.8469 178 -57.8255 179 -57.8083 180 -57.8075
181 -57.8176 182 -57.8504 183 -57.8045 184 -57.8424 185 -57.9179
186 -57.8228 187 -58.2473 188 -57.8263 189 -57.8151 190 -57.8997
191 -57.8239 192 -58.0214 193 -58.3387 194 -57.8212 195 -57.9298
196 -57.8281 197 -57.8236 198 -58.3810 199 -57.8222 200 -58.0931
201 -57.9652 202 -57.8272 203 -58.4428 204 -57.8037 205 -57.8270
206 -58.2021 207 -57.8090 208 -58.3458 209 -70.7753 210 -70.4778
211 -70.7012 212 -70.2840 213 -70.7690 214 -70.3695 215 -70.6983
216 -70.6820 217 -70.3682 218 -71.1219 219 -71.0387 220 -70.4634
221 -70.9359 222 -70.3051 223 -70.5056 224 -70.3339 225 -70.8230
226 -70.2612 227 -70.9369 228 -70.4483 229 -70.5467 230 -70.0661
231 -70.3763 232 -70.0389
E-fermi : -2.2640 XC(G=0): -2.7047 alpha+bet : -2.4308
Fermi energy: -2.2640054645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2209 2.00000
2 -21.9387 2.00000
3 -21.9280 2.00000
4 -21.8420 2.00000
5 -21.7117 2.00000
6 -21.6342 2.00000
7 -21.6027 2.00000
8 -21.5544 2.00000
9 -21.5400 2.00000
10 -21.5261 2.00000
11 -21.5104 2.00000
12 -21.2563 2.00000
13 -21.2518 2.00000
14 -21.2387 2.00000
15 -21.2229 2.00000
16 -21.0822 2.00000
17 -21.0765 2.00000
18 -20.7394 2.00000
19 -20.7374 2.00000
20 -20.7172 2.00000
21 -20.6973 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 515.47584 515.47584 515.47584
Ewald 291327.22464-86866.94598 57129.77345 -901.80940 1669.39931 -592.94829
Hartree290478.11212-69138.54810 76832.08759 -757.05579 1534.90294 -555.34650
E(xc) -4000.31594 -4045.65829 -4058.68706 -0.47408 1.91189 -0.95839
Local ************143437.55033************ 1646.28254 -3183.61196 1152.73785
n-local -524.45256 -581.80206 -518.52141 -8.37085 -17.70693 -0.22258
augment 1000.97801 1037.55940 1021.46459 8.06469 3.51903 2.49692
Kinetic 14850.40600 15620.41855 15736.83864 18.16080 -9.28920 -3.85749
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 62.9450627 -21.9503123 -26.6579293 4.7979244 -0.8749146 1.9015166
in kB 8.9883380 -3.1344289 -3.8066604 0.6851271 -0.1249348 0.2715300
external PRESSURE = 0.6824162 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 11220.00
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.140E+00 -.126E+03 -.103E+02 0.307E-11 0.909E-12 0.165E-11 0.310E+00 0.126E+03 0.102E+02 -.392E+00 -.248E+00 0.210E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.83953 9.52034 5.75695 -0.038177 0.009426 0.021278
1.74012 9.72775 15.85895 0.034952 -0.016185 -0.026333
0.32353 9.71604 15.86179 -0.022169 0.023271 -0.023356
2.41756 9.51903 5.77258 0.016172 0.011636 -0.005573
0.28773 10.74506 5.97353 -0.002494 0.006014 0.004100
2.44924 8.50222 15.74057 0.016354 -0.011393 -0.003059
3.86066 10.98148 15.70341 0.002334 -0.002204 0.005251
1.71802 8.28927 5.91828 0.002794 0.022473 0.005995
3.86821 8.52005 15.72330 -0.003565 0.007263 0.015421
1.70384 10.74146 5.94297 -0.009962 0.014188 -0.012621
0.29962 8.28974 5.92530 -0.011352 0.008164 0.011376
2.44130 10.95611 15.68760 -0.010096 0.036098 -0.005576
3.81850 11.90600 6.32132 0.021476 0.014340 -0.006393
1.74547 7.32670 15.34955 -0.008807 -0.029071 -0.000302
0.31442 12.07779 15.20106 0.010119 0.017439 0.043336
2.43036 7.13247 6.34934 0.007857 0.013632 -0.005466
0.32535 7.31382 15.36236 -0.011232 -0.000934 -0.009777
2.40143 11.90647 6.35520 -0.025171 0.001325 0.009824
3.85033 7.13806 6.35186 -0.013169 -0.011759 -0.011286
1.72954 12.09597 15.22767 0.011202 0.026877 -0.012629
0.28246 12.95594 7.07546 -0.000815 -0.001144 0.003403
2.44929 6.28560 14.68205 -0.017342 0.002151 -0.010979
3.83553 13.22535 14.69298 0.012502 -0.016642 -0.036800
1.72724 6.11345 7.05087 -0.015540 -0.032350 0.014811
3.86743 6.29815 14.67247 -0.009289 -0.019438 -0.017693
1.69811 12.94471 7.03911 -0.029723 -0.026803 0.026594
0.30823 6.10903 7.04881 -0.016801 -0.036289 0.020697
2.42784 13.15304 14.58641 0.024724 -0.005796 -0.048509
3.81201 13.80863 7.86234 0.031257 0.005223 0.034631
1.74065 5.42302 13.79418 -0.002431 0.018065 0.002375
0.30709 13.96570 13.61159 0.056283 0.038589 0.026381
2.43521 5.29884 7.98210 -0.033660 -0.011915 0.007745
0.32095 5.41707 13.79839 0.003219 0.000775 0.017268
2.40445 13.82000 7.89919 0.019739 -0.004380 0.028811
3.85292 5.30214 7.98226 0.009073 -0.026320 0.031183
1.72092 13.97905 13.64349 0.046360 0.057463 0.022245
0.29059 14.58223 8.95542 0.003645 -0.009253 -0.030196
2.44374 4.81312 12.71705 -0.031880 -0.000472 0.024678
3.85757 14.76120 12.67567 0.002724 -0.010710 -0.067036
1.73048 4.73186 9.08360 0.012157 0.002048 -0.003884
3.86237 4.81583 12.71556 0.004624 0.000940 0.022803
1.70595 14.51697 8.94398 -0.014981 -0.032978 0.047608
0.31155 4.73056 9.08396 -0.007997 0.013586 -0.040601
2.42288 14.64091 12.60903 -0.026771 0.118278 -0.006144
3.84859 14.87285 10.12401 -0.010702 0.082051 -0.032362
1.73415 4.47976 11.52639 0.036581 -0.000662 0.003057
0.28878 15.06852 11.37645 0.041245 -0.053588 -0.003141
2.43799 4.45146 10.28872 0.009970 0.008864 -0.029293
0.31664 4.47897 11.52714 -0.049087 0.013086 0.016832
2.42526 14.93361 10.10669 -0.022682 -0.029602 0.021653
3.85639 4.45180 10.28744 0.002060 0.005274 0.000434
1.72991 15.07863 11.39890 0.004648 0.031719 -0.009194
8.09934 9.53222 5.77664 -0.021451 -0.018006 -0.012261
5.99124 9.76292 15.85071 -0.013375 -0.028329 -0.030627
4.57034 9.75454 15.84780 -0.009842 0.018981 0.001604
6.67714 9.52774 5.75930 -0.032163 -0.013025 -0.005485
4.53861 10.75063 5.88878 -0.027480 -0.021381 0.002014
6.69385 8.52500 15.72537 0.009678 0.028054 -0.042489
8.11823 10.97873 15.72637 -0.020008 -0.018549 0.038515
5.97429 8.29988 5.91644 -0.008644 -0.007635 0.002800
8.11139 8.51082 15.73849 -0.024593 -0.009532 -0.027732
5.96201 10.75552 5.87813 -0.024155 0.025417 0.001499
4.55367 8.29529 5.91048 -0.025424 0.005143 -0.004723
6.69031 10.99642 15.73168 -0.009212 -0.021648 0.054358
8.08940 11.94455 6.27503 -0.001733 0.019357 0.031316
5.99025 7.35817 15.31856 -0.006711 -0.025977 0.018486
4.55467 12.17504 15.33958 -0.038860 -0.044402 -0.073251
6.68146 7.14208 6.36000 0.014990 0.034866 -0.018630
4.57258 7.35250 15.31862 -0.012834 -0.012795 0.040386
6.66089 11.93280 6.26576 -0.019979 0.031183 0.029463
8.10066 7.14199 6.36420 -0.025659 0.030741 -0.011195
5.98392 12.19484 15.38981 -0.036824 -0.051906 -0.029612
4.51570 12.94837 6.97554 0.039435 0.016529 0.010873
6.69478 6.30563 14.66870 0.006481 -0.056893 -0.026122
8.13126 13.30545 14.81973 -0.025342 0.044774 0.016662
5.97642 6.12248 7.05845 -0.013889 0.007794 -0.018925
8.11153 6.29585 14.67673 -0.012913 -0.017271 0.004969
5.93906 12.96942 6.92280 0.011324 0.031340 0.038235
4.55752 6.12098 7.05552 0.014316 -0.006106 -0.008116
6.69164 13.30365 14.83799 -0.049483 -0.067677 -0.066826
8.06897 13.93319 7.72951 0.030780 -0.010405 0.035282
5.98882 5.43886 13.78415 -0.043544 0.011657 -0.005857
4.52925 14.25800 13.92330 0.021371 0.015283 -0.037896
6.68339 5.30234 7.98464 -0.001404 -0.025230 0.015361
4.57090 5.43460 13.78547 0.011002 0.009462 -0.016338
6.64375 13.85638 7.77322 0.041978 0.059449 0.006726
8.10106 5.29866 7.98452 0.035325 -0.008145 -0.001433
6.01338 14.24183 13.92020 0.004893 -0.005103 0.000335
4.53258 14.50392 8.88928 0.017435 0.034485 -0.019100
6.69254 4.81867 12.71454 0.000907 0.004000 0.013121
8.09409 14.64994 12.66116 0.011349 -0.226044 -0.030354
5.97904 4.73315 9.08325 -0.009439 -0.009748 0.029503
8.11135 4.81896 12.71633 -0.019593 0.001755 0.004863
5.96432 14.41960 8.92262 0.012195 0.031840 0.018305
4.55979 4.73354 9.08243 0.028023 -0.006661 0.017707
6.69446 14.45098 12.65055 0.031967 0.028889 0.059674
8.07465 14.66603 10.12938 0.005310 0.071998 0.036662
5.98329 4.48162 11.52485 0.022297 -0.006144 -0.009221
4.58186 14.84895 11.40224 0.030557 0.065675 -0.028602
6.68712 4.45135 10.28785 0.033946 0.006756 -0.027978
4.56561 4.48116 11.52450 -0.005135 -0.010058 -0.022300
6.67912 14.56087 10.16343 -0.004999 -0.023598 0.023436
8.10657 4.45223 10.28848 -0.023228 -0.000874 0.002935
5.99157 14.62545 11.42272 0.020059 -0.027210 0.040144
12.34777 9.52475 5.81220 -0.001261 -0.012046 -0.007110
10.23789 9.71045 15.88578 0.016517 0.005617 -0.003120
8.81950 9.73718 15.86817 0.005837 -0.002912 0.017885
10.92973 9.52998 5.80618 0.000708 -0.019063 -0.031568
8.80337 10.76264 5.90590 -0.024280 0.025810 0.003442
10.94541 8.47567 15.77766 -0.018437 0.005742 -0.003241
12.37389 10.91801 15.70723 -0.025171 0.021301 0.081190
10.22487 8.30180 5.94270 -0.008801 -0.000658 -0.014190
12.36607 8.46763 15.78231 -0.033064 0.019283 -0.009905
10.22368 10.76139 5.93398 -0.003098 0.003574 -0.006022
8.80628 8.30423 5.93724 -0.041148 -0.009795 -0.004833
10.95410 10.92383 15.71598 0.000695 0.028292 0.041000
12.34926 11.92179 6.36647 0.000390 0.008573 -0.013574
10.23675 7.31549 15.36415 -0.018569 0.005646 0.008908
8.83596 12.14058 15.36182 -0.020311 0.002200 0.028913
10.93026 7.13409 6.36052 -0.004277 0.020911 0.011803
8.81671 7.33547 15.34668 -0.003701 -0.019035 -0.009126
10.92769 11.93256 6.34092 -0.065715 0.007847 0.010794
12.34840 7.12831 6.35673 -0.016469 0.033470 0.009233
10.24756 12.08661 15.30728 0.000161 0.036652 0.043538
8.79068 13.01318 6.89232 0.022117 -0.001394 0.040917
10.94341 6.26907 14.70185 -0.015449 -0.017517 -0.026429
12.36589 13.10578 14.63725 0.011655 -0.032234 -0.014639
10.22519 6.11096 7.05470 -0.010781 0.026490 0.000236
12.36230 6.26134 14.70773 0.019379 -0.010149 -0.014439
10.21012 13.00727 6.94140 0.008283 0.015771 0.039459
8.80636 6.11648 7.05793 0.017313 0.022275 -0.011262
10.96882 13.10492 14.63317 -0.015093 0.034692 0.029955
12.32772 13.91828 7.79718 0.013218 0.035339 0.001744
10.23696 5.42417 13.79662 -0.045396 -0.000623 -0.009843
8.83335 14.10883 13.80828 -0.040461 -0.106611 -0.081394
10.93428 5.29182 7.98060 -0.017921 -0.013003 0.007464
8.81758 5.43201 13.79060 0.014989 -0.007291 0.002801
10.90424 13.92991 7.77742 0.008494 -0.006598 0.009287
12.35260 5.28924 7.97951 0.020544 -0.013426 0.003232
10.25165 14.00575 13.74888 -0.047440 0.059859 0.043498
8.73492 14.62490 8.83956 0.041728 -0.053224 -0.010969
10.94152 4.81541 12.71958 -0.008025 -0.001561 0.013447
12.36124 14.58047 12.64818 -0.033351 0.083031 -0.010203
10.22992 4.72999 9.08349 -0.009687 -0.012292 0.010569
12.36103 4.81368 12.72225 0.005205 -0.012741 -0.013418
10.20569 14.73126 8.79634 0.031747 0.050164 -0.037318
8.81049 4.73064 9.08332 0.004209 -0.011412 0.012214
10.92336 14.57708 12.58691 -0.046701 -0.073723 -0.046624
12.32257 14.89677 10.13024 0.004184 0.013075 0.017867
10.23337 4.48507 11.52613 0.027412 -0.003079 0.006218
8.76916 14.88907 11.36752 -0.013491 -0.100078 0.053285
10.93825 4.45475 10.28901 0.021896 -0.001103 0.007098
8.81507 4.48314 11.52553 0.025916 -0.003232 -0.020761
10.90094 14.93504 10.08639 0.039838 -0.012437 -0.032314
12.35796 4.45538 10.28958 -0.015671 0.003782 0.029374
10.21721 14.91175 11.36845 0.009292 -0.025063 -0.007916
16.58887 9.51876 5.80769 -0.040104 0.008722 0.005753
14.49306 9.70597 15.87701 0.016590 0.004317 -0.011466
13.07807 9.69677 15.88555 -0.047937 0.007686 0.013678
15.17310 9.52099 5.81484 -0.000003 -0.007590 0.021294
13.05283 10.74897 5.97199 -0.023774 -0.041188 -0.033881
15.20056 8.47742 15.76726 -0.015757 -0.065036 0.005753
16.61552 10.93245 15.66495 0.014217 0.017743 0.008808
14.46985 8.29125 5.93893 0.006104 0.024540 -0.018944
16.61957 8.48078 15.76219 0.013942 -0.016959 -0.014362
14.46797 10.74734 5.98712 -0.001821 -0.003586 0.017212
13.05266 8.29346 5.94001 -0.035630 0.000176 0.017353
15.19603 10.93365 15.68043 0.048585 -0.036790 -0.001076
16.58383 11.90154 6.42316 0.001337 0.020489 0.011485
14.49244 7.30462 15.37506 0.011768 -0.039618 -0.015464
13.08071 12.07359 15.27863 0.024582 -0.026045 0.065696
15.17938 7.12748 6.35356 -0.018520 -0.023573 -0.004386
13.07224 7.29914 15.38036 -0.035541 0.002200 -0.013735
15.16965 11.90408 6.43046 -0.023129 0.007797 -0.024720
16.59711 7.12763 6.35100 0.017369 -0.013786 0.014529
14.49800 12.08620 15.25127 0.001565 -0.042365 0.015610
13.05374 12.97606 7.00208 -0.030927 0.015750 -0.015994
15.19781 6.26143 14.70594 0.000464 -0.017151 -0.037898
16.61021 13.10562 14.51258 0.025652 -0.001252 0.010798
14.47574 6.10310 7.04694 -0.009077 -0.021843 0.033385
16.61670 6.26659 14.70006 0.012345 -0.007715 -0.006815
14.46658 12.96702 7.06683 -0.013725 0.011444 -0.041246
13.05701 6.10331 7.04818 0.002385 0.005588 0.004240
15.20315 13.12032 14.55185 -0.004981 -0.023896 -0.014045
16.58502 13.87011 7.92912 -0.010918 -0.006612 -0.064172
14.48911 5.41016 13.80538 -0.017934 0.035235 0.004035
13.07214 14.02271 13.76467 -0.027520 -0.046619 -0.052690
15.18502 5.28887 7.97728 -0.007732 -0.008434 0.039523
13.06829 5.41352 13.80444 0.013119 -0.011302 -0.007681
15.16944 13.88763 7.91533 0.008982 0.000003 -0.035039
16.60378 5.29228 7.97937 0.029075 -0.016024 0.028060
14.50745 13.99293 13.67868 -0.017373 -0.028973 -0.004788
13.02052 14.60697 8.87846 -0.021624 -0.014566 0.045799
15.19323 4.80483 12.72399 -0.031059 0.035231 0.020144
16.60008 14.64678 12.57113 0.021230 0.001768 0.022419
14.48094 4.72923 9.08309 0.021369 -0.005771 0.009196
16.61252 4.80652 12.72256 0.007614 0.012363 0.006617
14.46285 14.64062 8.90562 -0.027444 0.009080 0.003584
13.06185 4.72867 9.08237 -0.003677 -0.013513 0.028348
15.18939 14.63522 12.59899 -0.004527 -0.032998 0.011952
16.58942 15.06774 10.11727 0.048746 0.015919 0.019985
14.48447 4.48212 11.52840 0.017130 0.003035 0.001722
13.04353 14.94706 11.41552 -0.006536 -0.010134 -0.003563
15.18919 4.45532 10.29032 -0.039156 -0.012368 -0.009046
13.06602 4.48442 11.52782 -0.025341 0.000934 -0.012387
15.14299 15.17639 10.09869 0.008176 -0.006261 0.027908
16.60786 4.45356 10.29043 0.004416 0.000453 -0.008181
14.47017 15.08254 11.42083 -0.036394 -0.062326 0.037481
7.53904 17.87998 9.19531 -0.070464 0.076285 -0.023778
9.76173 18.32069 9.61504 -0.102972 -0.140166 0.114911
8.41910 17.01658 11.24153 -0.176178 -0.038898 0.041615
4.19507 15.95773 15.11808 0.102623 -0.002953 0.017135
8.36702 16.92415 13.57144 0.017505 0.252458 -0.019805
6.24065 18.04177 13.07078 0.090196 -0.008972 -0.049975
3.44978 17.01792 9.77739 0.027424 0.008242 0.048579
5.21588 18.65225 9.16472 -0.091454 0.109826 0.071123
4.50926 18.91173 11.44805 0.079569 -0.024408 0.140071
5.64423 16.80480 10.93837 0.064661 -0.034015 -0.080295
4.00671 16.93274 13.05574 0.029387 -0.085928 -0.096106
10.72471 16.67800 12.43792 -0.028909 0.072664 -0.135700
11.86437 16.95915 10.04993 0.051318 0.048788 -0.136431
2.15196 17.20740 11.67959 0.049561 -0.017224 -0.007744
8.16054 16.19176 7.50635 0.014279 0.019144 -0.032630
5.67938 16.40293 8.20248 0.071995 -0.037856 -0.042237
10.37342 16.70243 7.89754 0.000844 -0.009213 -0.096724
12.71061 16.29312 7.71069 0.127401 -0.031361 -0.043876
6.48875 16.15705 14.94812 0.015097 -0.067102 0.005998
13.36027 16.93096 11.94465 -0.072723 -0.018608 -0.092544
10.00134 15.71386 14.90272 0.125065 0.108135 0.052021
12.55750 16.05341 14.19577 -0.096732 0.034215 0.052426
7.99240 14.96826 16.17015 0.253117 0.172780 -0.057338
14.27054 17.15214 9.52235 0.066936 -0.024552 0.073609
-----------------------------------------------------------------------------------
total drift: 0.058450 0.075262 0.074942
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2067.2793097433 eV
energy without entropy= -2067.3314430040 energy(sigma->0) = -2067.29668750
d Force = 0.2586493E-01[ 0.183E-01, 0.334E-01] d Energy = 0.2608341E-01-0.218E-03
d Force =-0.7616146E+01[-0.733E+01,-0.791E+01] d Ewald =-0.7616263E+01 0.118E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.026083 1 .order -0.025865 -0.033419 -0.018311
(g-gl).g = 0.698E-01 g.g = 0.766E-01 gl.gl = 0.818E-01
g(Force) = 0.766E-01 g(Stress)= 0.000E+00 ortho = 0.734E-02
gamma = 0.85273
trial = 0.40326
opt step = 0.81879 (harmonic = 0.89199) maximal distance =0.03507023
next E = -2067.288983 (d E = -0.03576)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 61( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.2523601E-02 (-0.1485311E+01)
