vasp.6.4.1 05Apr23 (build Apr 16 2023 22:14:57) gamma-only
MD_VERSION_INFO: Compiled 2023-04-16T20:44:05-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/gam from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.12.01 16:19:18
running 4 mpi-ranks, on 1 nodes
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = MT from job 1251 (LKU-53)
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 100
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
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 = 1.11 0.77 0.73 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
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 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 O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
-----------------------------------------------------------------------------
| |
| ----> 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 Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: MT from job 1251 (LKU-53)
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 0.040 0.086 0.995- 218 1.47 137 1.68 71 1.95 70 1.99
2 0.263 0.086 0.384- 129 1.65 159 1.67 147 1.69 73 1.93
3 0.984 0.276 0.040- 217 1.47 229 1.62 138 1.65 71 1.88
4 0.311 0.240 0.295- 130 1.67 129 1.68 107 1.84 72 1.87
5 0.099 0.106 0.525- 131 1.65 132 1.65 134 1.66 73 1.93
6 0.281 0.105 0.785- 133 1.64 165 1.64 153 1.64 108 1.84
7 0.096 0.272 0.619- 134 1.65 142 1.65 136 1.65 194 1.68
8 0.270 0.269 0.699- 133 1.65 135 1.65 136 1.70 74 1.88
9 0.018 0.460 0.991- 221 1.48 138 1.75 81 1.89 75 1.90
10 0.253 0.416 0.359- 139 1.68 72 1.89 77 1.93 90 1.94
11 0.068 0.597 0.130- 200 1.68 76 1.93 82 1.94 75 1.94
12 0.245 0.553 0.219- 219 1.48 140 1.64 139 1.67 76 1.92
13 0.086 0.376 0.463- 142 1.63 141 1.65 144 1.67 77 1.88
14 0.289 0.399 0.841- 143 1.68 135 1.69 109 1.86 91 1.97
15 0.296 0.582 0.808- 143 1.73 110 1.90 79 1.94 80 1.97
16 0.081 0.773 0.003- 155 1.73 146 1.77 82 1.93 85 1.94
17 0.262 0.803 0.411- 150 1.69 145 1.69 184 1.70 124 1.85
18 0.098 0.926 0.128- 236 1.49 146 1.67 149 1.78 70 1.97
19 0.241 0.932 0.271- 147 1.64 145 1.65 149 1.68 148 1.70
20 0.086 0.851 0.465- 152 1.64 151 1.68 150 1.70 111 1.85
21 0.258 0.759 0.862- 189 1.65 79 1.96 83 1.99 85 2.01
22 0.094 0.944 0.625- 132 1.65 213 1.66 152 1.67 84 1.87
23 0.271 0.925 0.722- 153 1.66 154 1.67 84 1.88 83 1.94
24 0.403 0.123 0.915- 224 1.50 223 1.50 165 1.65 88 1.85
25 0.582 0.093 0.381- 158 1.66 156 1.68 180 1.70 97 1.94
26 0.412 0.305 0.172- 166 1.66 130 1.67 157 1.68 112 1.84
27 0.568 0.237 0.249- 225 1.49 157 1.66 156 1.69 86 1.91
28 0.424 0.085 0.492- 162 1.63 160 1.64 158 1.67 159 1.68
29 0.576 0.119 0.853- 161 1.64 187 1.67 196 1.73 88 1.86
30 0.439 0.253 0.583- 164 1.64 162 1.67 172 1.69 74 1.92
31 0.572 0.255 0.725- 163 1.57 161 1.74 164 1.75 87 1.95
32 0.421 0.408 0.019- 177 1.65 168 1.66 166 1.70 91 1.98
33 0.582 0.428 0.330- 202 1.65 171 1.65 167 1.67 86 1.91
34 0.408 0.577 0.118- 178 1.61 140 1.66 168 1.69 170 1.70
35 0.568 0.593 0.227- 170 1.65 167 1.68 169 1.68 89 2.15
36 0.446 0.400 0.461- 171 1.66 172 1.67 125 1.85 90 1.94
37 0.445 0.651 0.660- 226 1.48 176 1.66 80 1.94 92 1.96
38 0.599 0.663 0.750- 174 1.63 173 1.64 176 1.65 175 1.66
39 0.419 0.711 0.968- 227 1.52 189 1.75 113 1.92 178 1.92 93 2.06
40 0.597 0.772 0.384- 179 1.70 183 1.73 209 1.76 89 2.06
41 0.415 0.931 0.194- 148 1.58 182 1.58 114 1.80
42 0.583 0.932 0.274- 180 1.64 179 1.65 181 1.66 182 1.71
43 0.436 0.795 0.503- 186 1.65 184 1.73 183 1.73 92 1.94
44 0.597 0.804 0.862- 185 1.66 216 1.68 174 1.69 93 1.84
45 0.429 0.941 0.618- 154 1.64 188 1.64 160 1.65 186 1.65
46 0.559 0.962 0.759- 228 1.47 187 1.64 185 1.64 188 1.65
47 0.719 0.067 0.975- 196 1.65 190 1.67 191 1.71 100 1.87
48 0.931 0.077 0.439- 131 1.67 115 1.86 96 1.87 94 1.91
49 0.821 0.190 0.087- 191 1.62 116 1.83 95 1.89
50 0.897 0.174 0.271- 192 1.66 127 1.86 94 1.88 95 1.96
51 0.753 0.105 0.523- 193 1.66 96 1.91 98 1.93 97 1.99
52 0.901 0.009 0.908- 212 1.68 137 1.69 117 1.86 100 1.89
53 0.760 0.226 0.667- 193 1.66 195 1.74 118 1.86 87 1.88
54 0.927 0.293 0.715- 230 1.49 195 1.67 194 1.71 99 1.99
55 0.774 0.468 0.989- 198 1.64 207 1.64 197 1.64 206 1.64
56 0.991 0.322 0.325- 192 1.64 201 1.65 141 1.66 119 1.85
57 0.708 0.615 0.090- 232 1.48 198 1.67 169 1.69 103 1.91
58 0.979 0.601 0.301- 231 1.49 200 1.66 199 1.66 120 1.86
59 0.892 0.476 0.839- 206 1.68 102 1.91 81 1.91 99 1.97
60 0.721 0.708 0.647- 175 1.66 210 1.67 205 1.68 121 1.89
61 0.871 0.657 0.754- 203 1.66 204 1.66 205 1.68 102 1.89
62 0.737 0.791 0.981- 216 1.66 215 1.72 105 1.92 103 1.93
63 0.935 0.762 0.396- 199 1.65 151 1.68 208 1.69 104 1.85
64 0.697 0.948 0.118- 190 1.68 181 1.73 126 1.86 105 1.90
65 0.837 0.782 0.251- 237 1.49 235 1.49 122 1.87 104 1.89
66 0.768 0.773 0.495- 210 1.66 208 1.67 211 1.68 209 1.74
67 0.913 0.774 0.891- 203 1.67 215 1.71 155 1.73 106 1.96
68 0.795 0.920 0.623- 214 1.70 211 1.71 123 1.86 98 1.93
69 0.944 0.930 0.743- 213 1.67 214 1.68 212 1.69 106 1.92
70 0.080 0.033 0.091- 238 1.10 273 1.11 18 1.97 1 1.99
71 0.053 0.199 0.001- 274 1.10 239 1.11 3 1.88 1 1.95
72 0.235 0.317 0.314- 275 1.10 240 1.10 4 1.87 10 1.89
73 0.188 0.125 0.459- 276 1.11 241 1.11 5 1.93 2 1.93
74 0.339 0.293 0.617- 277 1.10 242 1.11 8 1.88 30 1.92
75 0.994 0.532 0.073- 278 1.10 243 1.10 9 1.90 11 1.94
76 0.162 0.537 0.145- 279 1.10 244 1.11 12 1.92 11 1.93
77 0.165 0.441 0.424- 280 1.10 245 1.11 13 1.88 10 1.93
78 1.000 0.489 0.535- 220 1.10 222 1.10 373 1.10 144 1.43
79 0.233 0.674 0.791- 281 1.10 246 1.11 15 1.94 21 1.96
80 0.376 0.590 0.726- 282 1.11 247 1.11 37 1.94 15 1.97
81 0.989 0.496 0.891- 248 1.10 283 1.11 9 1.89 59 1.91
82 0.085 0.702 0.091- 249 1.10 284 1.11 16 1.93 11 1.94
83 0.281 0.863 0.816- 285 1.11 250 1.11 23 1.94 21 1.99
84 0.184 0.894 0.663- 286 1.10 251 1.11 22 1.87 23 1.88
85 0.178 0.757 0.948- 287 1.11 252 1.11 16 1.94 21 2.01
86 0.612 0.336 0.275- 253 1.10 288 1.11 33 1.91 27 1.91
87 0.672 0.289 0.684- 254 1.10 289 1.10 53 1.88 31 1.95
88 0.499 0.170 0.910- 290 1.10 255 1.11 24 1.85 29 1.86
89 0.592 0.668 0.325- 291 1.10 256 1.11 40 2.06 35 2.15
90 0.340 0.424 0.432- 292 1.11 257 1.11 10 1.94 36 1.94
91 0.380 0.394 0.912- 293 1.11 258 1.11 14 1.97 32 1.98
92 0.402 0.715 0.575- 259 1.11 294 1.11 43 1.94 37 1.96
93 0.515 0.751 0.907- 260 1.11 295 1.11 44 1.84 39 2.06
94 0.924 0.084 0.328- 261 1.11 296 1.11 50 1.88 48 1.91
95 0.892 0.148 0.160- 262 1.10 297 1.10 49 1.89 50 1.96
96 0.856 0.135 0.491- 263 1.10 298 1.10 48 1.87 51 1.91
97 0.680 0.118 0.433- 264 1.11 299 1.11 25 1.94 51 1.99
98 0.741 0.007 0.578- 300 1.11 265 1.11 68 1.93 51 1.93
99 0.898 0.369 0.798- 266 1.11 301 1.11 59 1.97 54 1.99
100 0.792 0.022 0.907- 267 1.10 302 1.11 47 1.87 52 1.89
101 0.686 0.408 0.449- 233 1.10 372 1.10 234 1.10 202 1.42
102 0.857 0.548 0.762- 303 1.10 268 1.11 61 1.89 59 1.91
103 0.688 0.696 0.015- 269 1.10 304 1.11 57 1.91 62 1.93
104 0.910 0.832 0.318- 270 1.10 305 1.10 63 1.85 65 1.89
105 0.738 0.854 0.075- 271 1.10 306 1.11 64 1.90 62 1.92
106 0.957 0.839 0.807- 272 1.10 307 1.11 69 1.92 67 1.96
107 0.397 0.243 0.359- 308 1.09 310 1.09 309 1.10 4 1.84
108 0.203 0.123 0.857- 313 1.09 312 1.10 311 1.10 6 1.84
109 0.201 0.373 0.899- 314 1.09 315 1.10 316 1.10 14 1.86
110 0.276 0.571 0.917- 318 1.09 317 1.09 319 1.11 15 1.90
111 0.081 0.922 0.384- 320 1.09 321 1.10 322 1.10 20 1.85
112 0.414 0.398 0.225- 324 1.09 323 1.09 325 1.10 26 1.84
113 0.447 0.611 0.925- 326 1.09 327 1.09 328 1.10 39 1.92
114 0.433 0.924 0.090- 331 1.10 330 1.10 329 1.13 41 1.80
115 0.908 0.975 0.471- 332 1.09 333 1.09 334 1.10 48 1.86
116 0.763 0.277 0.108- 336 1.10 337 1.10 335 1.10 49 1.83
117 0.928 0.933 0.981- 339 1.09 338 1.10 340 1.10 52 1.86
118 0.779 0.152 0.745- 342 1.10 343 1.10 341 1.10 53 1.86
119 0.033 0.384 0.247- 346 1.10 344 1.10 345 1.10 56 1.85
120 0.886 0.548 0.285- 349 1.10 347 1.10 348 1.10 58 1.86
121 0.645 0.786 0.629- 352 1.09 350 1.09 351 1.10 60 1.89
122 0.889 0.759 0.158- 355 1.09 354 1.10 353 1.10 65 1.87
123 0.750 0.890 0.717- 358 1.08 356 1.10 357 1.10 68 1.86
124 0.258 0.697 0.394- 360 1.10 359 1.10 361 1.10 17 1.85
125 0.475 0.479 0.528- 364 1.10 363 1.10 362 1.10 36 1.85
126 0.773 0.993 0.182- 365 1.09 366 1.10 367 1.10 64 1.86
127 0.802 0.220 0.299- 368 1.09 369 1.10 370 1.10 50 1.86
128 0.666 0.403 0.896- 380 1.10 379 1.10 378 1.10 207 1.43
129 0.273 0.153 0.316- 2 1.65 4 1.68
130 0.337 0.249 0.201- 4 1.67 26 1.67
131 0.021 0.099 0.469- 5 1.65 48 1.67
132 0.107 0.030 0.585- 5 1.65 22 1.65
133 0.279 0.176 0.721- 6 1.64 8 1.65
134 0.089 0.183 0.583- 7 1.65 5 1.66
135 0.291 0.327 0.773- 8 1.65 14 1.69
136 0.175 0.280 0.674- 7 1.65 8 1.70
137 0.952 0.082 0.951- 1 1.68 52 1.69
138 0.981 0.365 0.006- 3 1.65 9 1.75
139 0.253 0.482 0.286- 12 1.67 10 1.68
140 0.329 0.565 0.174- 12 1.64 34 1.66
141 0.056 0.312 0.396- 13 1.65 56 1.66
142 0.109 0.332 0.544- 13 1.63 7 1.65
143 0.279 0.483 0.793- 14 1.68 15 1.73
144 0.006 0.429 0.478- 78 1.43 13 1.67
145 0.250 0.855 0.328- 19 1.65 17 1.69
146 0.097 0.860 0.056- 18 1.67 16 1.77
147 0.239 0.008 0.329- 19 1.64 2 1.69
148 0.328 0.936 0.224- 41 1.58 19 1.70
149 0.176 0.928 0.197- 19 1.68 18 1.78
150 0.181 0.822 0.464- 17 1.69 20 1.70
151 0.014 0.786 0.449- 63 1.68 20 1.68
152 0.066 0.885 0.552- 20 1.64 22 1.67
153 0.267 0.019 0.745- 6 1.64 23 1.66
154 0.346 0.917 0.660- 45 1.64 23 1.67
155 0.993 0.767 0.953- 16 1.73 67 1.73
156 0.564 0.168 0.321- 25 1.68 27 1.69
157 0.490 0.250 0.195- 27 1.66 26 1.68
158 0.504 0.079 0.437- 25 1.66 28 1.67
159 0.347 0.072 0.433- 2 1.67 28 1.68
160 0.423 0.018 0.560- 28 1.64 45 1.65
161 0.594 0.167 0.772- 29 1.64 31 1.74
162 0.421 0.169 0.535- 28 1.63 30 1.67
163 0.535 0.314 0.785- 31 1.57
164 0.510 0.240 0.645- 30 1.64 31 1.75
165 0.366 0.105 0.828- 6 1.64 24 1.65
166 0.401 0.331 0.079- 26 1.66 32 1.70
167 0.574 0.507 0.273- 33 1.67 35 1.68
168 0.411 0.491 0.068- 32 1.66 34 1.69
169 0.637 0.603 0.157- 35 1.68 57 1.69
170 0.483 0.589 0.180- 35 1.65 34 1.70
171 0.506 0.407 0.384- 33 1.65 36 1.66
172 0.460 0.317 0.511- 36 1.67 30 1.69
173 0.591 0.586 0.806- 375 0.97 38 1.64
174 0.634 0.736 0.801- 38 1.63 44 1.69
175 0.661 0.639 0.680- 60 1.66 38 1.66
176 0.514 0.692 0.715- 38 1.65 37 1.66
177 0.516 0.404 0.003- 376 0.97 32 1.65
178 0.401 0.653 0.063- 34 1.61 39 1.92
179 0.600 0.852 0.325- 42 1.65 40 1.70
180 0.595 0.012 0.325- 42 1.64 25 1.70
181 0.624 0.935 0.186- 42 1.66 64 1.73
182 0.485 0.929 0.254- 41 1.58 42 1.71
183 0.515 0.780 0.442- 40 1.73 43 1.73
184 0.352 0.818 0.452- 17 1.70 43 1.73
185 0.571 0.880 0.807- 46 1.64 44 1.66
186 0.457 0.870 0.559- 43 1.65 45 1.65
187 0.546 0.031 0.825- 46 1.64 29 1.67
188 0.491 0.954 0.691- 45 1.64 46 1.65
189 0.339 0.738 0.912- 21 1.65 39 1.75
190 0.679 0.011 0.044- 47 1.67 64 1.68
191 0.772 0.133 0.029- 49 1.62 47 1.71
192 0.969 0.238 0.284- 56 1.64 50 1.66
193 0.737 0.177 0.585- 51 1.66 53 1.66
194 0.012 0.298 0.664- 7 1.68 54 1.71
195 0.847 0.276 0.662- 54 1.67 53 1.74
196 0.652 0.105 0.917- 47 1.65 29 1.73
197 0.833 0.434 0.057- 377 0.98 55 1.64
198 0.727 0.540 0.032- 55 1.64 57 1.67
199 0.959 0.681 0.351- 63 1.65 58 1.66
200 0.025 0.615 0.217- 58 1.66 11 1.68
201 0.911 0.358 0.363- 371 0.98 56 1.65
202 0.655 0.455 0.388- 101 1.42 33 1.65
203 0.892 0.693 0.842- 61 1.66 67 1.67
204 0.950 0.674 0.700- 374 0.97 61 1.66
205 0.797 0.702 0.708- 61 1.68 60 1.68
206 0.824 0.487 0.910- 55 1.64 59 1.68
207 0.712 0.398 0.965- 128 1.43 55 1.64
208 0.851 0.755 0.447- 66 1.67 63 1.69
209 0.685 0.778 0.437- 66 1.74 40 1.76
210 0.757 0.699 0.557- 66 1.66 60 1.67
211 0.789 0.852 0.550- 66 1.68 68 1.71
212 0.927 0.996 0.814- 52 1.68 69 1.69
213 0.029 0.947 0.697- 22 1.66 69 1.67
214 0.884 0.933 0.665- 69 1.68 68 1.70
215 0.829 0.788 0.942- 67 1.71 62 1.72
216 0.675 0.827 0.916- 62 1.66 44 1.68
217 0.987 0.280 0.126- 3 1.47
218 0.096 0.057 0.937- 1 1.47
219 0.229 0.626 0.262- 12 1.48
220 0.013 0.467 0.594- 78 1.10
221 0.103 0.445 0.994- 9 1.48
222 0.939 0.512 0.535- 78 1.10
223 0.408 0.047 0.959- 24 1.50
224 0.346 0.173 0.959- 24 1.50
225 0.625 0.200 0.195- 27 1.49
226 0.488 0.590 0.617- 37 1.48
227 0.411 0.779 0.024- 39 1.52
228 0.630 0.984 0.716- 46 1.47
229 0.897 0.241 0.027- 3 1.62
230 0.940 0.222 0.764- 54 1.49
231 0.035 0.557 0.351- 58 1.49
232 0.779 0.628 0.138- 57 1.48
233 0.709 0.447 0.494- 101 1.10
234 0.735 0.372 0.427- 101 1.10
235 0.768 0.834 0.240- 65 1.49
236 0.032 0.906 0.181- 18 1.49
237 0.806 0.709 0.286- 65 1.49
238 0.053 0.059 0.144- 70 1.10
239 0.109 0.213 0.029- 71 1.11
240 0.191 0.290 0.351- 72 1.10
241 0.164 0.175 0.426- 73 1.11
242 0.350 0.356 0.624- 74 1.11
243 0.947 0.571 0.052- 75 1.10
244 0.141 0.477 0.153- 76 1.11
245 0.131 0.484 0.389- 77 1.11
246 0.170 0.662 0.800- 79 1.11
247 0.339 0.560 0.681- 80 1.11
248 0.036 0.477 0.851- 81 1.10
249 0.050 0.734 0.134- 82 1.10
250 0.344 0.868 0.831- 83 1.11
251 0.159 0.843 0.694- 84 1.11
252 0.181 0.693 0.956- 85 1.11
253 0.628 0.356 0.216- 86 1.10
254 0.660 0.320 0.629- 87 1.10
255 0.494 0.228 0.880- 88 1.11
256 0.654 0.648 0.331- 89 1.11
257 0.343 0.489 0.438- 90 1.11
258 0.398 0.332 0.903- 91 1.11
259 0.375 0.668 0.540- 92 1.11
260 0.548 0.697 0.913- 93 1.11
261 0.981 0.064 0.304- 94 1.11
262 0.888 0.085 0.156- 95 1.10
263 0.851 0.195 0.468- 96 1.10
264 0.720 0.106 0.384- 97 1.11
265 0.698 0.975 0.542- 98 1.11
266 0.928 0.340 0.847- 99 1.11
267 0.780 0.053 0.852- 100 1.10
268 0.793 0.537 0.762- 102 1.11
269 0.676 0.662 0.961- 103 1.10
270 0.884 0.885 0.343- 104 1.10
271 0.724 0.810 0.120- 105 1.10
272 0.974 0.791 0.767- 106 1.10
273 0.139 0.061 0.088- 70 1.11
274 0.062 0.213 0.938- 71 1.10
275 0.206 0.328 0.258- 72 1.10
276 0.230 0.153 0.501- 73 1.11
277 0.305 0.288 0.563- 74 1.10
278 0.966 0.498 0.120- 75 1.10
279 0.191 0.537 0.088- 76 1.10
280 0.187 0.476 0.474- 77 1.10
281 0.238 0.695 0.730- 79 1.10
282 0.418 0.544 0.741- 80 1.11
283 0.994 0.560 0.895- 81 1.11
284 0.146 0.713 0.109- 82 1.11
285 0.253 0.903 0.860- 83 1.11
286 0.209 0.869 0.610- 84 1.10
287 0.216 0.779 0.995- 85 1.11
288 0.669 0.322 0.302- 86 1.11
289 0.688 0.335 0.726- 87 1.10
290 0.519 0.181 0.970- 88 1.10
291 0.561 0.633 0.369- 89 1.10
292 0.309 0.407 0.486- 90 1.11
293 0.426 0.426 0.880- 91 1.11
294 0.352 0.747 0.599- 92 1.11
295 0.483 0.741 0.851- 93 1.11
296 0.882 0.038 0.311- 94 1.11
297 0.951 0.162 0.138- 95 1.10
298 0.882 0.144 0.550- 96 1.10
299 0.676 0.182 0.434- 97 1.11
300 0.706 0.028 0.628- 98 1.11
301 0.837 0.348 0.803- 99 1.11
302 0.771 0.962 0.895- 100 1.11
303 0.877 0.526 0.705- 102 1.10
304 0.631 0.722 0.031- 103 1.11
305 0.961 0.849 0.283- 104 1.10
306 0.800 0.866 0.085- 105 1.11
307 0.013 0.857 0.833- 106 1.11
308 0.379 0.245 0.420- 107 1.09
309 0.430 0.189 0.351- 107 1.10
310 0.437 0.292 0.349- 107 1.09
311 0.209 0.182 0.881- 108 1.10
312 0.145 0.118 0.829- 108 1.10
313 0.206 0.082 0.905- 108 1.09
314 0.195 0.411 0.950- 109 1.09
315 0.147 0.376 0.865- 109 1.10
316 0.208 0.313 0.921- 109 1.10
317 0.301 0.520 0.944- 110 1.09
318 0.287 0.622 0.954- 110 1.09
319 0.212 0.562 0.915- 110 1.11
320 0.023 0.945 0.373- 111 1.09
321 0.121 0.971 0.394- 111 1.10
322 0.099 0.892 0.330- 111 1.10
323 0.364 0.433 0.207- 112 1.09
324 0.413 0.393 0.288- 112 1.09
325 0.466 0.432 0.209- 112 1.10
326 0.407 0.565 0.941- 113 1.09
327 0.454 0.613 0.862- 113 1.09
328 0.504 0.594 0.949- 113 1.10
329 0.422 0.863 0.070- 114 1.13
330 0.393 0.962 0.058- 114 1.10
331 0.493 0.940 0.077- 114 1.10
332 0.944 0.928 0.448- 115 1.09
333 0.915 0.973 0.535- 115 1.09
334 0.847 0.962 0.457- 115 1.10
335 0.714 0.257 0.145- 116 1.10
336 0.795 0.323 0.139- 116 1.10
337 0.738 0.302 0.055- 116 1.10
338 0.990 0.917 0.979- 117 1.10
339 0.892 0.880 0.983- 117 1.09
340 0.918 0.963 0.038- 117 1.10
341 0.833 0.119 0.733- 118 1.10
342 0.785 0.180 0.802- 118 1.10
343 0.729 0.112 0.748- 118 1.10
344 0.055 0.440 0.271- 119 1.10
345 0.081 0.355 0.218- 119 1.10
346 0.988 0.398 0.203- 119 1.10
347 0.850 0.578 0.241- 120 1.10
348 0.896 0.488 0.264- 120 1.10
349 0.852 0.544 0.339- 120 1.10
350 0.662 0.838 0.598- 121 1.09
351 0.606 0.753 0.589- 121 1.10
352 0.609 0.802 0.679- 121 1.09
353 0.916 0.812 0.132- 122 1.10
354 0.936 0.718 0.171- 122 1.10
355 0.851 0.732 0.114- 122 1.09
356 0.782 0.841 0.741- 123 1.10
357 0.760 0.940 0.756- 123 1.10
358 0.688 0.876 0.720- 123 1.08
359 0.203 0.679 0.368- 124 1.10
360 0.306 0.676 0.357- 124 1.10
361 0.263 0.668 0.451- 124 1.10
362 0.535 0.470 0.549- 125 1.10
363 0.472 0.536 0.500- 125 1.10
364 0.437 0.480 0.580- 125 1.10
365 0.779 0.959 0.236- 126 1.09
366 0.830 0.993 0.153- 126 1.10
367 0.757 0.053 0.197- 126 1.10
368 0.798 0.230 0.362- 127 1.09
369 0.798 0.277 0.270- 127 1.10
370 0.752 0.185 0.280- 127 1.10
371 0.923 0.390 0.409- 201 0.98
372 0.642 0.369 0.475- 101 1.10
373 0.039 0.538 0.522- 78 1.10
374 0.940 0.692 0.648- 204 0.97
375 0.590 0.535 0.782- 173 0.97
376 0.533 0.375 0.957- 177 0.97
377 0.877 0.404 0.037- 197 0.98
378 0.622 0.450 0.900- 128 1.10
379 0.702 0.413 0.844- 128 1.10
380 0.635 0.347 0.887- 128 1.10
LATTYP: Found a simple tetragonal cell.
ALAT = 17.1500000000
C/A-ratio = 0.9950000000
Lattice vectors:
A1 = ( 17.1500000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 17.1500000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 17.0642500000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 5018.9799
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.000000000 0.058309038 0.000000000 0.000000000
0.000000000 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
0.000000000 0.000000000 17.064250000 0.000000000 0.000000000 0.058602048
length of vectors
17.150000000 17.150000000 17.064250000 0.058309038 0.058309038 0.058602048
position of ions in fractional coordinates (direct lattice)
0.039801470 0.086411720 0.995267530
0.263085910 0.085940970 0.384296470
0.984021480 0.275563110 0.039917460
0.311105700 0.240357650 0.294644050
0.099203260 0.105765740 0.525168280
0.281077350 0.104674760 0.784621700
0.095556300 0.272235800 0.618826770
0.269804260 0.269150480 0.699242920
0.017734770 0.459943440 0.991396880
0.253369740 0.415885500 0.358608840
0.067919990 0.596589120 0.130047290
0.245394410 0.553300480 0.219122760
0.086218540 0.375876250 0.462869980
0.288839670 0.398568920 0.841272910
0.296100850 0.581703590 0.808100870
0.080706400 0.772650410 0.003010690
0.261939330 0.803198170 0.411336480
0.098355930 0.926164260 0.128008300
0.241079980 0.931862570 0.271206080
0.086065670 0.850904500 0.465202210
0.258491780 0.759289130 0.862320300
0.093929570 0.943671740 0.625343740
0.271018320 0.924911250 0.721602760
0.402564130 0.122691520 0.915415190
0.582118490 0.093062250 0.381344890
0.411757120 0.305137030 0.171583090
0.568432590 0.236658920 0.249359230
0.423952210 0.084801150 0.491688890
0.575902940 0.119007800 0.852687270
0.438588510 0.252902600 0.582806000
0.571680550 0.255151810 0.725302770
0.421401360 0.408233440 0.019111060
0.582414650 0.428352460 0.329952680
0.407583750 0.576544720 0.117604920
0.568154320 0.593003100 0.226741570
0.446140860 0.399754550 0.460668380
0.445466170 0.651490130 0.660095490
0.598847750 0.662994110 0.750242830
0.419203020 0.710655570 0.968401670
0.597454140 0.772276400 0.384127500
0.414992860 0.931085020 0.194222030
0.582517260 0.931911440 0.273963400
0.435701260 0.795392430 0.502559030
0.596622650 0.803917130 0.861518000
0.429129990 0.941034850 0.618370670
0.558956010 0.962418370 0.759140790
0.719467940 0.067262850 0.974861830
0.931187430 0.076529000 0.439073900
0.820522610 0.189786950 0.086712430
0.897160300 0.174362830 0.271359190
0.753093030 0.104915550 0.522725950
0.901299910 0.008825940 0.908399090
0.759560420 0.225574930 0.666828990
0.927137000 0.292515450 0.715410720
0.773579000 0.467730420 0.989243450
0.991163240 0.321778850 0.325312840
0.707681300 0.615460560 0.089645660
0.979439760 0.600691860 0.301069210
0.891851380 0.476414190 0.839266960
0.720744320 0.707849120 0.647119920
0.870592910 0.657014060 0.754368060
0.736519340 0.791395550 0.981353330
0.935140430 0.762265830 0.396458720
0.697018350 0.948172400 0.117673160
0.837342240 0.782268070 0.251288880
0.768410090 0.772867680 0.495091560
0.913486730 0.774371520 0.890665480
0.795285310 0.919633390 0.622889660
0.943872390 0.930150530 0.742797500
0.079907250 0.033274440 0.090668300
0.052968440 0.199330280 0.000871430
0.235424120 0.316685600 0.313555300
0.188161520 0.125180670 0.459055590
0.339429790 0.292825850 0.617153090
0.994135470 0.531698960 0.073156870
0.162326940 0.537147190 0.145449820
0.165050930 0.441350850 0.423837940
0.999582510 0.489375050 0.535493590
0.232736590 0.673899930 0.790558700
0.376003070 0.590172990 0.725649610
0.988620690 0.496053850 0.890785200
0.084787680 0.701515940 0.090769630
0.281396100 0.863379430 0.816396640
0.183515730 0.894007030 0.663004400
0.177938720 0.757000600 0.947515410
0.611856480 0.335908610 0.275103240
0.672103720 0.289143700 0.684067490
0.499436260 0.170408830 0.909673410
0.592469130 0.668142290 0.324720930
0.339606770 0.424385100 0.431524990
0.379624470 0.393711980 0.911765580
0.402358940 0.714990620 0.575316420
0.514620340 0.751110410 0.906839580
0.924388060 0.083928130 0.327501420
0.892033210 0.148421860 0.159576920
0.855822980 0.135355750 0.491375040
0.679902700 0.117647720 0.432894620
0.741287570 0.007497000 0.578083980
0.898355890 0.369377480 0.797583780
0.791988430 0.021588320 0.906652080
0.686353150 0.407621840 0.448703310
0.856507480 0.548026060 0.761501710
0.687812390 0.695966240 0.015302210
0.909578620 0.832053280 0.318048980
0.737618450 0.854113360 0.074848100
0.956727780 0.838767250 0.806550240
0.397216660 0.242866650 0.358692480
0.203007120 0.123389780 0.856564000
0.200729600 0.372918800 0.899297620
0.275545150 0.571492700 0.916871020
0.081114810 0.922195110 0.383802530
0.414025050 0.398056690 0.225013910
0.446587680 0.611101180 0.925341780
0.432750000 0.924239310 0.090289930
0.908153310 0.975112850 0.470867330
0.762716870 0.276994340 0.108360210
0.927951920 0.933098660 0.981429450
0.778747890 0.151896360 0.744650760
0.032833260 0.384302790 0.247185450
0.886313620 0.547668810 0.284558070
0.644726770 0.785502200 0.628621490
0.888733720 0.759185000 0.157725710
0.749643360 0.890220220 0.717420660
0.258054230 0.697036430 0.393789950
0.475136080 0.478724310 0.528495900
0.773089700 0.992783220 0.181545410
0.802428260 0.220181690 0.298610880
0.665647400 0.402550650 0.895572340
0.272534520 0.153034190 0.315724690
0.337482880 0.249276210 0.201005870
0.021261910 0.099100070 0.469368160
0.106527100 0.030383880 0.584783440
0.278912660 0.175837190 0.720510670
0.089411380 0.183420620 0.582650210
0.290837610 0.327482690 0.773128740
0.174535840 0.280472090 0.673624370
0.952285780 0.081539150 0.951494500
0.981083970 0.365471620 0.005726620
0.252517880 0.482403570 0.285986980
0.328840590 0.565291830 0.173522430
0.056274020 0.312445380 0.396345860
0.109396120 0.331942440 0.544377820
0.279317450 0.483243690 0.792558960
0.005687870 0.428789560 0.478308010
0.250463610 0.854641170 0.327647760
0.096851110 0.860265450 0.055619300
0.238685230 0.007929390 0.329325110
0.328335760 0.936397770 0.224371580
0.175998060 0.927649120 0.197465330
0.180762620 0.821949160 0.463931310
0.014470560 0.785672640 0.448737100
0.066070110 0.885499920 0.552413760
0.267443730 0.018740680 0.744657410
0.346340720 0.916681280 0.659720620
0.992915250 0.767401380 0.953154940
0.564098660 0.168311130 0.320735550
0.489803340 0.250413840 0.194709630
0.504309040 0.078574920 0.436901090
0.346603860 0.072109030 0.433012380
0.422958130 0.017635830 0.560301710
0.594023900 0.167332920 0.771785060
0.421308850 0.169252640 0.535294790
0.535415440 0.314385710 0.785126210
0.510242350 0.239798750 0.645011180
0.366432070 0.104614260 0.827894520
0.401217030 0.331415650 0.078564320
0.574490010 0.506850010 0.272878260
0.410563730 0.491318740 0.068303840
0.636957410 0.602983360 0.157197240
0.483481470 0.589100400 0.180495100
0.505527900 0.406979940 0.383934720
0.459501090 0.317335410 0.511146250
0.591273270 0.585898330 0.806437910
0.633920020 0.736081830 0.800598420
0.661444810 0.638785630 0.680014800
0.514283660 0.692249320 0.714933890
0.516443980 0.403998170 0.003322760
0.401236870 0.652961170 0.063319570
0.599602450 0.852108900 0.324856840
0.594902650 0.011975950 0.325082110
0.623846640 0.934635810 0.185845430
0.484987100 0.928858490 0.254499940
0.515468960 0.779698350 0.442436130
0.351553730 0.817713360 0.451575810
0.571310590 0.880183350 0.807115570
0.456903690 0.870253580 0.558939440
0.545629080 0.030792720 0.825171920
0.491096970 0.954497930 0.690672950
0.338656720 0.737759620 0.911635140
0.679385550 0.011052390 0.044280420
0.771895710 0.133336990 0.028596540
0.968980520 0.237966650 0.284108340
0.737207970 0.177432170 0.585334180
0.012411380 0.298110990 0.664283350
0.847198880 0.275975610 0.661537530
0.652152280 0.105235030 0.917263760
0.833085320 0.434475330 0.057021460
0.726934690 0.539703900 0.031771120
0.958951350 0.680730770 0.351437740
0.024822330 0.615314720 0.216679470
0.910509420 0.357711820 0.363445490
0.654976830 0.454583690 0.387650790
0.891707800 0.693035220 0.842049430
0.949538200 0.673632240 0.700444530
0.797187040 0.702332970 0.708180350
0.824259930 0.487292760 0.909795900
0.712227340 0.398373990 0.965137980
0.850935010 0.754534570 0.446775910
0.685055000 0.777723320 0.437362500
0.756627420 0.699018230 0.556812250
0.789079030 0.851655940 0.549742040
0.926656900 0.996255230 0.813947680
0.028664170 0.946998960 0.697405450
0.884388390 0.933360190 0.664876530
0.828982170 0.788143630 0.941945700
0.674698600 0.827229100 0.915954220
0.987120380 0.280233440 0.126170940
0.095682210 0.056649430 0.936862170
0.229478120 0.626440460 0.261808070
0.012561640 0.466975260 0.594304020
0.102655150 0.445370800 0.993984100
0.939426610 0.511501490 0.534575510
0.407936600 0.047166830 0.959263760
0.346131680 0.172985950 0.959414700
0.625381110 0.199700870 0.194687480
0.487875770 0.589633700 0.617249280
0.411376170 0.779205110 0.024230200
0.629773240 0.983675970 0.715714150
0.897146130 0.240844620 0.027229800
0.940353520 0.221830520 0.764440400
0.035425140 0.556585420 0.350909540
0.778612040 0.627601860 0.137908950
0.709176220 0.446614870 0.494258140
0.734941330 0.371531690 0.426757790
0.768111180 0.833742570 0.240215040
0.032382900 0.905965590 0.180665060
0.805562800 0.709357060 0.286409600
0.053479990 0.059397670 0.143521010
0.109367920 0.212522540 0.029379440
0.190628510 0.289619350 0.350889570
0.163958940 0.175289240 0.426047190
0.350325150 0.356031170 0.624155300
0.947118930 0.570566210 0.052430040
0.141368580 0.476589290 0.152767230
0.131074160 0.483974220 0.389222890
0.170105690 0.662093890 0.800150040
0.339253150 0.560449000 0.681034290
0.035620670 0.477119080 0.850909370
0.050234560 0.734215980 0.134263650
0.344127230 0.867661030 0.831286570
0.158665630 0.843236550 0.694165920
0.181481020 0.692956380 0.956475340
0.627559020 0.355858400 0.215597460
0.660170010 0.320339950 0.628948990
0.493658030 0.227877080 0.880270380
0.653687250 0.648382520 0.331119310
0.342618250 0.488802930 0.438065680
0.398245020 0.332246650 0.903373450
0.375390480 0.668198960 0.539726650
0.548396380 0.696550980 0.913398410
0.980951820 0.063697710 0.304057880
0.887611110 0.084633160 0.155646740
0.850509060 0.195199080 0.468451740
0.720199930 0.106049830 0.383662720
0.698058070 0.975315350 0.542437840
0.928458990 0.340123640 0.846889610
0.779582010 0.052751210 0.851738190
0.792868240 0.537157050 0.761637160
0.675968660 0.662425960 0.961483190
0.884022330 0.885360810 0.342548230
0.723730560 0.809991300 0.119666750
0.973959160 0.790858020 0.766877430
0.138622230 0.060776580 0.088279610
0.061804270 0.212775910 0.938361470
0.205917070 0.328003220 0.257503660
0.229511600 0.152559410 0.500592530
0.305200810 0.288272770 0.562568870
0.966342630 0.497687210 0.120320240
0.191076480 0.537239980 0.087581840
0.187433840 0.475532640 0.473692530
0.238318430 0.694844840 0.730023760
0.418350480 0.543703720 0.740825360
0.994067840 0.560225730 0.895295160
0.145759190 0.712808210 0.109337100
0.253127780 0.902517600 0.859513260
0.209371490 0.868597670 0.609697050
0.215634690 0.779456020 0.995173470
0.668855660 0.321551210 0.301872310
0.687866850 0.335101600 0.726387530
0.519184970 0.180940760 0.969958900
0.561094210 0.632999130 0.368869210
0.308779090 0.406647670 0.485646590
0.425509180 0.425979890 0.879675810
0.351851850 0.747439480 0.599404010
0.483496230 0.740588760 0.850851550
0.882006260 0.038082990 0.311180750
0.951329970 0.161964890 0.138460950
0.882080310 0.143892760 0.549844180
0.676234590 0.182239660 0.433528220
0.706312610 0.028199480 0.628369600
0.837256800 0.348433870 0.803016630
0.770802070 0.961541100 0.895498470
0.876967960 0.525844150 0.704546470
0.630609890 0.721786620 0.031027480
0.960860870 0.848766780 0.283320950
0.800222420 0.865642680 0.085259300
0.012691830 0.857026280 0.833251840
0.378607060 0.244615320 0.419768490
0.430479780 0.188905630 0.350773940
0.437109410 0.291652010 0.348981870
0.208868240 0.182436780 0.880857010
0.145229030 0.118168160 0.829326390
0.206204740 0.081612390 0.904928210
0.195182020 0.410716710 0.950473430
0.146729240 0.375850500 0.864821700
0.207957150 0.312708350 0.920510010
0.301172440 0.519530830 0.943795940
0.287045480 0.621557580 0.954354550
0.211694720 0.561897200 0.914635670
0.022861250 0.945436680 0.372899200
0.120841660 0.971246780 0.393540880
0.099308570 0.891726890 0.330318150
0.363580850 0.432734830 0.207117210
0.413177650 0.392759090 0.288445170
0.465901170 0.431861940 0.208728750
0.406589420 0.564641820 0.941499560
0.453550170 0.612555480 0.861781380
0.503767120 0.594286690 0.949268770
0.422229790 0.862568790 0.070451320
0.392555680 0.962037480 0.057663910
0.493430550 0.939681790 0.077047480
0.943920960 0.927943100 0.447882530
0.914524460 0.973281320 0.534681870
0.846917090 0.961866920 0.457176570
0.714041060 0.257063080 0.145413710
0.795292040 0.322712920 0.138959570
0.737749160 0.301877120 0.054708850
0.989805450 0.917183890 0.979287870
0.892497340 0.880408640 0.982914900
0.918456820 0.962634590 0.037814030
0.832645700 0.119040730 0.733325660
0.784511360 0.180372180 0.801886380
0.729070330 0.111651620 0.747840240
0.054919160 0.439568350 0.270909010
0.081371880 0.354598900 0.217667830
0.988210930 0.397980880 0.203291170
0.850107180 0.577598140 0.240889150
0.896069240 0.487664160 0.264408040
0.852461570 0.544363910 0.338966010
0.662354120 0.838241420 0.597861450
0.606140970 0.753035790 0.588660270
0.609097850 0.802160640 0.678662650
0.915515500 0.811528270 0.132089410
0.935788150 0.717814210 0.171088140
0.851283170 0.731847320 0.113760240
0.782397350 0.840606970 0.741385160
0.759868980 0.940388460 0.756195540
0.688074680 0.876354820 0.720064410
0.202522790 0.679279020 0.367512390
0.305859140 0.676213780 0.356692340
0.262725590 0.668027360 0.450908840
0.535201120 0.470229840 0.549345010
0.472125160 0.536270980 0.500453450
0.437178720 0.479704990 0.580113760
0.778850240 0.958959620 0.235609300
0.830169120 0.992795270 0.152559910
0.757109920 0.052864620 0.197240420
0.798003230 0.230378400 0.361540240
0.798071510 0.277422040 0.270129590
0.752268050 0.184776230 0.280020080
0.922576220 0.389807940 0.409461380
0.642152000 0.369158050 0.475380540
0.039402510 0.538062880 0.522092930
0.940167900 0.691777250 0.647619240
0.590325920 0.534853330 0.781902290
0.532670840 0.375388000 0.957106530
0.876654400 0.403616330 0.037198030
0.622382760 0.449734110 0.900141700
0.702499940 0.413263490 0.843944480
0.635201790 0.346916520 0.886533850
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
210 210
211 211
212 212
213 213
214 214
215 215
216 216
217 217
218 218
219 219
220 220
221 221
222 222
223 223
224 224
225 225
226 226
227 227
228 228
229 229
230 230
231 231
232 232
233 233
234 234
235 235
236 236
237 237
238 238
239 239
240 240
241 241
242 242
243 243
244 244
245 245
246 246
247 247
248 248
249 249
250 250
251 251
252 252
253 253
254 254
255 255
256 256
257 257
258 258
259 259
260 260
261 261
262 262
263 263
264 264
265 265
266 266
267 267
268 268
269 269
270 270
271 271
272 272
273 273
274 274
275 275
276 276
277 277
278 278
279 279
280 280
281 281
282 282
283 283
284 284
285 285
286 286
287 287
288 288
289 289
290 290
291 291
292 292
293 293
294 294
295 295
296 296
297 297
298 298
299 299
300 300
301 301
302 302
303 303
304 304
305 305
306 306
307 307
308 308
309 309
310 310
311 311
312 312
313 313
314 314
315 315
316 316
317 317
318 318
319 319
320 320
321 321
322 322
323 323
324 324
325 325
326 326
327 327
328 328
329 329
330 330
331 331
332 332
333 333
334 334
335 335
336 336
337 337
338 338
339 339
340 340
341 341
342 342
343 343
344 344
345 345
346 346
347 347
348 348
349 349
350 350
351 351
352 352
353 353
354 354
355 355
356 356
357 357
358 358
359 359
360 360
361 361
362 362
363 363
364 364
365 365
366 366
367 367
368 368
369 369
370 370
371 371
372 372
373 373
374 374
375 375
376 376
377 377
378 378
379 379
380 380
----------------------------------------------------------------------------------------
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)
0.058309038 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.058309038 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.058602048 0.000000000 0.000000000 1.000000000
Length of vectors
0.058309038 0.058309038 0.058602048
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= 796
number of dos NEDOS = 301 number of ions NIONS = 380
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 592704
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 4147
dimension x,y,z NGX = 84 NGY = 84 NGZ = 84
dimension x,y,z NGXF= 168 NGYF= 168 NGZF= 168
support grid NGXF= 168 NGYF= 168 NGZF= 168
ions per type = 69 59 88 164
NGX,Y,Z is equivalent to a cutoff of 8.14, 8.14, 8.18 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 16.29, 16.37 a.u.
SYSTEM = MT from job 1251 (LKU-53)
POSCAR = MT from job 1251 (LKU-53)
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. 27.97 27.97 27.83*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = 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 0.00000 0.00000
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 100 number of steps for IOM
NBLOCK = 1; KBLOCK = 100 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= -0.672E-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 = 28.09 12.01 16.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.77 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 1204.0000 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; METHOD = LEGACY
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 = 0.31E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 13.21 89.13
Fermi-wavevector in a.u.,A,eV,Ry = 1.017213 1.922254 14.078248 1.034722
Thomas-Fermi vector in A = 2.150601
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
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
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 194
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 : 5018.98
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.000000000 0.058309038 0.000000000 0.000000000
0.000000000 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
0.000000000 0.000000000 17.064250000 0.000000000 0.000000000 0.058602048
length of vectors
17.150000000 17.150000000 17.064250000 0.058309038 0.058309038 0.058602048
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)
0.03980147 0.08641172 0.99526753
0.26308591 0.08594097 0.38429647
0.98402148 0.27556311 0.03991746
0.31110570 0.24035765 0.29464405
0.09920326 0.10576574 0.52516828
0.28107735 0.10467476 0.78462170
0.09555630 0.27223580 0.61882677
0.26980426 0.26915048 0.69924292
0.01773477 0.45994344 0.99139688
0.25336974 0.41588550 0.35860884
0.06791999 0.59658912 0.13004729
0.24539441 0.55330048 0.21912276
0.08621854 0.37587625 0.46286998
0.28883967 0.39856892 0.84127291
0.29610085 0.58170359 0.80810087
0.08070640 0.77265041 0.00301069
0.26193933 0.80319817 0.41133648
0.09835593 0.92616426 0.12800830
0.24107998 0.93186257 0.27120608
0.08606567 0.85090450 0.46520221
0.25849178 0.75928913 0.86232030
0.09392957 0.94367174 0.62534374
0.27101832 0.92491125 0.72160276
0.40256413 0.12269152 0.91541519
0.58211849 0.09306225 0.38134489
0.41175712 0.30513703 0.17158309
0.56843259 0.23665892 0.24935923
0.42395221 0.08480115 0.49168889
0.57590294 0.11900780 0.85268727
0.43858851 0.25290260 0.58280600
0.57168055 0.25515181 0.72530277
0.42140136 0.40823344 0.01911106
0.58241465 0.42835246 0.32995268
0.40758375 0.57654472 0.11760492
0.56815432 0.59300310 0.22674157
0.44614086 0.39975455 0.46066838
0.44546617 0.65149013 0.66009549
0.59884775 0.66299411 0.75024283
0.41920302 0.71065557 0.96840167
0.59745414 0.77227640 0.38412750
0.41499286 0.93108502 0.19422203
0.58251726 0.93191144 0.27396340
0.43570126 0.79539243 0.50255903
0.59662265 0.80391713 0.86151800
0.42912999 0.94103485 0.61837067
0.55895601 0.96241837 0.75914079
0.71946794 0.06726285 0.97486183
0.93118743 0.07652900 0.43907390
0.82052261 0.18978695 0.08671243
0.89716030 0.17436283 0.27135919
0.75309303 0.10491555 0.52272595
0.90129991 0.00882594 0.90839909
0.75956042 0.22557493 0.66682899
0.92713700 0.29251545 0.71541072
0.77357900 0.46773042 0.98924345
0.99116324 0.32177885 0.32531284
0.70768130 0.61546056 0.08964566
0.97943976 0.60069186 0.30106921
0.89185138 0.47641419 0.83926696
0.72074432 0.70784912 0.64711992
0.87059291 0.65701406 0.75436806
0.73651934 0.79139555 0.98135333
0.93514043 0.76226583 0.39645872
0.69701835 0.94817240 0.11767316
0.83734224 0.78226807 0.25128888
0.76841009 0.77286768 0.49509156
0.91348673 0.77437152 0.89066548
0.79528531 0.91963339 0.62288966
0.94387239 0.93015053 0.74279750
0.07990725 0.03327444 0.09066830
0.05296844 0.19933028 0.00087143
0.23542412 0.31668560 0.31355530
0.18816152 0.12518067 0.45905559
0.33942979 0.29282585 0.61715309
0.99413547 0.53169896 0.07315687
0.16232694 0.53714719 0.14544982
0.16505093 0.44135085 0.42383794
0.99958251 0.48937505 0.53549359
0.23273659 0.67389993 0.79055870
0.37600307 0.59017299 0.72564961
0.98862069 0.49605385 0.89078520
0.08478768 0.70151594 0.09076963
0.28139610 0.86337943 0.81639664
0.18351573 0.89400703 0.66300440
0.17793872 0.75700060 0.94751541
0.61185648 0.33590861 0.27510324
0.67210372 0.28914370 0.68406749
0.49943626 0.17040883 0.90967341
0.59246913 0.66814229 0.32472093
0.33960677 0.42438510 0.43152499
0.37962447 0.39371198 0.91176558
0.40235894 0.71499062 0.57531642
0.51462034 0.75111041 0.90683958
0.92438806 0.08392813 0.32750142
0.89203321 0.14842186 0.15957692
0.85582298 0.13535575 0.49137504
0.67990270 0.11764772 0.43289462
0.74128757 0.00749700 0.57808398
0.89835589 0.36937748 0.79758378
0.79198843 0.02158832 0.90665208
0.68635315 0.40762184 0.44870331
0.85650748 0.54802606 0.76150171
0.68781239 0.69596624 0.01530221
0.90957862 0.83205328 0.31804898
0.73761845 0.85411336 0.07484810
0.95672778 0.83876725 0.80655024
0.39721666 0.24286665 0.35869248
0.20300712 0.12338978 0.85656400
0.20072960 0.37291880 0.89929762
0.27554515 0.57149270 0.91687102
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position of ions in cartesian coordinates (Angst):
0.68259521 1.48196100 16.98349395
4.51192336 1.47388764 6.55773104
16.87596838 4.72590734 0.68116152
5.33546275 4.12213370 5.02787973
1.70133591 1.81388244 8.96160282