number of electron 1023.9999492 magnetization
augmentation part 87.8023838 magnetization
free energy = -0.206727678842E+04 energy without entropy= -0.206733778642E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 61( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.4234805E-01 (-0.2534226E-01)
number of electron 1023.9999492 magnetization
augmentation part 87.7997404 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2045
0.2045
free energy = -0.206731913647E+04 energy without entropy= -0.206737482255E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 61( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.2364138E-01 (-0.9883613E-02)
number of electron 1023.9999491 magnetization
augmentation part 87.8127862 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4276
0.7149 0.1403
free energy = -0.206729549509E+04 energy without entropy= -0.206735695296E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 61( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.2785642E-02 (-0.3515426E-02)
number of electron 1023.9999492 magnetization
augmentation part 87.8072464 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5503
1.3383 0.1885 0.1240
free energy = -0.206729828073E+04 energy without entropy= -0.206735664941E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 61( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.4996225E-02 (-0.3091710E-02)
number of electron 1023.9999492 magnetization
augmentation part 87.8002922 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5706
1.6619 0.3419 0.1639 0.1146
free energy = -0.206729328450E+04 energy without entropy= -0.206735359060E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 61( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.1220283E-02 (-0.1500862E-02)
number of electron 1023.9999492 magnetization
augmentation part 87.8091480 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6888
2.1577 0.8287 0.2007 0.1452 0.1115
free energy = -0.206729206422E+04 energy without entropy= -0.206735186623E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 61( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.6930527E-03 (-0.8920612E-03)
number of electron 1023.9999492 magnetization
augmentation part 87.8128091 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6558
2.3433 0.9442 0.2244 0.1756 0.1366 0.1105
free energy = -0.206729275727E+04 energy without entropy= -0.206735161811E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 61( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.2430491E-02 (-0.3966631E-03)
number of electron 1023.9999492 magnetization
augmentation part 87.8057037 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6039
2.3716 0.9430 0.3046 0.2113 0.1105 0.1537 0.1327
free energy = -0.206729032678E+04 energy without entropy= -0.206734989858E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 61( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) : 0.2405265E-03 (-0.8137285E-04)
number of electron 1023.9999492 magnetization
augmentation part 87.8076354 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6344
2.3767 0.9379 0.9379 0.2381 0.1929 0.1519 0.1103 0.1299
free energy = -0.206729008626E+04 energy without entropy= -0.206734954037E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 61( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.5050925E-04 (-0.3970386E-04)
number of electron 1023.9999492 magnetization
augmentation part 87.8048005 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6462
2.3699 1.2146 1.2146 0.2494 0.2118 0.1102 0.1682 0.1485 0.1286
free energy = -0.206729013677E+04 energy without entropy= -0.206734920621E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 61( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) : 0.8450518E-04 (-0.2541372E-04)
number of electron 1023.9999492 magnetization
augmentation part 87.8054320 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6315
2.3759 1.4018 1.1622 0.3809 0.2530 0.1967 0.1102 0.1629 0.1432 0.1280
free energy = -0.206729005226E+04 energy without entropy= -0.206734942142E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 61( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.1065506E-05 (-0.8069699E-05)
number of electron 1023.9999492 magnetization
augmentation part 87.8054320 magnetization
free energy = -0.206729005120E+04 energy without entropy= -0.206734946562E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
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E-fermi : -2.2641 XC(G=0): -2.7044 alpha+bet : -2.4308
Fermi energy: -2.2641434409
k-point 1 : 0.0000 0.0000 0.0000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 515.47584 515.47584 515.47584
Ewald 291336.57972-86847.23726 57107.95170 -913.75686 1669.58103 -586.86328
Hartree290483.15364-69119.14305 76813.51303 -765.43885 1541.02615 -550.35991
E(xc) -4000.38071 -4045.67097 -4058.71912 -0.46980 1.92302 -0.99504
Local ************143398.34761************ 1666.30473 -3190.66251 1141.32379
n-local -523.54546 -581.50901 -518.30543 -8.74398 -17.51324 -0.04358
augment 1000.82856 1037.53943 1021.48320 8.21302 3.44501 2.53828
Kinetic 14850.24139 15620.37273 15736.70636 18.82874 -9.26902 -3.65853
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 63.3774147 -21.8246882 -26.9667913 4.9369996 -1.4695562 1.9417349
in kB 9.0500764 -3.1164902 -3.8507649 0.7049865 -0.2098476 0.2772730
external PRESSURE = 0.6942738 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 11220.00
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.382E+01 0.469E+03 -.504E+02 0.388E+01 -.469E+03 0.505E+02 0.770E-01 0.222E+00 -.920E-02 0.884E-03 -.410E-03 0.847E-03
-.105E+03 -.124E+03 -.337E+02 0.105E+03 0.121E+03 0.333E+02 -.120E+00 0.317E+01 0.395E+00 0.131E-01 -.480E-03 0.169E-01
0.118E+01 0.470E+03 0.387E+02 -.122E+01 -.470E+03 -.387E+02 -.111E+00 0.205E+00 0.311E-01 0.485E-03 -.142E-03 0.148E-02
0.432E-01 0.469E+03 -.498E+02 -.486E-01 -.469E+03 0.498E+02 -.474E-01 0.221E+00 -.170E-01 0.115E-02 -.521E-03 0.554E-03
-.110E+03 -.305E+03 0.881E+02 0.111E+03 0.305E+03 -.877E+02 -.785E+00 -.105E+00 -.294E+00 0.163E-01 -.521E-02 0.112E-01
-.167E+01 0.470E+03 0.383E+02 0.169E+01 -.470E+03 -.383E+02 0.927E-01 0.228E+00 0.387E-01 -.120E-03 0.330E-04 0.162E-02
-.144E+03 -.247E+03 -.587E+02 0.146E+03 0.246E+03 0.582E+02 -.179E+01 0.162E+01 0.481E+00 0.959E-02 0.203E-02 0.127E-01
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0.360E+03 -.842E+03 -.107E+04 -.354E+03 0.842E+03 0.106E+04 -.534E+01 0.133E+00 0.711E+01 -.421E-01 0.740E-02 -.264E-01
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0.434E+03 -.109E+04 0.547E+03 -.430E+03 0.109E+04 -.543E+03 -.352E+01 -.113E+01 -.422E+01 -.341E-01 0.183E-01 0.363E-01
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0.335E+03 -.110E+04 -.585E+03 -.334E+03 0.110E+04 0.584E+03 -.693E+00 -.119E+01 0.463E+00 -.695E-01 0.572E-02 -.510E-01
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0.513E+03 -.124E+04 -.190E+03 -.506E+03 0.123E+04 0.188E+03 -.745E+01 0.171E+01 0.162E+01 0.187E-01 -.225E-02 -.272E-01
0.502E+02 -.865E+03 0.106E+04 -.489E+02 0.866E+03 -.105E+04 -.126E+01 -.762E+00 -.623E+01 -.618E-01 -.179E-01 -.197E-01
0.221E+03 -.885E+03 0.942E+03 -.219E+03 0.888E+03 -.938E+03 -.182E+01 -.298E+01 -.472E+01 -.670E-01 0.270E-01 0.309E-01
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0.889E+02 -.941E+03 -.958E+03 -.888E+02 0.940E+03 0.957E+03 -.722E-01 0.400E+00 0.804E+00 -.440E-01 -.527E-02 0.817E-02
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-.325E+03 -.104E+04 -.927E+03 0.320E+03 0.103E+04 0.921E+03 0.429E+01 0.195E+01 0.676E+01 0.603E-02 -.448E-02 0.784E-02
-.447E+02 -.584E+03 -.124E+04 0.456E+02 0.586E+03 0.123E+04 -.670E+00 -.232E+01 0.685E+01 0.201E-01 -.170E-01 0.119E-01
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-----------------------------------------------------------------------------------------------
0.290E+00 -.125E+03 -.969E+01 -.256E-11 0.114E-10 0.159E-11 0.227E+00 0.126E+03 0.954E+01 -.459E+00 -.175E+00 0.231E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.83891 9.51884 5.75844 -0.081113 0.078091 0.022453
1.73785 9.72831 15.85814 0.127146 -0.085862 -0.013488
0.32293 9.71634 15.86161 -0.094014 0.035292 -0.027521
2.41578 9.51879 5.77498 0.086801 -0.015130 -0.013399
0.28676 10.74447 5.97622 0.023826 0.001805 -0.002163
2.44881 8.50199 15.74196 -0.023596 0.019488 -0.011921
3.85895 10.98155 15.70362 0.025665 -0.037038 -0.003696
1.71765 8.28883 5.91977 -0.018449 0.002216 0.010889
3.86837 8.52115 15.72377 -0.050233 -0.052402 0.003684
1.70305 10.74076 5.94523 -0.033156 0.032856 -0.013308
0.29952 8.28864 5.92654 -0.018614 0.025688 0.006627
2.44011 10.95527 15.68652 -0.034705 0.079479 -0.007763
3.81649 11.90580 6.32163 0.056170 0.036032 0.008457
1.74441 7.32624 15.35105 0.036371 -0.025884 -0.012362
0.31349 12.07769 15.19914 -0.006775 -0.002512 0.058344
2.43001 7.13173 6.35043 0.025218 0.041174 -0.020844
0.32467 7.31324 15.36319 -0.069658 0.050697 0.012983
2.40065 11.90616 6.35557 -0.074666 0.037357 0.039055
3.85006 7.13882 6.35232 -0.016347 -0.098995 0.028108
1.72804 12.09541 15.22603 0.052085 0.017034 -0.012530
0.28065 12.95576 7.07561 0.032834 0.039390 0.046175
2.44937 6.28579 14.68178 -0.078573 0.017048 0.010162
3.83461 13.22280 14.68897 0.001580 -0.006200 -0.007726
1.72723 6.11283 7.05118 -0.023636 -0.062037 0.043405
3.86640 6.29853 14.67151 0.045534 -0.000871 -0.000552
1.69679 12.94555 7.03987 -0.023445 -0.057670 0.010757
0.30793 6.10812 7.04910 -0.026099 -0.029019 0.017750
2.42685 13.15200 14.58484 0.015526 -0.000851 -0.063416
3.81074 13.81036 7.86242 0.042851 -0.001181 0.028094
1.73953 5.42354 13.79452 0.101592 0.022323 0.010370
0.30636 13.96607 13.61178 0.045840 0.081421 -0.014018
2.43511 5.29739 7.98326 -0.029065 0.038124 -0.069019
0.32193 5.41784 13.80054 -0.125479 -0.053167 -0.061230
2.40318 13.82104 7.90008 -0.000937 -0.006347 0.027154
3.85323 5.30173 7.98202 -0.021535 -0.051815 0.067349
1.71967 13.97983 13.64312 0.076466 0.046171 0.021288
0.28868 14.58297 8.95608 0.003424 -0.014325 -0.062602
2.44484 4.81367 12.71813 -0.123937 -0.018892 -0.028858
3.85595 14.76330 12.67532 0.023815 -0.024635 -0.056604
1.72967 4.73142 9.08335 0.085670 -0.019791 0.053608
3.86258 4.81560 12.71485 0.008185 0.021886 0.069906
1.70363 14.51794 8.94488 0.020159 -0.038636 0.049074
0.31249 4.73023 9.08455 -0.096048 0.019694 -0.068153
2.42195 14.64149 12.60864 -0.040224 0.118948 0.012465
3.84697 14.87377 10.12380 0.022700 0.083543 -0.029991
1.73372 4.47999 11.52675 0.116128 0.003513 0.006978
0.28766 15.07095 11.37578 0.032809 -0.061288 0.027485
2.43836 4.45132 10.28867 -0.016121 0.010103 -0.021575
0.31753 4.47864 11.52714 -0.154456 0.026598 0.045132
2.42357 14.93386 10.10776 -0.014133 -0.031189 -0.005917
3.85711 4.45150 10.28676 -0.040150 -0.001265 0.050882
1.72919 15.08062 11.39960 -0.030469 0.038402 -0.018176
8.09826 9.53295 5.77449 -0.015585 -0.036484 -0.004457
5.99105 9.76254 15.84845 -0.056696 -0.031963 -0.012078
4.56985 9.75427 15.84685 -0.006775 0.066221 0.013728
6.67575 9.52753 5.75843 -0.023011 -0.006571 -0.004764
4.53666 10.75057 5.89011 -0.012243 -0.073453 -0.016541
6.69244 8.52443 15.72503 0.113972 0.068972 -0.037648
8.11799 10.97812 15.72394 -0.062290 0.029137 0.045989
5.97339 8.29968 5.91672 0.017336 -0.017947 0.001090
8.11174 8.51050 15.73758 -0.119768 -0.002399 -0.027009
5.96008 10.75497 5.87742 -0.023165 0.061216 0.016249
4.55335 8.29455 5.91111 -0.032759 0.032455 -0.010686
6.68881 10.99542 15.73010 0.067090 0.011513 0.050662
8.08707 11.94564 6.27336 0.018905 0.027804 0.037805
5.99067 7.35878 15.31863 -0.097874 -0.075435 -0.003104
4.55248 12.17397 15.33808 -0.017253 -0.017395 -0.094569
6.68120 7.14200 6.36018 0.037990 0.049769 -0.025471
4.57175 7.35301 15.31868 0.024109 -0.025204 0.031216
6.65847 11.93322 6.26490 0.002683 0.030535 0.042074
8.10090 7.14229 6.36414 -0.059807 0.039919 -0.015466
5.98282 12.19483 15.38804 -0.064408 -0.121960 -0.027678
4.51345 12.94890 6.97569 0.071458 0.028488 0.025715
6.69436 6.30649 14.66801 0.065334 -0.086385 -0.037820
8.12868 13.30812 14.82269 -0.002618 -0.005504 0.038448
5.97753 6.12243 7.05865 -0.086756 -0.009493 -0.004726
8.11253 6.29566 14.67619 -0.131596 -0.007534 0.018255
5.93773 12.97007 6.92372 -0.011417 0.032655 0.039669
4.55732 6.12054 7.05636 0.049212 0.038227 -0.049302
6.68896 13.29837 14.83196 -0.048749 -0.052229 -0.051494
8.06792 13.93440 7.72938 0.022808 -0.008530 0.062934
5.98958 5.43883 13.78318 -0.111278 0.042606 0.029642
4.52792 14.25862 13.92272 0.032992 -0.004130 -0.038712
6.68340 5.30158 7.98484 0.046094 -0.017017 0.005654
4.57050 5.43503 13.78494 0.050585 0.004221 -0.024628
6.64256 13.85795 7.77385 0.056808 0.045094 -0.033696
8.10171 5.29819 7.98435 -0.010160 -0.001725 -0.017426
6.01214 14.23856 13.91995 0.014784 0.028341 -0.058166
4.53230 14.50828 8.88772 -0.035739 0.039553 -0.014424
6.69216 4.81851 12.71424 0.107541 -0.002273 0.004565
8.09491 14.64311 12.66252 -0.012599 -0.252767 -0.071732
5.98016 4.73234 9.08329 -0.095194 -0.015161 0.043425
8.11317 4.81856 12.71590 -0.149546 0.010696 0.038911
5.96400 14.42815 8.91996 -0.003296 0.004018 0.046617
4.55936 4.73270 9.08250 0.111801 0.004343 -0.016902
6.69555 14.44892 12.64943 0.010214 0.022699 0.134009
8.07425 14.67220 10.13031 -0.010066 0.067052 0.040600
5.98453 4.48142 11.52440 -0.077557 -0.008075 0.038062
4.58106 14.85026 11.40250 0.029695 0.049156 -0.034102
6.68650 4.45064 10.28870 0.146295 0.008257 -0.101038
4.56554 4.48108 11.52468 0.043834 -0.020011 -0.070180
6.67701 14.56696 10.16264 0.039581 -0.005986 0.041760
8.10785 4.45123 10.28781 -0.105877 0.001741 0.030585
5.99135 14.62557 11.42315 -0.012360 -0.028851 0.000107
12.34674 9.52442 5.81277 0.055997 0.048444 -0.015767
10.23732 9.71040 15.88426 -0.004595 0.045035 -0.007973
8.81890 9.73658 15.86555 0.034129 0.019095 0.026894
10.92939 9.53097 5.80485 -0.037568 -0.047782 -0.027684
8.80194 10.76407 5.90226 -0.039733 0.012377 0.011469
10.94392 8.47624 15.77615 0.032193 -0.039372 -0.014689
12.37292 10.91788 15.70740 -0.017542 0.055665 0.086462
10.22467 8.30236 5.94287 -0.020703 0.022279 -0.025996
12.36471 8.46782 15.78072 0.015017 0.026373 -0.014026
10.22202 10.76211 5.92975 0.044467 0.080693 0.030453
8.80603 8.30466 5.93679 -0.048389 0.009145 -0.010155
10.95351 10.92478 15.71630 -0.011429 -0.017977 0.057663
12.34761 11.92260 6.36291 0.030974 0.059702 0.022672
10.23700 7.31489 15.36295 -0.095201 0.025715 0.021095
8.83539 12.14263 15.36391 -0.029434 -0.042808 0.050979
10.93000 7.13494 6.36055 -0.000720 0.000573 0.019916
8.81504 7.33541 15.34646 0.135762 -0.040455 -0.016745
10.92655 11.93556 6.33793 -0.129092 -0.070418 -0.017494
12.34787 7.12890 6.35641 0.012511 0.017335 0.022919
10.24794 12.08861 15.31153 -0.063498 0.049143 0.034307
8.78877 13.01426 6.89221 -0.005266 -0.033219 0.015315
10.94344 6.26772 14.70136 -0.002799 0.007277 0.000120
12.36591 13.10571 14.64103 0.008475 -0.002951 -0.052256
10.22570 6.11079 7.05404 -0.060317 0.022044 0.013747
12.36184 6.25935 14.70775 0.040827 0.035262 0.017357
10.20755 13.00923 6.93993 0.048089 -0.007499 0.024880
8.80544 6.11658 7.05755 0.094793 0.015397 -0.005167
10.96890 13.10739 14.63845 -0.006780 0.029590 0.028947
12.32498 13.91947 7.79469 0.067730 0.043510 0.020834
10.23859 5.42304 13.79692 -0.174080 -0.004854 -0.013119
8.83196 14.10747 13.81110 -0.021668 -0.085859 -0.089212
10.93395 5.29061 7.98020 0.016203 0.001224 -0.000554
8.81681 5.43196 13.79097 0.142510 -0.035464 -0.029011
10.90173 13.93129 7.77615 0.012430 -0.003012 0.017738
12.35295 5.28818 7.97938 0.001683 0.013499 -0.029666
10.25144 14.00612 13.75276 -0.073177 0.109139 0.062715
8.73453 14.62702 8.83976 0.041864 -0.042148 -0.017232
10.94155 4.81415 12.72021 0.042612 -0.010043 -0.011236
12.36189 14.57481 12.64856 -0.021409 0.119340 -0.006994
10.23012 4.72908 9.08358 -0.019383 -0.000927 -0.022458
12.36149 4.81239 12.72275 -0.002861 -0.009656 -0.002589
10.20552 14.73204 8.79702 0.028996 0.051421 -0.044748
8.81073 4.72998 9.08244 0.023048 -0.023993 0.044456
10.92476 14.57635 12.59028 -0.101433 -0.126191 -0.077212
12.32341 14.89061 10.13268 -0.056675 0.070416 -0.062051
10.23453 4.48432 11.52593 -0.034895 -0.003376 0.016962
8.77103 14.88199 11.37082 0.003493 -0.202008 0.037062
10.93839 4.45459 10.28859 0.046436 -0.008828 0.031601
8.81492 4.48233 11.52569 0.115316 -0.008707 -0.063843
10.90172 14.93218 10.08771 0.038551 -0.019929 -0.024168
12.35830 4.45519 10.28973 -0.018968 0.006226 0.004543
10.21862 14.90605 11.37006 0.016903 -0.011777 0.013413
16.58950 9.51815 5.80953 -0.110246 -0.004689 0.006099
14.49084 9.70574 15.87683 0.116060 0.057914 -0.017969
13.07783 9.69806 15.88373 -0.131251 -0.094841 0.028314
15.17266 9.52017 5.81582 0.003812 -0.009146 0.032781
13.05213 10.74962 5.97116 -0.049089 -0.084245 -0.040264
15.20020 8.47862 15.76786 -0.108732 -0.131675 -0.015393
16.61423 10.93278 15.66426 0.055004 0.007982 0.007464
14.46855 8.28971 5.93971 0.093762 0.102560 -0.031412
16.61748 8.48167 15.76294 0.117665 -0.062127 -0.028031
14.46720 10.74716 5.98830 0.008125 -0.020293 0.009120
13.05321 8.29417 5.94106 -0.121965 -0.036917 0.017112
15.19563 10.93368 15.68027 0.011259 -0.052934 0.006759
16.58282 11.90078 6.42514 -0.023843 0.022018 0.002479
14.49163 7.30449 15.37472 0.062637 -0.005846 0.004093
13.07975 12.07375 15.28156 0.087681 -0.031103 0.064504
15.17960 7.12701 6.35385 -0.070855 -0.052541 0.003550
13.07196 7.29820 15.37992 -0.077123 0.031581 -0.010067
15.16847 11.90398 6.43171 -0.006134 -0.003789 -0.037170
16.59596 7.12687 6.35121 0.083221 -0.022060 0.021956
14.49806 12.08625 15.25249 -0.029709 -0.014831 -0.000816
13.05207 12.97713 6.99961 -0.032172 0.009887 -0.026509
15.19879 6.26151 14.70637 -0.135724 -0.016798 -0.032862
16.60985 13.10545 14.51116 0.015778 0.001973 0.032037
14.47618 6.10224 7.04698 -0.024952 -0.015138 0.030099
16.61471 6.26644 14.70086 0.158524 0.007703 0.005338
14.46540 12.96806 7.06568 -0.054949 0.002285 -0.039798
13.05682 6.10295 7.04710 0.006245 -0.008940 0.031455
15.20302 13.12148 14.55257 -0.014171 -0.064877 0.013661
16.58326 13.87099 7.92964 -0.022926 -0.038061 -0.100828
14.48825 5.41005 13.80707 0.064802 0.009864 -0.032885
13.07295 14.01701 13.76302 -0.047491 -0.014911 -0.001686
15.18570 5.28826 7.97784 -0.062171 -0.003243 0.032714
13.06866 5.41254 13.80564 -0.024711 -0.037190 -0.042595
15.16725 13.88819 7.91413 0.065770 0.030975 -0.012306
16.60341 5.29160 7.98009 0.081697 -0.010843 0.017140
14.50723 13.99363 13.68055 0.007334 -0.028195 -0.042925
13.01867 14.60549 8.87863 -0.000663 -0.014167 0.036125
15.19365 4.80381 12.72554 -0.117153 0.036396 -0.003591
16.59901 14.65003 12.57213 0.062399 -0.009726 0.009125
14.48055 4.72932 9.08363 0.079303 -0.006153 -0.005381
16.61167 4.80593 12.72398 0.113297 0.022884 -0.006636
14.46197 14.64239 8.90463 -0.081951 0.005178 0.004196
13.06254 4.72873 9.08227 -0.044078 -0.025020 0.053570
15.18930 14.63775 12.60048 -0.041640 -0.052834 0.012873
16.58769 15.06922 10.11632 0.062960 0.021635 0.079245
14.48332 4.48077 11.52877 0.133861 0.016857 0.006825
13.04290 14.94587 11.41621 0.034282 -0.033310 0.035866
15.19024 4.45509 10.28996 -0.151710 -0.013835 0.038298
13.06617 4.48332 11.52794 -0.051795 0.005523 -0.003210
15.14139 15.17684 10.09891 0.013485 -0.033081 0.032781
16.60699 4.45354 10.28974 0.111212 -0.004618 0.052932
14.46967 15.08069 11.42129 -0.044637 -0.037948 0.034601
7.54266 17.87468 9.20516 -0.101685 0.097491 -0.097048
9.76362 18.31803 9.62389 -0.097894 -0.143623 0.098813
8.42762 16.99103 11.23585 -0.218741 0.037795 0.132442
4.19996 15.96362 15.11231 0.115995 0.002601 0.042819
8.38017 16.93812 13.57287 0.026841 0.268615 -0.047293
6.24760 18.03443 13.07038 0.105983 0.019164 -0.039107
3.45559 17.01725 9.77477 0.000999 0.040188 0.056701
5.22375 18.65625 9.16941 -0.118660 0.108373 0.081173
4.51592 18.91572 11.45434 0.094962 -0.035541 0.138059
5.64556 16.80251 10.94146 0.081935 0.002689 -0.100723
4.00708 16.93714 13.05387 0.039495 -0.106493 -0.077375
10.73381 16.67455 12.44099 -0.087910 0.097750 -0.148913
11.86683 16.95747 10.05031 0.048924 -0.004394 -0.171723
2.15748 17.21364 11.67137 0.041043 -0.027754 -0.029110
8.16102 16.19115 7.50817 0.003782 0.039200 -0.027282
5.67544 16.41277 8.20327 0.106243 -0.053376 -0.060177
10.37267 16.70566 7.89746 -0.014101 -0.017210 -0.087060
12.70244 16.28754 7.70419 0.141021 -0.044458 -0.014311
6.49884 16.15531 14.94433 0.003745 -0.071283 -0.014066
13.35940 16.93239 11.94279 -0.033603 -0.050587 -0.090464
10.01914 15.72168 14.90443 0.114234 0.119565 0.024401
12.56333 16.05201 14.19268 -0.073436 0.029789 0.081948
8.00963 14.98453 16.16537 0.291598 0.159884 -0.097715
14.27039 17.14399 9.51501 0.080068 0.000077 0.067010
-----------------------------------------------------------------------------------
total drift: 0.056873 0.072405 0.074445
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2067.2900511952 eV
energy without entropy= -2067.3494656198 energy(sigma->0) = -2067.30985600
d Force = 0.1049395E-01[ 0.212E-02, 0.189E-01] d Energy = 0.1074145E-01-0.248E-03
d Force =-0.7241991E+01[-0.693E+01,-0.755E+01] d Ewald =-0.7242076E+01 0.855E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 62( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.1499617E-01 (-0.9080300E+00)
number of electron 1023.9999479 magnetization
augmentation part 87.7994216 magnetization
free energy = -0.206730504843E+04 energy without entropy= -0.206737033337E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 62( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.2949718E-01 (-0.1626080E-01)
number of electron 1023.9999478 magnetization
augmentation part 87.7994443 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1953
0.1953
free energy = -0.206733454561E+04 energy without entropy= -0.206739417333E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 62( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.1826783E-01 (-0.6905975E-02)
number of electron 1023.9999479 magnetization
augmentation part 87.8092020 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3938
0.6468 0.1408
free energy = -0.206731627778E+04 energy without entropy= -0.206738174918E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 62( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.1275715E-02 (-0.2162199E-02)
number of electron 1023.9999479 magnetization
augmentation part 87.8029715 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5367
1.2983 0.1870 0.1248
free energy = -0.206731755349E+04 energy without entropy= -0.206738072241E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 62( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.2545167E-02 (-0.1834027E-02)
number of electron 1023.9999479 magnetization
augmentation part 87.7976615 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5586
1.6233 0.3306 0.1648 0.1157
free energy = -0.206731500832E+04 energy without entropy= -0.206737937554E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 62( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.8162961E-03 (-0.9058966E-03)
number of electron 1023.9999479 magnetization
augmentation part 87.8041653 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6789
2.1289 0.8069 0.1997 0.1461 0.1127
free energy = -0.206731419203E+04 energy without entropy= -0.206737839826E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 62( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.5749251E-03 (-0.5356472E-03)
number of electron 1023.9999479 magnetization
augmentation part 87.8093013 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6566
2.3436 0.9456 0.2257 0.1764 0.1367 0.1117
free energy = -0.206731476695E+04 energy without entropy= -0.206737800894E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 62( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.1492628E-02 (-0.2320495E-03)
number of electron 1023.9999479 magnetization
augmentation part 87.8040939 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6036
2.3754 0.9465 0.2940 0.2109 0.1117 0.1540 0.1331
free energy = -0.206731327433E+04 energy without entropy= -0.206737713121E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 62( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) : 0.1631195E-03 (-0.4717437E-04)
number of electron 1023.9999479 magnetization
augmentation part 87.8047173 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6258
2.3741 0.9034 0.9034 0.2395 0.1906 0.1533 0.1115 0.1305
free energy = -0.206731311121E+04 energy without entropy= -0.206737693710E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 62( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.2507197E-04 (-0.2083565E-04)
number of electron 1023.9999479 magnetization
augmentation part 87.8013880 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6425
2.3554 1.2042 1.2042 0.2493 0.2101 0.1690 0.1114 0.1492 0.1294
free energy = -0.206731313628E+04 energy without entropy= -0.206737677711E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 62( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) : 0.3999744E-04 (-0.1445305E-04)
number of electron 1023.9999479 magnetization
augmentation part 87.8013919 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6327
2.3561 1.4777 1.1264 0.3734 0.2519 0.1946 0.1638 0.1114 0.1430 0.1287
free energy = -0.206731309628E+04 energy without entropy= -0.206737692669E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 62( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) : 0.1410452E-05 (-0.5425150E-05)
number of electron 1023.9999479 magnetization
augmentation part 87.8013919 magnetization
free energy = -0.206731309487E+04 energy without entropy= -0.206737692888E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
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206 -58.2033 207 -57.8114 208 -58.3490 209 -70.7827 210 -70.4823
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216 -70.6850 217 -70.3510 218 -71.1304 219 -71.0422 220 -70.4709
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226 -70.2623 227 -70.9378 228 -70.4550 229 -70.5562 230 -70.0876
231 -70.3944 232 -70.0360
E-fermi : -2.2645 XC(G=0): -2.7039 alpha+bet : -2.4308
Fermi energy: -2.2644749320
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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FORCE on cell =-STRESS in cart. coord. units (eV):
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Hartree290482.40869-69100.61287 76796.93123 -771.05172 1547.89049 -545.83300
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-----------------------------------------------------------------------------------------------
0.262E+00 -.125E+03 -.926E+01 0.136E-11 0.161E-10 0.796E-12 0.157E+00 0.126E+03 0.904E+01 -.365E+00 -.998E-01 0.300E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.83759 9.51854 5.75978 -0.053892 0.060673 0.017195
1.73750 9.72783 15.85739 0.077753 -0.048769 -0.004799
0.32150 9.71693 15.86119 -0.030414 -0.001480 -0.025889
2.41536 9.51846 5.77662 0.049346 -0.007335 -0.013995
0.28628 10.74405 5.97820 -0.001512 -0.003215 -0.005182
2.44825 8.50202 15.74287 -0.016805 -0.006844 -0.024216
3.85795 10.98122 15.70374 0.006985 -0.013674 -0.021978
1.71719 8.28852 5.92099 -0.008363 0.004319 0.010596
3.86796 8.52142 15.72416 -0.049183 -0.048831 0.003503
1.70212 10.74058 5.94677 -0.019497 0.022370 -0.015529
0.29924 8.28809 5.92752 -0.027423 0.029741 0.006997
2.43885 10.95548 15.68564 -0.005833 0.043631 0.004759
3.81559 11.90603 6.32194 0.042833 0.033974 0.018086
1.74400 7.32562 15.35204 0.010960 0.002436 -0.005947
0.31273 12.07759 15.19833 0.013660 0.006143 0.053153
2.43001 7.13161 6.35103 -0.001455 0.009423 -0.003648
0.32344 7.31334 15.36395 -0.005171 0.040910 0.012459
2.39929 11.90632 6.35625 -0.048475 0.039104 0.043434
3.84970 7.13836 6.35296 -0.003013 -0.077823 0.016633
1.72747 12.09517 15.22468 0.037969 0.021582 -0.017152
0.27965 12.95604 7.07620 0.026374 0.021367 0.035820
2.44860 6.28611 14.68168 -0.037615 0.017597 0.019242
3.83393 13.22084 14.68590 0.003491 0.014652 -0.003965
1.72699 6.11171 7.05186 -0.024559 -0.026588 0.013259
3.86611 6.29880 14.67079 0.042726 0.011939 0.014687
1.69556 12.94556 7.04055 -0.004064 -0.035713 0.028750
0.30742 6.10715 7.04951 0.005418 -0.021684 0.010669
2.42627 13.15121 14.58300 0.019844 -0.000220 -0.058862
3.81024 13.81163 7.86278 0.017312 -0.004494 0.017314
1.73977 5.42416 13.79489 0.049430 0.007472 0.002598
0.30630 13.96719 13.61178 0.034951 0.078725 -0.006637
2.43473 5.29670 7.98341 0.003607 0.026994 -0.054950
0.32134 5.41786 13.80149 -0.070423 -0.057379 -0.069918
2.40223 13.82175 7.90103 0.003105 -0.021614 0.014739
3.85323 5.30089 7.98254 -0.006477 -0.025413 0.032946
1.71955 13.98090 13.64306 0.063298 0.047380 0.008428
0.28730 14.58337 8.95592 -0.000815 -0.008760 -0.053358
2.44436 4.81388 12.71864 -0.072208 -0.020413 -0.037593
3.85499 14.76461 12.67447 0.025741 -0.030152 -0.041958
1.72996 4.73089 9.08372 0.051648 -0.014363 0.033563
3.86283 4.81567 12.71505 -0.008667 0.012249 0.038630
1.70211 14.51825 8.94606 0.026206 -0.049187 0.023345
0.31218 4.73018 9.08427 -0.046182 -0.001295 -0.022776
2.42084 14.64317 12.60848 -0.014051 0.110694 0.023651
3.84601 14.87532 10.12333 0.027100 0.082002 -0.021627
1.73462 4.48020 11.52710 0.035862 0.001037 -0.003952
0.28718 15.07212 11.37557 0.013582 -0.056329 0.044425
2.43848 4.45131 10.28841 -0.005317 0.004166 0.013316
0.31657 4.47868 11.52762 -0.063410 0.026117 0.038882
2.42216 14.93372 10.10850 0.007258 -0.023384 -0.009933
3.85723 4.45127 10.28678 -0.027977 -0.001434 0.031973
1.72833 15.08250 11.39993 -0.033503 0.038983 -0.018654
8.09728 9.53310 5.77284 -0.019632 -0.016512 0.000261
5.99032 9.76192 15.84665 -0.030770 0.002484 0.003906
4.56942 9.75477 15.84628 -0.022292 0.022807 0.018728
6.67447 9.52730 5.75773 -0.011423 0.016726 -0.002995
4.53509 10.74975 5.89093 0.000127 -0.028362 -0.012238
6.69258 8.52473 15.72438 0.055196 0.025618 -0.049277
8.11716 10.97796 15.72262 -0.040663 0.036418 0.058342
5.97291 8.29934 5.91693 0.004635 0.001609 -0.007450
8.11074 8.51024 15.73662 -0.049693 0.008707 -0.027364
5.95840 10.75520 5.87707 -0.007123 0.049618 0.021659
4.55277 8.29435 5.91146 -0.039095 0.023390 -0.002236
6.68840 10.99479 15.72945 0.047850 0.002484 0.046406
8.08555 11.94674 6.27252 0.015064 0.010595 0.032085
5.98996 7.35843 15.31864 -0.055670 -0.068526 -0.008223
4.55067 12.17299 15.33596 -0.001323 -0.026139 -0.089541
6.68141 7.14245 6.36004 0.007738 0.018406 -0.008784
4.57139 7.35312 15.31905 0.016345 -0.039508 0.018901
6.65670 11.93386 6.26470 0.009438 0.030394 0.050792
8.10044 7.14293 6.36393 -0.031729 0.024330 -0.006808
5.98133 12.19354 15.38643 -0.049796 -0.117784 -0.044886
4.51252 12.94959 6.97607 0.063341 0.026391 0.030282
6.69472 6.30622 14.66710 0.004462 -0.061251 -0.013398
8.12674 13.31004 14.82530 -0.003295 -0.043715 0.047513
5.97745 6.12229 7.05876 -0.052507 -0.008337 -0.000632
8.11189 6.29544 14.67598 -0.068076 -0.019411 0.006642
5.93662 12.97089 6.92482 0.007533 0.027762 0.029031
4.55769 6.12061 7.05646 0.019218 0.004686 -0.021602
6.68645 13.29391 14.82693 -0.038289 -0.049296 -0.030017
8.06738 13.93521 7.72995 0.025825 -0.021259 0.059241
5.98899 5.43926 13.78277 -0.051941 0.027086 0.012044
4.52729 14.25903 13.92188 0.026328 -0.017757 -0.039208
6.68389 5.30084 7.98504 0.017864 -0.002500 -0.006100
4.57073 5.43540 13.78428 0.020963 0.013423 -0.009715
6.64226 13.85958 7.77396 0.037466 0.046897 -0.031805
8.10208 5.29783 7.98404 -0.004092 -0.000381 -0.014145
6.01136 14.23643 13.91916 0.009975 0.023837 -0.046120
4.53172 14.51194 8.88640 -0.042665 0.042372 -0.003963