4.82047655 1.79517213 13.38898084
1.63879054 4.66884397 10.55981471
4.62714306 4.61593073 11.93205600
0.30415131 7.88803000 16.91744421
4.34529104 7.13243633 6.11939090
1.16482783 10.23150341 2.21915947
4.20851413 9.48910323 3.73916556
1.47864796 6.44627769 7.89852906
4.95360034 6.83545698 14.35569125
5.07812958 9.97621657 13.78963527
1.38411476 13.25095453 0.05137517
4.49225951 13.77484862 7.01914853
1.68680420 15.88371706 2.18436563
4.13452166 15.98144308 4.62792835
1.47602624 14.59301217 7.93832681
4.43313403 13.02180858 14.71484918
1.61089213 16.18397034 10.67102192
4.64796419 15.86222794 12.31360990
6.90397483 2.10415957 15.62087366
9.98333210 1.59601759 6.50736454
7.06163461 5.23310006 2.92793674
9.74861892 4.05870048 4.25512824
7.27078040 1.45433972 8.39030214
9.87673542 2.04098377 14.55046875
7.52179295 4.33727959 9.94514729
9.80432143 4.37585354 12.37674779
7.22703332 7.00120350 0.32611591
9.98841125 7.34624469 5.63039502
6.99006131 9.88774195 2.00683976
9.74384659 10.17000316 3.86917484
7.65131575 6.85579053 7.86096040
7.63974482 11.17305573 11.26403447
10.27023891 11.37034899 12.80233121
7.18933179 12.18774303 16.52504820
10.24633850 13.24454026 6.55484769
7.11712755 15.96810809 3.31425328
9.99017101 15.98228120 4.67497995
7.47227661 13.64098017 8.57579293
10.23207845 13.78717878 14.70115853
7.35957933 16.13874768 10.55203171
9.58609557 16.50547505 12.95416823
12.33887517 1.15355788 16.63528598
15.96986442 1.31247235 7.49246680
14.07196276 3.25484619 1.47968258
15.38629915 2.99032253 4.63054106
12.91554546 1.79930168 8.91992629
15.45729346 0.15136487 15.50114917
13.02646120 3.86861005 11.37893659
15.90039955 5.01663997 12.20794738
13.26687985 8.02157670 16.88069754
16.99844957 5.51850728 5.55121963
12.13673429 10.55514860 1.52973595
16.79739188 10.30186540 5.13752027
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12.36076509 12.13961241 11.04261609
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12.63130668 13.57243368 16.74605856
16.03765837 13.07285898 6.76527071
11.95386470 16.26115666 2.00800422
14.36041942 13.41589740 4.28805627
13.17823304 13.25468071 8.44836615
15.66629742 13.28047157 15.19853842
13.63914307 15.77171264 10.62914488
16.18741149 15.95208159 12.67528224
1.37040934 0.57065665 1.54718654
0.90840875 3.41851430 0.01487030
4.03752366 5.43115804 5.35058603
3.22697007 2.14684849 7.83343935
5.82122090 5.02196333 10.53125462
17.04942331 9.11863716 1.24836712
2.78390702 9.21207431 2.48199209
2.83062345 7.56916708 7.23247657
17.14284005 8.39278211 9.13779649
3.99143252 11.55738380 13.49029130
6.44845265 10.12146678 12.38266636
16.95484483 8.50732353 15.20058135
1.45410871 12.03099837 1.54891566
4.82594312 14.80695722 13.93119636
3.14729477 15.33222056 11.31367283
3.05164905 12.98256029 16.16863984
10.49333863 5.76083266 4.69443046
11.52657880 4.95881445 11.67309867
8.56533186 2.92251143 15.52289449
10.16084558 11.45864027 5.54111913
5.82425611 7.27820447 7.36365031
6.51055966 6.75216046 15.55859580
6.90045582 12.26208913 9.81734322
8.82573883 12.88154353 15.47453730
15.85325523 1.43936743 5.58856611
15.29836955 2.54543490 2.72306046
14.67736411 2.32135111 8.38494653
11.66033130 2.01765840 7.38702202
12.71308183 0.12857355 9.86456956
15.40680351 6.33482378 13.61016902
13.58260157 0.37023969 15.47133776
11.77095652 6.99071456 7.65678546
14.68910328 9.39864693 12.99445555
11.79598249 11.93582102 0.26112074
15.59927333 14.26971375 5.42726731
12.65015642 14.64804412 1.27722669
16.40788143 14.38485834 13.76317493
6.81226572 4.16516305 6.12081815
3.48157211 2.11613473 14.61662224
3.44251264 6.39555742 15.34583941
4.72559932 9.80109981 15.64571630
1.39111899 15.81564614 6.54930232
7.10052961 6.82667223 3.83969361
7.65897871 10.48038524 15.79026347
7.42166250 15.85070417 1.54072994
15.57482927 16.72318538 8.03499784
13.08059432 4.75045293 1.84908571
15.91437543 16.00264202 16.74735749
13.35552631 2.60502257 12.70690673
0.56309041 6.59079285 4.21803432
15.20027858 9.39252009 4.85577005
11.05706411 13.47136273 10.72695426
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12.85638362 15.26727677 12.24224550
4.42563004 11.95417477 6.71973015
8.14858377 8.21012192 9.01838616
13.25848835 17.02623222 3.09793626
13.76164466 3.77611598 5.09557071
11.41585291 6.90374365 15.28227030
4.67396702 2.62453636 5.38760504
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1.82693977 0.52108354 9.97889082
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1.53340517 3.14566363 9.94248885
4.98786501 5.61632813 13.19286210
2.99328966 4.81009634 11.49489466
16.33170113 1.39839642 16.23654002
16.82559009 6.26783828 0.09772048
4.33068164 8.27322123 4.88015332
5.63961612 9.69475488 2.96103013
0.96509944 5.35843827 6.76334484
1.87614346 5.69281285 9.28939921
4.79029427 8.28762928 13.52442423
0.09754697 7.35374095 8.16196746
4.29545091 14.65709607 5.59106329
1.66099654 14.75355247 0.94910164
4.09345169 0.13598904 5.61968601
5.63095828 16.05922176 3.82873273
3.01836673 15.90918241 3.36959776
3.10007893 14.09642809 7.91663986
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1.13310239 15.18632363 9.42652650
4.58665997 0.32140266 12.70702021
5.93974335 15.72108395 11.25763759
17.02849654 13.16093367 16.26487418
9.67429202 2.88653588 5.47311161
8.40012728 4.29459736 3.32257380
8.64890004 1.34755988 7.45538943
5.94425620 1.23666986 7.38903151
7.25373193 0.30245448 9.56112845
10.18750989 2.86975958 13.16993321
7.22544678 2.90268278 9.13440412
9.18237480 5.39171493 13.39758993
8.75065630 4.11254856 11.00663203
6.28431000 1.79413456 14.12739906
6.88087206 5.68377840 1.34064120
9.85250367 8.69247767 4.65646285
7.04116797 8.42611639 1.16555380
10.92381958 10.34116462 2.68245300
8.29170721 10.10307186 3.08001351
8.66980348 6.97970597 6.55155805
7.88044369 5.44230228 8.72232740
10.14033658 10.04815636 13.76125811
10.87172834 12.62380338 13.66161159
11.34377849 10.95517355 11.60394255
8.81996477 11.87207584 12.19981063
8.85701426 6.92856862 0.05670041
6.88121232 11.19828407 1.08050097
10.28318202 14.61366763 5.54343833
10.20258045 0.20538754 5.54728240
10.69896988 16.02900414 3.17131288
8.31752876 15.92992310 4.34285060
8.84029266 13.37182670 7.54984073
6.02914647 14.02378412 7.70580252
9.79797662 15.09514445 13.77282187
7.83589828 14.92484890 9.53788234
9.35753872 0.52809515 14.08093994
8.42231304 16.36963950 11.78581589
5.80796275 12.65257748 15.55636994
11.65146218 0.18954849 0.75561216
13.23801143 2.28672938 0.48797851
16.61801592 4.08112805 4.84809574
12.64311669 3.04296172 9.98828878
0.21285517 5.11260348 11.33549716
14.52946079 4.73298171 11.28864180
11.18441160 1.80478076 15.65241812
14.28741324 7.45125191 0.97302845
12.46692993 9.25592188 0.54215033
16.44601565 11.67453271 5.99702145
0.42570296 10.55264745 3.69747265
15.61523655 6.13475771 6.20192470
11.23285263 7.79611028 6.61496999
15.29278877 11.88555402 14.36894199
16.28458013 11.55279292 11.95256057
13.67175774 12.04501044 12.08456654
14.13605780 8.35707083 15.52498469
12.21469888 6.83211393 16.46935578
14.59353542 12.94026788 7.62389582
11.74869325 13.33795494 7.46326304
12.97616025 11.98816264 9.50158344
13.53270536 14.60589937 9.38093561
15.89216583 17.08577719 13.88940670
0.49159052 16.24103216 11.90070095
15.16726089 16.00712726 11.34561933
14.21704422 13.51666325 16.07359691
11.57108099 14.18697906 15.63007180
16.92911452 4.80600350 2.15301246
1.64094990 0.97153772 15.98685028
3.93554976 10.74345389 4.46755836
0.21543213 8.00862571 10.14135237
1.76053582 7.63810922 16.96159318
16.11116636 8.77225055 9.12213015
6.99611269 0.80891113 16.36911662
5.93615831 2.96670904 16.37169229
10.72528604 3.42486992 3.32219583
8.36706946 10.11221796 10.53289603
7.05510132 13.36336764 0.41347019
10.80061107 16.87004289 12.21312518
15.38605613 4.13048523 0.46465611
16.12706287 3.80439342 13.04460210
0.60754115 9.54543995 5.98800812
13.35319649 10.76337190 2.35331280
12.16237217 7.65944502 8.43414447
12.60424381 6.37176848 7.28230162
13.17310674 14.29868508 4.09908950
0.55536674 15.53730987 3.08291375
13.81540202 12.16547358 4.88736502
0.91718183 1.01867004 2.44907839
1.87565983 3.64476156 0.50133811
3.26927895 4.96697185 5.98766734
2.81189582 3.00621047 7.27017576
6.00807632 6.10593457 10.65074208
16.24308965 9.78521050 0.89467931
2.42447115 8.17350632 2.60685820
2.24792184 8.30015787 6.64179670
2.91731258 11.35491021 13.65396032
5.81819152 9.61170035 11.62133938
0.61089449 8.18259222 14.52013022
0.86152270 12.59180406 2.29110849
5.90178199 14.88038666 14.18528185
2.72111555 14.46150683 11.84542080
3.11239949 11.88420192 16.32153432
10.76263719 6.10297156 3.67900896
11.32191567 5.49383014 10.73254280
8.46623521 3.90809192 15.02115383
11.21073634 11.11976022 5.65030269
5.87590299 8.38297025 7.47526228
6.82990209 5.69803005 15.41539039
6.43794673 11.45961216 9.21003049
9.40499792 11.94584931 15.58645882
16.82332371 1.09241573 5.18851968
15.22253054 1.45145869 2.65599488
14.58623038 3.34766422 7.99377760
12.35142880 1.81875458 6.54691657
11.97169590 16.72665825 9.25629491
15.92307168 5.83312043 14.45153603
13.36983147 0.90468325 14.53427341
13.59769032 9.21224341 12.99676691
11.59286252 11.36060521 16.40698952
15.16098296 15.18393789 5.84532863
12.41197910 13.89135080 2.04202334
16.70339959 13.56321504 13.08618818
2.37737124 1.04231835 1.50642533
1.05994323 3.64910686 16.01243471
3.53147775 5.62525522 4.39410683
3.93612394 2.61639388 8.54223608
5.23419389 4.94387801 9.59981584
16.57277610 8.53533565 2.05317466
3.27696163 9.21366566 1.49451841
3.21449036 8.15538478 8.08320776
4.08716107 11.91658901 12.45730795
7.17471073 9.32451880 12.64162915
17.04826346 9.60787127 15.27754043
2.49977011 12.22466080 1.86575561
4.34114143 15.47817684 14.66694915
3.59072105 14.89645004 10.40402289
3.69813493 13.36767074 16.98188889
11.47087457 5.51460325 5.15122457
11.79691648 5.74699244 12.39525841
8.90402224 3.10313403 16.55162116
9.62276570 10.85593508 6.29447642
5.29556139 6.97400754 8.28719482
7.29748244 7.30555511 15.01100794
6.03425923 12.81858708 10.22837988
8.29196034 12.70109723 14.51914356
15.12640736 0.65312328 5.31006611
16.31530899 2.77769786 2.36273227
15.12767732 2.46776083 9.38267855
11.59742322 3.12541017 7.39783393
12.11326126 0.48362108 10.72265595
14.35895412 5.97564087 13.70287653
13.21925550 16.49042986 15.28100977
15.04000051 9.01822717 12.02255710
10.81495961 12.37864053 0.52946068
16.47876392 14.55635028 4.83465952
13.72381450 14.84577196 1.45488601
0.21766488 14.69800070 14.21881771
6.49311108 4.19515274 7.16303446
7.38272823 3.23973155 5.98569421
7.49642638 5.00183197 5.95511388
3.58209032 3.12879078 15.03116423
2.49067786 2.02658394 14.15183285
3.53641129 1.39965249 15.44192121
3.34737164 7.04379158 16.21911623
2.51640647 6.44583607 14.75753369
3.56646512 5.36294820 15.70781294
5.16510735 8.90995373 16.10516987
4.92282998 10.65971250 16.28534463
3.63056445 9.63653698 15.60757173
0.39207044 16.21423906 6.36324517
2.07243447 16.65688228 6.71547996
1.70314198 15.29311616 5.63663149
6.23541158 7.42140233 3.53429985
7.08599670 6.73581839 4.92210049
7.99020507 7.40643227 3.56179957
6.97300855 9.68360721 16.06598387
7.77838542 10.50532648 14.70565291
8.63960611 10.19201673 16.19855961
7.24124090 14.79305475 1.20219894
6.73232991 16.49894278 0.98399138
8.46233393 16.11554270 1.31475746
16.18824446 15.91422417 7.64277946
15.68409449 16.69177464 9.12394510
14.52462809 16.49601768 7.80137528
12.24580418 4.40863182 2.48137590
13.63925849 5.53452658 2.37124084
12.65239809 5.17719261 0.93356549
16.97516347 15.72970371 16.71081304
15.30632938 15.09900818 16.77270558
15.75153446 16.50918322 0.64526806
14.27987376 2.04154852 12.51365239
13.45436982 3.09338289 13.68358966
12.50355616 1.91482528 12.76133282
0.94186359 7.53859720 4.62285907
1.39552774 6.08137113 3.71433827
16.94781745 6.82537209 3.46901135
14.57933814 9.90580810 4.11059268
15.36758747 8.36344034 4.51192490
14.61971593 9.33584106 5.78420074
11.35937316 14.37584035 10.20205725
10.39531764 12.91456380 10.04504601
10.44602813 13.75705498 11.58086913
15.70109082 13.91770983 2.25400671
16.04876677 12.31051370 2.91949079
14.59950637 12.55118154 1.94123318
13.41811455 14.41640954 12.65118172
13.03175301 16.12766209 12.90390974
11.80048076 15.02948516 12.28735911
3.47326585 11.64963519 6.27132330
5.24548425 11.59706633 6.08668726
4.50574387 11.45666922 7.69442117
9.17869921 8.06444176 9.37416059
8.09694649 9.19704731 8.53986278
7.49761505 8.22694058 9.89920623
13.35728162 16.44615748 4.02049600
14.23740041 17.02643888 2.60332044
12.98443513 0.90662823 3.36575984
13.68575539 3.95098956 6.16941304
13.68692640 4.75778799 4.60955886
12.90139706 3.16891234 4.77833265
15.82218217 6.68520617 6.98715135
11.01290680 6.33106056 8.11201238
0.67575305 9.22777839 8.90912428
16.12387948 11.86397984 11.05113662
10.12408953 9.17273461 13.34257615
9.13530491 6.43790420 16.33230510
15.03462296 6.92202006 0.63475648
10.67386433 7.71293999 15.36024300
12.04787397 7.08746885 14.40127959
10.89371070 5.94961832 15.12803525
--------------------------------------------------------------------------------------------------------
use serial FFT for orbitals x direction half grid
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 45644
maximum and minimum number of plane-waves per node : 45644 45644
maximum number of plane-waves: 45644
maximum index in each direction:
IXMAX= 27 IYMAX= 27 IZMAX= 27
IXMIN= 0 IYMIN= -27 IZMIN= -27
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 112 to avoid them
WARNING: aliasing errors must be expected set NGZ to 112 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 621758. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 289200. kBytes
fftplans : 42629. kBytes
grid : 109960. kBytes
one-center: 583. kBytes
wavefun : 149386. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 55 NGY = 55 NGZ = 55
(NGX =168 NGY =168 NGZ =168)
gives a total of 166375 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1204.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 991 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.104
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.8307241E+04 (-0.5479355E+05)
number of electron 1204.0000000 magnetization
augmentation part 1204.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18545.72328930
-Hartree energ DENC = -32359.21793688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2976.55714711
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = -0.00597915
eigenvalues EBANDS = -1677.37522574
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8307.24104061 eV
energy without entropy = 8307.24701976 energy(sigma->0) = 8307.24303366
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1972
total energy-change (2. order) :-0.9842096E+04 (-0.9510913E+04)
number of electron 1204.0000000 magnetization
augmentation part 1204.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18545.72328930
-Hartree energ DENC = -32359.21793688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2976.55714711
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.03472594
eigenvalues EBANDS = -11519.51198011
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1534.85500867 eV
energy without entropy = -1534.88973460 energy(sigma->0) = -1534.86658398
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1010765E+04 (-0.1004397E+04)
number of electron 1204.0000000 magnetization
augmentation part 1204.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18545.72328930
-Hartree energ DENC = -32359.21793688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2976.55714711
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.01162650
eigenvalues EBANDS = -12530.25423253
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2545.62036053 eV
energy without entropy = -2545.63198703 energy(sigma->0) = -2545.62423603
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.2784631E+02 (-0.2773249E+02)
number of electron 1204.0000000 magnetization
augmentation part 1204.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18545.72328930
-Hartree energ DENC = -32359.21793688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2976.55714711
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.01164306
eigenvalues EBANDS = -12558.10055548
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2573.46666692 eV
energy without entropy = -2573.47830998 energy(sigma->0) = -2573.47054794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.9056453E+00 (-0.9043814E+00)
number of electron 1204.0000484 magnetization
augmentation part 70.5932881 magnetization
Broyden mixing:
rms(total) = 0.10872E+02 rms(broyden)= 0.10866E+02
rms(prec ) = 0.11994E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18545.72328930
-Hartree energ DENC = -32359.21793688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2976.55714711
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.01164292
eigenvalues EBANDS = -12559.00620062
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2574.37231220 eV
energy without entropy = -2574.38395512 energy(sigma->0) = -2574.37619317
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.2762202E+03 (-0.9741827E+02)
number of electron 1204.0000417 magnetization
augmentation part 55.2443892 magnetization
Broyden mixing:
rms(total) = 0.51182E+01 rms(broyden)= 0.51155E+01
rms(prec ) = 0.53297E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1170
1.1170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18545.72328930
-Hartree energ DENC = -34820.86981431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3138.98377761
PAW double counting = 74338.23662926 -73352.88543297
entropy T*S EENTRO = 0.02464096
eigenvalues EBANDS = -9948.32245538
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2298.15214759 eV
energy without entropy = -2298.17678855 energy(sigma->0) = -2298.16036124
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.1323691E+02 (-0.5530939E+01)
number of electron 1204.0000414 magnetization
augmentation part 53.9277586 magnetization
Broyden mixing:
rms(total) = 0.23605E+01 rms(broyden)= 0.23601E+01
rms(prec ) = 0.24937E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2568
1.2568 1.2568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18545.72328930
-Hartree energ DENC = -35304.57095686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3174.83759407
PAW double counting = 105697.56752851 -104712.35723445
entropy T*S EENTRO = 0.02382651
eigenvalues EBANDS = -9487.09650439
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2284.91523937 eV
energy without entropy = -2284.93906588 energy(sigma->0) = -2284.92318154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.3935189E+01 (-0.9257846E+00)
number of electron 1204.0000417 magnetization
augmentation part 54.4300871 magnetization
Broyden mixing:
rms(total) = 0.95022E+00 rms(broyden)= 0.95011E+00
rms(prec ) = 0.10290E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4693
2.2533 1.0773 1.0773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18545.72328930
-Hartree energ DENC = -35561.32540182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3194.63932006
PAW double counting = 121066.65118510 -120081.54918654
entropy T*S EENTRO = 0.03538095
eigenvalues EBANDS = -9246.11185518
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2280.98005019 eV
energy without entropy = -2281.01543114 energy(sigma->0) = -2280.99184384
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.9089888E+00 (-0.2126354E+00)
number of electron 1204.0000413 magnetization
augmentation part 54.0625007 magnetization
Broyden mixing:
rms(total) = 0.21021E+00 rms(broyden)= 0.21009E+00
rms(prec ) = 0.25341E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4024
2.3080 1.3509 0.9753 0.9753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18545.72328930
-Hartree energ DENC = -35833.89038073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3213.85773110
PAW double counting = 131232.64500189 -130248.90811515
entropy T*S EENTRO = 0.03363031
eigenvalues EBANDS = -8990.48943607
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2280.07106140 eV
energy without entropy = -2280.10469171 energy(sigma->0) = -2280.08227150
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.3118462E-01 (-0.3647197E-01)
number of electron 1204.0000414 magnetization
augmentation part 54.1069258 magnetization
Broyden mixing:
rms(total) = 0.14294E+00 rms(broyden)= 0.14291E+00
rms(prec ) = 0.17424E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3858
2.2436 1.6687 1.0200 1.0200 0.9766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18545.72328930
-Hartree energ DENC = -35866.37638756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3215.37716269
PAW double counting = 131389.13401429 -130405.10925878
entropy T*S EENTRO = 0.03690301
eigenvalues EBANDS = -8959.84518692
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2280.10224602 eV
energy without entropy = -2280.13914903 energy(sigma->0) = -2280.11454702
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1294039E-01 (-0.1492444E-01)
number of electron 1204.0000415 magnetization
augmentation part 54.1587444 magnetization
Broyden mixing:
rms(total) = 0.13504E+00 rms(broyden)= 0.13486E+00
rms(prec ) = 0.17773E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2954
2.1546 2.0279 1.0385 1.0385 0.7566 0.7566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18545.72328930
-Hartree energ DENC = -35894.45652928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3216.44400477
PAW double counting = 130882.94533477 -129898.74981724
entropy T*S EENTRO = 0.03941115
eigenvalues EBANDS = -8933.01809783
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2280.11518641 eV
energy without entropy = -2280.15459756 energy(sigma->0) = -2280.12832346
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.9642470E-02 (-0.5602997E-01)
number of electron 1204.0000414 magnetization
augmentation part 54.1338410 magnetization
Broyden mixing:
rms(total) = 0.61168E-01 rms(broyden)= 0.60979E-01
rms(prec ) = 0.82801E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2788
2.2992 2.2992 1.0722 1.0722 0.9137 0.9137 0.3809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18545.72328930