6.69300 4.81836 12.71406 0.045240 0.004083 0.012466
8.09538 14.63537 12.66279 -0.025407 -0.278565 -0.091534
5.97999 4.73157 9.08377 -0.039944 -0.003252 0.008675
8.11295 4.81838 12.71599 -0.080676 0.000983 0.012179
5.96373 14.43456 8.91848 -0.005075 -0.015639 0.048054
4.56021 4.73211 9.08238 0.060624 -0.001286 0.001808
6.69647 14.44763 12.65000 -0.016693 0.022594 0.096478
8.07384 14.67750 10.13144 0.012853 0.054912 0.021391
5.98463 4.48118 11.52446 -0.038937 -0.009815 0.013082
4.58078 14.85175 11.40234 0.019403 0.029300 -0.034914
6.68756 4.45020 10.28828 0.079696 0.003055 -0.059267
4.56594 4.48080 11.52407 0.021679 -0.012547 -0.028763
6.67586 14.57143 10.16249 0.041101 0.005806 0.051263
8.10769 4.45051 10.28764 -0.044824 0.005255 0.024765
5.99107 14.62536 11.42347 -0.010905 -0.023749 -0.002607
12.34656 9.52469 5.81302 0.015157 0.026816 -0.026157
10.23684 9.71083 15.88304 -0.002531 0.024672 -0.007503
8.81880 9.73633 15.86388 0.001593 0.023710 0.026585
10.92874 9.53120 5.80357 -0.032185 -0.014305 -0.022784
8.80047 10.76526 5.89967 -0.023591 -0.000583 0.018061
10.94314 8.47625 15.77488 0.029820 -0.029458 -0.015219
12.37201 10.91836 15.70843 -0.005938 0.032281 0.094205
10.22431 8.30302 5.94273 -0.029206 0.013717 -0.025623
12.36385 8.46823 15.77938 0.010993 -0.008040 -0.017570
10.22124 10.76350 5.92691 0.012081 0.052713 0.032757
8.80534 8.30507 5.93635 -0.038582 0.017969 -0.014062
10.95296 10.92529 15.71714 -0.027257 0.003747 0.055585
12.34671 11.92382 6.36051 -0.005343 0.035430 0.020227
10.23620 7.31472 15.36227 -0.049860 0.012732 0.014675
8.83466 12.14372 15.36599 -0.038728 -0.040392 0.056622
10.92980 7.13557 6.36078 -0.007490 -0.001621 0.018920
8.81522 7.33494 15.34611 0.077574 -0.032269 -0.017721
10.92434 11.93705 6.33553 -0.063028 -0.064294 -0.010776
12.34761 7.12952 6.35641 0.007513 -0.016972 0.040507
10.24756 12.09061 15.31505 -0.077326 0.028598 0.036348
8.78730 13.01471 6.89229 0.000746 -0.027880 0.015865
10.94343 6.26678 14.70099 -0.020818 0.024693 0.015087
12.36601 13.10562 14.64329 0.002367 -0.010655 -0.050962
10.22545 6.11090 7.05369 -0.035198 0.014551 0.024935
12.36192 6.25824 14.70794 0.015076 0.042688 0.015774
10.20613 13.01060 6.93910 0.033834 -0.028857 0.010209
8.80575 6.11682 7.05722 0.062577 0.016205 -0.002379
10.96889 13.10953 14.64268 -0.007740 0.027137 0.026800
12.32366 13.92081 7.79306 0.065649 0.043927 0.023882
10.23797 5.42214 13.79699 -0.107583 -0.005867 -0.015712
8.83070 14.10555 13.81226 -0.036074 -0.076284 -0.063404
10.93388 5.28972 7.97989 0.019178 0.018106 -0.013340
8.81772 5.43156 13.79093 0.055721 -0.031362 -0.028134
10.89999 13.93228 7.77539 0.042768 0.000100 0.017091
12.35322 5.28753 7.97897 -0.013061 0.012561 -0.017356
10.25052 14.00753 13.75630 -0.053494 0.128773 0.068415
8.73468 14.62815 8.83972 0.028896 -0.012429 0.007063
10.94201 4.81310 12.72055 0.021969 -0.008260 -0.012686
12.36215 14.57185 12.64876 -0.040231 0.121163 0.017893
10.23008 4.72839 9.08341 0.004504 -0.000507 -0.016079
12.36181 4.81134 12.72310 -0.012493 -0.009831 -0.000078
10.20569 14.73316 8.79706 0.020730 0.046342 -0.040622
8.81115 4.72924 9.08225 0.001380 -0.020273 0.039320
10.92474 14.57448 12.59198 -0.090873 -0.135861 -0.071646
12.32344 14.88677 10.13384 -0.051869 0.101246 -0.077603
10.23502 4.48373 11.52596 -0.017581 -0.003450 0.013790
8.77246 14.87462 11.37366 0.018107 -0.257440 0.012431
10.93897 4.45438 10.28862 0.018242 -0.010538 0.023774
8.81602 4.48163 11.52515 0.052950 0.000521 -0.030306
10.90271 14.92983 10.08845 0.000093 -0.016816 -0.012577
12.35835 4.45511 10.28988 -0.011884 0.003057 0.002532
10.21985 14.90169 11.37139 -0.000243 -0.007414 0.003042
16.58881 9.51764 5.81095 -0.085027 -0.004317 0.008488
14.49041 9.70617 15.87652 0.072530 0.016611 -0.016614
13.07628 9.69802 15.88267 -0.076442 -0.075725 0.036771
15.17237 9.51946 5.81689 -0.002535 0.019464 0.033380
13.05110 10.74922 5.97012 -0.017021 -0.027306 -0.022301
15.19879 8.47814 15.76815 -0.052350 -0.100245 -0.015913
16.61384 10.93310 15.66382 0.040027 0.000292 0.009472
14.46856 8.28964 5.93996 0.055505 0.067989 -0.017159
16.61717 8.48168 15.76320 0.057690 -0.045308 -0.022521
14.46671 10.74681 5.98927 -0.009563 -0.028764 -0.001351
13.05233 8.29431 5.94202 -0.070561 -0.019229 0.004000
15.19545 10.93315 15.68023 0.005967 -0.024830 0.004131
16.58182 11.90044 6.42664 -0.013266 0.021602 -0.002619
14.49167 7.30434 15.37451 -0.005455 -0.009804 0.008605
13.07995 12.07355 15.28442 0.070828 -0.000161 0.040516
15.17902 7.12612 6.35410 -0.038584 -0.031227 -0.005255
13.07093 7.29784 15.37949 -0.034309 0.045138 -0.006049
15.16752 11.90387 6.43225 -0.009455 -0.005192 -0.038154
16.59598 7.12608 6.35160 0.054276 -0.022349 0.022157
14.49780 12.08614 15.25340 -0.016053 -0.015172 -0.000575
13.05049 12.97802 6.99749 -0.015514 0.016472 -0.023425
15.19810 6.26140 14.70635 -0.081727 -0.006039 -0.013542
16.60975 13.10533 14.51045 0.005614 0.013673 0.036594
14.47625 6.10144 7.04731 -0.043215 -0.012149 0.026415
16.61489 6.26641 14.70151 0.098981 0.005357 0.004501
14.46395 12.96885 7.06441 -0.044702 0.006046 -0.027895
13.05674 6.10258 7.04662 0.005661 -0.008093 0.038076
15.20277 13.12167 14.55325 -0.007964 -0.069525 0.013523
16.58172 13.87125 7.92897 -0.004590 -0.016648 -0.074483
14.48828 5.41007 13.80798 0.034921 -0.013970 -0.056707
13.07306 14.01262 13.76177 -0.041157 0.028328 0.018984
15.18556 5.28777 7.97859 -0.029141 0.004722 0.013928
13.06868 5.41141 13.80609 -0.018495 -0.032097 -0.037425
15.16631 13.88893 7.91310 0.032738 0.035492 -0.013798
16.60398 5.29098 7.98081 0.020862 -0.000439 -0.009554
14.50715 13.99386 13.68149 0.004672 -0.045030 -0.043596
13.01729 14.60424 8.87914 0.008981 -0.016240 0.016488
15.19273 4.80344 12.72665 -0.041612 0.028086 -0.024615
16.59886 14.65234 12.57297 0.046326 -0.016125 -0.001024
14.48108 4.72933 9.08397 0.026363 -0.014763 0.001747
16.61222 4.80573 12.72497 0.034619 0.020579 -0.014475
14.46045 14.64375 8.90394 -0.055526 0.002569 0.010006
13.06259 4.72851 9.08276 -0.030616 -0.016364 0.024245
15.18880 14.63908 12.60173 -0.025043 -0.058853 0.003251
16.58706 15.07055 10.11645 0.048089 0.005308 0.069729
14.48386 4.47994 11.52913 0.074926 0.023406 0.019497
13.04279 14.94463 11.41710 0.018977 -0.045492 0.025903
15.18944 4.45477 10.29010 -0.069491 -0.016030 0.050985
13.06575 4.48256 11.52799 -0.005195 0.007067 0.006244
15.14033 15.17683 10.09942 0.010768 -0.050046 0.037851
16.60751 4.45347 10.28977 0.046027 -0.005360 0.061626
14.46883 15.07892 11.42200 -0.016149 -0.021709 0.024497
7.54428 17.87175 9.21146 -0.113384 0.105196 -0.136206
9.76400 18.31454 9.63151 -0.098723 -0.147177 0.086882
8.43167 16.97242 11.23302 -0.239401 0.096400 0.164055
4.20482 15.96803 15.10846 0.112772 0.003658 0.056823
8.39023 16.95133 13.57344 0.042377 0.283250 -0.037306
6.25387 18.02917 13.06968 0.111026 0.034115 -0.033721
3.45993 17.01718 9.77342 -0.016712 0.064134 0.048145
5.22837 18.66036 9.17375 -0.134554 0.100243 0.080830
4.52187 18.91832 11.46046 0.103329 -0.038393 0.135033
5.64740 16.80083 10.94271 0.088853 0.025807 -0.104464
4.00778 16.93930 13.05167 0.056749 -0.111791 -0.051325
10.73966 16.67301 12.44172 -0.124233 0.096535 -0.151131
11.86917 16.95618 10.04879 0.043550 -0.037989 -0.188975
2.16203 17.21798 11.66495 0.031677 -0.032069 -0.039811
8.16142 16.19111 7.50924 -0.009532 0.050757 -0.022346
5.67361 16.41953 8.20323 0.126676 -0.058952 -0.071563
10.37196 16.70787 7.89648 -0.019530 -0.021882 -0.071903
12.69784 16.28292 7.69920 0.144825 -0.053424 0.002539
6.50638 16.15327 14.94136 0.013930 -0.068058 -0.033884
13.35840 16.93292 11.94046 -0.005897 -0.066578 -0.079900
10.03358 15.72875 14.90597 0.109530 0.135236 -0.013449
12.56689 16.05128 14.19125 -0.059013 0.027537 0.090368
8.02550 14.99831 16.16079 0.310964 0.146246 -0.135880
14.27112 17.13793 9.51025 0.093230 0.016077 0.059592
-----------------------------------------------------------------------------------
total drift: 0.054124 0.070763 0.074190
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2067.3130948701 eV
energy without entropy= -2067.3769288812 energy(sigma->0) = -2067.33437287
d Force = 0.2288545E-01[ 0.200E-01, 0.258E-01] d Energy = 0.2304367E-01-0.158E-03
d Force =-0.2545561E+01[-0.234E+01,-0.275E+01] d Ewald =-0.2545665E+01 0.104E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.023044 1 .order -0.022885 -0.025766 -0.020005
(g-gl).g = 0.109E+00 g.g = 0.111E+00 gl.gl = 0.766E-01
g(Force) = 0.111E+00 g(Stress)= 0.000E+00 ortho = 0.510E-02
gamma = 1.42413
trial = 0.21709
opt step = 0.70752 (harmonic = 0.97092) maximal distance =0.05172333
next E = -2067.337516 (d E = -0.04747)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 63( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.1206625E-01 (-0.4637469E+01)
number of electron 1023.9999467 magnetization
augmentation part 87.7839993 magnetization
free energy = -0.206730103003E+04 energy without entropy= -0.206737645235E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 63( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.1463914E+00 (-0.8211711E-01)
number of electron 1023.9999465 magnetization
augmentation part 87.7946297 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1995
0.1995
free energy = -0.206744742144E+04 energy without entropy= -0.206751280466E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 63( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.8935872E-01 (-0.3290754E-01)
number of electron 1023.9999467 magnetization
augmentation part 87.8142584 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4158
0.6854 0.1462
free energy = -0.206735806272E+04 energy without entropy= -0.206743376910E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 63( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.6033126E-02 (-0.9015348E-02)
number of electron 1023.9999466 magnetization
augmentation part 87.7880831 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5421
1.2993 0.1952 0.1318
free energy = -0.206736409584E+04 energy without entropy= -0.206743447174E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 63( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.1255689E-01 (-0.8324877E-02)
number of electron 1023.9999467 magnetization
augmentation part 87.7831074 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5709
1.6364 0.3561 0.1698 0.1214
free energy = -0.206735153895E+04 energy without entropy= -0.206742536195E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 63( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.2464693E-02 (-0.4254943E-02)
number of electron 1023.9999467 magnetization
augmentation part 87.7997403 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6778
2.1239 0.7935 0.2036 0.1498 0.1179
free energy = -0.206734907426E+04 energy without entropy= -0.206742340686E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 63( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.1459777E-02 (-0.2905619E-02)
number of electron 1023.9999467 magnetization
augmentation part 87.8114231 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6605
2.3523 0.9376 0.2371 0.1811 0.1394 0.1155
free energy = -0.206735053404E+04 energy without entropy= -0.206742256494E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 63( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.6766534E-02 (-0.1183673E-02)
number of electron 1023.9999467 magnetization
augmentation part 87.7997945 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6062
2.3865 0.9395 0.2978 0.2120 0.1574 0.1161 0.1340
free energy = -0.206734376750E+04 energy without entropy= -0.206741705109E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 63( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.1009162E-02 (-0.2429492E-03)
number of electron 1023.9999467 magnetization
augmentation part 87.8005307 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6352
2.3776 0.9284 0.9284 0.2505 0.1932 0.1559 0.1152 0.1324
free energy = -0.206734275834E+04 energy without entropy= -0.206741549751E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 63( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.1238677E-03 (-0.1082658E-03)
number of electron 1023.9999467 magnetization
augmentation part 87.7902916 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6427
2.3545 1.1943 1.1943 0.2574 0.2111 0.1740 0.1525 0.1151 0.1311
free energy = -0.206734288221E+04 energy without entropy= -0.206741540268E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 63( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) : 0.2348478E-03 (-0.7912641E-04)
number of electron 1023.9999467 magnetization
augmentation part 87.7909321 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6366
2.3600 1.4431 1.1479 0.3996 0.2605 0.1966 0.1671 0.1151 0.1459 0.1306
free energy = -0.206734264736E+04 energy without entropy= -0.206741548671E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 63( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) : 0.6954164E-05 (-0.2992404E-04)
number of electron 1023.9999467 magnetization
augmentation part 87.7967961 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6546
2.4408 1.6511 1.1351 0.7642 0.2632 0.2132 0.1902 0.1151 0.1566 0.1299
0.1414
free energy = -0.206734264041E+04 energy without entropy= -0.206741537088E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 63( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) : 0.1307135E-04 (-0.1205972E-04)
number of electron 1023.9999467 magnetization
augmentation part 87.8011984 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6392
2.4651 1.7264 1.1297 0.8765 0.2760 0.2760 0.2049 0.1753 0.1151 0.1561
0.1300 0.1390
free energy = -0.206734262734E+04 energy without entropy= -0.206741544587E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 63( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) : 0.8093921E-05 (-0.4192794E-05)
number of electron 1023.9999467 magnetization
augmentation part 87.8011984 magnetization
free energy = -0.206734261924E+04 energy without entropy= -0.206741525258E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
1 -57.8213 2 -57.7923 3 -57.7872 4 -57.8039 5 -57.8075
6 -57.7792 7 -57.8105 8 -57.8259 9 -57.7930 10 -57.8313
11 -57.8239 12 -57.7631 13 -57.8333 14 -57.8038 15 -57.7730
16 -57.8254 17 -57.8057 18 -57.8123 19 -57.8309 20 -57.7812
21 -57.8091 22 -57.8075 23 -57.8922 24 -57.8127 25 -57.8046
26 -57.8108 27 -57.8045 28 -57.7838 29 -57.9179 30 -57.7995
31 -57.8822 32 -57.8235 33 -57.8009 34 -57.8352 35 -57.8235
36 -57.7969 37 -57.9314 38 -57.8064 39 -58.2859 40 -57.8253
41 -57.8138 42 -57.9365 43 -57.8183 44 -58.1628 45 -58.5250
46 -57.8190 47 -58.0651 48 -57.7949 49 -57.8246 50 -58.2772
51 -57.8082 52 -58.1533 53 -57.8289 54 -57.8090 55 -57.8087
56 -57.8049 57 -57.8397 58 -57.7779 59 -57.9189 60 -57.8283
61 -57.8178 62 -57.8533 63 -57.8295 64 -57.8501 65 -57.9159
66 -57.8051 67 -57.8071 68 -57.8193 69 -57.7879 70 -57.8884
71 -57.8251 72 -57.8936 73 -57.8267 74 -57.8144 75 -58.3091
76 -57.8132 77 -57.8181 78 -57.9266 79 -57.7962 80 -58.2229
81 -58.2313 82 -57.8031 83 -58.0649 84 -57.8260 85 -57.7832
86 -58.2327 87 -57.8257 88 -58.2341 89 -58.2760 90 -57.8174
91 -58.4193 92 -57.8262 93 -57.8265 94 -58.3419 95 -57.8168
96 -58.0646 97 -58.3582 98 -57.8212 99 -58.6041 100 -57.8008
101 -57.8216 102 -58.3953 103 -57.8184 104 -58.3860 105 -57.7928
106 -57.8828 107 -57.8681 108 -57.7977 109 -57.8483 110 -57.8315
111 -57.8792 112 -57.8336 113 -57.8469 114 -57.8441 115 -57.8340
116 -57.9006 117 -57.8572 118 -57.8527 119 -57.9421 120 -57.8194
121 -57.8341 122 -57.8766 123 -57.8268 124 -57.9393 125 -57.8717
126 -57.8439 127 -57.9879 128 -57.8179 129 -57.8493 130 -57.8448
131 -57.7996 132 -58.0654 133 -58.2287 134 -57.8223 135 -58.7742
136 -57.8350 137 -57.8042 138 -58.1574 139 -57.8326 140 -58.4555
141 -58.3474 142 -57.8314 143 -58.5472 144 -57.8307 145 -57.8388