-Hartree energ DENC = -35904.68007263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3216.87048913
PAW double counting = 130819.00136583 -129834.77611267
entropy T*S EENTRO = 0.02675292
eigenvalues EBANDS = -8923.22847377
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2280.10554394 eV
energy without entropy = -2280.13229686 energy(sigma->0) = -2280.11446158
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.1113165E-01 (-0.2347961E-02)
number of electron 1204.0000414 magnetization
augmentation part 54.1241841 magnetization
Broyden mixing:
rms(total) = 0.30656E-01 rms(broyden)= 0.30643E-01
rms(prec ) = 0.48794E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3253
2.5790 2.4883 1.1031 1.1031 1.0433 0.9198 0.9198 0.4460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18545.72328930
-Hartree energ DENC = -35920.22699251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3217.52015723
PAW double counting = 130763.53464267 -129779.25960230
entropy T*S EENTRO = 0.02586766
eigenvalues EBANDS = -8908.36899229
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2280.09441229 eV
energy without entropy = -2280.12027995 energy(sigma->0) = -2280.10303484
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.9326714E-02 (-0.1830894E-02)
number of electron 1204.0000414 magnetization
augmentation part 54.1172103 magnetization
Broyden mixing:
rms(total) = 0.17058E-01 rms(broyden)= 0.17036E-01
rms(prec ) = 0.27546E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3377
2.8663 2.4309 1.0501 1.0501 1.2165 1.0914 0.9458 0.9458 0.4426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18545.72328930
-Hartree energ DENC = -35932.11470667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3217.91713661
PAW double counting = 130676.93414194 -129692.60902160
entropy T*S EENTRO = 0.02663888
eigenvalues EBANDS = -8896.91978198
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2280.08508557 eV
energy without entropy = -2280.11172445 energy(sigma->0) = -2280.09396520
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.2504061E-02 (-0.1310285E-02)
number of electron 1204.0000414 magnetization
augmentation part 54.1162789 magnetization
Broyden mixing:
rms(total) = 0.13698E-01 rms(broyden)= 0.13686E-01
rms(prec ) = 0.19055E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3042
2.9478 2.4320 1.3326 1.0447 1.0447 1.1409 0.9327 0.9327 0.7905 0.4432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18545.72328930
-Hartree energ DENC = -35936.01986855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3217.98965760
PAW double counting = 130668.15124013 -129683.79665477
entropy T*S EENTRO = 0.02717932
eigenvalues EBANDS = -8893.11464248
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2280.08258151 eV
energy without entropy = -2280.10976083 energy(sigma->0) = -2280.09164129
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.1147060E-02 (-0.2954275E-03)
number of electron 1204.0000414 magnetization
augmentation part 54.1163434 magnetization
Broyden mixing:
rms(total) = 0.94373E-02 rms(broyden)= 0.94340E-02
rms(prec ) = 0.13318E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4083
3.2868 2.5565 2.2141 1.0862 1.0862 1.1525 1.0107 1.0107 0.8224 0.8224
0.4425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18545.72328930
-Hartree energ DENC = -35937.69653247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3217.99980542
PAW double counting = 130684.00321672 -129699.63751467
entropy T*S EENTRO = 0.02682091
eigenvalues EBANDS = -8891.45773760
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2280.08143445 eV
energy without entropy = -2280.10825536 energy(sigma->0) = -2280.09037475
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1048329E-02 (-0.7845229E-04)
number of electron 1204.0000414 magnetization
augmentation part 54.1144745 magnetization
Broyden mixing:
rms(total) = 0.46348E-02 rms(broyden)= 0.46298E-02
rms(prec ) = 0.68614E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4679
4.1521 2.5629 2.3317 1.0798 1.0798 1.1046 1.1046 1.0292 1.0292 0.8490
0.8490 0.4425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18545.72328930
-Hartree energ DENC = -35939.69161559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3218.00900603
PAW double counting = 130719.12838882 -129734.75602635
entropy T*S EENTRO = 0.02619352
eigenvalues EBANDS = -8889.47683980
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2280.08038612 eV
energy without entropy = -2280.10657964 energy(sigma->0) = -2280.08911730
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.1811874E-03 (-0.1065631E-03)
number of electron 1204.0000414 magnetization
augmentation part 54.1133265 magnetization
Broyden mixing:
rms(total) = 0.40671E-02 rms(broyden)= 0.40636E-02
rms(prec ) = 0.52814E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4171
4.3490 2.5686 2.3544 1.0248 1.0248 1.1219 1.1219 1.0824 1.0824 0.8368
0.8368 0.4424 0.5756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18545.72328930
-Hartree energ DENC = -35940.38439177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3218.00561005
PAW double counting = 130721.54210932 -129737.16911586
entropy T*S EENTRO = 0.02560449
eigenvalues EBANDS = -8888.78052842
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2280.08020494 eV
energy without entropy = -2280.10580943 energy(sigma->0) = -2280.08873977
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.4350205E-04 (-0.4721483E-04)
number of electron 1204.0000414 magnetization
augmentation part 54.1140412 magnetization
Broyden mixing:
rms(total) = 0.35818E-02 rms(broyden)= 0.35791E-02
rms(prec ) = 0.45802E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4238
4.3611 2.5329 2.4241 1.2646 1.2646 1.1464 0.9569 0.9569 1.0413 0.8927
0.8927 0.4425 0.8780 0.8780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18545.72328930
-Hartree energ DENC = -35940.28691557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3217.99167607
PAW double counting = 130721.09259170 -129736.72013393
entropy T*S EENTRO = 0.02525155
eigenvalues EBANDS = -8888.86313850
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2280.08016143 eV
energy without entropy = -2280.10541298 energy(sigma->0) = -2280.08857862
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.5823316E-04 (-0.5511886E-05)
number of electron 1204.0000414 magnetization
augmentation part 54.1139167 magnetization
Broyden mixing:
rms(total) = 0.24214E-02 rms(broyden)= 0.24210E-02
rms(prec ) = 0.34457E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5389
5.1640 2.7337 2.5184 1.9850 0.9664 0.9664 0.4425 1.3499 1.2209 1.2209
1.0026 1.0026 0.8445 0.8445 0.8209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18545.72328930
-Hartree energ DENC = -35940.39410028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3217.98969878
PAW double counting = 130725.62279417 -129741.25216414
entropy T*S EENTRO = 0.02496762
eigenvalues EBANDS = -8888.75180660
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2280.08010320 eV
energy without entropy = -2280.10507082 energy(sigma->0) = -2280.08842574
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.9848257E-04 (-0.1387569E-04)
number of electron 1204.0000414 magnetization
augmentation part 54.1140186 magnetization
Broyden mixing:
rms(total) = 0.19463E-02 rms(broyden)= 0.19448E-02
rms(prec ) = 0.25243E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5394
5.2661 2.9240 2.5666 2.1918 1.6596 0.8817 0.8817 1.0694 1.0694 0.4425
0.9024 0.9024 1.0155 1.0155 1.0156 0.8271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18545.72328930
-Hartree energ DENC = -35940.23756117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3217.97035163
PAW double counting = 130727.54957044 -129743.18242536
entropy T*S EENTRO = 0.02442771
eigenvalues EBANDS = -8888.88487521
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2280.08000472 eV
energy without entropy = -2280.10443243 energy(sigma->0) = -2280.08814729
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.1502399E-04 (-0.1073047E-04)
number of electron 1204.0000414 magnetization
augmentation part 54.1143986 magnetization
Broyden mixing:
rms(total) = 0.15508E-02 rms(broyden)= 0.15499E-02
rms(prec ) = 0.19118E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4888
5.2787 2.9039 2.5706 1.9903 1.9903 0.8899 0.8899 1.0887 1.0887 1.0618
1.0618 0.9055 0.9055 0.9823 0.7832 0.4425 0.4760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18545.72328930
-Hartree energ DENC = -35940.15648708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3217.96565755
PAW double counting = 130725.82034463 -129741.45285285
entropy T*S EENTRO = 0.02430996
eigenvalues EBANDS = -8888.96146915
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2280.07998969 eV
energy without entropy = -2280.10429965 energy(sigma->0) = -2280.08809301
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) : 0.4390313E-06 (-0.2913016E-05)
number of electron 1204.0000414 magnetization
augmentation part 54.1143986 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18545.72328930
-Hartree energ DENC = -35940.13448058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3217.96610726
PAW double counting = 130725.57768232 -129741.20995226
entropy T*S EENTRO = 0.02431958
eigenvalues EBANDS = -8888.98417283
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2280.07998925 eV
energy without entropy = -2280.10430884 energy(sigma->0) = -2280.08809578
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -89.4566 2 -89.9240 3 -90.2597 4 -88.6284 5 -89.5891
6 -88.8582 7 -89.9714 8 -89.2222 9 -89.2060 10 -88.7911
11 -89.0283 12 -88.8209 13 -89.3649 14 -88.6844 15 -88.5370
16 -89.8345 17 -89.8653 18 -90.1048 19 -90.9634 20 -89.5580
21 -88.6030 22 -89.4388 23 -88.9559 24 -88.1475 25 -90.0873
26 -89.0111 27 -89.2506 28 -90.0164 29 -89.0613 30 -89.1319
31 -87.6430 32 -89.1001 33 -89.2872 34 -89.1179 35 -89.9559
36 -88.8054 37 -88.5026 38 -89.2379 39 -87.9143 40 -90.6171
41 -91.3148 42 -90.9094 43 -90.0704 44 -88.9525 45 -89.8220
46 -89.1500 47 -90.0696 48 -88.5061 49 -90.4570 50 -89.1074
51 -88.8465 52 -89.2725 53 -88.5169 54 -89.3218 55 -89.4172
56 -89.2259 57 -89.1844 58 -88.9326 59 -88.9997 60 -89.3533
61 -89.4206 62 -89.4299 63 -89.6712 64 -89.7418 65 -88.0313
66 -90.3798 67 -90.1637 68 -89.2591 69 -89.7787 70 -54.0016
71 -54.2144 72 -52.8019 73 -53.3741 74 -52.8174 75 -53.2822
76 -53.0463 77 -53.0282 78 -54.7117 79 -52.6766 80 -52.9285
81 -53.3288 82 -53.2015 83 -52.8542 84 -52.7959 85 -53.0510
86 -53.1530 87 -52.2133 88 -52.4342 89 -53.6166 90 -53.0473
91 -52.7633 92 -53.3411 93 -51.8338 94 -53.3402 95 -54.1691
96 -52.8236 97 -53.3786 98 -53.0690 99 -53.3274 100 -53.2296
101 -54.3570 102 -53.0949 103 -53.0429 104 -53.0997 105 -53.3259
106 -53.3030 107 -52.5331 108 -52.8384 109 -52.6829 110 -52.4907
111 -53.0948 112 -52.3742 113 -51.5339 114 -54.4781 115 -52.7941
116 -53.6978 117 -53.1436 118 -52.6194 119 -53.3135 120 -52.8318
121 -52.7476 122 -53.1227 123 -52.6193 124 -53.0709 125 -52.5922
126 -53.5668 127 -53.3454 128 -54.0274 129 -75.2797 130 -75.0272
131 -75.2773 132 -75.4044 133 -75.0459 134 -75.3506 135 -74.9064
136 -75.2066 137 -75.6802 138 -76.4845 139 -75.1676 140 -74.9124
141 -75.5529 142 -75.5521 143 -74.5872 144 -75.6493 145 -75.9579
146 -75.6443 147 -75.9547 148 -77.2504 149 -76.0782 150 -75.5107
151 -75.4958 152 -75.3294 153 -75.0950 154 -75.1879 155 -75.5299
156 -75.5258 157 -75.2598 158 -75.6118 159 -75.5502 160 -75.4191
161 -74.3763 162 -75.1404 163 -71.5175 164 -74.4228 165 -74.9804
166 -74.9831 167 -75.2979 168 -74.8204 169 -75.3828 170 -74.9927
171 -75.2326 172 -74.8816 173 -75.2244 174 -74.9055 175 -75.1244
176 -75.1005 177 -74.6393 178 -73.5057 179 -76.0424 180 -75.9846
181 -76.1013 182 -77.2278 183 -75.6214 184 -75.5055 185 -75.1700
186 -75.3839 187 -75.0668 188 -75.3735 189 -74.1467 190 -75.8256
191 -76.4838 192 -75.6890 193 -74.8844 194 -75.4771 195 -75.0004
196 -75.3860 197 -75.4468 198 -75.3951 199 -75.4755 200 -75.3695
201 -75.2433 202 -75.1033 203 -75.4625 204 -75.3901 205 -75.4124
206 -75.3573 207 -75.1486 208 -75.6003 209 -75.5671 210 -75.3760
211 -75.4167 212 -75.5162 213 -75.3515 214 -75.3143 215 -75.5006
216 -75.1460 217 -36.7712 218 -35.7983 219 -35.1224 220 -36.9824
221 -35.7297 222 -37.0397 223 -35.1314 224 -35.0249 225 -35.4279
226 -34.8900 227 -33.9343 228 -35.2607 229 -37.5999 230 -35.2073
231 -35.4040 232 -35.3844 233 -36.6449 234 -36.6181 235 -35.5820
236 -35.9885 237 -35.3901 238 -37.6587 239 -37.9618 240 -36.9084
241 -37.1539 242 -36.6915 243 -37.0644 244 -36.9953 245 -37.0093
246 -36.5437 247 -36.8006 248 -37.2209 249 -37.0879 250 -36.5375
251 -36.8682 252 -36.8900 253 -37.0872 254 -36.1991 255 -36.1151
256 -36.8423 257 -36.9709 258 -36.4338 259 -37.1274 260 -36.0433
261 -37.3268 262 -38.0619 263 -36.8370 264 -37.2438 265 -36.9696
266 -37.1135 267 -37.1672 268 -36.9807 269 -36.8414 270 -37.1952
271 -37.2958 272 -36.9462 273 -37.7104 274 -37.9485 275 -36.9744
276 -37.1736 277 -36.8345 278 -37.2272 279 -36.9641 280 -37.0463
281 -36.5015 282 -36.5867 283 -37.2221 284 -37.0674 285 -36.7318
286 -36.8111 287 -36.8275 288 -37.0820 289 -36.1595 290 -36.6216
291 -36.8772 292 -37.0028 293 -36.3484 294 -37.0489 295 -36.1069
296 -37.3857 297 -38.2198 298 -36.9092 299 -37.0850 300 -36.9220
301 -37.0964 302 -37.2466 303 -37.0137 304 -36.9733 305 -37.1575
306 -37.3825 307 -37.1483 308 -36.5838 309 -36.5291 310 -36.6453
311 -36.7575 312 -36.7018 313 -36.7962 314 -36.5938 315 -36.5973
316 -36.6332 317 -36.3040 318 -36.1756 319 -36.4844 320 -37.0340
321 -36.9415 322 -37.1451 323 -36.3178 324 -36.4524 325 -36.3895
326 -35.5118 327 -35.5246 328 -35.4834 329 -37.6625 330 -38.0465
331 -38.0047 332 -36.8308 333 -36.7223 334 -36.8049 335 -37.5476
336 -37.4121 337 -37.1774 338 -37.1102 339 -37.1099 340 -37.3051
341 -36.4797 342 -36.5932 343 -36.4388 344 -37.1438 345 -37.1988
346 -37.2393 347 -36.6418 348 -36.6473 349 -36.6302 350 -36.6697
351 -36.5833 352 -36.5387 353 -36.9891 354 -36.9321 355 -36.9151
356 -36.5238 357 -36.6302 358 -36.4704 359 -36.8162 360 -36.8410
361 -36.9983 362 -36.4122 363 -36.5080 364 -36.5050 365 -37.4014
366 -37.5847 367 -37.5060 368 -37.1414 369 -37.1783 370 -37.2934
371 -39.2129 372 -36.6841 373 -36.9743 374 -39.7794 375 -39.5454
376 -38.9516 377 -39.7281 378 -36.3009 379 -36.4911 380 -36.1680
E-fermi : 0.8008 XC(G=0): -7.2153 alpha+bet : -6.6907
Fermi energy: 0.8007730647
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6334 2.00000
2 -21.1998 2.00000
3 -20.6600 2.00000
4 -20.5250 2.00000
5 -20.5044 2.00000
6 -20.4027 2.00000
7 -20.3438 2.00000
8 -20.2492 2.00000
9 -20.2460 2.00000
10 -20.2138 2.00000
11 -20.1883 2.00000
12 -20.1579 2.00000
13 -20.1497 2.00000
14 -20.1078 2.00000
15 -20.0977 2.00000
16 -20.0771 2.00000
17 -20.0246 2.00000
18 -19.9251 2.00000
19 -19.8808 2.00000
20 -19.8372 2.00000
21 -19.8046 2.00000
22 -19.7750 2.00000
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771 7.0151 0.00000
772 7.0239 0.00000
773 7.0275 0.00000
774 7.0434 0.00000
775 7.0602 0.00000
776 7.0726 0.00000
777 7.0863 0.00000
778 7.1014 0.00000
779 7.1101 0.00000
780 7.1382 0.00000
781 7.1446 0.00000
782 7.1621 0.00000
783 7.1650 0.00000
784 7.1846 0.00000
785 7.1900 0.00000
786 7.2004 0.00000
787 7.2078 0.00000
788 7.2430 0.00000
789 7.2492 0.00000
790 7.2584 0.00000
791 7.2746 0.00000
792 7.2873 0.00000
793 7.3031 0.00000
794 7.3242 0.00000
795 7.3357 0.00000
796 7.3562 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
19.119 26.678 0.002 0.011 -0.014 0.005 0.021 -0.026
26.678 37.232 0.003 0.016 -0.020 0.006 0.030 -0.037
0.002 0.003 4.273 0.001 0.002 7.968 0.001 0.003
0.011 0.016 0.001 4.273 0.000 0.001 7.968 0.001
-0.014 -0.020 0.002 0.000 4.276 0.003 0.001 7.975
0.005 0.006 7.968 0.001 0.003 14.868 0.002 0.006
0.021 0.030 0.001 7.968 0.001 0.002 14.869 0.001
-0.026 -0.037 0.003 0.001 7.975 0.006 0.001 14.881
total augmentation occupancy for first ion, spin component: 1
7.519 -3.346 0.108 -0.984 -1.042 -0.044 0.386 0.449
-3.346 1.633 -0.102 0.558 0.847 0.036 -0.208 -0.329
0.108 -0.102 3.299 0.095 -0.274 -0.842 -0.019 0.062
-0.984 0.558 0.095 3.634 0.606 -0.019 -0.939 -0.297
-1.042 0.847 -0.274 0.606 4.421 0.062 -0.293 -1.334
-0.044 0.036 -0.842 -0.019 0.062 0.224 0.003 -0.013
0.386 -0.208 -0.019 -0.939 -0.293 0.003 0.258 0.123
0.449 -0.329 0.062 -0.297 -1.334 -0.013 0.123 0.421
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1014.70409 1014.70409 1014.70409
Ewald -5195.76519 -8284.60900 -5065.99042 654.41987 -1730.56368 946.56799
Hartree 13000.90409 10491.24110 12447.95827 421.22020 -1728.61818 457.51352
E(xc) -4970.13637 -4971.79535 -4969.22447 1.45930 0.60230 1.37890
Local -22762.96059-17209.58187-22262.91461 -1041.69443 3511.53999 -1329.43505
n-local -576.55674 -579.97928 -543.65017 -12.41075 -4.10356 6.64875
augment 254.48761 256.49815 246.41225 0.64110 -2.24369 -5.02754
Kinetic 19045.95165 19129.38905 18932.33734 -20.31611 -36.81705 -104.49379
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -189.3714652 -154.1331210 -200.3677090 3.3191773 9.7961297 -26.8472126
in kB -60.4518600 -49.2029453 -63.9621216 1.0595601 3.1271568 -8.5702666
external PRESSURE = -57.8723090 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5018.98
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.000000000 0.058309038 0.000000000 0.000000000
0.000000000 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
0.000000000 0.000000000 17.064250000 0.000000000 0.000000000 0.058602048
length of vectors
17.150000000 17.150000000 17.064250000 0.058309038 0.058309038 0.058602048
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.164E+02 0.178E+02 0.243E+02 -.735E-12 0.973E-12 -.478E-12 0.164E+02 -.178E+02 -.243E+02 -.283E-01 -.321E-01 0.139E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68260 1.48196 16.98349 -0.004442 0.031261 0.010288
4.51192 1.47389 6.55773 -0.030811 -0.023944 0.040809
16.87597 4.72591 0.68116 -0.004433 -0.024889 -0.075633
5.33546 4.12213 5.02788 -0.076409 -0.013373 0.088896
1.70134 1.81388 8.96160 0.040767 0.011645 -0.023740
4.82048 1.79517 13.38898 -0.018415 -0.050683 -0.019175
1.63879 4.66884 10.55981 -0.029726 -0.061433 0.051992
4.62714 4.61593 11.93206 -0.041077 -0.051222 -0.035105
0.30415 7.88803 16.91744 0.032683 -0.039646 0.037467
4.34529 7.13244 6.11939 0.002990 -0.044024 0.023535
1.16483 10.23150 2.21916 0.054550 -0.014601 -0.093135
4.20851 9.48910 3.73917 -0.015001 0.032633 0.000583
1.47865 6.44628 7.89853 0.008583 0.118597 -0.051321
4.95360 6.83546 14.35569 0.007403 0.045349 0.027566
5.07813 9.97622 13.78964 0.000445 0.013669 -0.054112
1.38411 13.25095 0.05138 0.009134 0.002813 -0.031607
4.49226 13.77485 7.01915 0.019241 -0.072725 0.043296
1.68680 15.88372 2.18437 0.010030 0.057945 0.028566
4.13452 15.98144 4.62793 0.019495 0.000611 -0.015863
1.47603 14.59301 7.93833 0.031812 -0.092058 -0.078009
4.43313 13.02181 14.71485 -0.023102 0.021341 -0.030112
1.61089 16.18397 10.67102 0.073423 0.031429 0.038019
4.64796 15.86223 12.31361 -0.034415 0.001794 0.015190
6.90397 2.10416 15.62087 0.088887 0.034458 0.126851
9.98333 1.59602 6.50736 0.044705 -0.002985 0.020667
7.06163 5.23310 2.92794 0.027054 -0.044074 0.091860
9.74862 4.05870 4.25513 0.022535 0.049044 -0.007794
7.27078 1.45434 8.39030 -0.005841 0.029922 -0.023635
9.87674 2.04098 14.55047 -0.024418 -0.057417 0.075985
7.52179 4.33728 9.94515 -0.071544 -0.005558 0.003513
9.80432 4.37585 12.37675 0.075363 -0.056486 -0.055428
7.22703 7.00120 0.32612 0.012342 0.014961 -0.033743
9.98841 7.34624 5.63040 -0.009229 -0.015856 -0.047083
6.99006 9.88774 2.00684 0.008894 -0.028461 0.013271
9.74385 10.17000 3.86917 -0.011201 0.033024 0.054133
7.65132 6.85579 7.86096 -0.073201 0.009433 0.016125
7.63974 11.17306 11.26403 -0.032954 -0.007637 -0.012960
10.27024 11.37035 12.80233 -0.050964 -0.003657 0.003877
7.18933 12.18774 16.52505 0.016973 -0.027631 0.035459
10.24634 13.24454 6.55485 0.003057 -0.045510 -0.005678
7.11713 15.96811 3.31425 -0.072462 0.006035 0.052635
9.99017 15.98228 4.67498 -0.064434 -0.017265 0.064081
7.47228 13.64098 8.57579 -0.010266 -0.043167 -0.030717
10.23208 13.78718 14.70116 -0.039341 -0.000935 0.033678
7.35958 16.13875 10.55203 -0.048467 -0.015170 -0.008248
9.58610 16.50548 12.95417 0.040783 -0.017498 -0.006885
12.33888 1.15356 16.63529 0.032391 0.005709 -0.011373
15.96986 1.31247 7.49247 0.000966 -0.014023 0.047232
14.07196 3.25485 1.47968 0.019720 0.073969 0.013290
15.38630 2.99032 4.63054 -0.009401 0.029064 0.035990
12.91555 1.79930 8.91993 0.018085 -0.050746 -0.048924
15.45729 0.15136 15.50115 -0.056903 0.034474 0.066169
13.02646 3.86861 11.37894 0.016886 0.083685 0.037296
15.90040 5.01664 12.20795 0.007185 0.021398 0.006235
13.26688 8.02158 16.88070 -0.087598 -0.020894 0.037688
16.99845 5.51851 5.55122 -0.051793 -0.024869 -0.028812
12.13673 10.55515 1.52974 0.008151 0.034487 0.012362
16.79739 10.30187 5.13752 -0.075142 -0.029503 0.092349
15.29525 8.17050 14.32146 0.052998 -0.025424 -0.054124
12.36077 12.13961 11.04262 -0.072975 0.018323 0.092366
14.93067 11.26779 12.87273 -0.043110 -0.087974 -0.036980
12.63131 13.57243 16.74606 0.035683 -0.044157 0.005188
16.03766 13.07286 6.76527 0.003973 -0.000183 0.041938
11.95386 16.26116 2.00800 0.028120 -0.053779 -0.002736
14.36042 13.41590 4.28806 -0.046621 0.015924 0.043383
13.17823 13.25468 8.44837 -0.008008 0.023130 -0.067343
15.66630 13.28047 15.19854 -0.004519 0.027548 0.021015
13.63914 15.77171 10.62914 0.016010 0.049823 -0.039148
16.18741 15.95208 12.67528 0.032517 -0.051236 -0.001064
1.37041 0.57066 1.54719 0.042598 -0.046015 -0.046729
0.90841 3.41851 0.01487 -0.033021 -0.038329 0.111010
4.03752 5.43116 5.35059 0.072965 -0.019455 0.068226
3.22697 2.14685 7.83344 -0.024879 -0.047907 -0.013918
5.82122 5.02196 10.53125 0.070687 0.017143 0.051420
17.04942 9.11864 1.24837 0.019796 0.046533 -0.028800
2.78391 9.21207 2.48199 -0.074586 -0.002253 0.073534
2.83062 7.56917 7.23248 -0.024375 -0.056640 -0.032021
17.14284 8.39278 9.13780 -0.030006 0.079186 -0.054502
3.99143 11.55738 13.49029 -0.013012 -0.049489 0.073053
6.44845 10.12147 12.38267 0.040155 0.026967 0.050823
16.95484 8.50732 15.20058 -0.041570 0.040215 -0.029385
1.45411 12.03100 1.54892 0.030564 -0.042075 -0.038575
4.82594 14.80696 13.93120 0.029686 -0.049947 -0.013800
3.14729 15.33222 11.31367 -0.038827 0.063872 0.060008
3.05165 12.98256 16.16864 -0.034181 -0.025429 -0.073887
10.49334 5.76083 4.69443 -0.038424 -0.046653 0.092894
11.52658 4.95881 11.67310 0.016306 -0.080391 0.053448
8.56533 2.92251 15.52289 -0.053460 -0.036063 -0.073951
10.16085 11.45864 5.54112 0.026449 0.033258 -0.065002
5.82426 7.27820 7.36365 0.046328 0.028491 -0.074454
6.51056 6.75216 15.55860 -0.030043 -0.022257 0.011871
6.90046 12.26209 9.81734 0.018434 0.021579 0.014910
8.82574 12.88154 15.47454 0.031684 0.000105 0.117466
15.85326 1.43937 5.58857 -0.001821 0.000784 -0.066387
15.29837 2.54543 2.72306 0.009731 -0.033071 -0.036622
14.67736 2.32135 8.38495 -0.050384 -0.019211 -0.086639
11.66033 2.01766 7.38702 -0.054887 0.021654 0.060805
12.71308 0.12857 9.86457 0.070468 -0.002473 -0.040245
15.40680 6.33482 13.61017 -0.037705 0.044614 -0.060897
13.58260 0.37024 15.47134 0.034504 -0.066041 0.076539
11.77096 6.99071 7.65679 0.012446 -0.048357 0.019151
14.68910 9.39865 12.99446 -0.048922 0.058038 0.052881
11.79598 11.93582 0.26112 0.022324 0.065464 0.058422
15.59927 14.26971 5.42727 -0.008326 0.035405 -0.005784
12.65016 14.64804 1.27723 0.018956 0.054781 -0.018073
16.40788 14.38486 13.76317 -0.035766 0.037019 0.012413
6.81227 4.16516 6.12082 0.065025 -0.007018 -0.074702
3.48157 2.11613 14.61662 -0.021925 0.050697 -0.002136
3.44251 6.39556 15.34584 0.015848 -0.049595 -0.025750
4.72560 9.80110 15.64572 -0.020748 -0.023655 0.069892
1.39112 15.81565 6.54930 -0.024193 0.083522 0.010786
7.10053 6.82667 3.83969 0.004157 0.025190 -0.087366
7.65898 10.48039 15.79026 -0.015303 0.000482 0.085721
7.42166 15.85070 1.54073 0.035193 -0.005423 -0.106417
15.57483 16.72319 8.03500 -0.019490 0.009180 -0.118523
13.08059 4.75045 1.84909 0.057541 -0.044134 0.047103
15.91438 16.00264 16.74736 0.025318 -0.085225 -0.053885
13.35553 2.60502 12.70691 -0.001401 -0.085624 -0.035016
0.56309 6.59079 4.21803 0.041340 0.024558 -0.012553
15.20028 9.39252 4.85577 0.086709 -0.016704 -0.040834
11.05706 13.47136 10.72695 0.060547 -0.014809 -0.026013
15.24178 13.02002 2.69147 0.062724 -0.006490 -0.036955
12.85638 15.26728 12.24225 -0.045382 -0.039852 0.037071
4.42563 11.95417 6.71973 -0.014414 0.071244 -0.056885
8.14858 8.21012 9.01839 0.045886 0.000482 -0.020546
13.25849 17.02623 3.09794 -0.000314 0.060940 -0.042818
13.76164 3.77612 5.09557 0.009081 -0.034176 -0.104530
11.41585 6.90374 15.28227 -0.096561 -0.015330 -0.012549
4.67397 2.62454 5.38761 0.011801 0.060549 -0.081484
5.78783 4.27509 3.43001 0.030447 0.000112 -0.166161
0.36464 1.69957 8.00942 -0.039184 0.001943 -0.046903
1.82694 0.52108 9.97889 0.006525 -0.038630 0.035224
4.78335 3.01561 12.29497 0.000026 0.060895 -0.080933
1.53341 3.14566 9.94249 -0.010369 0.029055 0.035925
4.98787 5.61633 13.19286 0.029972 0.008236 0.031934
2.99329 4.81010 11.49489 0.054882 -0.001286 0.052942
16.33170 1.39840 16.23654 -0.011445 0.016840 0.009863
16.82559 6.26784 0.09772 -0.003665 0.026681 -0.013900
4.33068 8.27322 4.88015 0.006047 -0.005387 -0.016258
5.63962 9.69475 2.96103 -0.009926 0.000389 0.013283
0.96510 5.35844 6.76334 0.037658 -0.080863 0.012091
1.87614 5.69281 9.28940 0.049210 -0.011368 0.044235
4.79029 8.28763 13.52442 0.002003 0.003012 -0.057306
0.09755 7.35374 8.16197 0.003970 -0.042569 -0.073341
4.29545 14.65710 5.59106 -0.004409 0.011992 -0.052450
1.66100 14.75355 0.94910 0.006072 -0.042773 -0.056765
4.09345 0.13599 5.61969 -0.012604 0.021658 0.023641
5.63096 16.05922 3.82873 -0.006086 0.003823 -0.002581
3.01837 15.90918 3.36960 -0.034680 -0.009249 -0.062043
3.10008 14.09643 7.91664 -0.043034 -0.000281 0.055445
0.24817 13.47429 7.65736 0.037145 0.001644 0.032617
1.13310 15.18632 9.42653 -0.062470 0.007927 0.084841
4.58666 0.32140 12.70702 -0.007411 -0.004853 -0.011270
5.93974 15.72108 11.25764 0.015684 -0.008176 -0.028618
17.02850 13.16093 16.26487 0.012747 -0.009374 0.029437
9.67429 2.88654 5.47311 -0.016819 -0.011932 0.030846
8.40013 4.29460 3.32257 -0.043006 -0.001186 -0.028939
8.64890 1.34756 7.45539 0.003605 -0.013745 -0.002168
5.94426 1.23667 7.38903 -0.011340 -0.016045 -0.014810
7.25373 0.30245 9.56113 -0.003374 -0.012959 0.036918
10.18751 2.86976 13.16993 0.034462 0.052465 -0.126515
7.22545 2.90268 9.13440 -0.009979 0.014101 0.017060
9.18237 5.39171 13.39759 -0.046496 0.080757 0.106376
8.75066 4.11255 11.00663 0.041657 -0.032523 0.013366
6.28431 1.79413 14.12740 -0.020605 -0.032151 -0.146437
6.88087 5.68378 1.34064 -0.027675 -0.005287 -0.137917
9.85250 8.69248 4.65646 -0.012168 0.006336 -0.017738
7.04117 8.42612 1.16555 -0.006039 -0.007891 -0.006579
10.92382 10.34116 2.68245 -0.001485 -0.005529 -0.012682
8.29171 10.10307 3.08001 0.004507 0.001407 0.011306
8.66980 6.97971 6.55156 0.024898 -0.006552 -0.058043
7.88044 5.44230 8.72233 0.026618 0.010341 -0.024847
10.14034 10.04816 13.76126 -0.009798 -0.023527 0.084238
10.87173 12.62380 13.66161 0.052864 0.006068 -0.008176
11.34378 10.95517 11.60394 0.050064 -0.037269 -0.082183
8.81996 11.87208 12.19981 0.014241 0.037954 0.019596
8.85701 6.92857 0.05670 -0.036159 0.073131 0.127155
6.88121 11.19828 1.08050 -0.022012 0.072177 -0.024969
10.28318 14.61367 5.54344 0.010740 -0.002425 0.004392
10.20258 0.20539 5.54728 0.011158 0.027937 0.018137
10.69897 16.02900 3.17131 0.030074 -0.000100 -0.108292
8.31753 15.92992 4.34285 0.084410 -0.003084 0.102504
8.84029 13.37183 7.54984 0.003973 -0.005532 -0.006000
6.02915 14.02378 7.70580 0.004735 0.020062 -0.007593
9.79798 15.09514 13.77282 -0.006409 -0.003531 -0.002303
7.83590 14.92485 9.53788 0.031991 0.008751 -0.002193
9.35754 0.52810 14.08094 -0.020905 0.044223 0.062416
8.42231 16.36964 11.78582 -0.005883 0.007005 0.020424
5.80796 12.65258 15.55637 0.021347 -0.008284 0.008402
11.65146 0.18955 0.75561 -0.056542 0.002747 -0.009071
13.23801 2.28673 0.48798 -0.036367 -0.034345 -0.028607
16.61802 4.08113 4.84810 0.000539 -0.028557 -0.021901
12.64312 3.04296 9.98829 -0.045359 -0.007264 -0.069995
0.21286 5.11260 11.33550 -0.005280 0.007993 -0.001062
14.52946 4.73298 11.28864 -0.037469 -0.008123 -0.054191
11.18441 1.80478 15.65242 -0.010859 0.022808 -0.020790
14.28741 7.45125 0.97303 0.047135 -0.024224 0.123060
12.46693 9.25592 0.54215 -0.008812 -0.017604 -0.026935
16.44602 11.67453 5.99702 -0.000004 0.002545 0.002080
0.42570 10.55265 3.69747 0.013720 0.045889 -0.011915
15.61524 6.13476 6.20192 -0.064859 -0.062181 -0.073486
11.23285 7.79611 6.61497 0.012449 0.059425 -0.026509
15.29279 11.88555 14.36894 0.022964 0.021150 0.129918
16.28458 11.55279 11.95256 0.062521 -0.045564 0.118189
13.67176 12.04501 12.08457 0.027493 0.010864 0.045879
14.13606 8.35707 15.52498 0.004234 0.028859 -0.056278
12.21470 6.83211 16.46936 0.054445 -0.005713 0.122974
14.59354 12.94027 7.62390 -0.000538 -0.020592 0.010987
11.74869 13.33795 7.46326 -0.007195 0.004924 -0.011757
12.97616 11.98816 9.50158 0.045578 -0.056915 -0.097835
13.53271 14.60590 9.38094 0.003521 0.002817 -0.023039
15.89217 17.08578 13.88941 0.022032 0.020443 -0.094091
0.49159 16.24103 11.90070 -0.034046 0.012048 0.058287
15.16726 16.00713 11.34562 -0.035828 0.004345 -0.063930
14.21704 13.51666 16.07360 -0.005991 0.009776 0.010576
11.57108 14.18698 15.63007 -0.014639 0.050004 -0.030506
16.92911 4.80600 2.15301 -0.002889 0.001916 0.131601
1.64095 0.97154 15.98685 0.029134 -0.006446 -0.059904
3.93555 10.74345 4.46756 0.002283 0.019381 0.024703
0.21543 8.00863 10.14135 0.024818 -0.033673 0.141855
1.76054 7.63811 16.96159 -0.006136 -0.006906 -0.000238
16.11117 8.77225 9.12213 0.005278 -0.000760 0.000103
6.99611 0.80891 16.36912 0.003777 -0.027265 0.028049
5.93616 2.96671 16.37169 -0.009635 0.019193 0.029971
10.72529 3.42487 3.32220 0.026802 -0.007269 -0.042704
8.36707 10.11222 10.53290 0.006769 -0.014664 -0.031556
7.05510 13.36337 0.41347 -0.002790 0.040989 0.052285
10.80061 16.87004 12.21313 0.028783 -0.000298 -0.037376
15.38606 4.13049 0.46466 -0.001599 0.004202 -0.014293
16.12706 3.80439 13.04460 0.003186 -0.025719 0.037893
0.60754 9.54544 5.98801 0.024116 -0.016099 0.039093
13.35320 10.76337 2.35331 0.028635 0.005987 0.040243
12.16237 7.65945 8.43414 0.028554 0.025961 0.085177
12.60424 6.37177 7.28230 0.009721 -0.010179 -0.023071
13.17311 14.29869 4.09909 -0.002101 0.000777 0.001260
0.55537 15.53731 3.08291 -0.023370 -0.004524 0.044067
13.81540 12.16547 4.88737 -0.012303 -0.018982 0.021757
0.91718 1.01867 2.44908 -0.035814 0.027451 0.106101
1.87566 3.64476 0.50134 0.015602 0.007254 0.028361
3.26928 4.96697 5.98767 -0.034401 -0.018709 0.051612
2.81190 3.00621 7.27018 -0.007660 0.020320 -0.041631
6.00808 6.10593 10.65074 -0.001270 -0.004065 0.005326
16.24309 9.78521 0.89468 -0.003573 0.002331 -0.015533
2.42447 8.17351 2.60686 0.002211 0.001459 0.005194
2.24792 8.30016 6.64180 -0.014932 0.023258 -0.043857
2.91731 11.35491 13.65396 0.000298 -0.003919 0.000260
5.81819 9.61170 11.62134 -0.028806 -0.023061 -0.073936
0.61089 8.18259 14.52013 0.026665 -0.016807 -0.061784
0.86152 12.59180 2.29111 -0.036897 0.020548 0.063017
5.90178 14.88039 14.18528 -0.002935 0.005115 0.014161
2.72112 14.46151 11.84542 -0.009688 -0.018273 0.033972
3.11240 11.88420 16.32153 -0.003369 -0.003781 -0.000590
10.76264 6.10297 3.67901 0.021714 0.031494 -0.139702
11.32192 5.49383 10.73254 -0.015242 0.045133 -0.123157
8.46624 3.90809 15.02115 0.001549 0.016908 -0.027661
11.21074 11.11976 5.65030 0.002616 0.002540 0.005317
5.87590 8.38297 7.47526 -0.000327 -0.002178 0.002743
6.82990 5.69803 15.41539 -0.000476 -0.005205 -0.006962
6.43795 11.45961 9.21003 -0.019390 -0.022262 -0.049347
9.40500 11.94585 15.58646 -0.003945 -0.000265 0.004949
16.82332 1.09242 5.18852 0.017327 -0.005456 -0.025166
15.22253 1.45146 2.65599 -0.000541 -0.002686 0.000951
14.58623 3.34766 7.99378 -0.000281 0.017210 -0.019712
12.35143 1.81875 6.54692 0.037914 -0.023013 -0.089947
11.97170 16.72666 9.25629 -0.028689 -0.017224 -0.046243
15.92307 5.83312 14.45154 0.036722 -0.023541 0.083296
13.36983 0.90468 14.53427 -0.011197 0.048946 -0.116241
13.59769 9.21224 12.99677 0.001485 0.001805 -0.000452
11.59286 11.36061 16.40699 -0.017730 -0.044510 -0.110246
15.16098 15.18394 5.84533 -0.007833 0.015859 0.025994
12.41198 13.89135 2.04202 -0.015441 -0.038938 0.074660
16.70340 13.56322 13.08619 0.014805 -0.031373 -0.057964
2.37737 1.04232 1.50643 -0.001064 -0.003656 -0.001325
1.05994 3.64911 16.01243 0.012448 0.019723 -0.159375
3.53148 5.62526 4.39411 -0.044591 0.012852 -0.127099
3.93612 2.61639 8.54224 0.025395 0.021788 0.066455
5.23419 4.94388 9.59982 -0.037816 -0.012954 -0.118453
16.57278 8.53534 2.05317 -0.026511 -0.033157 0.087267
3.27696 9.21367 1.49452 0.045566 0.002487 -0.130628
3.21449 8.15538 8.08321 0.027032 0.038681 0.096244
4.08716 11.91659 12.45731 0.011007 0.041818 -0.157764
7.17471 9.32452 12.64163 0.004372 -0.003026 0.009785
17.04826 9.60787 15.27754 -0.000123 -0.001854 0.004807
2.49977 12.22466 1.86576 0.009001 -0.000787 0.016107
4.34114 15.47818 14.66695 -0.036207 0.028926 0.066089
3.59072 14.89645 10.40402 0.035104 -0.028628 -0.111252
3.69813 13.36767 16.98189 0.031797 0.022391 0.081807
11.47087 5.51460 5.15122 0.017950 -0.000822 0.026292
11.79692 5.74699 12.39526 0.011931 0.044741 0.066509
8.90402 3.10313 16.55162 0.040178 0.016521 0.151614
9.62277 10.85594 6.29448 -0.028118 -0.023863 0.074046
5.29556 6.97401 8.28719 -0.040831 -0.026401 0.109559
7.29748 7.30556 15.01101 0.016992 0.014321 -0.038164
6.03426 12.81859 10.22838 -0.019586 0.006718 0.024855
8.29196 12.70110 14.51914 -0.043621 -0.009323 -0.113312
15.12641 0.65312 5.31007 -0.005289 -0.003615 -0.014803
16.31531 2.77770 2.36273 0.017015 -0.000616 -0.017338
15.12768 2.46776 9.38268 0.036485 0.011745 0.133599
11.59742 3.12541 7.39783 0.002777 -0.003280 -0.002062
12.11326 0.48362 10.72266 -0.041002 0.022500 0.092465
14.35895 5.97564 13.70288 0.001728 0.001229 0.000525
13.21926 16.49043 15.28101 0.000491 -0.002693 -0.012977
15.04000 9.01823 12.02256 0.032990 -0.027572 -0.127277
10.81496 12.37864 0.52946 -0.008088 -0.000277 0.011825
16.47876 14.55635 4.83466 0.032032 0.011117 -0.047878
13.72381 14.84577 1.45489 -0.007079 -0.001199 0.003719
0.21766 14.69800 14.21882 0.018488 0.003718 0.027010
6.49311 4.19515 7.16303 -0.032704 0.002651 0.163129
7.38273 3.23973 5.98569 0.001938 -0.001577 -0.004613
7.49643 5.00183 5.95511 0.002296 0.004546 -0.005817
3.58209 3.12879 15.03116 0.000116 0.018441 0.028206
2.49068 2.02658 14.15183 -0.016832 -0.004153 -0.033330
3.53641 1.39965 15.44192 0.001944 -0.054342 0.098113
3.34737 7.04379 16.21912 -0.009554 0.054913 0.105780
2.51641 6.44584 14.75753 -0.029966 0.005567 -0.046068
3.56647 5.36295 15.70781 0.000909 -0.004891 0.016749
5.16511 8.90995 16.10517 0.013853 -0.010064 0.029279
4.92283 10.65971 16.28534 0.013178 0.039689 0.052433
3.63056 9.63654 15.60757 0.004819 0.000094 -0.002382
0.39207 16.21424 6.36325 0.003383 -0.002179 -0.006259
2.07243 16.65688 6.71548 0.004698 0.000190 0.007571
1.70314 15.29312 5.63663 0.026687 -0.039885 -0.112030
6.23541 7.42140 3.53430 -0.011233 0.007431 -0.013037
7.08600 6.73582 4.92210 -0.003011 -0.004129 0.184786
7.99021 7.40643 3.56180 0.009099 0.003917 -0.012455
6.97301 9.68361 16.06598 -0.004940 -0.003633 0.008614
7.77839 10.50533 14.70565 0.020056 -0.000576 -0.181490
8.63961 10.19202 16.19856 0.016212 -0.001550 0.022192
7.24124 14.79305 1.20220 -0.006303 -0.021201 -0.023417
6.73233 16.49894 0.98399 -0.022814 0.017157 -0.041455
8.46233 16.11554 1.31476 0.005403 0.001253 -0.013943
16.18824 15.91422 7.64278 0.009339 -0.006776 -0.020839
15.68409 16.69177 9.12395 0.014340 -0.001227 0.168684
14.52463 16.49602 7.80138 0.000870 0.003261 -0.012037
12.24580 4.40863 2.48138 -0.029334 -0.011363 0.044028
13.63926 5.53453 2.37124 0.013187 0.018756 0.030366
12.65240 5.17719 0.93357 -0.035390 0.035115 -0.114912
16.97516 15.72970 16.71081 -0.000362 -0.000229 -0.005191
15.30633 15.09901 16.77271 -0.005602 0.002090 -0.001010
15.75153 16.50918 0.64527 -0.016850 0.043177 0.125931
14.27987 2.04155 12.51365 0.005558 -0.001924 -0.009069
13.45437 3.09338 13.68359 0.012798 0.045416 0.137322
12.50356 1.91483 12.76133 0.001038 0.002989 0.000463
0.94186 7.53860 4.62286 0.003507 0.013659 0.027185
1.39553 6.08137 3.71434 0.022373 -0.016225 -0.031254
16.94782 6.82537 3.46901 -0.045061 0.012152 -0.072607
14.57934 9.90581 4.11059 -0.034829 0.033358 -0.072076
15.36759 8.36344 4.51192 0.003139 -0.009375 -0.017421
14.61972 9.33584 5.78420 -0.051281 -0.000457 0.122063
11.35937 14.37584 10.20206 0.011426 0.030170 -0.038515
10.39532 12.91456 10.04505 -0.026457 -0.024705 -0.057707
10.44603 13.75705 11.58087 -0.049918 0.028346 0.101869
15.70109 13.91771 2.25401 0.005758 0.016455 -0.023588
16.04877 12.31051 2.91949 0.002917 -0.003303 0.009279
14.59951 12.55118 1.94123 -0.038288 -0.028424 -0.074832
13.41811 14.41641 12.65118 0.006994 -0.011254 0.021224
13.03175 16.12766 12.90391 0.005005 0.032918 0.054115
11.80048 15.02949 12.28736 0.003216 0.007015 -0.001685
3.47327 11.64964 6.27132 -0.017804 -0.001834 -0.028208
5.24548 11.59707 6.08669 0.033879 -0.011604 -0.050597
4.50574 11.45667 7.69442 0.009218 -0.048582 0.130483
9.17870 8.06444 9.37416 0.008702 -0.004436 0.016425
8.09695 9.19705 8.53986 -0.005137 0.017775 -0.033257
7.49762 8.22694 9.89921 -0.051671 0.005082 0.108601
13.35728 16.44616 4.02050 0.013009 -0.053772 0.118033
14.23740 17.02644 2.60332 0.018146 -0.003164 -0.033554
12.98444 0.90663 3.36576 -0.002969 0.000186 0.009164
13.68576 3.95099 6.16941 -0.012314 0.021680 0.175445
13.68693 4.75779 4.60956 -0.000782 0.020001 -0.026364
12.90140 3.16891 4.77833 -0.005115 -0.007877 -0.012264
15.82218 6.68521 6.98715 0.019155 0.082738 0.111337
11.01291 6.33106 8.11201 -0.009848 -0.014979 0.031959
0.67575 9.22778 8.90912 0.004176 0.005155 -0.013024
16.12388 11.86398 11.05114 -0.015736 0.061203 -0.198204
10.12409 9.17273 13.34258 0.002520 -0.025537 -0.016600
9.13530 6.43790 16.33231 0.046802 -0.081795 -0.128701
15.03462 6.92202 0.63476 0.011698 -0.009680 -0.011105
10.67386 7.71294 15.36024 -0.008488 0.000944 -0.000350
12.04787 7.08747 14.40128 0.038970 0.012304 -0.109892
10.89371 5.94962 15.12804 -0.010172 0.000579 -0.014162
-----------------------------------------------------------------------------------
total drift: 0.023393 -0.034813 0.058558
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2280.0799892549 eV
energy without entropy= -2280.1043088370 energy(sigma->0) = -2280.08809578
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 2 -------------------------------------------
--------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.4690199E-01 (-0.1099107E+01)
number of electron 1204.0000462 magnetization
augmentation part 54.0413510 magnetization
free energy = -0.228003308771E+04 energy without entropy= -0.228005679135E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2272747E-01 (-0.3781226E-01)
number of electron 1204.0000462 magnetization
augmentation part 54.0471020 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9531
0.9531
free energy = -0.228005581517E+04 energy without entropy= -0.228007952310E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.6653817E-02 (-0.1731025E-02)
number of electron 1204.0000461 magnetization
augmentation part 54.0467795 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3361
1.0859 1.5863
free energy = -0.228004916136E+04 energy without entropy= -0.228007280254E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.1855258E-02 (-0.9006161E-03)
number of electron 1204.0000461 magnetization
augmentation part 54.0432064 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3002
1.9189 0.9909 0.9909
free energy = -0.228004730610E+04 energy without entropy= -0.228007091485E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.9456926E-04 (-0.1994371E-03)
number of electron 1204.0000461 magnetization
augmentation part 54.0456220 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3279
2.3167 1.0945 1.0945 0.8059
free energy = -0.228004721153E+04 energy without entropy= -0.228007081303E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.2403921E-04 (-0.6638054E-04)
number of electron 1204.0000461 magnetization
augmentation part 54.0458470 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2848
2.3168 1.1218 1.1218 0.9319 0.9319
free energy = -0.228004718749E+04 energy without entropy= -0.228007078029E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.3506425E-04 (-0.7738194E-05)
number of electron 1204.0000461 magnetization
augmentation part 54.0454651 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3538
2.5040 1.0271 1.0271 1.4103 1.3759 0.7784
free energy = -0.228004715242E+04 energy without entropy= -0.228007074174E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.2499303E-04 (-0.5343484E-05)
number of electron 1204.0000461 magnetization
augmentation part 54.0456339 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3481
2.6096 1.8031 1.3551 0.9422 0.9422 0.9741 0.8104
free energy = -0.228004712743E+04 energy without entropy= -0.228007071063E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.7622366E-05 (-0.1916300E-05)
number of electron 1204.0000461 magnetization
augmentation part 54.0456339 magnetization
free energy = -0.228004711981E+04 energy without entropy= -0.228007069929E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -89.4654 2 -89.9703 3 -90.2720 4 -88.6436 5 -89.6381
6 -88.8451 7 -89.9754 8 -89.1895 9 -89.1981 10 -88.8199
11 -89.0039 12 -88.8280 13 -89.3762 14 -88.6612 15 -88.5410
16 -89.8060 17 -89.9169 18 -90.1064 19 -91.0013 20 -89.5698
21 -88.6077 22 -89.4249 23 -88.9741 24 -88.1668 25 -90.0759
26 -88.9788 27 -89.2672 28 -90.0353 29 -89.0656 30 -89.1353
31 -87.6233 32 -89.0487 33 -89.2830 34 -89.1366 35 -89.9693
36 -88.8197 37 -88.5325 38 -89.2640 39 -87.9149 40 -90.6348
41 -91.3591 42 -90.9109 43 -90.0971 44 -88.9545 45 -89.8056
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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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26.679 37.234 0.004 0.016 -0.020 0.007 0.030 -0.037
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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 1014.70409 1014.70409 1014.70409
Ewald -5176.06047 -8271.48329 -5151.24964 656.62803 -1726.51610 946.68329
Hartree 12988.70409 10479.13795 12430.36534 420.94654 -1727.57422 458.70674
E(xc) -4968.21935 -4969.86901 -4966.97199 1.45165 0.61241 1.37285
Local -22765.84837-17207.70573-22173.67301 -1043.27198 3506.67114 -1330.82382
n-local -571.37913 -575.10802 -544.22095 -12.22871 -3.94969 6.68871
augment 254.14583 256.20645 246.70203 0.63525 -2.26179 -5.02799
Kinetic 19033.68224 19117.90755 18922.37169 -20.33465 -37.57498 -104.58673
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -190.2710601 -156.2100097 -221.9724470 3.8261238 9.4067828 -26.9869482
in kB -60.7390320 -49.8659374 -70.8588661 1.2213894 3.0028680 -8.6148735
external PRESSURE = -60.4879452 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5018.98
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.000000000 0.058309038 0.000000000 0.000000000
0.000000000 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
0.000000000 0.000000000 17.064250000 0.000000000 0.000000000 0.058602048
length of vectors
17.150000000 17.150000000 17.064250000 0.058309038 0.058309038 0.058602048
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.179E+02 0.109E+02 0.282E+02 0.426E-12 0.134E-11 -.189E-11 0.180E+02 -.109E+02 -.281E+02 -.327E-01 -.212E-01 0.355E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68238 1.48347 16.98399 0.028207 -0.042334 -0.048527
4.51044 1.47273 6.55970 0.017407 0.074454 -0.084334
16.87575 4.72471 0.67751 -0.023524 0.052837 0.152406
5.33178 4.12149 5.03217 0.149148 0.049938 -0.230369
1.70330 1.81444 8.96046 -0.091521 -0.039230 0.039541
4.81959 1.79273 13.38806 -0.015836 0.133413 -0.055503
1.63736 4.66588 10.56232 0.082742 0.109056 0.018730
4.62516 4.61346 11.93036 0.067479 0.127184 0.081762
0.30573 7.88612 16.91925 -0.041476 0.036355 -0.035568
4.34544 7.13031 6.12053 0.018809 0.039058 -0.041126
1.16746 10.23080 2.21467 -0.054028 0.031964 0.053633
4.20779 9.49068 3.73919 -0.022717 -0.004374 0.010470
1.47906 6.45200 7.89605 0.032769 -0.212522 0.082409