146 -58.4109 147 -57.8243 148 -58.6085 149 -58.5398 150 -57.8268
151 -58.4300 152 -57.8090 153 -57.8315 154 -58.5667 155 -57.8188
156 -58.5868 157 -57.7999 158 -57.8352 159 -57.8430 160 -57.7951
161 -57.8101 162 -57.8056 163 -57.7871 164 -57.8266 165 -57.7931
166 -57.8356 167 -57.8244 168 -57.8277 169 -57.8285 170 -57.8420
171 -57.8363 172 -57.8195 173 -57.8490 174 -57.8369 175 -57.8309
176 -57.8161 177 -57.8465 178 -57.8290 179 -57.8164 180 -57.8123
181 -57.8223 182 -57.8520 183 -57.8089 184 -57.8541 185 -57.9180
186 -57.8273 187 -58.2718 188 -57.8303 189 -57.8194 190 -57.8992
191 -57.8269 192 -58.0335 193 -58.3530 194 -57.8258 195 -57.9372
196 -57.8291 197 -57.8277 198 -58.3843 199 -57.8252 200 -58.0971
201 -57.9679 202 -57.8334 203 -58.4637 204 -57.8062 205 -57.8307
206 -58.2043 207 -57.8138 208 -58.3504 209 -70.7891 210 -70.4866
211 -70.7348 212 -70.2658 213 -70.6896 214 -70.3855 215 -70.7357
216 -70.6858 217 -70.3366 218 -71.1387 219 -71.0460 220 -70.4788
221 -70.9362 222 -70.3333 223 -70.5013 224 -70.3408 225 -70.8167
226 -70.2634 227 -70.9351 228 -70.4622 229 -70.5677 230 -70.1077
231 -70.4133 232 -70.0331
E-fermi : -2.2654 XC(G=0): -2.7036 alpha+bet : -2.4308
Fermi energy: -2.2653724128
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2425 2.00000
2 -21.9421 2.00000
3 -21.9309 2.00000
4 -21.8490 2.00000
5 -21.7233 2.00000
6 -21.6402 2.00000
7 -21.6027 2.00000
8 -21.5564 2.00000
9 -21.5429 2.00000
10 -21.5280 2.00000
11 -21.5111 2.00000
12 -21.2621 2.00000
13 -21.2546 2.00000
14 -21.2444 2.00000
15 -21.2247 2.00000
16 -21.0865 2.00000
17 -21.0766 2.00000
18 -20.7460 2.00000
19 -20.7433 2.00000
20 -20.7184 2.00000
21 -20.7069 2.00000
22 -20.6564 2.00000
23 -20.6367 2.00000
24 -20.4443 2.00000
25 -20.4436 2.00000
26 -20.4232 2.00000
27 -20.4165 2.00000
28 -20.3554 2.00000
29 -20.3480 2.00000
30 -20.1541 2.00000
31 -20.1390 2.00000
32 -20.1357 2.00000
33 -20.1277 2.00000
34 -20.0074 2.00000
35 -19.9974 2.00000
36 -19.9755 2.00000
37 -19.9557 2.00000
38 -19.6312 2.00000
39 -19.6239 2.00000
40 -19.6212 2.00000
41 -19.6103 2.00000
42 -19.4456 2.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 515.47584 515.47584 515.47584
Ewald 291342.32577-86787.50342 57049.27403 -934.96018 1681.14329 -564.52122
Hartree290479.07819-69057.34235 76758.87642 -783.59730 1563.45114 -535.62941
E(xc) -4000.55803 -4045.65697 -4058.76396 -0.44595 1.94188 -1.05409
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total 64.3028248 -21.5219905 -27.5952796 5.6223375 -2.5771988 2.3131325
in kB 9.1822218 -3.0732661 -3.9405108 0.8028504 -0.3680151 0.3303074
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VOLUME and BASIS-vectors are now :
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.347E-01 -.125E+03 -.820E+01 0.250E-11 -.136E-11 0.114E-12 0.186E-01 0.125E+03 0.794E+01 -.876E-02 -.632E+00 0.333E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.83463 9.51785 5.76280 0.007744 0.021034 0.005335
1.73669 9.72674 15.85570 -0.033235 0.035399 0.014819
0.31828 9.71826 15.86024 0.112675 -0.084438 -0.022257
2.41442 9.51770 5.78034 -0.035308 0.009981 -0.015176
0.28520 10.74310 5.98267 -0.058763 -0.014749 -0.011984
2.44698 8.50209 15.74492 0.000232 -0.065513 -0.051756
3.85569 10.98046 15.70401 -0.035620 0.036775 -0.063108
1.71613 8.28783 5.92375 0.014553 0.008778 0.010015
3.86704 8.52204 15.72505 -0.048265 -0.043749 0.002941
1.70002 10.74018 5.95025 0.011494 -0.000715 -0.020396
0.29863 8.28686 5.92975 -0.047180 0.038237 0.008078
2.43602 10.95597 15.68365 0.059542 -0.037269 0.032982
3.81354 11.90656 6.32266 0.012846 0.028795 0.039612
1.74308 7.32424 15.35428 -0.045848 0.064699 0.007908
0.31100 12.07737 15.19649 0.059932 0.025737 0.041445
2.43003 7.13134 6.35238 -0.061485 -0.061677 0.034788
0.32065 7.31357 15.36567 0.139762 0.018615 0.011196
2.39621 11.90669 6.35779 0.010326 0.042507 0.053032
3.84886 7.13730 6.35440 0.027394 -0.029626 -0.009604
1.72617 12.09463 15.22163 0.006118 0.031274 -0.027339
0.27739 12.95667 7.07755 0.011129 -0.019577 0.012488
2.44688 6.28684 14.68146 0.055221 0.020464 0.040829
3.83241 13.21640 14.67896 0.005003 0.066066 0.004010
1.72642 6.10919 7.05340 -0.027078 0.053127 -0.054678
3.86546 6.29943 14.66916 0.035880 0.040000 0.049052
1.69279 12.94561 7.04208 0.039669 0.013774 0.069334
0.30629 6.10495 7.05043 0.076548 -0.005246 -0.005188
2.42498 13.14944 14.57886 0.030482 0.001182 -0.049174
3.80911 13.81451 7.86359 -0.039140 -0.011032 -0.006262
1.74030 5.42557 13.79571 -0.068392 -0.027222 -0.015939
0.30617 13.96974 13.61178 0.009647 0.073140 0.009757
2.43387 5.29515 7.98374 0.077237 0.001257 -0.022420
0.32001 5.41790 13.80365 0.053611 -0.066380 -0.089067
2.40007 13.82334 7.90317 0.012204 -0.056086 -0.013316
3.85324 5.29899 7.98373 0.027200 0.033453 -0.044088
1.71927 13.98331 13.64293 0.034518 0.050920 -0.020654
0.28417 14.58428 8.95556 -0.009719 0.003942 -0.032176
2.44328 4.81435 12.71978 0.043700 -0.023335 -0.056620
3.85281 14.76755 12.67254 0.029352 -0.043294 -0.009294
1.73062 4.72968 9.08456 -0.024711 -0.002003 -0.012571
3.86338 4.81581 12.71551 -0.045827 -0.009600 -0.031608
1.69869 14.51896 8.94874 0.039242 -0.072279 -0.034319
0.31149 4.73008 9.08364 0.066521 -0.049170 0.080866
2.41832 14.64697 12.60813 0.044811 0.092351 0.049031
3.84383 14.87884 10.12226 0.037814 0.079700 -0.003158
1.73665 4.48068 11.52787 -0.142580 -0.004809 -0.028783
0.28608 15.07476 11.37509 -0.030074 -0.046084 0.082779
2.43873 4.45131 10.28781 0.019412 -0.009098 0.092252
0.31441 4.47875 11.52869 0.139236 0.025327 0.025813
2.41898 14.93340 10.11016 0.053956 -0.004360 -0.017895
3.85749 4.45074 10.28683 -0.000265 -0.001992 -0.011216
1.72641 15.08675 11.40068 -0.040745 0.040452 -0.021892
8.09509 9.53346 5.76913 -0.028764 0.028000 0.010802
5.98867 9.76052 15.84258 0.025302 0.078032 0.040591
4.56844 9.75589 15.84500 -0.055062 -0.071869 0.029777
6.67158 9.52678 5.75614 0.014777 0.068673 0.000905
4.53153 10.74791 5.89277 0.028335 0.073889 -0.002612
6.69289 8.52540 15.72291 -0.078625 -0.071541 -0.075586
8.11528 10.97762 15.71964 0.013525 0.053143 0.087096
5.97181 8.29856 5.91743 -0.023999 0.045729 -0.026863
8.10849 8.50966 15.73445 0.109843 0.032835 -0.028428
5.95461 10.75571 5.87626 0.028629 0.023791 0.033727
4.55146 8.29388 5.91227 -0.053451 0.002549 0.017013
6.68748 10.99338 15.72799 -0.000024 -0.011631 0.034296
8.08209 11.94923 6.27061 0.007463 -0.028233 0.019048
5.98834 7.35766 15.31868 0.040194 -0.052980 -0.019798
4.54658 12.17078 15.33119 0.041716 -0.047472 -0.076861
6.68188 7.14348 6.35974 -0.060472 -0.051956 0.028539
4.57057 7.35336 15.31988 -0.001825 -0.070171 -0.008558
6.65270 11.93528 6.26424 0.024186 0.030208 0.070633
8.09943 7.14438 6.36346 0.031738 -0.010117 0.012199
5.97797 12.19064 15.38279 -0.025064 -0.123583 -0.078688
4.51043 12.95115 6.97694 0.045707 0.021680 0.040419
6.69555 6.30561 14.66504 -0.132905 -0.004761 0.041940
8.12234 13.31438 14.83118 -0.002300 -0.140612 0.071882
5.97726 6.12199 7.05899 0.024577 -0.005643 0.008287
8.11045 6.29494 14.67550 0.075528 -0.046148 -0.018976
5.93412 12.97275 6.92731 0.049755 0.016437 0.004540
4.55852 6.12077 7.05669 -0.048092 -0.070590 0.040364
6.68079 13.28381 14.81556 0.008435 -0.021161 0.030525
8.06615 13.93705 7.73122 0.034088 -0.049625 0.051382
5.98765 5.44022 13.78184 0.082756 -0.008208 -0.027689
4.52584 14.25998 13.91999 0.012160 -0.047211 -0.041258
6.68500 5.29916 7.98550 -0.045541 0.029685 -0.032107
4.57125 5.43622 13.78280 -0.046389 0.034434 0.023845
6.64160 13.86328 7.77422 -0.006359 0.053753 -0.026875
8.10294 5.29700 7.98333 0.009488 0.002393 -0.006720
6.00961 14.23160 13.91737 -0.001738 0.015742 -0.024758
4.53041 14.52021 8.88344 -0.057741 0.049130 0.018231
6.69490 4.81803 12.71366 -0.096183 0.018485 0.030395
8.09645 14.61790 12.66339 -0.051138 -0.345419 -0.137857
5.97961 4.72984 9.08487 0.085576 0.023374 -0.069760
8.11246 4.81797 12.71619 0.075244 -0.020991 -0.047429
5.96311 14.44902 8.91511 -0.009025 -0.062042 0.051048
4.56212 4.73079 9.08210 -0.055590 -0.014049 0.044062
6.69855 14.44470 12.65129 -0.083139 0.026369 0.016406
8.07293 14.68947 10.13397 0.075735 0.032948 -0.011546
5.98487 4.48064 11.52461 0.047891 -0.014096 -0.042987
4.58014 14.85510 11.40197 -0.004385 -0.016331 -0.035966
6.68997 4.44920 10.28732 -0.071398 -0.008687 0.034379
4.56685 4.48019 11.52271 -0.027602 0.004196 0.064797
6.67326 14.58152 10.16215 0.039496 0.033003 0.074951
8.10733 4.44887 10.28725 0.093921 0.013093 0.011044
5.99041 14.62488 11.42420 -0.007768 -0.013958 -0.012373
12.34614 9.52529 5.81359 -0.077070 -0.022219 -0.049711
10.23577 9.71181 15.88031 0.002306 -0.021193 -0.006131
8.81859 9.73576 15.86010 -0.072118 0.035923 0.026269
10.92728 9.53172 5.80067 -0.020037 0.060252 -0.011858
8.79714 10.76796 5.89381 0.012165 -0.029045 0.033020
10.94140 8.47629 15.77200 0.023919 -0.006557 -0.016641
12.36995 10.91945 15.71076 0.021405 -0.021821 0.112010
10.22348 8.30449 5.94241 -0.048016 -0.005259 -0.024952
12.36190 8.46917 15.77637 0.001803 -0.086410 -0.025667
10.21950 10.76662 5.92051 -0.060449 -0.009286 0.038180
8.80378 8.30601 5.93535 -0.017054 0.037666 -0.023031
10.95170 10.92645 15.71904 -0.064226 0.054105 0.050988
12.34467 11.92659 6.35507 -0.086116 -0.018461 0.015011
10.23437 7.31432 15.36074 0.053677 -0.016933 0.000115
8.83302 12.14616 15.37070 -0.064343 -0.035112 0.066239
10.92935 7.13701 6.36130 -0.022941 -0.006558 0.016590
8.81563 7.33388 15.34533 -0.055419 -0.013405 -0.019849
10.91937 11.94042 6.33009 0.084336 -0.050842 0.003988
12.34702 7.13091 6.35642 -0.003985 -0.094048 0.079872
10.24670 12.09514 15.32300 -0.105791 -0.019574 0.041859
8.78397 13.01573 6.89247 0.013831 -0.016122 0.016569
10.94341 6.26467 14.70016 -0.061214 0.064217 0.049229
12.36623 13.10543 14.64840 -0.010236 -0.026939 -0.048436
10.22488 6.11114 7.05289 0.021332 -0.001877 0.049661
12.36210 6.25573 14.70838 -0.043164 0.059237 0.012199
10.20295 13.01372 6.93722 0.001726 -0.076610 -0.022836
8.80644 6.11735 7.05645 -0.010187 0.017747 0.004133
10.96886 13.11438 14.65225 -0.011176 0.022942 0.020570
12.32066 13.92383 7.78937 0.060413 0.044196 0.031270
10.23658 5.42013 13.79717 0.043844 -0.008737 -0.022039
8.82785 14.10123 13.81490 -0.070657 -0.059278 -0.002007
10.93370 5.28772 7.97921 0.025957 0.055481 -0.041363
8.81978 5.43066 13.79086 -0.141471 -0.022233 -0.026348
10.89606 13.93451 7.77368 0.111421 0.007043 0.014898
12.35384 5.28608 7.97805 -0.046418 0.010309 0.010523
10.24844 14.01073 13.76429 -0.003029 0.183292 0.079223
8.73501 14.63071 8.83964 -0.000857 0.053098 0.059046
10.94307 4.81074 12.72133 -0.025203 -0.004279 -0.015783
12.36274 14.56517 12.64923 -0.082719 0.124582 0.070632
10.22997 4.72684 9.08304 0.058722 0.000454 -0.001971
12.36252 4.80896 12.72389 -0.033706 -0.010467 0.005001
10.20607 14.73569 8.79714 0.001615 0.035132 -0.030583
8.81210 4.72758 9.08181 -0.047780 -0.012095 0.027892
10.92470 14.57027 12.59583 -0.065949 -0.158418 -0.058606
12.32352 14.87808 10.13647 -0.041176 0.169454 -0.113402
10.23613 4.48240 11.52603 0.021525 -0.003678 0.006692
8.77570 14.85795 11.38009 0.049112 -0.409114 -0.045273
10.94030 4.45390 10.28868 -0.045576 -0.014552 0.006198
8.81849 4.48006 11.52392 -0.087328 0.020988 0.044829
10.90494 14.92454 10.09011 -0.086417 -0.010292 0.012552
12.35846 4.45494 10.29023 0.004127 -0.004083 -0.002374
10.22263 14.89184 11.37441 -0.043172 0.000097 -0.020238
16.58726 9.51650 5.81418 -0.027778 -0.003207 0.013981
14.48942 9.70715 15.87580 -0.024095 -0.076594 -0.013671
13.07278 9.69794 15.88028 0.045556 -0.030470 0.056004
15.17173 9.51787 5.81932 -0.016883 0.083961 0.034937
13.04878 10.74831 5.96777 0.056153 0.100972 0.017880
15.19562 8.47704 15.76879 0.074124 -0.028794 -0.016904
16.61296 10.93383 15.66283 0.006222 -0.017516 0.014171
14.46860 8.28949 5.94053 -0.030566 -0.010251 0.014955
16.61645 8.48171 15.76380 -0.076703 -0.007635 -0.010137
14.46561 10.74602 5.99147 -0.049560 -0.047512 -0.025144
13.05036 8.29463 5.94418 0.045044 0.020640 -0.025668
15.19505 10.93195 15.68013 -0.006028 0.037960 -0.001655
16.57956 11.89967 6.43002 0.010582 0.021212 -0.013926
14.49178 7.30398 15.37404 -0.157552 -0.019933 0.018095
13.08040 12.07308 15.29088 0.032093 0.069997 -0.013478
15.17771 7.12409 6.35467 0.033845 0.016626 -0.024926
13.06862 7.29701 15.37851 0.060772 0.075625 0.002769
15.16538 11.90362 6.43347 -0.016866 -0.008213 -0.040441
16.59602 7.12428 6.35248 -0.010341 -0.022842 0.022482
14.49720 12.08588 15.25544 0.015128 -0.015760 0.000079
13.04692 12.98004 6.99271 0.021390 0.030838 -0.016704
15.19654 6.26115 14.70630 0.039880 0.019229 0.031008
16.60952 13.10508 14.50883 -0.016686 0.040275 0.047014
14.47642 6.09963 7.04808 -0.084414 -0.004963 0.017794
16.61529 6.26634 14.70297 -0.035028 -0.000253 0.002473
14.46068 12.97066 7.06153 -0.020515 0.014516 -0.001026
13.05657 6.10176 7.04554 0.004529 -0.006439 0.053309
15.20222 13.12209 14.55477 0.005466 -0.080113 0.013501
16.57823 13.87184 7.92746 0.036692 0.031474 -0.015710
14.48836 5.41012 13.81005 -0.033173 -0.068519 -0.111170
13.07331 14.00269 13.75895 -0.027054 0.124453 0.065300
15.18523 5.28666 7.98030 0.045304 0.022234 -0.027855
13.06872 5.40888 13.80710 -0.004404 -0.020565 -0.025613
15.16419 13.89060 7.91079 -0.041006 0.044903 -0.018308
16.60528 5.28957 7.98243 -0.116747 0.023259 -0.070604
14.50697 13.99437 13.68361 -0.001849 -0.082619 -0.046224
13.01417 14.60142 8.88029 0.030882 -0.020822 -0.028371
15.19065 4.80260 12.72916 0.126525 0.009518 -0.071820
16.59854 14.65757 12.57486 0.011199 -0.030645 -0.023752
14.48230 4.72934 9.08475 -0.092913 -0.034080 0.017302
16.61346 4.80528 12.72719 -0.140933 0.014987 -0.032824
14.45701 14.64684 8.90238 0.003534 -0.001205 0.023113
13.06270 4.72803 9.08387 -0.000624 0.002954 -0.041613
15.18767 14.64209 12.60454 0.010915 -0.072602 -0.018348
16.58565 15.07355 10.11673 0.015117 -0.031862 0.049052
14.48510 4.47806 11.52992 -0.057587 0.038099 0.048192
13.04255 14.94184 11.41912 -0.015179 -0.072955 0.003714
15.18763 4.45405 10.29040 0.114851 -0.021073 0.079933
13.06478 4.48084 11.52812 0.098935 0.010501 0.028457
15.13795 15.17681 10.10056 0.005932 -0.089972 0.050557
16.60868 4.45332 10.28985 -0.100017 -0.007032 0.080376
14.46694 15.07491 11.42359 0.049363 0.014467 0.002351
7.54795 17.86514 9.22571 -0.132020 0.118714 -0.221108
9.76485 18.30667 9.64873 -0.105093 -0.163012 0.060557
8.44081 16.93038 11.22662 -0.290139 0.276594 0.243536
4.21579 15.97800 15.09976 0.107386 0.003409 0.091860
8.41297 16.98117 13.57473 0.064474 0.316778 -0.034743
6.26804 18.01729 13.06808 0.130712 0.063956 -0.018085
3.46972 17.01701 9.77036 -0.056776 0.113606 0.027443
5.23879 18.66965 9.18356 -0.170685 0.082977 0.083066
4.53531 18.92419 11.47429 0.120096 -0.042946 0.125506
5.65157 16.79705 10.94554 0.109801 0.069614 -0.115428
4.00935 16.94417 13.04671 0.089119 -0.122566 0.002648
10.75287 16.66952 12.44336 -0.208880 0.101221 -0.157288
11.87446 16.95327 10.04535 0.025661 -0.110104 -0.230551
2.17229 17.22781 11.65045 0.015389 -0.039695 -0.056875
8.16233 16.19103 7.51165 -0.040323 0.077085 -0.011486
5.66950 16.43481 8.20314 0.175340 -0.071238 -0.096334
10.37037 16.71288 7.89429 -0.027493 -0.032670 -0.038777
12.68744 16.27248 7.68793 0.155119 -0.070433 0.039374
6.52342 16.14866 14.93466 0.031679 -0.048886 -0.083837
13.35614 16.93411 11.93521 0.060303 -0.101500 -0.054358
10.06620 15.74472 14.90943 0.100040 0.165580 -0.096468
12.57494 16.04963 14.18800 -0.027371 0.022177 0.109165
8.06135 15.02945 16.15045 0.339900 0.097137 -0.225973
14.27277 17.12424 9.49949 0.117728 0.049068 0.043235
-----------------------------------------------------------------------------------
total drift: 0.044527 0.069037 0.073147
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2067.3426192432 eV
energy without entropy= -2067.4152525815 energy(sigma->0) = -2067.36683036