4.95396 6.83764 14.35702 0.018236 -0.034902 -0.030906
5.07815 9.97688 13.78702 -0.005500 -0.035425 0.073480
1.38456 13.25109 0.04985 -0.000365 -0.005258 -0.004330
4.49319 13.77134 7.02124 -0.037666 0.118927 -0.024320
1.68729 15.88651 2.18574 -0.041605 -0.082904 -0.066588
4.13546 15.98147 4.62716 -0.083161 0.028478 -0.014009
1.47756 14.58857 7.93456 -0.066398 0.139251 0.181636
4.43202 13.02284 14.71340 0.041720 -0.030574 0.048372
1.61443 16.18549 10.67286 -0.118886 -0.056430 0.048350
4.64630 15.86231 12.31434 0.042494 -0.009801 -0.011397
6.90826 2.10582 15.62699 -0.171440 -0.069714 -0.225809
9.98549 1.59587 6.50836 -0.002768 0.015792 0.015980
7.06294 5.23097 2.93237 -0.050664 0.088859 -0.259491
9.74971 4.06107 4.25475 -0.027010 -0.065879 -0.009982
7.27050 1.45578 8.38916 0.033891 -0.044329 0.054276
9.87556 2.03821 14.55413 0.073387 0.131932 -0.186426
7.51834 4.33701 9.94532 0.105463 0.023053 0.071731
9.80796 4.37313 12.37407 -0.178645 0.239142 0.265162
7.22763 7.00193 0.32449 -0.097181 -0.040245 0.008799
9.98797 7.34548 5.62812 0.031146 0.034426 0.031526
6.99049 9.88637 2.00748 -0.013147 0.060705 -0.073841
9.74331 10.17160 3.87179 0.022182 0.012468 -0.016096
7.64778 6.85625 7.86174 0.085528 -0.003425 -0.068531
7.63816 11.17269 11.26341 0.046710 0.000209 0.019541
10.26778 11.37017 12.80252 0.093826 -0.050729 0.017992
7.19015 12.18641 16.52676 -0.033905 0.022796 0.063933
10.24649 13.24234 6.55457 0.020559 0.009049 -0.022446
7.11363 15.96840 3.31679 0.310921 -0.006387 -0.027891
9.98706 15.98145 4.67807 0.141238 0.044970 -0.105067
7.47178 13.63890 8.57431 0.050067 0.060731 0.046319
10.23018 13.78713 14.70278 0.037044 0.001260 0.009623
7.35724 16.13802 10.55163 0.076256 0.005357 0.020597
9.58806 16.50463 12.95384 -0.025330 0.065869 0.025575
12.34044 1.15383 16.63474 -0.049933 -0.033249 0.034890
15.96991 1.31180 7.49475 -0.043362 0.009501 -0.097729
14.07291 3.25841 1.48032 -0.010215 -0.138968 -0.078599
15.38585 2.99172 4.63228 0.011559 -0.063810 -0.059906
12.91642 1.79685 8.91757 -0.023963 0.038876 0.020434
15.45455 0.15303 15.50434 0.070212 -0.049955 -0.105731
13.02728 3.87265 11.38074 -0.010787 -0.135162 -0.095117
15.90075 5.01767 12.20825 -0.042062 -0.033661 -0.001991
13.26265 8.02057 16.88252 0.256058 0.021179 0.029313
16.99595 5.51731 5.54983 0.080208 -0.009207 0.018803
12.13713 10.55681 1.53033 0.027291 -0.021917 0.003685
16.79377 10.30044 5.14198 0.141437 0.021201 -0.112424
15.29781 8.16928 14.31885 -0.038112 0.034181 0.021963
12.35724 12.14050 11.04707 0.178499 0.000835 -0.182401
14.92859 11.26355 12.87094 0.050247 0.100778 0.189245
12.63303 13.57030 16.74631 -0.023084 0.073490 -0.042194
16.03785 13.07285 6.76729 -0.014005 0.020471 -0.017956
11.95522 16.25856 2.00787 -0.005224 0.059809 -0.037888
14.35817 13.41667 4.29015 0.038715 -0.022875 -0.049196
13.17785 13.25580 8.44512 -0.016672 -0.033220 0.069351
15.66608 13.28180 15.19955 0.024831 0.005511 0.013751
13.63992 15.77412 10.62726 -0.020629 -0.035079 0.032450
16.18898 15.94961 12.67523 -0.066635 0.021626 -0.025575
1.37246 0.56844 1.54493 -0.104251 0.082902 0.173191
0.90682 3.41667 0.02023 0.074896 0.052874 -0.306336
4.04104 5.43022 5.35388 -0.208290 0.027008 -0.167545
3.22577 2.14454 7.83277 0.060273 0.110765 0.043360
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15.70137 13.91850 2.25287 0.017769 0.020712 -0.028318
16.04891 12.31035 2.91994 0.044540 -0.034403 0.010093
14.59766 12.54981 1.93762 0.056144 0.030686 0.023487
13.41845 14.41587 12.65221 -0.001551 -0.013312 0.019597
13.03199 16.12925 12.90652 -0.018233 -0.055827 -0.009685
11.80064 15.02982 12.28728 -0.085572 -0.019405 0.012753
3.47241 11.64955 6.26996 -0.001466 0.011076 -0.020548
5.24712 11.59651 6.08425 -0.033982 0.025489 0.002165
4.50619 11.45433 7.70072 -0.015276 0.095489 -0.156983
9.17912 8.06423 9.37495 0.036126 -0.008141 0.016183
8.09670 9.19790 8.53826 0.003833 -0.012161 -0.011372
7.49512 8.22719 9.90445 0.089166 0.002918 -0.085379
13.35791 16.44356 4.02619 -0.008943 0.101493 -0.130692
14.23828 17.02629 2.60170 0.003061 0.008326 -0.016892
12.98429 0.90664 3.36620 -0.013758 0.058627 0.012908
13.68516 3.95204 6.17788 0.017496 -0.045663 -0.249255
13.68689 4.75875 4.60829 -0.001608 -0.004906 -0.020172
12.90115 3.16853 4.77774 -0.031992 -0.030623 -0.031783
15.82311 6.68920 6.99252 -0.069320 -0.202762 -0.291545
11.01243 6.33034 8.11355 -0.007270 -0.012307 0.015071
0.67595 9.22803 8.90850 0.027623 0.042736 -0.037139
16.12312 11.86693 11.04157 0.104346 -0.189637 0.534389
10.12421 9.17150 13.34178 0.001912 0.055498 0.028517
9.13756 6.43396 16.32610 -0.157778 0.268689 0.437391
15.03519 6.92155 0.63422 -0.007576 0.005546 -0.000789
10.67345 7.71299 15.36023 -0.043491 0.034504 0.018746
12.04975 7.08806 14.39598 -0.096390 -0.027223 0.093838
10.89322 5.94965 15.12735 -0.047583 -0.062934 -0.010036
-----------------------------------------------------------------------------------
total drift: 0.023795 -0.032609 0.056911
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2280.0471198094 eV
energy without entropy= -2280.0706992870 energy(sigma->0) = -2280.05497964
d Force =-0.3126419E-01[-0.173E+00, 0.111E+00] d Energy =-0.3286945E-01 0.161E-02
d Force = 0.5243062E+02[ 0.519E+02, 0.530E+02] d Ewald = 0.5242865E+02 0.197E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 0.032869 1 .order 0.031264 -0.110912 0.173441
(g-gl).g = 0.111E+00 g.g = 0.111E+00 gl.gl = 0.000E+00
g(Force) = 0.111E+00 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.38205 (harmonic = 0.39005) maximal distance =0.00340586
next E = -2280.101087 (d E = -0.02110)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 3 -------------------------------------------
--------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.4845514E-01 (-0.4194714E+00)
number of electron 1204.0000431 magnetization
augmentation part 54.0910191 magnetization
free energy = -0.228009558257E+04 energy without entropy= -0.228011930505E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.8682200E-02 (-0.1425734E-01)
number of electron 1204.0000432 magnetization
augmentation part 54.0884123 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9621
0.9621
free energy = -0.228010426477E+04 energy without entropy= -0.228012794753E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.2501111E-02 (-0.6584562E-03)
number of electron 1204.0000432 magnetization
augmentation part 54.0874715 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3429
1.0738 1.6120
free energy = -0.228010176366E+04 energy without entropy= -0.228012548089E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.6461964E-03 (-0.3431399E-03)
number of electron 1204.0000432 magnetization
augmentation part 54.0890608 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2996
1.9165 0.9912 0.9912
free energy = -0.228010111746E+04 energy without entropy= -0.228012485078E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.2763674E-04 (-0.7211415E-04)
number of electron 1204.0000432 magnetization
augmentation part 54.0877140 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3267
2.3098 1.0957 1.0957 0.8057
free energy = -0.228010108983E+04 energy without entropy= -0.228012482395E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.1894572E-05 (-0.2304992E-04)
number of electron 1204.0000432 magnetization
augmentation part 54.0875459 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2835
2.3043 1.1207 1.1207 0.9360 0.9360
free energy = -0.228010108793E+04 energy without entropy= -0.228012482820E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.1260304E-04 (-0.2344773E-05)
number of electron 1204.0000432 magnetization
augmentation part 54.0877690 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3728
2.5076 1.5934 1.0432 1.0432 1.2569 0.7925
free energy = -0.228010107533E+04 energy without entropy= -0.228012481718E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.7500494E-05 (-0.3001855E-05)
number of electron 1204.0000432 magnetization
augmentation part 54.0877690 magnetization
free energy = -0.228010106783E+04 energy without entropy= -0.228012481455E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -89.4597 2 -89.9434 3 -90.2639 4 -88.6349 5 -89.6085
6 -88.8518 7 -89.9730 8 -89.2076 9 -89.2020 10 -88.8030
11 -89.0184 12 -88.8243 13 -89.3707 14 -88.6737 15 -88.5392
16 -89.8234 17 -89.8883 18 -90.1059 19 -90.9807 20 -89.5641
21 -88.6062 22 -89.4337 23 -88.9633 24 -88.1527 25 -90.0822
26 -88.9981 27 -89.2564 28 -90.0233 29 -89.0596 30 -89.1302
31 -87.6279 32 -89.0789 33 -89.2854 34 -89.1268 35 -89.9619
36 -88.8105 37 -88.5159 38 -89.2500 39 -87.9194 40 -90.6248
41 -91.3350 42 -90.9106 43 -90.0828 44 -88.9562 45 -89.8162
46 -89.1524 47 -90.0617 48 -88.5020 49 -90.4555 50 -89.1019
51 -88.8382 52 -89.2712 53 -88.5105 54 -89.3299 55 -89.4124
56 -89.2277 57 -89.1885 58 -88.9332 59 -88.9952 60 -89.3547
61 -89.4182 62 -89.4283 63 -89.6791 64 -89.7249 65 -88.0311
66 -90.3718 67 -90.1509 68 -89.2495 69 -89.7630 70 -54.0064
71 -54.2246 72 -52.8186 73 -53.3959 74 -52.8179 75 -53.2788
76 -53.0492 77 -53.0455 78 -54.7312 79 -52.6851 80 -52.9392
81 -53.3242 82 -53.1959 83 -52.8627 84 -52.8068 85 -53.0508
86 -53.1640 87 -52.2132 88 -52.4396 89 -53.6280 90 -53.0617
91 -52.7525 92 -53.3567 93 -51.8502 94 -53.3328 95 -54.1610
96 -52.8265 97 -53.3774 98 -53.0698 99 -53.3357 100 -53.2308
101 -54.3578 102 -53.0984 103 -53.0501 104 -53.1018 105 -53.3205
106 -53.2972 107 -52.5412 108 -52.8399 109 -52.6806 110 -52.4880
111 -53.1030 112 -52.3766 113 -51.5428 114 -54.4863 115 -52.7968
116 -53.7025 117 -53.1433 118 -52.6158 119 -53.3169 120 -52.8429
121 -52.7568 122 -53.1180 123 -52.6131 124 -53.0979 125 -52.6007
126 -53.5603 127 -53.3512 128 -54.0343 129 -75.2902 130 -75.0117
131 -75.2821 132 -75.4105 133 -75.0364 134 -75.3625 135 -74.8806
136 -75.2055 137 -75.6809 138 -76.4851 139 -75.1654 140 -74.9160
141 -75.5438 142 -75.5362 143 -74.5841 144 -75.6676 145 -75.9667
146 -75.6315 147 -75.9699 148 -77.2783 149 -76.0873 150 -75.5294
151 -75.5086 152 -75.3086 153 -75.1009 154 -75.1904 155 -75.5193
156 -75.5179 157 -75.2622 158 -75.6102 159 -75.5634 160 -75.4152
161 -74.3559 162 -75.1463 163 -71.4820 164 -74.4059 165 -74.9571
166 -74.9506 167 -75.3000 168 -74.8150 169 -75.3811 170 -74.9975
171 -75.2243 172 -74.8785 173 -75.2295 174 -74.9064 175 -75.1304
176 -75.1107 177 -74.6306 178 -73.5105 179 -76.0454 180 -75.9837
181 -76.0840 182 -77.2339 183 -75.6314 184 -75.5256 185 -75.1726
186 -75.3818 187 -75.0649 188 -75.3643 189 -74.1420 190 -75.8053
191 -76.4725 192 -75.6931 193 -74.8597 194 -75.4850 195 -75.0031
196 -75.3824 197 -75.4340 198 -75.3950 199 -75.4818 200 -75.3412
201 -75.2463 202 -75.0958 203 -75.4400 204 -75.3869 205 -75.4113
206 -75.3370 207 -75.1514 208 -75.6037 209 -75.5714 210 -75.3517
211 -75.4064 212 -75.4924 213 -75.3413 214 -75.3017 215 -75.4964
216 -75.1366 217 -36.7470 218 -35.7891 219 -35.1288 220 -36.9606
221 -35.7324 222 -37.0673 223 -35.1382 224 -35.0277 225 -35.4277
226 -34.8978 227 -33.9366 228 -35.2629 229 -37.6052 230 -35.2068
231 -35.4067 232 -35.3844 233 -36.6295 234 -36.6212 235 -35.5854
236 -35.9838 237 -35.3913 238 -37.6351 239 -37.9656 240 -36.9128
241 -37.1643 242 -36.6939 243 -37.0594 244 -37.0001 245 -37.0174
246 -36.5529 247 -36.7907 248 -37.2028 249 -37.0602 250 -36.5461
251 -36.8703 252 -36.8879 253 -37.0615 254 -36.1651 255 -36.1092
256 -36.8529 257 -36.9862 258 -36.4231 259 -37.1309 260 -36.0594
261 -37.3189 262 -38.0564 263 -36.8358 264 -37.2174 265 -36.9574
266 -37.0960 267 -37.1353 268 -36.9875 269 -36.8180 270 -37.1950
271 -37.2728 272 -36.9231 273 -37.7163 274 -37.9173 275 -36.9555
276 -37.1772 277 -36.8068 278 -37.2011 279 -36.9326 280 -37.0396
281 -36.4721 282 -36.5966 283 -37.2185 284 -37.0594 285 -36.7211
286 -36.7928 287 -36.8022 288 -37.0878 289 -36.1423 290 -36.5913
291 -36.8663 292 -36.9867 293 -36.3277 294 -37.0591 295 -36.0883
296 -37.3776 297 -38.2103 298 -36.8765 299 -37.0854 300 -36.8960
301 -37.1040 302 -37.2488 303 -36.9882 304 -36.9790 305 -37.1501
306 -37.3809 307 -37.1355 308 -36.5530 309 -36.5394 310 -36.6555
311 -36.7571 312 -36.6979 313 -36.7735 314 -36.5626 315 -36.5844
316 -36.6315 317 -36.3024 318 -36.1651 319 -36.4838 320 -37.0464
321 -36.9554 322 -37.1261 323 -36.3184 324 -36.4117 325 -36.3924
326 -35.5200 327 -35.4902 328 -35.4888 329 -37.6647 330 -38.0482
331 -38.0128 332 -36.8323 333 -36.6789 334 -36.8104 335 -37.5431
336 -37.4113 337 -37.1510 338 -37.1117 339 -37.1151 340 -37.2701
341 -36.4773 342 -36.5559 343 -36.4391 344 -37.1456 345 -37.1973
346 -37.2243 347 -36.6325 348 -36.6582 349 -36.6078 350 -36.6691
351 -36.5777 352 -36.5175 353 -36.9824 354 -36.9272 355 -36.8939
356 -36.5155 357 -36.6103 358 -36.4733 359 -36.8363 360 -36.8548
361 -36.9906 362 -36.4189 363 -36.5100 364 -36.4862 365 -37.3641
366 -37.5733 367 -37.5029 368 -37.1013 369 -37.1788 370 -37.2997
371 -39.1662 372 -36.6841 373 -37.0009 374 -39.7000 375 -39.5381
376 -38.8748 377 -39.7128 378 -36.3156 379 -36.4704 380 -36.1797
E-fermi : 0.8417 XC(G=0): -7.2166 alpha+bet : -6.6907
Fermi energy: 0.8416613034
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6489 2.00000
2 -21.2148 2.00000
3 -20.6580 2.00000
4 -20.5104 2.00000
5 -20.4903 2.00000
6 -20.4054 2.00000
7 -20.3344 2.00000
8 -20.2492 2.00000
9 -20.2474 2.00000
10 -20.2122 2.00000
11 -20.1865 2.00000
12 -20.1545 2.00000
13 -20.1316 2.00000
14 -20.0963 2.00000
15 -20.0939 2.00000
16 -20.0768 2.00000
17 -20.0198 2.00000
18 -19.9223 2.00000
19 -19.8735 2.00000
20 -19.8301 2.00000
21 -19.7980 2.00000
22 -19.7712 2.00000
23 -19.7286 2.00000
24 -19.7116 2.00000
25 -19.6882 2.00000
26 -19.6688 2.00000
27 -19.6457 2.00000
28 -19.6340 2.00000
29 -19.6126 2.00000
30 -19.6105 2.00000
31 -19.5794 2.00000
32 -19.5605 2.00000
33 -19.4986 2.00000
34 -19.4735 2.00000
35 -19.4604 2.00000
36 -19.4350 2.00000
37 -19.4126 2.00000
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43 -19.2754 2.00000
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45 -19.2252 2.00000
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47 -19.1876 2.00000
48 -19.1772 2.00000
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50 -19.1364 2.00000
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52 -19.1168 2.00000
53 -19.1015 2.00000
54 -19.0802 2.00000
55 -19.0603 2.00000
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90 -13.5409 2.00000
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98 -12.6615 2.00000
99 -12.6125 2.00000
100 -12.5478 2.00000
101 -12.5116 2.00000
102 -12.4736 2.00000
103 -12.4483 2.00000
104 -12.4102 2.00000
105 -12.3941 2.00000
106 -12.3634 2.00000
107 -12.3305 2.00000
108 -12.3055 2.00000
109 -12.2824 2.00000
110 -12.2583 2.00000
111 -12.2223 2.00000
112 -12.2092 2.00000
113 -12.1859 2.00000
114 -12.1366 2.00000
115 -12.1263 2.00000
116 -12.0929 2.00000
117 -12.0907 2.00000
118 -12.0502 2.00000
119 -12.0344 2.00000
120 -11.9766 2.00000
121 -11.9666 2.00000
122 -11.9284 2.00000
123 -11.9035 2.00000
124 -11.9014 2.00000
125 -11.8741 2.00000
126 -11.8497 2.00000
127 -11.8282 2.00000
128 -11.8134 2.00000
129 -11.8099 2.00000
130 -11.7716 2.00000
131 -11.7409 2.00000
132 -11.7133 2.00000
133 -11.7037 2.00000
134 -11.6634 2.00000
135 -11.6065 2.00000
136 -11.5914 2.00000
137 -11.5752 2.00000
138 -11.5580 2.00000
139 -11.5088 2.00000
140 -11.4932 2.00000
141 -11.4341 2.00000
142 -11.3963 2.00000
143 -11.3783 2.00000
144 -11.3012 2.00000
145 -11.1607 2.00000
146 -11.0346 2.00000
147 -11.0282 2.00000
148 -10.6299 2.00000
149 -10.4650 2.00000
150 -10.3683 2.00000
151 -10.1304 2.00000
152 -10.0800 2.00000
153 -10.0489 2.00000
154 -9.8637 2.00000
155 -9.8166 2.00000
156 -9.7954 2.00000
157 -9.7603 2.00000
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159 -9.5863 2.00000
160 -9.4742 2.00000
161 -9.4594 2.00000
162 -9.3853 2.00000
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165 -9.2861 2.00000
166 -9.1817 2.00000
167 -9.1661 2.00000
168 -9.1462 2.00000
169 -9.0614 2.00000
170 -8.9729 2.00000
171 -8.9512 2.00000
172 -8.9064 2.00000
173 -8.8652 2.00000
174 -8.8233 2.00000
175 -8.7843 2.00000
176 -8.7211 2.00000
177 -8.6775 2.00000
178 -8.6292 2.00000
179 -8.5700 2.00000
180 -8.4327 2.00000
181 -8.3835 2.00000
182 -8.3147 2.00000
183 -8.2613 2.00000
184 -8.2003 2.00000
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192 -7.8964 2.00000
193 -7.8203 2.00000
194 -7.7611 2.00000
195 -7.7189 2.00000
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211 -7.1911 2.00000
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213 -7.1176 2.00000
214 -7.1107 2.00000
215 -7.0733 2.00000
216 -7.0398 2.00000
217 -7.0058 2.00000
218 -6.9735 2.00000
219 -6.9479 2.00000
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221 -6.8735 2.00000
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225 -6.6892 2.00000
226 -6.6745 2.00000
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238 -6.2761 2.00000
239 -6.2027 2.00000
240 -6.1553 2.00000
241 -6.1436 2.00000
242 -6.1094 2.00000
243 -6.0795 2.00000
244 -6.0590 2.00000
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246 -6.0207 2.00000
247 -5.9939 2.00000
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252 -5.8348 2.00000
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262 -5.6420 2.00000
263 -5.6227 2.00000
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272 -5.4635 2.00000
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275 -5.4217 2.00000
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286 -5.2501 2.00000
287 -5.2393 2.00000
288 -5.2233 2.00000
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290 -5.1980 2.00000
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294 -5.1556 2.00000
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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 1014.70409 1014.70409 1014.70409
Ewald -5188.24382 -8279.60553 -5098.67251 655.26473 -1729.01940 946.60480
Hartree 12996.22902 10486.60632 12441.10644 421.12159 -1728.23771 457.94629
E(xc) -4969.39837 -4971.05392 -4968.35758 1.45648 0.60580 1.37655
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n-local -574.57889 -578.11827 -543.86749 -12.34269 -4.03989 6.66490
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Kinetic 19041.21916 19124.95282 18928.46569 -20.32230 -37.10893 -104.52065
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -189.7763154 -154.9875601 -208.7391474 3.5115728 9.6465198 -26.8930996
in kB -60.5810978 -49.4757025 -66.6344832 1.1209773 3.0793978 -8.5849148
external PRESSURE = -58.8970945 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5018.98
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-.340E+02 -.595E+02 -.103E+02 0.375E+02 0.638E+02 0.919E+01 -.344E+01 -.429E+01 0.113E+01 -.121E-03 0.306E-03 0.255E-03
-.223E+02 -.275E+01 0.905E+02 0.212E+02 0.538E+01 -.981E+02 0.115E+01 -.267E+01 0.769E+01 -.656E-03 0.771E-03 0.684E-05
0.221E+01 0.102E+03 0.409E+02 -.236E+01 -.110E+03 -.443E+02 0.152E+00 0.759E+01 0.335E+01 -.824E-04 -.737E-03 -.863E-04
-.291E+02 0.485E+02 0.634E+02 0.317E+02 -.525E+02 -.699E+02 -.257E+01 0.407E+01 0.663E+01 -.592E-03 -.497E-03 -.743E-03
-.576E+02 0.476E+02 0.106E+02 0.639E+02 -.520E+02 -.132E+02 -.625E+01 0.438E+01 0.260E+01 0.591E-03 0.678E-04 -.113E-03
0.370E+02 -.318E+02 0.121E+02 -.409E+02 0.360E+02 -.117E+02 0.388E+01 -.416E+01 -.390E+00 -.520E-03 -.133E-03 -.122E-03
-.207E+02 -.310E+01 0.602E+02 0.238E+02 0.400E+01 -.647E+02 -.311E+01 -.907E+00 0.447E+01 -.250E-03 0.189E-04 -.229E-03
0.186E+02 0.429E+02 0.100E+02 -.215E+02 -.479E+02 -.111E+02 0.283E+01 0.499E+01 0.104E+01 -.734E-03 -.270E-03 -.353E-03
-----------------------------------------------------------------------------------------------
-.170E+02 0.152E+02 0.258E+02 -.122E-11 0.182E-11 0.173E-11 0.170E+02 -.152E+02 -.258E+02 0.201E-01 0.116E-01 -.366E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68251 1.48254 16.98368 0.007630 0.003307 -0.012947
4.51136 1.47345 6.55848 -0.011393 0.015592 -0.006598
16.87589 4.72545 0.67977 -0.011736 0.005148 0.012350
5.33405 4.12189 5.02952 0.011386 0.011687 -0.036778
1.70209 1.81410 8.96117 -0.011272 -0.008007 0.001094
4.82014 1.79424 13.38863 -0.016267 0.022094 -0.033139
1.63824 4.66771 10.56077 0.014606 0.003272 0.041598
4.62639 4.61499 11.93141 0.002382 0.017219 0.010762
0.30475 7.88730 16.91813 0.004526 -0.010380 0.009311
4.34535 7.13162 6.11982 0.010030 -0.012482 -0.001416
1.16583 10.23123 2.21744 0.012671 0.003095 -0.037596
4.20824 9.48970 3.73918 -0.019112 0.017928 0.003341
1.47881 6.44846 7.89758 0.018451 -0.009192 0.000641
4.95374 6.83629 14.35620 0.012268 0.012144 0.005575
5.07814 9.97647 13.78864 -0.003091 -0.007438 -0.005056
1.38428 13.25101 0.05079 0.003847 -0.000792 -0.021195
4.49261 13.77351 7.01995 -0.003123 0.001096 0.017729
1.68699 15.88479 2.18489 -0.011334 0.003495 -0.009857
4.13488 15.98145 4.62764 -0.021547 0.012088 -0.016397
1.47661 14.59132 7.93689 -0.008183 -0.002610 0.023836
4.43271 13.02220 14.71429 -0.001114 0.002094 -0.000687
1.61225 16.18455 10.67172 -0.001342 -0.001565 0.044082
4.64733 15.86226 12.31389 -0.005110 -0.000802 0.004890
6.90561 2.10479 15.62321 -0.010492 -0.004205 -0.012143
9.98416 1.59596 6.50775 0.027581 0.004813 0.019787
7.06213 5.23229 2.92963 -0.002172 0.007277 -0.046139
9.74903 4.05960 4.25498 0.003515 0.004949 -0.008912
7.27067 1.45489 8.38987 0.011420 0.003812 0.008224
9.87629 2.03993 14.55187 0.013349 0.020018 -0.028973
7.52047 4.33718 9.94521 -0.000784 0.005488 0.034543
9.80571 4.37481 12.37573 -0.025033 0.062843 0.073467
7.22726 7.00148 0.32549 -0.028870 -0.008670 -0.019275
9.98824 7.34595 5.62953 0.006681 0.002599 -0.016133
6.99023 9.88722 2.00708 0.000379 0.002137 -0.019545
9.74364 10.17061 3.87017 0.002442 0.024256 0.027737
7.64997 6.85596 7.86126 -0.011328 0.002909 -0.015317
7.63914 11.17291 11.26380 -0.002559 -0.005801 -0.000463
10.26930 11.37028 12.80240 0.006048 -0.023576 0.007247
7.18964 12.18723 16.52570 -0.005790 -0.010337 0.046894
10.24639 13.24370 6.55474 0.011580 -0.024345 -0.012516
7.11579 15.96822 3.31522 0.075803 0.001185 0.023081
9.98898 15.98196 4.67616 0.017149 0.007959 -0.001842
7.47209 13.64018 8.57523 0.014745 -0.002483 -0.000423
10.23135 13.78716 14.70178 -0.006990 0.003232 0.023231
7.35869 16.13847 10.55188 -0.000443 -0.005173 0.003976
9.58685 16.50515 12.95404 0.015808 0.018835 0.005826
12.33947 1.15366 16.63508 -0.000185 -0.008519 0.005253
15.96988 1.31221 7.49334 -0.017386 -0.004926 -0.008505
14.07233 3.25621 1.47993 0.007225 -0.008012 -0.022411
15.38613 2.99086 4.63120 -0.001849 -0.006897 -0.001071
12.91588 1.79837 8.91902 0.001432 -0.015717 -0.021235
15.45624 0.15200 15.50237 -0.008683 0.001611 -0.001173
13.02677 3.87015 11.37962 0.002849 0.000712 -0.013246
15.90053 5.01703 12.20806 -0.013766 -0.000441 0.002672
13.26527 8.02119 16.88139 0.043978 -0.007163 0.033943
16.99749 5.51805 5.55069 -0.001715 -0.019664 -0.011781
12.13688 10.55578 1.52996 0.016536 0.011884 0.008727
16.79601 10.30132 5.13922 0.007596 -0.009913 0.012018
15.29623 8.17003 14.32046 0.018433 -0.002695 -0.024354
12.35942 12.13995 11.04432 0.024944 0.011760 -0.015160
14.92987 11.26617 12.87204 -0.006622 -0.015429 0.052190
12.63196 13.57162 16.74615 0.015530 0.001278 -0.012007
16.03773 13.07286 6.76604 -0.004327 0.007905 0.018337
11.95438 16.26017 2.00795 0.016272 -0.009226 -0.016832
14.35956 13.41619 4.28886 -0.013912 0.001120 0.007203
13.17809 13.25511 8.44712 -0.010734 0.002442 -0.014353
15.66621 13.28098 15.19893 0.007562 0.019426 0.017756
13.63944 15.77263 10.62842 0.002358 0.018581 -0.011318
16.18801 15.95114 12.67526 -0.006075 -0.023496 -0.010387
1.37119 0.56981 1.54633 -0.013673 0.003854 0.039136
0.90780 3.41781 0.01692 0.008713 -0.002775 -0.052151
4.03887 5.43080 5.35184 -0.036202 -0.001648 -0.023786
3.22651 2.14597 7.83318 0.008257 0.013654 0.008214
5.82252 5.02228 10.53220 -0.014266 -0.006834 -0.045815
17.04979 9.11949 1.24784 -0.007745 -0.013017 0.025965
2.78253 9.21203 2.48335 0.011229 0.009941 -0.051402
2.83017 7.56812 7.23189 0.012131 0.037592 0.018096
17.14229 8.39424 9.13679 0.020328 -0.034853 0.050064
3.99119 11.55647 13.49164 0.012153 0.011896 -0.078388
6.44919 10.12196 12.38360 -0.009758 -0.002573 -0.014062
16.95408 8.50806 15.20004 0.014784 -0.007436 -0.038107
1.45467 12.03022 1.54820 -0.000956 0.005109 0.004665
4.82649 14.80604 13.93094 -0.013696 0.003260 0.023885
3.14658 15.33340 11.31478 0.020549 -0.015666 -0.018242
3.05102 12.98209 16.16728 0.021795 0.012800 -0.005814
10.49263 5.75997 4.69614 0.012905 0.003794 -0.044685
11.52688 4.95733 11.67408 0.008833 0.044593 -0.024312
8.56435 2.92185 15.52153 0.017965 0.019076 0.070186
10.16133 11.45925 5.53992 -0.020845 -0.014503 0.001051
5.82511 7.27873 7.36228 -0.024686 -0.012550 0.026501
6.51001 6.75175 15.55881 0.006554 0.014149 -0.008007
6.90080 12.26249 9.81762 -0.018621 -0.008331 -0.008880
8.82632 12.88155 15.47670 -0.035358 -0.008839 -0.001866
15.85322 1.43938 5.58734 0.003313 0.000029 -0.031125
15.29855 2.54483 2.72239 0.013084 -0.002386 -0.026643
14.67644 2.32100 8.38335 0.011831 0.002991 0.034899
11.65932 2.01806 7.38814 0.016308 -0.015984 -0.020860
12.71438 0.12853 9.86383 -0.016565 0.005489 0.005692
15.40611 6.33565 13.60905 0.020037 -0.006507 0.006363
13.58324 0.36902 15.47275 -0.009068 0.018664 -0.039391
11.77119 6.98982 7.65714 0.012430 0.018880 0.026989
14.68820 9.39972 12.99543 0.009873 -0.016957 -0.059938
11.79639 11.93703 0.26220 -0.000398 -0.012234 -0.041182
15.59912 14.27037 5.42716 0.017580 0.022941 -0.001387
12.65051 14.64905 1.27689 -0.004447 -0.024593 0.020049
16.40722 14.38554 13.76340 0.003526 -0.014704 -0.008579
6.81346 4.16503 6.11944 -0.022272 0.000788 0.076787
3.48117 2.11707 14.61658 -0.016719 -0.019950 0.041774
3.44280 6.39464 15.34536 -0.024601 0.035409 0.039508
4.72522 9.80066 15.64700 0.003207 0.010158 0.042872
1.39067 15.81719 6.54950 0.022026 -0.021267 -0.060270
7.10061 6.82714 3.83808 -0.000593 0.002451 0.095564
7.65870 10.48039 15.79184 0.020083 0.005603 -0.083632
7.42231 15.85060 1.53877 -0.011321 -0.000306 -0.031972
15.57447 16.72335 8.03281 0.013770 -0.002138 0.068235
13.08165 4.74964 1.84995 -0.026211 0.027855 -0.025491
15.91484 16.00107 16.74636 -0.004509 0.025502 0.052781
13.35550 2.60344 12.70626 0.015381 0.023816 0.065380
0.56385 6.59125 4.21780 -0.007567 0.013562 -0.041288
15.20188 9.39221 4.85502 -0.053465 0.005450 0.026943
11.05818 13.47109 10.72647 -0.040765 0.022478 0.023029
15.24294 13.01990 2.69079 -0.013882 -0.012189 -0.039713
12.85555 15.26654 12.24293 0.014621 0.018164 0.027442
4.42536 11.95549 6.71868 0.013721 -0.039815 0.032132
8.14943 8.21013 9.01801 -0.030268 0.015381 0.043396
13.25848 17.02736 3.09715 0.022732 -0.031834 0.044931
13.76181 3.77549 5.09364 -0.008996 0.023213 0.078140
11.41407 6.90346 15.28204 0.039771 0.007035 -0.020409
4.67418 2.62565 5.38610 -0.018717 -0.025486 -0.018489
5.78839 4.27509 3.42695 -0.032672 -0.023644 -0.038341
0.36392 1.69960 8.00855 0.022102 0.010360 -0.008834
1.82706 0.52037 9.97954 0.015369 0.027061 -0.000815
4.78335 3.01673 12.29348 -0.001128 -0.032451 -0.037726
1.53321 3.14620 9.94315 -0.007886 -0.030167 0.007803
4.98842 5.61648 13.19345 0.020081 -0.006511 0.006261
2.99430 4.81007 11.49587 -0.009009 -0.002895 0.023866
16.33149 1.39871 16.23672 -0.010422 0.018798 0.015659
16.82552 6.26833 0.09746 -0.002556 -0.003096 -0.011165
4.33079 8.27312 4.87985 0.003130 -0.017381 0.001268
5.63943 9.69476 2.96127 -0.002598 0.006299 0.007358
0.96579 5.35695 6.76357 0.017262 -0.046894 0.002255
1.87705 5.69260 9.29021 0.028613 0.018773 -0.002555
4.79033 8.28768 13.52337 0.001492 0.018060 -0.051474
0.09762 7.35296 8.16062 -0.031659 0.026582 -0.032319
4.29537 14.65732 5.59010 0.000862 -0.016678 -0.009608
1.66111 14.75276 0.94806 0.006704 -0.001777 -0.018489
4.09322 0.13639 5.62012 -0.011284 0.004742 0.006452
5.63085 16.05929 3.82869 -0.045292 0.008940 0.014206
3.01773 15.90901 3.36845 0.002132 -0.001926 -0.030586
3.09929 14.09642 7.91766 0.011996 -0.021241 0.030786
0.24885 13.47432 7.65796 0.016319 -0.021677 0.018960
1.13195 15.18647 9.42809 -0.033468 -0.022718 0.007883
4.58652 0.32131 12.70681 -0.018105 -0.025733 -0.023211
5.94003 15.72093 11.25711 -0.033401 -0.015558 -0.000240
17.02873 13.16076 16.26542 0.005415 -0.004047 0.022627
9.67398 2.88632 5.47368 -0.011945 0.009057 0.008530
8.39933 4.29458 3.32204 0.017630 -0.019413 0.001181
8.64897 1.34731 7.45535 -0.005073 -0.012027 0.001886
5.94405 1.23637 7.38876 -0.016850 -0.011992 -0.016069
7.25367 0.30222 9.56181 -0.009294 0.023053 0.000199
10.18815 2.87073 13.16760 0.019997 -0.030455 -0.021153
7.22526 2.90294 9.13472 -0.018465 -0.003053 0.003725
9.18152 5.39320 13.39955 0.027062 -0.025839 -0.002995
8.75142 4.11195 11.00688 0.003390 -0.025258 -0.027966
6.28393 1.79354 14.12470 0.050082 -0.008929 -0.002471
6.88036 5.68368 1.33810 -0.019523 -0.029733 -0.043138
9.85228 8.69259 4.65614 -0.010940 0.007290 -0.018839
7.04106 8.42597 1.16543 -0.010617 0.023035 0.005925
10.92379 10.34106 2.68222 -0.011273 -0.002159 -0.000754
8.29179 10.10310 3.08022 0.000760 0.007096 0.011241
8.67026 6.97959 6.55049 -0.017069 -0.010500 -0.015059
7.88093 5.44249 8.72187 0.013371 0.004587 -0.017167
10.14016 10.04772 13.76281 -0.005734 -0.032087 0.040307
10.87270 12.62392 13.66146 0.029561 -0.004191 -0.007538
11.34470 10.95449 11.60243 -0.015043 -0.046182 -0.019463
8.82023 11.87278 12.20017 -0.018436 0.026310 -0.003758
8.85635 6.92992 0.05904 0.093471 -0.064624 -0.117110
6.88081 11.19961 1.08004 -0.016624 0.028623 0.012423
10.28338 14.61362 5.54352 0.010923 -0.019663 0.016744
10.20279 0.20590 5.54762 0.012937 0.007772 0.010026
10.69952 16.02900 3.16932 -0.019046 -0.009646 -0.024671
8.31908 15.92987 4.34474 -0.044280 -0.003331 0.030912
8.84037 13.37172 7.54973 -0.001101 -0.011590 -0.007402
6.02923 14.02415 7.70566 -0.004919 0.011706 -0.010863
9.79786 15.09508 13.77278 -0.009139 -0.012333 0.005664
7.83649 14.92501 9.53784 0.021089 -0.022897 -0.025041
9.35715 0.52891 14.08209 -0.017375 -0.018886 0.021620
8.42220 16.36977 11.78619 -0.009643 0.002635 0.013991
5.80836 12.65242 15.55652 0.008243 -0.002422 -0.001332
11.65042 0.18960 0.75544 -0.043326 -0.000354 -0.014571
13.23734 2.28610 0.48745 0.003962 0.020118 0.012460
16.61803 4.08060 4.84769 0.008792 -0.016735 -0.019384
12.64228 3.04283 9.98700 -0.028552 0.012830 -0.031144
0.21276 5.11275 11.33548 -0.013355 0.007188 0.007523
14.52877 4.73283 11.28764 0.003792 0.009581 -0.033620
11.18421 1.80520 15.65203 0.004794 0.015634 -0.009483
14.28828 7.45081 0.97530 0.011186 -0.003407 0.069681
12.46677 9.25560 0.54165 -0.027267 0.026591 0.002414
16.44602 11.67458 5.99706 -0.006903 0.014825 0.019791
0.42596 10.55349 3.69725 -0.002079 0.028226 0.018118
15.61404 6.13361 6.20057 -0.030597 0.055270 0.092670
11.23308 7.79721 6.61448 0.016540 0.022669 -0.004231
15.29321 11.88594 14.37134 0.001199 -0.027807 0.045354
16.28573 11.55195 11.95474 0.015140 0.051348 -0.177450
13.67226 12.04521 12.08541 -0.000062 0.014858 0.026882
14.13614 8.35760 15.52395 -0.020120 0.006886 -0.011326
12.21570 6.83201 16.47162 -0.042077 -0.045690 0.025114
14.59353 12.93989 7.62410 0.019276 -0.017838 -0.004957
11.74856 13.33805 7.46305 -0.019384 0.004421 -0.024703
12.97700 11.98711 9.49978 0.010215 -0.030534 -0.019542
13.53277 14.60595 9.38051 0.000350 0.002895 -0.031194
15.89257 17.08615 13.88767 -0.001897 0.034599 -0.023979
0.49096 16.24125 11.90178 0.015268 0.012745 0.021211
15.16660 16.00721 11.34444 -0.006736 0.001557 -0.039733
14.21693 13.51684 16.07379 -0.012512 0.012425 0.017614
11.57081 14.18790 15.62951 0.003789 0.030527 -0.004661
16.92906 4.80604 2.15544 -0.006360 -0.000499 0.062877
1.64149 0.97142 15.98575 0.010301 0.004933 -0.040602
3.93559 10.74381 4.46801 0.002676 0.020253 0.023951
0.21589 8.00801 10.14397 -0.001478 0.012611 0.019530
1.76042 7.63798 16.96159 0.007341 -0.010053 0.000432
16.11126 8.77224 9.12213 -0.022233 0.009712 -0.007680
6.99618 0.80841 16.36963 0.005290 -0.024301 0.027511
5.93598 2.96706 16.37224 -0.004602 0.015438 0.028414
10.72578 3.42474 3.32141 0.015938 0.001466 -0.031936
8.36719 10.11195 10.53231 0.001431 -0.004714 -0.024168
7.05505 13.36412 0.41443 0.000412 0.032552 0.040469
10.80114 16.87004 12.21244 0.025344 -0.000322 -0.031136
15.38603 4.13056 0.46439 -0.002572 0.005079 -0.018302
16.12712 3.80392 13.04530 -0.000517 -0.010910 0.026666
0.60799 9.54514 5.98873 0.015346 -0.013424 0.038501
13.35372 10.76348 2.35405 0.021202 0.003698 0.033126
12.16290 7.65992 8.43571 0.010084 -0.010102 0.043474
12.60442 6.37158 7.28188 0.009980 -0.012343 -0.021260
13.17307 14.29870 4.09911 -0.011520 0.006058 0.001861
0.55494 15.53723 3.08373 -0.012125 0.000794 0.032263
13.81518 12.16512 4.88777 -0.012160 -0.016038 0.021951
0.91652 1.01918 2.45103 0.005293 -0.012815 0.023532
1.87595 3.64490 0.50186 0.005944 0.005406 0.026502
3.26864 4.96663 5.98862 -0.010238 -0.004013 0.031014
2.81175 3.00658 7.26941 0.002204 -0.004737 -0.024088
6.00805 6.10586 10.65084 0.004463 0.014269 0.008524
16.24302 9.78525 0.89439 -0.006930 0.006295 -0.018223
2.42451 8.17353 2.60695 -0.005416 -0.015110 0.009397
2.24765 8.30059 6.64099 0.002451 0.004776 -0.029763
2.91732 11.35484 13.65397 -0.014964 -0.009155 0.004031
5.81766 9.61128 11.61998 0.013543 0.010208 -0.022067
0.61139 8.18228 14.51899 -0.004572 0.000000 -0.032412
0.86084 12.59218 2.29227 0.001418 -0.020149 0.009713
5.90173 14.88048 14.18554 0.008147 0.003700 0.015471
2.72094 14.46117 11.84605 -0.003986 0.001432 0.022394
3.11234 11.88413 16.32152 -0.002917 -0.009626 -0.004051
10.76304 6.10355 3.67643 -0.010005 -0.010758 -0.015564
11.32163 5.49466 10.73027 0.009043 -0.012872 -0.020300
8.46626 3.90840 15.02064 0.001525 0.009013 -0.029368
11.21078 11.11981 5.65040 0.007057 0.001797 0.003064
5.87590 8.38293 7.47531 0.001039 0.011230 0.000820
6.82989 5.69793 15.41526 -0.002859 -0.006838 -0.008226
6.43759 11.45920 9.20912 -0.002073 0.007070 -0.022770
9.40493 11.94584 15.58655 0.005763 -0.014656 0.009196
16.82364 1.09232 5.18806 0.013204 -0.003201 -0.026945
15.22252 1.45141 2.65601 -0.002594 -0.017844 -0.002532
14.58623 3.34798 7.99341 -0.001181 0.011689 -0.019436
12.35213 1.81833 6.54526 -0.022150 -0.006427 -0.018350
11.97117 16.72634 9.25544 -0.000710 0.001399 -0.023078
15.92375 5.83269 14.45307 -0.005096 0.018840 0.011444
13.36963 0.90559 14.53213 0.016375 -0.010227 -0.008254
13.59772 9.21228 12.99676 -0.018932 -0.002011 0.001467
11.59254 11.35978 16.40496 0.004001 0.012469 -0.015947
15.16084 15.18423 5.84581 -0.005922 0.019546 0.024461
12.41169 13.89063 2.04340 0.000646 0.012511 0.023332
16.70367 13.56264 13.08512 -0.002642 0.007618 -0.018983
2.37735 1.04225 1.50640 0.010933 0.000336 -0.002508
1.06017 3.64947 16.00950 -0.007646 -0.013964 -0.011285
3.53066 5.62549 4.39176 0.016213 -0.009684 -0.013824
3.93659 2.61680 8.54346 -0.011882 -0.003992 0.026307
5.23350 4.94364 9.59763 0.018970 -0.003716 -0.027763
16.57229 8.53472 2.05478 0.009698 0.011465 0.027931
3.27780 9.21371 1.49211 -0.008801 0.001092 -0.016068
3.21499 8.15610 8.08498 -0.005013 -0.009724 0.024144
4.08736 11.91736 12.45440 -0.002806 -0.003375 -0.027381
7.17479 9.32446 12.64181 0.008401 -0.006072 0.011719
17.04826 9.60784 15.27763 -0.000989 0.016051 0.003109
2.49994 12.22465 1.86605 0.009605 -0.001373 0.014024
4.34047 15.47871 14.66817 -0.006871 -0.013257 0.020189
3.59137 14.89592 10.40197 -0.010327 0.017877 -0.016019
3.69872 13.36808 16.98340 -0.018597 -0.007254 0.013361
11.47121 5.51459 5.15171 0.010226 -0.001273 0.024382
11.79714 5.74782 12.39648 -0.002721 0.005957 0.032112
8.90476 3.10344 16.55442 -0.001902 -0.004876 0.021556
9.62225 10.85550 6.29584 0.011094 0.018510 0.016919
5.29481 6.97352 8.28921 0.011948 0.002688 0.017492
7.29780 7.30582 15.01030 -0.010834 -0.006954 -0.021064
6.03390 12.81871 10.22884 -0.007881 0.001408 0.018310
8.29116 12.70093 14.51706 0.011471 0.011184 -0.004117
15.12631 0.65306 5.30979 -0.006602 -0.004719 -0.018431
16.31562 2.77769 2.36241 0.013287 -0.003004 -0.015231
15.12835 2.46798 9.38514 -0.017544 -0.006325 0.018035
11.59747 3.12535 7.39780 0.000774 0.010603 0.001989
12.11251 0.48404 10.72436 0.010558 -0.002797 0.018064
14.35899 5.97566 13.70289 -0.008147 0.001509 -0.000559
13.21926 16.49038 15.28077 -0.002325 -0.019842 -0.012472
15.04061 9.01772 12.02021 -0.006253 0.015390 -0.025882
10.81481 12.37864 0.52968 -0.010782 0.005051 0.014326
16.47935 14.55656 4.83378 0.007194 0.006082 -0.032243
13.72368 14.84575 1.45495 0.010936 0.001862 0.006141
0.21801 14.69807 14.21932 -0.001802 0.000274 0.016273
6.49251 4.19520 7.16604 0.012332 -0.001173 0.020497
7.38276 3.23970 5.98561 0.017635 -0.020418 -0.009615
7.49647 5.00192 5.95501 0.018284 0.018938 -0.009944
3.58209 3.12913 15.03168 -0.000410 0.025950 0.027043
2.49037 2.02651 14.15122 -0.012640 -0.000489 -0.024232
3.53645 1.39865 15.44373 -0.002974 0.000169 0.032874
3.34720 7.04480 16.22107 -0.002347 -0.004013 0.026800
2.51585 6.44594 14.75668 -0.005180 0.001771 -0.028881
3.56648 5.36286 15.70812 0.003438 -0.019420 0.017882
5.16536 8.90977 16.10571 0.014024 -0.016479 0.034355
4.92307 10.66044 16.28631 0.006026 0.015830 0.037475
3.63065 9.63654 15.60753 -0.007269 -0.003133 0.001935
0.39213 16.21420 6.36313 -0.021787 0.011695 -0.010126
2.07252 16.65689 6.71562 0.016857 0.020739 0.010421
1.70363 15.29238 5.63457 -0.001381 0.011342 -0.033245
6.23520 7.42154 3.53406 -0.016844 0.011022 -0.018885
7.08594 6.73574 4.92551 -0.000401 0.012325 0.020373
7.99037 7.40650 3.56157 0.018805 0.012302 -0.016869
6.97292 9.68354 16.06614 -0.012511 -0.012384 0.014210
7.77876 10.50532 14.70231 0.002149 -0.004342 -0.023894
8.63990 10.19199 16.19897 0.012987 -0.003248 0.021449
7.24112 14.79266 1.20177 -0.004531 -0.022810 -0.027695
6.73191 16.49926 0.98323 -0.013732 0.011006 -0.038589
8.46243 16.11557 1.31450 0.028484 0.007322 -0.020536
16.18842 15.91410 7.64240 0.009572 -0.008316 -0.023348
15.68436 16.69175 9.12705 -0.000623 0.002699 0.005225
14.52464 16.49608 7.80115 -0.019129 -0.001829 -0.019949
12.24526 4.40842 2.48219 -0.004430 -0.005767 0.025937
13.63950 5.53487 2.37180 0.009843 0.012350 0.024692
12.65175 5.17784 0.93145 0.009715 -0.008350 -0.018609
16.97516 15.72970 16.71072 0.023291 -0.011081 -0.006931
15.30623 15.09905 16.77269 -0.019037 -0.025148 -0.001106
15.75122 16.50998 0.64759 0.001140 -0.015459 0.020852
14.27998 2.04151 12.51349 0.021961 -0.017136 -0.011865
13.45461 3.09422 13.68612 0.002487 -0.010417 0.031212
12.50358 1.91488 12.76134 -0.020830 -0.017409 -0.000035
0.94193 7.53885 4.62336 0.005984 0.016682 0.023760
1.39594 6.08107 3.71376 0.017228 -0.009177 -0.026239
16.94699 6.82560 3.46767 -0.003019 0.003667 -0.033996
14.57870 9.90642 4.10926 0.005707 0.004406 -0.027838
15.36765 8.36327 4.51160 0.008078 -0.021511 -0.020855
14.61877 9.33583 5.78645 0.009036 0.002414 0.020000
11.35958 14.37640 10.20135 0.010076 0.012750 -0.027253
10.39483 12.91411 10.04398 0.001498 -0.005222 -0.029986
10.44511 13.75758 11.58275 0.006336 0.002864 0.017423
15.70120 13.91801 2.25357 0.010387 0.018193 -0.025482
16.04882 12.31045 2.91966 0.018930 -0.015298 0.009544
14.59880 12.55066 1.93985 -0.002132 -0.005704 -0.037100
13.41824 14.41620 12.65157 0.003928 -0.012196 0.020704
13.03185 16.12827 12.90491 -0.003860 -0.001045 0.029602
11.80054 15.02961 12.28733 -0.030721 -0.003007 0.003829
3.47294 11.64960 6.27080 -0.011123 0.003238 -0.025061
5.24611 11.59685 6.08575 0.007617 0.002667 -0.030095
4.50591 11.45577 7.69683 -0.000324 0.007516 0.018361
9.17886 8.06436 9.37446 0.018773 -0.005944 0.016153
8.09685 9.19737 8.53925 -0.001698 0.006343 -0.024987
7.49666 8.22703 9.90121 0.003030 0.004108 0.033307
13.35752 16.44517 4.02267 0.004495 0.006390 0.021613
14.23773 17.02638 2.60270 0.012526 0.001214 -0.027354
12.98438 0.90663 3.36593 -0.007131 0.022569 0.010488
13.68553 3.95139 6.17265 -0.000726 -0.004691 0.009232
13.68691 4.75816 4.60907 -0.001131 0.010496 -0.024077
12.90130 3.16877 4.77811 -0.015211 -0.016515 -0.019756
15.82254 6.68673 6.98920 -0.016115 -0.029814 -0.047636
11.01273 6.33078 8.11260 -0.008692 -0.013808 0.025404
0.67583 9.22787 8.90888 0.012821 0.019274 -0.022213
16.12359 11.86511 11.04748 0.031792 -0.038273 0.092808
10.12414 9.17226 13.34227 0.002341 0.005194 0.000830
9.13617 6.43640 16.32993 -0.034102 0.056736 0.094879
15.03484 6.92184 0.63455 0.004135 -0.003599 -0.007168
10.67371 7.71296 15.36024 -0.021625 0.013466 0.007116
12.04859 7.08770 14.39925 -0.013350 -0.003110 -0.030743
10.89352 5.94963 15.12777 -0.024583 -0.023300 -0.012958
-----------------------------------------------------------------------------------
total drift: 0.023211 -0.031441 0.059138
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2280.1010678289 eV
energy without entropy= -2280.1248145528 energy(sigma->0) = -2280.10898340
d Force = 0.5354993E-01[-0.769E-04, 0.107E+00] d Energy = 0.5394802E-01-0.398E-03
d Force =-0.3227190E+02[-0.325E+02,-0.321E+02] d Ewald =-0.3227145E+02-0.458E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 4 -------------------------------------------
--------------------------------------- Iteration 4( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.3423291E-02 (-0.2805145E+00)
number of electron 1204.0000442 magnetization
augmentation part 54.0621760 magnetization
free energy = -0.228010449862E+04 energy without entropy= -0.228012843343E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.5289157E-02 (-0.7496478E-02)
number of electron 1204.0000442 magnetization
augmentation part 54.0673607 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9292
0.9292
free energy = -0.228010978778E+04 energy without entropy= -0.228013375644E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.1039905E-02 (-0.2838400E-03)
number of electron 1204.0000442 magnetization
augmentation part 54.0659308 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2847
1.1215 1.4479
free energy = -0.228010874787E+04 energy without entropy= -0.228013271806E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.2598199E-03 (-0.1548747E-03)
number of electron 1204.0000442 magnetization
augmentation part 54.0643850 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2568
1.8229 0.9737 0.9737
free energy = -0.228010848805E+04 energy without entropy= -0.228013249314E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.1459148E-04 (-0.2751691E-04)
number of electron 1204.0000442 magnetization
augmentation part 54.0649893 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3259
2.3046 1.0843 1.0843 0.8304
free energy = -0.228010847346E+04 energy without entropy= -0.228013249817E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.4475442E-05 (-0.1140791E-04)
number of electron 1204.0000442 magnetization
augmentation part 54.0650065 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2746
2.3447 1.0763 1.0763 0.9378 0.9378
free energy = -0.228010846899E+04 energy without entropy= -0.228013251013E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) : 0.4222122E-05 (-0.1614259E-05)
number of electron 1204.0000442 magnetization
augmentation part 54.0650065 magnetization
free energy = -0.228010846476E+04 energy without entropy= -0.228013251598E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -89.4630 2 -89.9293 3 -90.2740 4 -88.6384 5 -89.6001
6 -88.8649 7 -89.9821 8 -89.2200 9 -89.2103 10 -88.8024
11 -89.0190 12 -88.8293 13 -89.3685 14 -88.6894 15 -88.5414
16 -89.8212 17 -89.8799 18 -90.1030 19 -90.9670 20 -89.5573
21 -88.6048 22 -89.4361 23 -88.9597 24 -88.1566 25 -90.0838
26 -89.0127 27 -89.2590 28 -90.0172 29 -89.0628 30 -89.1281
31 -87.6325 32 -89.1023 33 -89.2884 34 -89.1384 35 -89.9611
36 -88.8073 37 -88.5134 38 -89.2558 39 -87.9197 40 -90.6242
41 -91.3383 42 -90.9251 43 -90.0768 44 -88.9538 45 -89.8206
46 -89.1559 47 -90.0669 48 -88.5060 49 -90.4546 50 -89.1053
51 -88.8405 52 -89.2789 53 -88.5159 54 -89.3381 55 -89.4258
56 -89.2415 57 -89.1894 58 -88.9302 59 -89.0033 60 -89.3614
61 -89.4369 62 -89.4292 63 -89.6731 64 -89.7261 65 -88.0345
66 -90.3753 67 -90.1653 68 -89.2513 69 -89.7712 70 -54.0086
71 -54.2321 72 -52.8227 73 -53.3898 74 -52.8270 75 -53.2863
76 -53.0560 77 -53.0461 78 -54.7299 79 -52.6887 80 -52.9396
81 -53.3321 82 -53.1962 83 -52.8624 84 -52.8094 85 -53.0541
86 -53.1706 87 -52.2182 88 -52.4452 89 -53.6344 90 -53.0650
91 -52.7681 92 -53.3537 93 -51.8514 94 -53.3357 95 -54.1615
96 -52.8335 97 -53.3845 98 -53.0771 99 -53.3459 100 -53.2386
101 -54.3610 102 -53.1125 103 -53.0530 104 -53.1028 105 -53.3224
106 -53.3127 107 -52.5442 108 -52.8535 109 -52.6953 110 -52.4969