d Force = 0.2891672E-01[ 0.126E-01, 0.452E-01] d Energy = 0.2952437E-01-0.608E-03
d Force =-0.4255289E+01[-0.322E+01,-0.529E+01] d Ewald =-0.4256151E+01 0.862E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 64( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) :-0.3101032E-01 (-0.1886809E+01)
number of electron 1023.9999492 magnetization
augmentation part 87.7815162 magnetization
free energy = -0.206737363766E+04 energy without entropy= -0.206745050683E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 64( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.6941957E-01 (-0.3498015E-01)
number of electron 1023.9999491 magnetization
augmentation part 87.7947978 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1897
0.1897
free energy = -0.206744305723E+04 energy without entropy= -0.206751281118E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 64( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.4758458E-01 (-0.1425009E-01)
number of electron 1023.9999492 magnetization
augmentation part 87.8071686 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3830
0.6160 0.1500
free energy = -0.206739547264E+04 energy without entropy= -0.206747234456E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 64( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.1554257E-02 (-0.3008386E-02)
number of electron 1023.9999491 magnetization
augmentation part 87.7854121 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5195
1.2248 0.1972 0.1363
free energy = -0.206739702690E+04 energy without entropy= -0.206747102221E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 64( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.4082827E-02 (-0.2395290E-02)
number of electron 1023.9999492 magnetization
augmentation part 87.7827510 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5524
1.5503 0.3598 0.1731 0.1263
free energy = -0.206739294407E+04 energy without entropy= -0.206746841555E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 64( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.6079378E-03 (-0.1546333E-02)
number of electron 1023.9999492 magnetization
augmentation part 87.7919273 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6603
2.0377 0.7876 0.2029 0.1518 0.1218
free energy = -0.206739233613E+04 energy without entropy= -0.206746867094E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 64( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.7057029E-03 (-0.1221137E-02)
number of electron 1023.9999492 magnetization
augmentation part 87.8043557 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6515
2.2912 0.9409 0.2377 0.1818 0.1392 0.1182
free energy = -0.206739304184E+04 energy without entropy= -0.206746737237E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 64( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.2648067E-02 (-0.4864992E-03)
number of electron 1023.9999492 magnetization
augmentation part 87.7981561 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6002
2.3353 0.9436 0.2988 0.2128 0.1575 0.1183 0.1350
free energy = -0.206739039377E+04 energy without entropy= -0.206746571766E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 64( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) : 0.4141407E-03 (-0.9904959E-04)
number of electron 1023.9999492 magnetization
augmentation part 87.7962489 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6180
2.3347 0.8795 0.8795 0.2510 0.1913 0.1580 0.1330 0.1171
free energy = -0.206738997963E+04 energy without entropy= -0.206746509383E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 64( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.3136263E-04 (-0.4115823E-04)
number of electron 1023.9999492 magnetization
augmentation part 87.7874609 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6291
2.3304 1.1399 1.1399 0.2600 0.2131 0.1765 0.1531 0.1170 0.1319
free energy = -0.206739001099E+04 energy without entropy= -0.206746520289E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 64( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) : 0.6403620E-04 (-0.3040854E-04)
number of electron 1023.9999492 magnetization
augmentation part 87.7870840 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6301
2.3469 1.2856 1.2498 0.4013 0.2603 0.1952 0.1677 0.1170 0.1455 0.1314
free energy = -0.206738994696E+04 energy without entropy= -0.206746525950E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 64( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) : 0.5974034E-05 (-0.1319200E-04)
number of electron 1023.9999492 magnetization
augmentation part 87.7924290 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6402
2.4132 1.5784 1.1567 0.6686 0.2666 0.2185 0.1923 0.1580 0.1169 0.1420
0.1307
free energy = -0.206738994098E+04 energy without entropy= -0.206746512910E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 64( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) : 0.5487957E-05 (-0.4994457E-05)
number of electron 1023.9999492 magnetization
augmentation part 87.7924290 magnetization
free energy = -0.206738993549E+04 energy without entropy= -0.206746517661E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
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E-fermi : -2.2663 XC(G=0): -2.7033 alpha+bet : -2.4308
Fermi energy: -2.2663145915
k-point 1 : 0.0000 0.0000 0.0000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.195 13.557 0.000 0.000 0.000 -0.000 -0.001 -0.000
13.557 18.027 0.000 0.000 0.000 -0.000 -0.001 -0.000
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 515.47584 515.47584 515.47584
Ewald 291340.59093-86757.71152 57016.37024 -944.47275 1691.80924 -558.88766
Hartree290470.53096-69023.14155 76727.47659 -791.27980 1577.34254 -529.02702
E(xc) -4000.61892 -4045.64668 -4058.76725 -0.44483 1.93801 -1.08155
Local ************143212.11863************ 1723.29636 -3251.20580 1091.52582
n-local -520.01580 -581.16918 -517.81399 -9.53265 -16.69393 0.32799
augment 1000.12730 1037.80868 1021.62570 8.47886 3.11831 2.88381
Kinetic 14849.28342 15620.62747 15735.97339 19.82171 -9.15836 -3.59185
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 64.8775552 -21.6383064 -27.8752718 5.8669001 -2.8499798 2.1495353
in kB 9.2642913 -3.0898756 -3.9804927 0.8377731 -0.4069673 0.3069462
external PRESSURE = 0.7313077 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 11220.00
direct lattice vectors reciprocal lattice vectors
17.000000000 0.000000000 0.000000000 0.058823529 0.000000000 0.000000000
0.000000000 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000
0.000000000 0.000000000 22.000000000 0.000000000 0.000000000 0.045454545
length of vectors
17.000000000 30.000000000 22.000000000 0.058823529 0.033333333 0.045454545
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.112E+03 -.302E+03 0.867E+02 0.112E+03 0.302E+03 -.864E+02 -.825E+00 -.899E-01 -.333E+00 -.155E-02 -.958E-02 -.127E-01
-.166E+01 0.470E+03 0.381E+02 0.160E+01 -.470E+03 -.381E+02 0.470E-01 0.222E+00 0.577E-01 0.110E-03 0.832E-03 -.126E-02
-.146E+03 -.245E+03 -.583E+02 0.147E+03 0.243E+03 0.578E+02 -.180E+01 0.172E+01 0.497E+00 0.339E-02 -.187E-01 -.163E-01
-.510E+01 -.133E+04 0.496E+03 0.509E+01 0.133E+04 -.495E+03 -.150E+00 0.245E+01 -.572E+00 0.480E-01 0.546E-02 -.257E-01
-.193E+03 -.150E+04 0.262E+03 0.191E+03 0.149E+04 -.263E+03 0.207E+01 0.764E+01 0.114E+01 0.963E-02 -.822E-02 -.372E-01
-.566E+02 -.113E+04 -.611E+02 0.576E+02 0.113E+04 0.616E+02 -.133E+01 -.187E+01 -.254E+00 0.250E-01 0.688E-02 -.616E-01
0.356E+03 -.844E+03 -.107E+04 -.350E+03 0.844E+03 0.106E+04 -.524E+01 0.244E+00 0.716E+01 0.146E-02 -.218E-01 0.230E-01
-.120E+03 -.123E+04 -.652E+03 0.119E+03 0.123E+04 0.651E+03 0.102E+01 0.796E+00 0.101E+01 -.695E-02 -.119E-01 -.308E-02
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0.433E+03 -.109E+04 0.549E+03 -.430E+03 0.110E+04 -.545E+03 -.358E+01 -.102E+01 -.412E+01 0.790E-02 -.408E-02 -.395E-01
0.186E+03 -.143E+04 0.580E+03 -.185E+03 0.142E+04 -.575E+03 -.969E+00 0.889E+01 -.544E+01 0.161E-01 0.165E-01 -.197E-01
0.256E+03 -.153E+04 -.144E+03 -.254E+03 0.152E+04 0.142E+03 -.234E+01 0.846E+01 0.186E+01 0.780E-02 0.332E-01 -.225E-01
0.507E+02 -.946E+03 0.373E+02 -.518E+02 0.950E+03 -.363E+02 0.118E+01 -.404E+01 -.104E+01 0.156E-01 -.983E-02 -.268E-01
0.338E+03 -.110E+04 -.586E+03 -.337E+03 0.110E+04 0.585E+03 -.649E+00 -.125E+01 0.563E+00 0.874E-02 -.182E-01 0.250E-01
-.182E+03 -.125E+04 -.394E+03 0.182E+03 0.124E+04 0.394E+03 0.335E+00 0.246E+01 0.171E+00 -.254E-01 0.293E-02 -.637E-01
-.184E+03 -.128E+04 0.211E+03 0.186E+03 0.127E+04 -.211E+03 -.136E+01 0.596E+00 -.232E+00 -.445E-01 0.534E-02 -.560E-01
0.517E+03 -.124E+04 -.182E+03 -.509E+03 0.124E+04 0.180E+03 -.743E+01 0.161E+01 0.144E+01 0.666E-03 -.571E-02 -.129E-01
0.523E+02 -.867E+03 0.106E+04 -.510E+02 0.868E+03 -.105E+04 -.139E+01 -.737E+00 -.625E+01 0.354E-01 0.569E-02 -.312E-02
0.222E+03 -.891E+03 0.947E+03 -.220E+03 0.894E+03 -.943E+03 -.177E+01 -.293E+01 -.482E+01 0.232E-01 -.366E-02 -.186E-01
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-.268E+03 -.993E+03 0.973E+03 0.265E+03 0.993E+03 -.966E+03 0.298E+01 -.454E+00 -.721E+01 -.311E-01 0.282E-02 -.464E-02
0.924E+02 -.929E+03 -.955E+03 -.921E+02 0.929E+03 0.954E+03 -.191E+00 0.522E-01 0.639E+00 -.448E-03 -.375E-01 0.401E-01
-.370E+03 -.134E+04 -.364E+03 0.366E+03 0.134E+04 0.360E+03 0.387E+01 0.412E+01 0.325E+01 -.715E-02 0.928E-03 -.548E-01
-.235E+03 -.892E+03 -.103E+04 0.233E+03 0.892E+03 0.103E+04 0.215E+01 0.432E+00 0.335E+01 -.462E-01 -.320E-01 0.332E-01
-.334E+03 -.103E+04 -.923E+03 0.330E+03 0.103E+04 0.917E+03 0.456E+01 0.172E+01 0.649E+01 0.256E-03 -.202E-01 0.409E-02
-.437E+02 -.592E+03 -.124E+04 0.447E+02 0.595E+03 0.123E+04 -.734E+00 -.263E+01 0.644E+01 -.183E-01 -.245E-01 0.282E-01
-.390E+03 -.131E+04 0.382E+03 0.383E+03 0.131E+04 -.380E+03 0.664E+01 0.357E+01 -.171E+01 -.188E-01 -.496E-02 -.359E-01
-----------------------------------------------------------------------------------------------
0.120E+00 -.124E+03 -.661E+01 -.324E-11 0.114E-11 0.568E-13 -.571E-01 0.125E+03 0.736E+01 -.194E-01 -.832E+00 -.668E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.83299 9.51776 5.76468 0.025007 0.017127 -0.001537
1.73571 9.72663 15.85491 -0.003658 0.009685 0.021119
0.31806 9.71777 15.85934 0.059736 -0.058165 -0.018884
2.41333 9.51741 5.78231 -0.040641 0.021154 -0.013178
0.28367 10.74231 5.98514 -0.029220 -0.004046 -0.014782
2.44624 8.50114 15.74536 -0.014697 -0.005954 -0.038420
3.85381 10.98056 15.70322 -0.009719 -0.011455 -0.064625
1.71572 8.28755 5.92553 -0.019218 -0.001592 0.010628
3.86577 8.52174 15.72561 -0.007341 -0.069752 -0.006052
1.69894 10.73992 5.95201 -0.008230 0.015600 -0.009824
0.29755 8.28670 5.93119 -0.020615 0.004137 0.016892
2.43523 10.95569 15.68297 0.019646 -0.014638 0.019426
3.81253 11.90730 6.32368 0.000779 0.033441 0.052885
1.74184 7.32439 15.35572 0.018001 0.031736 -0.013962
0.31088 12.07762 15.19602 0.033013 0.031346 0.027838
2.42911 7.13026 6.35370 -0.027111 -0.024867 0.010491
0.32110 7.31398 15.36685 0.046969 -0.012182 -0.004070
2.39454 11.90755 6.35950 0.044852 0.004738 0.037349
3.84878 7.13623 6.35511 -0.013990 -0.021876 -0.007346
1.72550 12.09478 15.21940 0.033454 -0.000433 -0.011851
0.27622 12.95675 7.07853 0.014290 -0.023215 0.006242
2.44669 6.28758 14.68195 0.028865 0.004481 0.029255
3.83158 13.21476 14.67491 0.026604 0.055693 0.016579
1.72568 6.10849 7.05349 0.021806 0.017994 -0.024558
3.86561 6.30040 14.66893 -0.003373 0.004245 0.033690
1.69174 12.94584 7.04404 0.019627 0.003926 0.053796
0.30677 6.10357 7.05089 0.015580 0.009330 -0.016649
2.42467 13.14841 14.57566 0.022748 0.010541 -0.036865
3.80785 13.81605 7.86398 -0.019345 0.001411 0.000716
1.73959 5.42599 13.79596 -0.009803 -0.035753 -0.030497
0.30623 13.97235 13.61193 -0.003524 0.041363 0.041703
2.43452 5.29426 7.98360 0.039463 -0.000048 -0.013650
0.32002 5.41693 13.80359 0.000673 -0.016854 -0.035085
2.39897 13.82344 7.90425 0.016505 -0.046923 -0.003924
3.85366 5.29837 7.98377 0.015797 0.010123 -0.016997
1.71962 13.98551 13.64254 -0.001259 0.046159 -0.017512
0.28217 14.58487 8.95486 0.023411 0.015872 0.013535
2.44329 4.81428 12.71961 0.012025 -0.009191 -0.033483
3.85197 14.76865 12.67126 0.035052 -0.042880 -0.004243
1.73064 4.72894 9.08487 0.009551 0.000102 -0.003845
3.86302 4.81574 12.71531 -0.028149 0.001089 -0.021346
1.69724 14.51829 8.94981 0.025692 -0.056387 -0.032446
0.31208 4.72928 9.08449 -0.005223 -0.034630 0.060898
2.41750 14.65061 12.60865 0.051325 0.081745 0.023029
3.84311 14.88213 10.12158 0.021081 0.074507 0.012128
1.73570 4.48089 11.52790 -0.068419 -0.003338 -0.002267
0.28497 15.07563 11.37605 -0.032649 -0.027580 0.035660
2.43918 4.45117 10.28884 -0.016598 -0.006396 0.042260
0.31522 4.47917 11.52971 0.037968 0.019299 0.011980
2.41790 14.93315 10.11088 0.030079 0.005313 -0.024207
3.85764 4.45040 10.28670 0.008350 -0.007338 0.026771
1.72465 15.08989 11.40079 0.002579 0.032850 -0.000912
8.09335 9.53409 5.76709 -0.012994 0.044665 0.014493
5.98808 9.76086 15.84077 -0.004317 -0.004366 0.053464
4.56704 9.75547 15.84468 -0.035639 -0.048544 0.026266
6.67009 9.52751 5.75522 0.004705 0.057064 0.006264
4.52984 10.74793 5.89382 0.030562 0.088029 0.002294
6.69189 8.52472 15.72090 -0.037167 -0.039885 -0.058686
8.11437 10.97821 15.71918 -0.000409 0.014819 0.110224
5.97080 8.29880 5.91731 -0.035168 0.038426 -0.020501
8.10880 8.50980 15.73274 0.037989 0.009930 -0.036889
5.95279 10.75638 5.87629 0.035815 0.036371 0.042554
4.54987 8.29364 5.91300 -0.020047 0.002287 0.021407
6.68693 10.99236 15.72764 -0.015940 0.001419 0.022951
8.08015 11.95029 6.26977 0.006415 -0.035340 0.020674
5.98799 7.35640 15.31840 0.009595 -0.019053 -0.010457
4.54478 12.16875 15.32720 0.026224 -0.035694 -0.075960
6.68125 7.14331 6.35998 -0.044623 -0.025720 0.016669
4.57005 7.35245 15.32025 0.007750 -0.018018 0.012965
6.65069 11.93659 6.26504 0.039459 0.000340 0.058798
8.09930 7.14509 6.36336 0.012215 -0.012280 0.013617
5.97560 12.18706 15.37945 0.010463 -0.076541 -0.096847
4.50987 12.95241 6.97806 0.020893 0.009574 0.034589
6.69404 6.30518 14.66445 -0.020959 -0.010541 0.045775
8.11969 13.31484 14.83575 -0.017856 -0.139701 0.035552
5.97752 6.12172 7.05925 -0.002995 -0.009385 0.009019
8.11073 6.29395 14.67493 -0.009918 -0.031434 -0.008566
5.93338 12.97410 6.92885 0.044356 0.023908 -0.000231
4.55828 6.11980 7.05744 -0.014396 -0.045974 0.013380
6.67756 13.27750 14.80928 0.027156 -0.006519 0.064440
8.06593 13.93739 7.73274 0.021222 -0.040860 0.054422
5.98810 5.44067 13.78088 0.010133 -0.014406 -0.017611
4.52517 14.25982 13.91825 0.008566 -0.040184 -0.032990
6.68497 5.29861 7.98529 0.000675 0.034919 -0.041934
4.57086 5.43723 13.78228 -0.030358 0.019288 0.010023
6.64110 13.86629 7.77397 -0.004647 0.057018 -0.000113
8.10359 5.29654 7.98281 -0.018615 0.003861 0.000837
6.00855 14.22897 13.91593 -0.005672 -0.015809 0.029377
4.52875 14.52586 8.88196 -0.022013 0.032018 0.003127
6.69458 4.81811 12.71388 -0.034420 -0.003284 -0.018872
8.09632 14.60233 12.66166 -0.063691 -0.402935 -0.141099
5.98067 4.72916 9.08447 0.036064 0.012045 -0.043382
8.11330 4.81742 12.71559 -0.004107 -0.021268 -0.033393
5.96261 14.45667 8.91389 -0.017853 -0.066345 0.054610
4.56242 4.72980 9.08260 -0.034563 -0.000687 0.009886
6.69853 14.44337 12.65230 -0.072625 0.017402 -0.058720
8.07353 14.69706 10.13530 0.070273 0.004344 0.000749
5.98574 4.48011 11.52405 -0.002039 -0.007376 -0.007151
4.57970 14.85685 11.40121 -0.008925 -0.036455 -0.018181
6.69032 4.44848 10.28727 -0.032436 -0.007529 0.017245
4.56698 4.47989 11.52288 -0.007459 0.001232 0.046187
6.67231 14.58801 10.16308 0.030534 0.038806 0.032662
8.10853 4.44810 10.28719 0.034488 0.010171 0.018160
5.98991 14.62439 11.42444 -0.019299 0.004820 -0.010068
12.34474 9.52531 5.81318 -0.039601 0.021154 -0.047391
10.23517 9.71207 15.87859 -0.022965 -0.018466 0.000170
8.81738 9.73597 15.85826 -0.022674 0.034312 0.029473
10.92611 9.53293 5.79877 -0.042873 0.040032 -0.005554
8.79535 10.76912 5.89084 -0.000435 -0.022767 0.043228
10.94072 8.47621 15.77004 0.009787 -0.000326 -0.017498
12.36905 10.91977 15.71383 0.026091 0.007328 0.090497
10.22227 8.30528 5.94184 -0.024175 0.005508 -0.023766
12.36078 8.46843 15.77420 0.008197 -0.030156 -0.002548
10.21756 10.76834 5.91729 -0.042202 -0.039113 0.036919
8.80259 8.30714 5.93441 -0.013874 0.017295 -0.018876
10.94998 10.92795 15.72093 -0.033991 0.032783 0.056261
12.34216 11.92795 6.35207 -0.009635 -0.012719 0.026012
10.23410 7.31383 15.35983 0.018283 0.004157 0.010228
8.83107 12.14708 15.37450 -0.053348 -0.018921 0.068966
10.92873 7.13776 6.36186 -0.020278 -0.010102 0.017545
8.81503 7.33305 15.34457 -0.026072 0.002997 -0.016760
10.91768 11.94165 6.32692 0.051806 -0.033892 0.015640
12.34661 7.13033 6.35762 -0.002052 -0.035943 0.049966
10.24460 12.09752 15.32835 -0.050007 -0.001820 0.019124
8.78221 13.01609 6.89282 0.026536 -0.017825 0.018744
10.94248 6.26439 14.70041 -0.020602 0.022441 0.017728
12.36621 13.10491 14.65071 -0.027305 -0.018185 -0.038741
10.22486 6.11126 7.05317 0.019242 0.021065 0.026831
12.36155 6.25513 14.70883 -0.036310 0.047119 -0.007758
10.20108 13.01442 6.93576 0.042667 -0.049243 0.001726
8.80670 6.11793 7.05607 -0.025690 0.002090 0.022892
10.96868 13.11760 14.65824 -0.043781 0.003075 0.028576
12.31979 13.92629 7.78765 0.060877 0.010212 0.001275
10.23642 5.41880 13.79695 0.027988 0.008146 -0.002419
8.82509 14.09778 13.81643 -0.091207 -0.063139 0.046640
10.93399 5.28736 7.97818 0.009261 0.033011 0.000675
8.81888 5.42978 13.79041 -0.073463 -0.024716 -0.023994
10.89541 13.93595 7.77289 0.063940 -0.016039 -0.017039
12.35350 5.28537 7.97766 -0.025030 0.010368 0.015515
10.24716 14.01539 13.77023 0.005299 0.167075 0.091041
8.73519 14.63303 8.84049 -0.004346 0.072583 0.017630
10.94331 4.80928 12.72156 -0.029191 0.000749 -0.007289
12.36184 14.56308 12.65057 -0.082091 0.112121 0.063968
10.23079 4.72593 9.08278 0.019608 0.008537 -0.011304
12.36243 4.80738 12.72443 -0.014522 -0.012934 -0.004560
10.20633 14.73771 8.79673 -0.009835 0.023976 -0.012355
8.81195 4.72641 9.08198 0.011298 0.005411 -0.011231
10.92368 14.56538 12.59723 -0.035843 -0.107385 -0.042853
12.32294 14.87548 10.13633 -0.018563 0.163514 -0.061466
10.23711 4.48155 11.52617 -0.030382 -0.006678 0.002016
8.77835 14.84189 11.38323 0.013381 -0.393663 -0.061062
10.94040 4.45340 10.28880 -0.023485 -0.014765 -0.003578
8.81865 4.47944 11.52386 -0.034927 0.015164 0.039315
10.90496 14.92125 10.09128 -0.086538 0.008338 -0.009380
12.35859 4.45478 10.29040 0.024479 -0.006456 0.006626
10.22363 14.88599 11.37590 -0.051725 -0.022201 -0.014499
16.58592 9.51577 5.81631 -0.005301 0.022537 0.015905
14.48848 9.70658 15.87516 -0.015408 -0.071299 -0.011116
13.07138 9.69743 15.87971 0.058797 -0.022730 0.060852
15.17109 9.51819 5.82128 -0.041217 0.022063 0.025724
13.04824 10.74929 5.96665 -0.015248 0.059812 0.015105
15.19485 8.47596 15.76892 0.029031 0.001075 -0.020030
16.61253 10.93400 15.66245 0.023170 -0.033828 0.012918
14.46816 8.28925 5.94109 -0.025094 -0.006002 0.022449
16.61487 8.48161 15.76400 -0.017827 -0.015523 -0.012293
14.46420 10.74484 5.99240 -0.023431 0.025985 -0.017805
13.04986 8.29513 5.94508 0.025248 -0.017097 -0.019249
15.19471 10.93182 15.68005 -0.005361 -0.001047 0.012445
16.57838 11.89953 6.43182 -0.006367 0.005510 -0.025024
14.48947 7.30347 15.37403 -0.052948 -0.012081 0.019492
13.08116 12.07385 15.29451 -0.029757 0.027929 -0.014625
15.17744 7.12314 6.35463 0.011529 0.003808 -0.004990
13.06817 7.29767 15.37797 0.004839 0.011869 -0.021690
15.16385 11.90334 6.43359 -0.013092 0.006626 -0.029016
16.59588 7.12286 6.35334 -0.016705 0.004900 0.007364
14.49708 12.08549 15.25666 0.024012 -0.004209 0.000208
13.04512 12.98170 6.98962 0.001207 0.025165 -0.013256
15.19622 6.26129 14.70673 0.006944 -0.009855 0.008989
16.60913 13.10554 14.50857 0.011397 0.049804 0.043292
14.47524 6.09848 7.04880 -0.012421 0.027996 -0.009360
16.61500 6.26630 14.70388 -0.011842 -0.006059 -0.010548
14.45843 12.97194 7.05981 0.011909 0.003070 -0.002856
13.05654 6.10117 7.04570 -0.030887 -0.015140 0.062817
15.20197 13.12114 14.55588 0.010926 -0.043047 -0.016400
16.57671 13.87266 7.92633 0.005196 0.046426 0.007203
14.48791 5.40912 13.80960 0.005230 -0.035051 -0.063467
13.07305 13.99868 13.75827 -0.013567 0.160387 0.088512
15.18572 5.28633 7.98090 -0.032366 0.010775 -0.017655
13.06867 5.40706 13.80731 -0.032267 0.010375 0.002300
15.16231 13.89227 7.90914 -0.032805 0.040512 -0.020373
16.60430 5.28909 7.98233 -0.029802 -0.007211 -0.021031
14.50683 13.99342 13.68417 -0.011000 -0.094391 -0.035272
13.01278 14.59943 8.88054 0.040591 -0.008687 -0.022891
15.19132 4.80225 12.72957 0.052041 0.006193 -0.064232
16.59852 14.66021 12.57563 -0.028501 -0.047905 0.001326
14.48162 4.72884 9.08547 -0.023554 -0.031999 0.026499
16.61207 4.80523 12.72802 -0.030275 0.003831 -0.057981
14.45503 14.64866 8.90180 0.044652 -0.008531 0.028118
13.06276 4.72778 9.08391 -0.026561 -0.001607 -0.032565
15.18716 14.64278 12.60593 0.031041 -0.080408 -0.024726
16.58504 15.07485 10.11763 -0.013144 -0.061099 0.018689
14.48497 4.47752 11.53111 -0.016437 0.031228 0.020151
13.04217 14.93908 11.42037 -0.033077 -0.064943 -0.032765
15.18829 4.45331 10.29179 0.033598 -0.009635 0.046420
13.06570 4.47998 11.52862 0.041344 0.012074 0.021724
15.13662 15.17545 10.10200 0.022755 -0.094101 0.032385
16.60787 4.45313 10.29111 -0.009282 -0.002240 0.062150
14.46656 15.07275 11.42458 0.027975 0.013351 0.007813
7.54814 17.86301 9.23083 -0.109237 0.113728 -0.215754
9.76378 18.29954 9.65986 -0.118230 -0.168882 0.051386
8.44187 16.90959 11.22649 -0.300762 0.329431 0.220495
4.22392 15.98397 15.09598 0.094335 -0.006545 0.100871
8.42743 17.00366 13.57497 0.082519 0.356600 0.013747
6.27842 18.01120 13.06686 0.131509 0.068981 -0.018388
3.47467 17.01862 9.76896 -0.063004 0.125870 0.002617
5.24240 18.67641 9.19063 -0.186217 0.071371 0.064747
4.54509 18.92702 11.48439 0.117708 -0.035432 0.118765
5.65570 16.79585 10.94548 0.102187 0.066156 -0.101526
4.01163 16.94521 13.04380 0.111133 -0.109290 0.030951
10.75757 16.66897 12.44196 -0.219227 0.069459 -0.161754
11.87798 16.94988 10.03984 0.026290 -0.113905 -0.213535
2.17861 17.23304 11.64099 0.009468 -0.037494 -0.045857
8.16225 16.19214 7.51290 -0.060719 0.076962 -0.011676
5.66969 16.44281 8.20163 0.182392 -0.075614 -0.101632
10.36900 16.71536 7.89241 -0.020549 -0.039632 -0.019126
12.68361 16.26523 7.68184 0.152599 -0.061285 0.043311
6.53401 16.14519 14.92942 0.053568 -0.029693 -0.120481
13.35570 16.93329 11.93127 0.076794 -0.112639 -0.046489
10.08706 15.75669 14.91003 0.109413 0.193129 -0.147536
12.57931 16.04899 14.18772 -0.016522 0.034078 0.101164
8.08775 15.04939 16.14090 0.327452 0.062156 -0.285799
14.27552 17.11685 9.49376 0.127346 0.055669 0.035689
-----------------------------------------------------------------------------------
total drift: 0.043829 0.055141 0.078146
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2067.3899354943 eV
energy without entropy= -2067.4651766145 energy(sigma->0) = -2067.41501587
d Force = 0.4705436E-01[ 0.432E-01, 0.509E-01] d Energy = 0.4731625E-01-0.262E-03
d Force = 0.4847402E+01[ 0.528E+01, 0.441E+01] d Ewald = 0.4846922E+01 0.480E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.047316 1 .order -0.047054 -0.050877 -0.043232
(g-gl).g = 0.104E+00 g.g = 0.139E+00 gl.gl = 0.111E+00
g(Force) = 0.139E+00 g(Stress)= 0.000E+00 ortho = 0.258E-01
gamma = 0.93197
trial = 0.31231
opt step = 1.24924 (harmonic = 2.07837) maximal distance =0.10559730
next E = -2067.464070 (d E = -0.12145)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 65( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) : 0.7168996E-01 (-0.1705454E+02)
number of electron 1023.9999541 magnetization
augmentation part 87.7454131 magnetization
free energy = -0.206731825102E+04 energy without entropy= -0.206739572184E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 65( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.6169903E+00 (-0.3194111E+00)
number of electron 1023.9999544 magnetization
augmentation part 87.7961802 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1986
0.1986
free energy = -0.206793524136E+04 energy without entropy= -0.206800177543E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 65( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.4110604E+00 (-0.1115934E+00)
number of electron 1023.9999542 magnetization
augmentation part 87.8360329 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3928
0.6243 0.1614
free energy = -0.206752418096E+04 energy without entropy= -0.206760148515E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 65( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.2514099E-02 (-0.1998023E-01)
number of electron 1023.9999541 magnetization
augmentation part 87.7385164 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5082
1.1496 0.2223 0.1526
free energy = -0.206752669506E+04 energy without entropy= -0.206759769846E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 65( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.2903013E-01 (-0.1414585E-01)
number of electron 1023.9999542 magnetization
augmentation part 87.7706562 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5651
1.4828 0.4442 0.1908 0.1425
free energy = -0.206749766493E+04 energy without entropy= -0.206757353153E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 65( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.2092316E-02 (-0.1018052E-01)
number of electron 1023.9999542 magnetization
augmentation part 87.7935546 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6854
1.9952 0.8896 0.2306 0.1719 0.1397
free energy = -0.206749557261E+04 energy without entropy= -0.206757375746E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 65( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.9340245E-02 (-0.1207572E-01)
number of electron 1023.9999542 magnetization
augmentation part 87.8074635 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6627
2.2580 0.9850 0.2630 0.1894 0.1490 0.1318
free energy = -0.206750491286E+04 energy without entropy= -0.206757622229E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 65( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.2533024E-01 (-0.5197903E-02)
number of electron 1023.9999542 magnetization
augmentation part 87.7968293 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6082
2.2939 0.9815 0.3026 0.2285 0.1731 0.1329 0.1448
free energy = -0.206747958261E+04 energy without entropy= -0.206755685613E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 65( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.2408525E-02 (-0.7774974E-03)
number of electron 1023.9999542 magnetization
augmentation part 87.7938770 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6392
2.3120 0.9591 0.9591 0.2636 0.1940 0.1619 0.1410 0.1232
free energy = -0.206747717409E+04 energy without entropy= -0.206755155990E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 65( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.2124294E-03 (-0.4181707E-03)
number of electron 1023.9999542 magnetization
augmentation part 87.7663769 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6342
2.3342 1.1447 1.1447 0.2647 0.2210 0.1823 0.1565 0.1383 0.1215
free energy = -0.206747738652E+04 energy without entropy= -0.206755374267E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 65( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.7377785E-03 (-0.2732148E-03)
number of electron 1023.9999542 magnetization
augmentation part 87.7691089 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6408
2.3628 1.2663 1.2663 0.4665 0.2687 0.1971 0.1737 0.1481 0.1380 0.1208
free energy = -0.206747664874E+04 energy without entropy= -0.206755230287E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 65( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) : 0.4959031E-04 (-0.8658787E-04)
number of electron 1023.9999542 magnetization
augmentation part 87.7856185 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6516
2.3952 1.6069 1.1478 0.7576 0.2696 0.2294 0.1939 0.1644 0.1464 0.1364
0.1204
free energy = -0.206747659915E+04 energy without entropy= -0.206755183131E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 65( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) : 0.6308455E-04 (-0.3796281E-04)
number of electron 1023.9999542 magnetization
augmentation part 87.7923819 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6498
2.4206 1.7945 1.0911 0.9298 0.3375 0.2701 0.2091 0.1816 0.1627 0.1204
0.1365 0.1438
free energy = -0.206747653607E+04 energy without entropy= -0.206755196405E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 65( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) : 0.2220875E-04 (-0.1673662E-04)
number of electron 1023.9999542 magnetization
augmentation part 87.7868671 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6378
2.4568 1.8062 1.0516 1.0516 0.4733 0.2777 0.2421 0.1966 0.1751 0.1607
0.1204 0.1359 0.1432
free energy = -0.206747651386E+04 energy without entropy= -0.206755167440E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 65( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.1497047E-04 (-0.5473242E-05)
number of electron 1023.9999542 magnetization
augmentation part 87.7823392 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6416
2.4936 1.8090 1.0714 1.0714 0.7625 0.3613 0.2666 0.2231 0.1960 0.1704
0.1204 0.1577 0.1429 0.1361
free energy = -0.206747649889E+04 energy without entropy= -0.206755191709E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 65( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.1109849E-04 (-0.2284978E-05)
number of electron 1023.9999542 magnetization
augmentation part 87.7824677 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6574
2.5637 1.8232 1.2397 1.2397 0.9497 0.4134 0.2735 0.2436 0.2048 0.1832
0.1718 0.1204 0.1562 0.1359 0.1429
free energy = -0.206747650998E+04 energy without entropy= -0.206755192688E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 65( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.7678849E-05 (-0.1195626E-05)
number of electron 1023.9999542 magnetization
augmentation part 87.7824677 magnetization
free energy = -0.206747651766E+04 energy without entropy= -0.206755188134E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 1.2511
(the norm of the test charge is 1.0000)
1 -57.8237 2 -57.7940 3 -57.7885 4 -57.8044 5 -57.8043
6 -57.7793 7 -57.7993 8 -57.8272 9 -57.7965 10 -57.8321
11 -57.8255 12 -57.7594 13 -57.8401 14 -57.8018 15 -57.7742
16 -57.8282 17 -57.8064 18 -57.8165 19 -57.8348 20 -57.7838
21 -57.8078 22 -57.8118 23 -57.8892 24 -57.8157 25 -57.8040
26 -57.8102 27 -57.8066 28 -57.7786 29 -57.9234 30 -57.8038
31 -57.8891 32 -57.8280 33 -57.8041 34 -57.8326 35 -57.8259
36 -57.7984 37 -57.9362 38 -57.8048 39 -58.2801 40 -57.8263
41 -57.8128 42 -57.9351 43 -57.8208 44 -58.1539 45 -58.5201
46 -57.8200 47 -58.0643 48 -57.7981 49 -57.8255 50 -58.2918
51 -57.8128 52 -58.1505 53 -57.8387 54 -57.8056 55 -57.8056
56 -57.8147 57 -57.8441 58 -57.7774 59 -57.9072 60 -57.8365
61 -57.8189 62 -57.8618 63 -57.8347 64 -57.8304 65 -57.9228
66 -57.8004 67 -57.7987 68 -57.8277 69 -57.7818 70 -57.8946
71 -57.8323 72 -57.8753 73 -57.8365 74 -57.8155 75 -58.3064
76 -57.8181 77 -57.8224 78 -57.9339 79 -57.8002 80 -58.1599
81 -58.2449 82 -57.8055 83 -58.0594 84 -57.8292 85 -57.7855
86 -58.2457 87 -57.8315 88 -58.2224 89 -58.2852 90 -57.8186
91 -58.3997 92 -57.8310 93 -57.8273 94 -58.3630 95 -57.8222
96 -58.0964 97 -58.4249 98 -57.8239 99 -58.6036 100 -57.8057
101 -57.8238 102 -58.4631 103 -57.8238 104 -58.4223 105 -57.7959
106 -57.8850 107 -57.8706 108 -57.8029 109 -57.8591 110 -57.8342
111 -57.8868 112 -57.8401 113 -57.8495 114 -57.8516 115 -57.8403
116 -57.9042 117 -57.8636 118 -57.8485 119 -57.9395 120 -57.8237
121 -57.8324 122 -57.8794 123 -57.8290 124 -57.9520 125 -57.8797
126 -57.8454 127 -58.0004 128 -57.8215 129 -57.8539 130 -57.8548
131 -57.8051 132 -58.0861 133 -58.2266 134 -57.8285 135 -58.7975
136 -57.8382 137 -57.8058 138 -58.1684 139 -57.8343 140 -58.4615
141 -58.3635 142 -57.8342 143 -58.5653 144 -57.8359 145 -57.8412
146 -58.4189 147 -57.8281 148 -58.6258 149 -58.5305 150 -57.8314
151 -58.4704 152 -57.8125 153 -57.8358 154 -58.5738 155 -57.8236
156 -58.6319 157 -57.7994 158 -57.8432 159 -57.8496 160 -57.7923
161 -57.8146 162 -57.8101 163 -57.7880 164 -57.8270 165 -57.7997
166 -57.8342 167 -57.8249 168 -57.8321 169 -57.8271 170 -57.8438
171 -57.8453 172 -57.8210 173 -57.8481 174 -57.8368 175 -57.8307
176 -57.8232 177 -57.8403 178 -57.8331 179 -57.8258 180 -57.8147
181 -57.8272 182 -57.8513 183 -57.8089 184 -57.8644 185 -57.9158
186 -57.8304 187 -58.2847 188 -57.8323 189 -57.8244 190 -57.8975
191 -57.8306 192 -58.0423 193 -58.3611 194 -57.8253 195 -57.9374
196 -57.8330 197 -57.8285 198 -58.3893 199 -57.8274 200 -58.0896
201 -57.9668 202 -57.8351 203 -58.4660 204 -57.8086 205 -57.8338
206 -58.2043 207 -57.8156 208 -58.3401 209 -70.8009 210 -70.4940
211 -70.7899 212 -70.2556 213 -70.6087 214 -70.4160 215 -70.7790
216 -70.6709 217 -70.3171 218 -71.1427 219 -71.0393 220 -70.4879
221 -70.9261 222 -70.3764 223 -70.5154 224 -70.3597 225 -70.7994
226 -70.2576 227 -70.9122 228 -70.4678 229 -70.6003 230 -70.1499
231 -70.4585 232 -70.0298
E-fermi : -2.2682 XC(G=0): -2.7030 alpha+bet : -2.4308
Fermi energy: -2.2681723494
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2617 2.00000
2 -21.9398 2.00000
3 -21.9342 2.00000
4 -21.8566 2.00000
5 -21.7338 2.00000
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19 -20.7501 2.00000
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22 -20.6605 2.00000
23 -20.6445 2.00000
24 -20.4478 2.00000
25 -20.4461 2.00000
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219 -9.9563 2.00000
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239 -9.4827 2.00000
240 -9.4690 2.00000
241 -9.4404 2.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
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-----------------------------------------------------------------------------------------------
0.354E+00 -.125E+03 -.597E+01 0.335E-11 0.909E-12 -.682E-12 -.198E+00 0.125E+03 0.580E+01 -.118E+00 0.331E-01 0.249E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.82806 9.51750 5.77031 0.076747 0.005636 -0.022082
1.73278 9.72629 15.85257 0.083856 -0.067033 0.040856
0.31741 9.71632 15.85664 -0.098202 0.022593 -0.008679
2.41007 9.51651 5.78824 -0.055933 0.054304 -0.006585
0.27909 10.73995 5.99256 0.058664 0.027552 -0.022470
2.44399 8.49830 15.74667 -0.054735 0.175051 0.002250
3.84817 10.98088 15.70085 0.066767 -0.161923 -0.067534
1.71450 8.28671 5.93090 -0.120564 -0.033267 0.012592
3.86195 8.52086 15.72732 0.110535 -0.154103 -0.032508
1.69571 10.73917 5.95729 -0.066553 0.065374 0.022560
0.29432 8.28624 5.93552 0.059020 -0.099952 0.043877
2.43288 10.95486 15.68091 -0.101030 0.053738 -0.022251
3.80947 11.90953 6.32674 -0.035305 0.046725 0.092738
1.73813 7.32484 15.36006 0.211900 -0.071186 -0.080768
0.31052 12.07838 15.19462 -0.044672 0.048830 -0.011998
2.42635 7.12699 6.35768 0.075246 0.086240 -0.062422
0.32246 7.31523 15.37041 -0.235094 -0.103456 -0.049243
2.38953 11.91013 6.36463 0.148182 -0.110023 -0.010229
3.84854 7.13301 6.35724 -0.136635 0.002502 -0.001222
1.72348 12.09523 15.21273 0.112116 -0.097561 0.035743
0.27270 12.95699 7.08148 0.022894 -0.034114 -0.011531
2.44611 6.28979 14.68340 -0.049375 -0.041007 -0.003237
3.82910 13.20984 14.66275 0.080895 0.031848 0.050680
1.72345 6.10640 7.05375 0.168320 -0.087732 0.064833
3.86607 6.30332 14.66825 -0.124072 -0.106599 -0.014009
1.68860 12.94653 7.04990 -0.040392 -0.024748 0.007936
0.30821 6.09941 7.05229 -0.168163 0.051859 -0.050268
2.42373 13.14531 14.56606 0.004856 0.039876 -0.003409
3.80407 13.82068 7.86514 0.042560 0.044216 0.023819
1.73744 5.42726 13.79671 0.163399 -0.063112 -0.074808
0.30643 13.98019 13.61237 -0.042489 -0.053408 0.137980
2.43649 5.29156 7.98317 -0.074046 -0.005686 0.014479
0.32008 5.41400 13.80341 -0.155324 0.131050 0.127366
2.39569 13.82374 7.90746 0.028021 -0.019820 0.024662
3.85490 5.29650 7.98389 -0.019805 -0.061161 0.064819
1.72069 13.99211 13.64137 -0.107543 0.033275 -0.008067
0.27617 14.58667 8.95276 0.125287 0.050643 0.150041
2.44333 4.81406 12.71909 -0.083424 0.034027 0.036984
3.84943 14.77195 12.66741 0.049148 -0.044939 0.010851
1.73070 4.72671 9.08580 0.112440 0.006802 0.019945
3.86193 4.81556 12.71469 0.025981 0.032517 0.008035
1.69292 14.51629 8.95302 -0.016939 -0.007554 -0.027469
0.31385 4.72687 9.08703 -0.219454 0.007862 0.003154
2.41504 14.66154 12.61023 0.072528 0.052126 -0.053678
3.84094 14.89200 10.11955 -0.028881 0.061379 0.055766
1.73288 4.48152 11.52798 0.156681 0.000272 0.076312
0.28165 15.07825 11.37895 -0.040566 0.024755 -0.106240
2.44051 4.45076 10.29195 -0.123104 0.001096 -0.106716
0.31766 4.48045 11.53278 -0.269229 0.001227 -0.026428
2.41468 14.93239 10.11303 -0.043119 0.039403 -0.039421
3.85810 4.44937 10.28629 0.033161 -0.023925 0.139127
1.71937 15.09929 11.40113 0.129383 0.012894 0.052170
8.08814 9.53599 5.76096 0.033756 0.094130 0.025009
5.98628 9.76189 15.83535 -0.098386 -0.258122 0.095200
4.56281 9.75422 15.84375 0.025567 0.029639 0.014229
6.66561 9.52970 5.75244 -0.024561 0.021199 0.022487
4.52479 10.74800 5.89698 0.037344 0.129823 0.017158
6.68890 8.52269 15.71487 0.086304 0.055773 -0.009016
8.11164 10.98000 15.71780 -0.028498 -0.105983 0.181321
5.96777 8.29949 5.91697 -0.068613 0.016551 -0.001580
8.10976 8.51024 15.72759 -0.175086 -0.063723 -0.062842
5.94733 10.75837 5.87639 0.056174 0.074881 0.068947
4.54512 8.29293 5.91520 0.079335 0.000301 0.035096
6.68528 10.98932 15.72658 -0.075297 0.058786 -0.019958
8.07434 11.95345 6.26724 0.004867 -0.055977 0.025591
5.98693 7.35263 15.31757 -0.079324 0.081955 0.017339
4.53938 12.16267 15.31524 -0.001416 -0.001560 -0.070471
6.67935 7.14279 6.36073 0.002600 0.052362 -0.018442
4.56851 7.34972 15.32136 0.035639 0.143230 0.079315
6.64466 11.94050 6.26742 0.084620 -0.088681 0.023718
8.09892 7.14721 6.36307 -0.045851 -0.017492 0.016979
5.96848 12.17630 15.36942 0.092710 0.024391 -0.134226
4.50821 12.95618 6.98142 -0.050744 -0.026745 0.016195
6.68950 6.30389 14.66268 0.312589 -0.026656 0.059628
8.11176 13.31622 14.84948 -0.055493 -0.170779 -0.065138
5.97831 6.12093 7.06004 -0.085812 -0.020398 0.010283
8.11157 6.29097 14.67323 -0.263262 0.012412 0.023094
5.93117 12.97816 6.93349 0.025767 0.046204 -0.015337
4.55758 6.11690 7.05967 0.087268 0.028420 -0.068208
6.66787 13.25857 14.79042 0.160885 0.100252 0.206088
8.06529 13.93842 7.73733 -0.014757 -0.011179 0.065198
5.98946 5.44201 13.77797 -0.208755 -0.034967 0.010914
4.52315 14.25937 13.91302 -0.002341 -0.012509 -0.008801
6.68488 5.29695 7.98467 0.138622 0.049242 -0.070023
4.56969 5.44025 13.78072 0.018034 -0.025710 -0.030894
6.63963 13.87531 7.77321 0.000527 0.072869 0.080699
8.10553 5.29517 7.98124 -0.102430 0.007754 0.023452
6.00536 14.22109 13.91162 -0.018279 -0.102934 0.160567
4.52380 14.54280 8.87750 0.083825 -0.021682 -0.043113
6.69362 4.81836 12.71455 0.148223 -0.068750 -0.166507
8.09591 14.55561 12.65650 -0.080463 -0.554197 -0.123164
5.98386 4.72714 9.08327 -0.111395 -0.022263 0.035054
8.11583 4.81574 12.71381 -0.239720 -0.023338 0.007191
5.96111 14.47962 8.91021 -0.046721 -0.087080 0.065859
4.56332 4.72682 9.08410 0.027710 0.038691 -0.091654
6.69847 14.43935 12.65534 -0.068160 -0.004309 -0.272195
8.07534 14.71986 10.13929 0.086706 -0.084278 0.079740
5.98833 4.47851 11.52236 -0.151682 0.012292 0.100567
4.57837 14.86209 11.39892 -0.020282 -0.098061 0.036989
6.69137 4.44632 10.28713 0.084404 -0.004523 -0.034046
4.56736 4.47898 11.52338 0.052469 -0.007810 -0.007772
6.66947 14.60747 10.16586 0.006058 0.055463 -0.094287
8.11213 4.44578 10.28700 -0.143738 0.000597 0.038584
5.98839 14.62291 11.42517 -0.057327 0.059393 -0.004019
12.34052 9.52537 5.81195 0.071102 0.150439 -0.041331
10.23336 9.71285 15.87343 -0.096074 -0.008798 0.019995
8.81374 9.73659 15.85274 0.123575 0.036141 0.038958
10.92259 9.53658 5.79308 -0.109496 -0.021724 0.013180
8.78997 10.77261 5.88191 -0.038024 -0.003489 0.074213
10.93870 8.47597 15.76416 -0.031703 0.020341 -0.020093
12.36636 10.92073 15.72305 0.042656 0.087597 0.029197
10.21862 8.30767 5.94014 0.046547 0.038058 -0.020805
12.35740 8.46619 15.76768 0.025831 0.138426 0.067308
10.21172 10.77349 5.90762 0.012432 -0.126121 0.033240
8.79904 8.31051 5.93160 -0.004735 -0.045338 -0.006197
10.94484 10.93246 15.72662 0.051922 -0.029575 0.071593
12.33463 11.93204 6.34307 0.220188 0.004637 0.058755
10.23328 7.31235 15.35711 -0.085752 0.064947 0.040092
8.82523 12.14984 15.38588 -0.030712 0.037119 0.068348
10.92688 7.14002 6.36353 -0.012002 -0.021631 0.020987
8.81325 7.33056 15.34229 0.058808 0.054851 -0.007151
10.91263 11.94535 6.31742 -0.046899 0.016157 0.049523
12.34539 7.12856 6.36125 0.003596 0.138969 -0.040216
10.23828 12.10469 15.34440 0.120378 0.043695 -0.041905
8.77691 13.01718 6.89389 0.065641 -0.025105 0.023055
10.93968 6.26353 14.70115 0.101491 -0.101422 -0.074950
12.36614 13.10335 14.65762 -0.070962 0.008825 -0.009115
10.22481 6.11160 7.05400 0.012342 0.090163 -0.042460
12.35992 6.25334 14.71016 -0.016149 0.010375 -0.066668
10.19548 13.01650 6.93138 0.162553 0.031416 0.073084
8.80748 6.11968 7.05490 -0.071604 -0.045688 0.079604
10.96813 13.12726 14.67620 -0.149379 -0.045977 0.043087
12.31718 13.93368 7.78251 0.061600 -0.094774 -0.087446
10.23593 5.41481 13.79627 -0.019734 0.056479 0.054909
8.81682 14.08740 13.82103 -0.141710 -0.074657 0.205607
10.93486 5.28630 7.97509 -0.040663 -0.035814 0.128007
8.81616 5.42716 13.78909 0.131747 -0.032081 -0.015826
10.89346 13.94025 7.77051 -0.077624 -0.082713 -0.111142
12.35250 5.28323 7.97650 0.038767 0.009869 0.030319
10.24331 14.02937 13.78804 0.059061 0.149155 0.108295
8.73575 14.63998 8.84302 -0.019626 0.126997 -0.110370
10.94404 4.80488 12.72223 -0.042673 0.016414 0.019466
12.35915 14.55681 12.65459 -0.080311 0.071318 0.034427
10.23326 4.72319 9.08203 -0.096185 0.032485 -0.040134
12.36217 4.80267 12.72605 0.044627 -0.021862 -0.035175
10.20709 14.74380 8.79550 -0.044847 -0.009362 0.043792
8.81148 4.72289 9.08246 0.187128 0.057566 -0.128037
10.92063 14.55071 12.60142 0.063294 0.035303 0.015118
12.32121 14.86768 10.13588 0.046063 0.147580 0.092793
10.24006 4.47902 11.52659 -0.185295 -0.016299 -0.011930
8.78633 14.79372 11.39263 -0.119283 -0.359216 -0.166944
10.94069 4.45190 10.28919 0.044247 -0.015886 -0.032241
8.81911 4.47760 11.52369 0.121832 -0.002392 0.024552
10.90502 14.91136 10.09480 -0.087614 0.063980 -0.074955
12.35898 4.45429 10.29092 0.084288 -0.014573 0.031817
10.22662 14.86846 11.38036 -0.093416 -0.093647 0.001738
16.58189 9.51360 5.82269 0.062056 0.100758 0.022453
14.48564 9.70487 15.87326 0.011842 -0.055287 -0.003060
13.06720 9.69591 15.87799 0.095694 0.006477 0.074881
15.16917 9.51916 5.82718 -0.113669 -0.164754 -0.001936
13.04664 10.75224 5.96327 -0.228903 -0.063017 0.006471
15.19255 8.47271 15.76930 -0.105117 0.091872 -0.029067
16.61125 10.93451 15.66132 0.073809 -0.083961 0.009138
14.46683 8.28851 5.94277 -0.009647 0.007012 0.044758
16.61012 8.48131 15.76459 0.158225 -0.040867 -0.018532
14.45999 10.74128 5.99517 0.054098 0.247476 0.004494
13.04838 8.29663 5.94778 -0.033507 -0.130779 -0.000037
15.19372 10.93140 15.67980 -0.002779 -0.118817 0.054855
16.57483 11.89912 6.43722 -0.057764 -0.040973 -0.057742
14.48255 7.30194 15.37400 0.266114 0.007393 0.022667
13.08342 12.07618 15.30540 -0.218488 -0.092314 -0.019557
15.17663 7.12029 6.35451 -0.055382 -0.034891 0.055297
13.06680 7.29962 15.37635 -0.166571 -0.180157 -0.095636
15.15928 11.90253 6.43394 -0.001003 0.051465 0.005277
16.59548 7.11862 6.35593 -0.035290 0.089362 -0.038606
14.49670 12.08431 15.26030 0.052217 0.030728 0.001341
13.03973 12.98668 6.98035 -0.058643 0.007719 -0.003156
15.19525 6.26171 14.70804 -0.091163 -0.093820 -0.054001
16.60797 13.10691 14.50781 0.096724 0.079580 0.032309
14.47171 6.09504 7.05097 0.203804 0.126475 -0.091725
16.61414 6.26616 14.70660 0.055664 -0.023850 -0.048672
14.45168 12.97581 7.05464 0.109355 -0.031247 -0.007922
13.05644 6.09941 7.04619 -0.136949 -0.041749 0.091492
15.20122 13.11827 14.55921 0.025738 0.070523 -0.106577
16.57215 13.87512 7.92293 -0.088136 0.091376 0.074946
14.48655 5.40611 13.80825 0.117359 0.062490 0.077980
13.07226 13.98663 13.75620 0.023342 0.264695 0.154373
15.18718 5.28536 7.98268 -0.266975 -0.024803 0.014761
13.06854 5.40162 13.80795 -0.112957 0.102718 0.086106
15.15667 13.89727 7.90419 -0.007258 0.026250 -0.027797
16.60134 5.28763 7.98202 0.231403 -0.097871 0.124701
14.50642 13.99059 13.68586 -0.037672 -0.130489 -0.005036
13.00861 14.59347 8.88130 0.071114 0.028238 -0.009740
15.19334 4.80118 12.73080 -0.177019 -0.003353 -0.040518
16.59845 14.66813 12.57793 -0.147522 -0.098409 0.076775
14.47958 4.72732 9.08764 0.184622 -0.025475 0.051049
16.60791 4.80510 12.73050 0.306821 -0.030778 -0.134863
14.44908 14.65410 8.90007 0.167923 -0.026464 0.044904
13.06294 4.72705 9.08400 -0.104886 -0.015777 -0.004067
15.18565 14.64485 12.61011 0.089956 -0.104585 -0.042565
16.58320 15.07875 10.12035 -0.098891 -0.149367 -0.067884
14.48456 4.47591 11.53470 0.107202 0.009666 -0.064154
13.04104 14.93081 11.42412 -0.084216 -0.040468 -0.139197
15.19025 4.45108 10.29594 -0.209879 0.023661 -0.052374
13.06846 4.47740 11.53013 -0.132431 0.016875 0.004376
15.13265 15.17134 10.10632 0.078938 -0.108937 -0.020308
16.60543 4.45255 10.29489 0.262715 0.011157 0.005180
14.46541 15.06627 11.42752 -0.035725 0.011094 0.025374
7.54871 17.85661 9.24620 -0.026248 0.085964 -0.186004
9.76056 18.27815 9.69325 -0.150625 -0.200906 0.030016
8.44503 16.84723 11.22609 -0.329778 0.566549 0.190313
4.24831 16.00187 15.08465 0.082098 -0.049509 0.131566
8.47083 17.07111 13.57569 0.121855 0.436093 0.103133
6.30957 17.99294 13.06321 0.141867 0.070639 -0.010723
3.48954 17.02345 9.76476 -0.071820 0.143282 -0.086585
5.25325 18.69670 9.21183 -0.221352 0.046872 0.016570
4.57444 18.93553 11.51469 0.110078 -0.009942 0.087732
5.66808 16.79226 10.94529 0.080689 0.042745 -0.060062
4.01845 16.94835 13.03508 0.148948 -0.063889 0.100045
10.77165 16.66734 12.43777 -0.245146 -0.000788 -0.194973
11.88856 16.93970 10.02331 0.008441 -0.114567 -0.168237
2.19758 17.24873 11.61259 0.018497 -0.033136 0.017496
8.16204 16.19546 7.51667 -0.122446 0.075894 -0.015429
5.67029 16.46679 8.19712 0.202985 -0.082534 -0.116095
10.36491 16.72280 7.88675 0.015221 -0.063668 0.035083
12.67212 16.24347 7.66355 0.146408 -0.024336 0.047445
6.56579 16.13477 14.91370 0.075213 0.089000 -0.229498
13.35440 16.93083 11.91945 0.125020 -0.148177 -0.024234
10.14966 15.79260 14.91184 0.118174 0.242033 -0.310590
12.59241 16.04705 14.18688 0.019479 0.067389 0.064277
8.16695 15.10922 16.11227 0.211230 -0.105982 -0.449692
14.28377 17.09469 9.47656 0.146120 0.067755 0.010154
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total drift: 0.038019 0.056269 0.075176
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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2067.4765176635 eV
energy without entropy= -2067.5518813380 energy(sigma->0) = -2067.50163889
d Force = 0.8281196E-01[ 0.359E-01, 0.130E+00] d Energy = 0.8658217E-01-0.377E-02
d Force = 0.1978030E+02[ 0.237E+02, 0.158E+02] d Ewald = 0.1977209E+02 0.821E-02
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--------------------------------------- Iteration 66( 1) ---------------------------------------