111 -53.1000 112 -52.3891 113 -51.5457 114 -54.4860 115 -52.8033
116 -53.7058 117 -53.1536 118 -52.6233 119 -53.3274 120 -52.8464
121 -52.7650 122 -53.1193 123 -52.6152 124 -53.0975 125 -52.6029
126 -53.5680 127 -53.3607 128 -54.0363 129 -75.2781 130 -75.0102
131 -75.2752 132 -75.4044 133 -75.0486 134 -75.3571 135 -74.8904
136 -75.2206 137 -75.6818 138 -76.4940 139 -75.1599 140 -74.9137
141 -75.5342 142 -75.5249 143 -74.5917 144 -75.6555 145 -75.9443
146 -75.6241 147 -75.9534 148 -77.2541 149 -76.0796 150 -75.5226
151 -75.5019 152 -75.2921 153 -75.1044 154 -75.1878 155 -75.5281
156 -75.5118 157 -75.2655 158 -75.6055 159 -75.5475 160 -75.4093
161 -74.3584 162 -75.1395 163 -71.5091 164 -74.4008 165 -74.9491
166 -74.9655 167 -75.2987 168 -74.8323 169 -75.3739 170 -74.9934
171 -75.2193 172 -74.8655 173 -75.2297 174 -74.8973 175 -75.1229
176 -75.1067 177 -74.6244 178 -73.5255 179 -76.0456 180 -75.9886
181 -76.0822 182 -77.2503 183 -75.6273 184 -75.5172 185 -75.1661
186 -75.3776 187 -75.0647 188 -75.3588 189 -74.1314 190 -75.8056
191 -76.4751 192 -75.7029 193 -74.8505 194 -75.4911 195 -75.0082
196 -75.3784 197 -75.4428 198 -75.3926 199 -75.4707 200 -75.3207
201 -75.2397 202 -75.0895 203 -75.4492 204 -75.3654 205 -75.4121
206 -75.3360 207 -75.1461 208 -75.6033 209 -75.5787 210 -75.3441
211 -75.4055 212 -75.4850 213 -75.3485 214 -75.3049 215 -75.5091
216 -75.1310 217 -36.7337 218 -35.7861 219 -35.1330 220 -36.9612
221 -35.7423 222 -37.0458 223 -35.1308 224 -35.0254 225 -35.4225
226 -34.8915 227 -33.9280 228 -35.2674 229 -37.6127 230 -35.2049
231 -35.4010 232 -35.3852 233 -36.6268 234 -36.6108 235 -35.5892
236 -35.9728 237 -35.3894 238 -37.6309 239 -37.9577 240 -36.9046
241 -37.1521 242 -36.6940 243 -37.0573 244 -36.9964 245 -37.0090
246 -36.5419 247 -36.7845 248 -37.2073 249 -37.0506 250 -36.5396
251 -36.8651 252 -36.8843 253 -37.0596 254 -36.1601 255 -36.1016
256 -36.8539 257 -36.9831 258 -36.4331 259 -37.1236 260 -36.0512
261 -37.3161 262 -38.0521 263 -36.8301 264 -37.2217 265 -36.9562
266 -37.0980 267 -37.1374 268 -36.9933 269 -36.8132 270 -37.1881
271 -37.2729 272 -36.9294 273 -37.7111 274 -37.9150 275 -36.9511
276 -37.1656 277 -36.8088 278 -37.2007 279 -36.9338 280 -37.0346
281 -36.4717 282 -36.5918 283 -37.2168 284 -37.0543 285 -36.7154
286 -36.7868 287 -36.7965 288 -37.0830 289 -36.1370 290 -36.5920
291 -36.8694 292 -36.9833 293 -36.3405 294 -37.0505 295 -36.0755
296 -37.3768 297 -38.2098 298 -36.8724 299 -37.0858 300 -36.8917
301 -37.1066 302 -37.2482 303 -36.9975 304 -36.9707 305 -37.1411
306 -37.3799 307 -37.1425 308 -36.5525 309 -36.5221 310 -36.6382
311 -36.7524 312 -36.6968 313 -36.7754 314 -36.5715 315 -36.5836
316 -36.6264 317 -36.3034 318 -36.1651 319 -36.4841 320 -37.0288
321 -36.9370 322 -37.1195 323 -36.3073 324 -36.4236 325 -36.3833
326 -35.5020 327 -35.4924 328 -35.4758 329 -37.6488 330 -38.0353
331 -37.9966 332 -36.8223 333 -36.6815 334 -36.8015 335 -37.5309
336 -37.3995 337 -37.1462 338 -37.1079 339 -37.1109 340 -37.2746
341 -36.4681 342 -36.5585 343 -36.4279 344 -37.1392 345 -37.1931
346 -37.2248 347 -36.6226 348 -36.6431 349 -36.6040 350 -36.6587
351 -36.5660 352 -36.5182 353 -36.9696 354 -36.9116 355 -36.8880
356 -36.5085 357 -36.6088 358 -36.4595 359 -36.8197 360 -36.8406
361 -36.9819 362 -36.4044 363 -36.4991 364 -36.4822 365 -37.3671
366 -37.5681 367 -37.4917 368 -37.1096 369 -37.1710 370 -37.2882
371 -39.2030 372 -36.6729 373 -36.9803 374 -39.7846 375 -39.5402
376 -38.9701 377 -39.7079 378 -36.2987 379 -36.4695 380 -36.1626
E-fermi : 0.8113 XC(G=0): -7.2182 alpha+bet : -6.6907
Fermi energy: 0.8112689491
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6421 2.00000
2 -21.2086 2.00000
3 -20.6397 2.00000
4 -20.5112 2.00000
5 -20.4840 2.00000
6 -20.3942 2.00000
7 -20.3239 2.00000
8 -20.2514 2.00000
9 -20.2336 2.00000
10 -20.2088 2.00000
11 -20.1790 2.00000
12 -20.1485 2.00000
13 -20.1272 2.00000
14 -20.0889 2.00000
15 -20.0781 2.00000
16 -20.0669 2.00000
17 -20.0112 2.00000
18 -19.9142 2.00000
19 -19.8656 2.00000
20 -19.8248 2.00000
21 -19.7911 2.00000
22 -19.7650 2.00000
23 -19.7275 2.00000
24 -19.7095 2.00000
25 -19.6864 2.00000
26 -19.6667 2.00000
27 -19.6372 2.00000
28 -19.6306 2.00000
29 -19.6097 2.00000
30 -19.6052 2.00000
31 -19.5728 2.00000
32 -19.5496 2.00000
33 -19.5010 2.00000
34 -19.4660 2.00000
35 -19.4565 2.00000
36 -19.4353 2.00000
37 -19.4089 2.00000
38 -19.3877 2.00000
39 -19.3391 2.00000
40 -19.3175 2.00000
41 -19.2956 2.00000
42 -19.2823 2.00000
43 -19.2719 2.00000
44 -19.2669 2.00000
45 -19.2203 2.00000
46 -19.2141 2.00000
47 -19.1800 2.00000
48 -19.1713 2.00000
49 -19.1652 2.00000
50 -19.1301 2.00000
51 -19.1233 2.00000
52 -19.1097 2.00000
53 -19.0919 2.00000
54 -19.0707 2.00000
55 -19.0536 2.00000
56 -19.0315 2.00000
57 -19.0146 2.00000
58 -19.0029 2.00000
59 -18.9890 2.00000
60 -18.9722 2.00000
61 -18.9505 2.00000
62 -18.9404 2.00000
63 -18.9311 2.00000
64 -18.9259 2.00000
65 -18.8934 2.00000
66 -18.8493 2.00000
67 -18.8453 2.00000
68 -18.8391 2.00000
69 -18.8350 2.00000
70 -18.7863 2.00000
71 -18.7753 2.00000
72 -18.7626 2.00000
73 -18.7574 2.00000
74 -18.7151 2.00000
75 -18.6845 2.00000
76 -18.6528 2.00000
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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
19.119 26.679 0.002 0.011 -0.014 0.005 0.021 -0.026
26.679 37.233 0.003 0.016 -0.019 0.007 0.030 -0.037
0.002 0.003 4.273 0.001 0.002 7.968 0.001 0.003
0.011 0.016 0.001 4.273 0.000 0.001 7.968 0.001
-0.014 -0.019 0.002 0.000 4.276 0.003 0.001 7.974
0.005 0.007 7.968 0.001 0.003 14.868 0.002 0.006
0.021 0.030 0.001 7.968 0.001 0.002 14.869 0.001
-0.026 -0.037 0.003 0.001 7.974 0.006 0.001 14.881
total augmentation occupancy for first ion, spin component: 1
7.505 -3.339 0.123 -0.978 -1.048 -0.050 0.384 0.451
-3.339 1.630 -0.110 0.555 0.850 0.039 -0.207 -0.330
0.123 -0.110 3.305 0.096 -0.270 -0.844 -0.019 0.060
-0.978 0.555 0.096 3.621 0.608 -0.019 -0.935 -0.298
-1.048 0.850 -0.270 0.608 4.411 0.060 -0.293 -1.331
-0.050 0.039 -0.844 -0.019 0.060 0.225 0.003 -0.012
0.384 -0.207 -0.019 -0.935 -0.293 0.003 0.257 0.123
0.451 -0.330 0.060 -0.298 -1.331 -0.012 0.123 0.420
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1014.70409 1014.70409 1014.70409
Ewald -5200.32079 -8289.83792 -5111.87224 654.86897 -1723.31014 948.93525
Hartree 12986.51490 10476.26623 12428.93276 420.72922 -1724.71444 458.62955
E(xc) -4968.57912 -4970.24121 -4967.47283 1.45749 0.60550 1.36243
Local -22743.31600-17188.75029-22202.10674 -1041.60185 3500.83494 -1332.83287
n-local -574.16680 -577.51501 -544.05676 -12.29544 -3.97896 6.94019
augment 254.33167 256.33876 246.48678 0.63593 -2.26149 -5.04164
Kinetic 19037.81669 19121.38590 18922.30329 -20.33814 -37.34024 -104.52262
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -193.0153521 -157.6494417 -213.0816469 3.4561984 9.8351738 -26.5297146
in kB -61.6150751 -50.3254383 -68.0207120 1.1033004 3.1396206 -8.4689137
external PRESSURE = -59.9870751 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5018.98
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.000000000 0.058309038 0.000000000 0.000000000
0.000000000 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
0.000000000 0.000000000 17.064250000 0.000000000 0.000000000 0.058602048
length of vectors
17.150000000 17.150000000 17.064250000 0.058309038 0.058309038 0.058602048
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.286E+02 -.114E+02 0.391E+02 -.323E+02 0.125E+02 -.428E+02 0.376E+01 -.116E+01 0.368E+01 0.209E-03 -.218E-03 -.877E-03
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0.861E+01 -.407E+02 0.301E+02 -.716E+01 0.453E+02 -.328E+02 -.146E+01 -.466E+01 0.269E+01 0.264E-03 0.535E-03 -.415E-03
0.398E+02 0.332E+02 0.434E+02 -.431E+02 -.358E+02 -.467E+02 0.329E+01 0.260E+01 0.331E+01 0.552E-04 0.231E-03 -.459E-03
0.342E+02 -.171E+02 -.136E+02 -.374E+02 0.186E+02 0.180E+02 0.322E+01 -.149E+01 -.440E+01 0.285E-03 0.295E-03 -.218E-03
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0.181E+02 0.290E+02 0.211E+02 -.213E+02 -.314E+02 -.249E+02 0.319E+01 0.239E+01 0.378E+01 -.109E-03 0.187E-03 -.499E-03
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0.595E+01 0.472E+02 -.481E+02 -.560E+01 -.496E+02 0.528E+02 -.354E+00 0.248E+01 -.471E+01 0.590E-03 -.449E-03 0.640E-04
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0.230E+02 -.578E+02 -.648E+02 -.214E+02 0.624E+02 0.714E+02 -.152E+01 -.452E+01 -.644E+01 -.343E-03 -.665E-03 -.357E-03
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0.185E+02 0.427E+02 0.997E+01 -.214E+02 -.476E+02 -.110E+02 0.282E+01 0.496E+01 0.103E+01 -.618E-03 -.318E-03 -.719E-03
-----------------------------------------------------------------------------------------------
-.167E+02 0.144E+02 0.268E+02 -.348E-12 0.639E-13 -.270E-12 0.167E+02 -.145E+02 -.267E+02 -.317E-02 0.328E-01 -.166E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68279 1.48298 16.98324 0.015285 -0.019553 -0.017367
4.51057 1.47387 6.55860 0.000318 0.010831 -0.020962
16.87535 4.72542 0.67955 0.000469 0.000794 0.071059
5.33379 4.12225 5.02883 0.026790 -0.016405 -0.042073
1.70201 1.81387 8.96098 -0.006447 -0.001065 -0.005174
4.81927 1.79468 13.38704 0.029348 -0.015649 0.023960
1.63857 4.66725 10.56304 -0.000728 0.013088 -0.044293
4.62609 4.61522 11.93152 0.028570 0.017280 0.001821
0.30526 7.88648 16.91889 -0.013009 0.011438 -0.021902
4.34580 7.13067 6.11999 -0.007775 0.010209 -0.004086
1.16690 10.23122 2.21495 -0.031783 0.022037 0.046761
4.20728 9.49078 3.73932 0.000138 -0.004607 0.012243
1.47967 6.44923 7.89711 -0.023437 -0.044562 0.009157
4.95433 6.83725 14.35670 -0.020488 0.013932 -0.010511
5.07801 9.97629 13.78790 -0.002738 0.011223 0.022283
1.38453 13.25100 0.04959 0.019322 0.002411 0.010424
4.49267 13.77285 7.02112 -0.012734 0.022325 -0.023595
1.68661 15.88550 2.18475 -0.021816 -0.037459 -0.009575
4.13416 15.98197 4.62679 -0.023123 -0.000473 0.020481
1.47658 14.59031 7.93714 -0.004462 0.041154 0.030618
4.43244 13.02250 14.71397 0.030538 -0.015332 0.005146
1.61290 16.18479 10.67396 -0.020213 -0.003975 -0.035238
4.64678 15.86224 12.31424 0.004036 -0.031822 0.001864
6.90603 2.10495 15.62393 -0.037237 -0.027525 -0.029237
9.98576 1.59614 6.50878 -0.026199 0.015476 0.009229
7.06230 5.23217 2.92857 -0.015120 0.014743 -0.031618
9.74940 4.06029 4.25453 0.015838 -0.037261 -0.002802
7.27110 1.45534 8.38998 -0.026065 -0.006203 -0.011783
9.87661 2.04021 14.55138 0.002360 0.025152 -0.020495
7.51975 4.33736 9.94671 0.028917 0.006138 -0.028345
9.80538 4.37692 12.37829 0.033358 -0.049454 -0.061905
7.22616 7.00126 0.32435 0.106586 0.007250 -0.026625
9.98843 7.34591 5.62839 0.011624 0.017746 0.014953
6.99033 9.88703 2.00639 -0.006153 0.046675 0.019254
9.74363 10.17196 3.87187 0.002906 0.013859 -0.009721
7.64878 6.85618 7.86077 0.025195 0.006842 0.002240
7.63871 11.17260 11.26365 0.016104 -0.002168 -0.006479
10.26906 11.36925 12.80275 0.017656 -0.018940 0.007393
7.18956 12.18653 16.52803 -0.015515 0.003729 0.020824
10.24691 13.24223 6.55416 -0.013572 -0.007085 -0.007231
7.11829 15.96833 3.31671 -0.135881 0.010713 -0.050034
9.98908 15.98213 4.67671 0.041647 -0.006393 -0.016665
7.47261 13.63966 8.57491 -0.002571 -0.005285 -0.009278
10.23068 13.78729 14.70309 0.008904 -0.015551 -0.003708
7.35820 16.13810 10.55197 0.009026 -0.010543 -0.009203
9.58791 16.50578 12.95422 -0.002531 -0.000010 0.008778
12.33978 1.15336 16.63519 -0.027752 0.008236 -0.007264
15.96916 1.31187 7.49344 0.020499 0.006310 -0.018158
14.07282 3.25659 1.47911 0.000373 0.004041 -0.004816
15.38596 2.99085 4.63151 -0.020331 -0.012450 -0.026073
12.91612 1.79721 8.91765 -0.009162 0.022828 0.011705
15.45532 0.15240 15.50296 0.030022 -0.001200 -0.033709
13.02706 3.87100 11.37943 -0.013109 -0.047174 -0.028007
15.90002 5.01722 12.20824 -0.016859 -0.026059 0.003842
13.26627 8.02069 16.88319 0.006919 -0.015139 0.013909
16.99692 5.51698 5.54991 -0.023796 0.037266 0.051641
12.13766 10.55662 1.53045 0.003706 0.007827 0.015856
16.79560 10.30062 5.14063 0.028375 0.014224 -0.009885
15.29752 8.16967 14.31891 -0.023026 0.007986 -0.000483
12.35977 12.14063 11.04458 0.017231 -0.027907 -0.039505
14.92917 11.26466 12.87389 0.124213 0.069105 -0.045117
12.63297 13.57124 16.74570 -0.039164 0.023051 -0.008740
16.03759 13.07319 6.76723 0.024531 0.014036 -0.009230
11.95534 16.25925 2.00722 -0.000578 0.020201 -0.005750
14.35852 13.41639 4.28958 0.021266 -0.016011 -0.021488
13.17755 13.25544 8.44586 0.006282 -0.027524 0.006832
15.66649 13.28207 15.19988 0.004570 -0.008061 0.017309
13.63969 15.77390 10.62756 -0.025158 -0.022114 0.006612
16.18807 15.94965 12.67481 -0.033885 0.030146 -0.017107
1.37103 0.56952 1.54753 -0.006721 0.033891 0.026544
0.90785 3.41732 0.01579 0.041042 0.030262 -0.039800
4.03805 5.43054 5.35150 -0.056286 -0.010750 -0.024001
3.22662 2.14608 7.83339 0.006415 0.038685 0.010255
5.82261 5.02216 10.53077 -0.044115 0.023121 -0.022836
17.04965 9.11940 1.24865 -0.031667 -0.014366 0.009458
2.78228 9.21243 2.48189 0.019856 -0.022424 -0.049970
2.83045 7.56916 7.23234 0.010978 0.046881 0.003301
17.14285 8.39354 9.13838 -0.012277 0.021124 -0.013325
3.99158 11.55649 13.48903 -0.027161 0.007801 -0.041980
6.44917 10.12212 12.38350 -0.003936 -0.027781 -0.028062
16.95430 8.50814 15.19814 0.029592 0.003206 0.005070
1.45493 12.03003 1.54803 0.004635 0.028260 0.011972
4.82620 14.80569 13.93182 -0.006529 0.026280 0.028066
3.14707 15.33336 11.31459 0.011763 -0.050094 -0.015728
3.05161 12.98239 16.16631 0.023900 -0.006795 0.024398
10.49280 5.75968 4.69516 0.049113 0.019746 -0.043632
11.52741 4.95844 11.67358 -0.008264 0.069947 -0.003643
8.56459 2.92230 15.52378 0.029621 0.048268 0.013168
10.16071 11.45896 5.53933 0.001193 -0.025893 0.021993
5.82452 7.27848 7.36267 -0.028391 0.001097 0.045160
6.50999 6.75213 15.55859 0.015589 0.000255 -0.019905
6.90019 12.26234 9.81739 -0.028346 -0.010335 -0.007960
8.82514 12.88117 15.47777 -0.013241 -0.023104 -0.036221
15.85334 1.43939 5.58538 0.006679 -0.022782 0.007329
15.29920 2.54440 2.72090 0.001356 -0.001365 -0.004319
14.67645 2.32094 8.38398 0.022907 0.036653 0.037298
11.65948 2.01759 7.38785 0.035663 0.006417 -0.031580
12.71437 0.12874 9.86368 -0.055486 0.001890 0.012454
15.40659 6.33580 13.60872 0.005524 -0.027599 0.025514
13.58319 0.36917 15.47183 -0.025764 -0.001967 -0.041720
11.77183 6.99015 7.65847 -0.000926 0.000800 -0.002470
14.68814 9.39956 12.99341 -0.000275 -0.043288 -0.039865
11.79659 11.93715 0.26102 -0.024287 -0.008576 -0.032815
15.59978 14.27168 5.42705 0.010676 0.013974 0.005545
12.65050 14.64855 1.27757 0.013765 -0.033922 0.010850
16.40702 14.38528 13.76316 0.026249 -0.023777 0.000103
6.81315 4.16500 6.12196 0.017962 0.002481 0.005258
3.48025 2.11672 14.61833 -0.001904 0.007698 0.014579
3.44192 6.39566 15.34678 -0.015808 -0.007402 0.012940
4.72515 9.80086 15.64950 0.008704 -0.000328 0.000386
1.39137 15.81710 6.54706 0.001701 -0.002411 -0.007207
7.10062 6.82749 3.84127 -0.005741 0.022461 -0.021088
7.65940 10.48064 15.78914 -0.000567 -0.052161 -0.001263
7.42217 15.85054 1.53638 0.007353 0.008422 0.023208
15.57486 16.72335 8.03455 -0.012536 -0.041048 0.022229
13.08111 4.75039 1.84933 -0.021609 0.030232 0.013125
15.91490 16.00132 16.74807 -0.005672 -0.011951 0.029140
13.35614 2.60362 12.70869 0.000215 -0.002987 0.012573
0.56393 6.59206 4.21594 -0.001108 0.003751 -0.013843
15.20046 9.39228 4.85576 -0.043293 -0.025770 -0.008234
11.05705 13.47190 10.72720 -0.028412 0.020174 -0.039502
15.24296 13.01932 2.68875 -0.005295 0.002058 -0.002572
12.85572 15.26692 12.24445 -0.010941 0.001279 -0.001880
4.42580 11.95450 6.71949 0.000127 -0.053246 0.001887
8.14860 8.21079 9.01964 0.001029 0.010220 0.016262
13.25944 17.02660 3.09863 0.014888 0.012723 0.015982
13.76152 3.77614 5.09593 -0.038828 0.015583 0.002726
11.41482 6.90361 15.28105 -0.016528 -0.017082 0.007753
4.67351 2.62516 5.38453 -0.012710 -0.009087 -0.012442
5.78731 4.27409 3.42372 -0.020562 -0.008654 0.010277
0.36447 1.70006 8.00772 -0.005837 0.001795 -0.016413
1.82777 0.52114 9.97985 0.010559 -0.016299 0.021061
4.78331 3.01595 12.29110 -0.006778 -0.022513 -0.029405
1.53278 3.14521 9.94383 -0.003997 0.014408 0.029765
4.98956 5.61628 13.19403 0.014215 -0.004787 0.007530
2.99445 4.80994 11.49739 -0.016235 -0.000732 0.028776
16.33094 1.39967 16.23748 -0.017062 0.005017 0.007235
16.82538 6.26846 0.09686 -0.005112 -0.016680 -0.004501
4.33098 8.27233 4.87975 -0.002550 0.002873 -0.014376
5.63923 9.69503 2.96172 0.004448 0.010785 -0.005022
0.96689 5.35418 6.76378 -0.008636 -0.006264 -0.016205
1.87874 5.69329 9.29054 0.013743 -0.002005 0.026231
4.79041 8.28848 13.52063 0.001000 -0.018355 -0.016838
0.09632 7.35367 8.15854 0.010155 0.021354 0.011707
4.29536 14.65673 5.58918 -0.009143 -0.021372 0.013177
1.66145 14.75227 0.94672 0.002447 0.025546 0.005623
4.09262 0.13680 5.62062 -0.021566 -0.012710 -0.007918
5.62887 16.05971 3.82926 0.120406 0.005493 -0.050473
3.01748 15.90884 3.36656 0.002394 0.002592 -0.021268
3.09937 14.09552 7.91950 0.016246 -0.019360 0.023150
0.24991 13.47342 7.65908 -0.009661 -0.031548 0.005918
1.12993 15.18559 9.42925 -0.006394 0.003109 0.016713
4.58569 0.32018 12.70572 -0.017417 0.041794 0.002338
5.93877 15.72020 11.25682 -0.003436 -0.013292 -0.012800
17.02908 13.16050 16.26666 -0.020615 0.002379 -0.001796
9.67331 2.88658 5.47434 0.001926 0.015134 -0.000836
8.39966 4.29374 3.32181 -0.004023 -0.003539 -0.011399
8.64879 1.34666 7.45541 0.021735 -0.006027 -0.008119
5.94322 1.23571 7.38794 0.017978 -0.002822 0.009201
7.25324 0.30306 9.56218 -0.006887 -0.007136 0.016761
10.18933 2.86995 13.16548 -0.000157 -0.024500 0.012285
7.22439 2.90295 9.13504 -0.017164 0.013200 0.009998
9.18221 5.39290 13.40046 -0.021988 0.043585 0.067648
8.75197 4.11057 11.00583 0.015018 -0.004857 0.016570
6.28585 1.79285 14.12317 0.002287 0.004757 0.007574
6.87927 5.68237 1.33493 -0.005635 -0.016614 0.006798
9.85170 8.69296 4.65517 -0.004491 -0.007383 -0.002978
7.04055 8.42687 1.16562 0.004652 -0.034452 -0.030495
10.92330 10.34092 2.68206 -0.004452 0.009577 0.004809
8.29187 10.10341 3.08081 -0.012746 0.012408 -0.002022
8.66978 6.97908 6.54929 -0.014569 -0.000845 -0.004969
7.88176 5.44279 8.72090 -0.002402 -0.018967 0.014456
10.13982 10.04614 13.76533 -0.001192 0.022630 0.005545
10.87447 12.62380 13.66106 -0.003121 -0.010309 0.004488
11.34455 10.95217 11.60081 -0.018092 -0.002114 0.007175
8.81959 11.87426 12.20020 0.002679 -0.000461 0.003465
8.85995 6.92790 0.05533 -0.176891 0.159193 0.257204
6.87989 11.20153 1.08032 -0.007297 -0.003455 0.015762
10.28395 14.61277 5.54427 0.003208 0.016248 -0.013070
10.20344 0.20650 5.54822 0.014215 -0.019348 -0.007202
10.69901 16.02859 3.16722 -0.045663 -0.011066 0.031771
8.31803 15.92970 4.34704 0.036242 -0.003879 0.072946
8.84036 13.37118 7.54936 0.008519 -0.019379 -0.014680
6.02907 14.02484 7.70513 0.012292 0.005404 0.002831
9.79741 15.09452 13.77300 -0.009877 0.010653 -0.007002
7.83769 14.92413 9.53676 0.008537 0.024027 0.012999
9.35622 0.52854 14.08361 -0.001115 -0.015675 0.004093
8.42174 16.36995 11.78698 -0.009307 0.000674 0.005906
5.80891 12.65224 15.55655 -0.009172 0.000337 -0.002046
11.64804 0.18961 0.75474 -0.013934 -0.009580 -0.003346
13.23716 2.28661 0.48770 -0.006403 -0.000581 -0.004076
16.61840 4.07962 4.84666 0.009051 0.003936 -0.010137
12.64063 3.04330 9.98500 -0.010470 0.017500 0.004817
0.21214 5.11313 11.33579 -0.001518 0.004149 0.009016
14.52857 4.73316 11.28569 0.025946 0.014748 -0.013674
11.18431 1.80608 15.65143 0.027257 0.004576 0.004412
14.28921 7.45043 0.97944 0.018273 -0.007379 0.002899
12.46553 9.25655 0.54149 0.004619 -0.010822 -0.008423
16.44572 11.67523 5.99792 -0.002384 -0.010351 0.009596
0.42600 10.55513 3.69790 0.012837 0.003154 -0.010899
15.61212 6.13534 6.20377 0.018878 -0.102484 -0.115841
11.23390 7.79874 6.61404 0.007977 -0.014674 0.023321
15.29349 11.88497 14.37452 0.002276 -0.038687 -0.007513
16.28698 11.55368 11.94839 -0.041324 -0.126854 0.354322
13.67253 12.04594 12.08699 -0.011931 0.007820 0.022518
14.13533 8.35817 15.52292 -0.010932 -0.012974 0.012275
12.21445 6.83002 16.47388 -0.005412 0.007671 -0.011850
14.59434 12.93893 7.62400 -0.016067 -0.006378 0.008316
11.74767 13.33828 7.46189 0.001279 -0.003197 -0.013796
12.97788 11.98527 9.49800 -0.014990 0.009934 0.020357
13.53282 14.60610 9.37897 -0.006547 0.011845 -0.021096
15.89271 17.08782 13.88574 -0.013931 0.012376 0.015892
0.49128 16.24191 11.90324 0.012595 0.006008 0.018909
15.16597 16.00732 11.34214 0.044784 0.000437 0.000625
14.21635 13.51746 16.07464 0.023379 0.010506 -0.001525
11.57083 14.18968 15.62902 0.025634 0.013463 0.021215
16.92876 4.80604 2.15938 -0.008187 -0.003681 -0.012253
1.64221 0.97156 15.98345 -0.011012 0.010994 -0.015664
3.93573 10.74486 4.46927 -0.000241 0.011762 0.017799
0.21607 8.00821 10.14617 0.001419 0.003741 0.002345
1.76067 7.63749 16.96160 0.010564 -0.009651 0.002038
16.11037 8.77264 9.12181 0.029643 -0.007791 0.005441
6.99644 0.80712 16.37107 0.002146 -0.000462 0.013741
5.93569 2.96790 16.37374 0.005175 0.002673 0.014776
10.72671 3.42473 3.31964 0.001142 0.009429 -0.013575
8.36732 10.11161 10.53099 -0.004002 0.007528 -0.011452
7.05504 13.36590 0.41665 0.001320 0.015618 0.024248
10.80249 16.87002 12.21076 0.008132 -0.000968 -0.016118
15.38590 4.13082 0.46348 -0.002500 0.006927 -0.018068
16.12713 3.80321 13.04680 -0.007714 0.009044 0.009608
0.60887 9.54442 5.99074 -0.000541 -0.004552 0.026890
13.35490 10.76370 2.35585 0.007301 0.003049 0.021588
12.16360 7.65975 8.43838 0.003587 -0.019680 0.018497
12.60494 6.37096 7.28075 -0.016840 0.012649 0.002676
13.17256 14.29896 4.09920 -0.016377 0.007242 0.003552
0.55420 15.53722 3.08552 0.005217 0.005335 0.010388
13.81454 12.16426 4.88891 -0.007263 -0.001124 0.015510
0.91640 1.01890 2.45306 0.014640 -0.017872 0.003553
1.87635 3.64519 0.50326 -0.031988 -0.003766 -0.003389
3.26788 4.96628 5.99043 0.013762 0.009464 -0.001726
2.81177 3.00658 7.26799 0.009846 -0.017936 -0.004219
6.00823 6.10642 10.65125 -0.001315 -0.010466 -0.001611
16.24270 9.78554 0.89347 0.011938 -0.012666 -0.003980
2.42430 8.17291 2.60740 0.005751 0.018555 0.000899
2.24761 8.30101 6.63930 0.020242 -0.007534 -0.006546
2.91669 11.35441 13.65414 0.026041 0.000697 -0.012045
5.81795 9.61148 11.61833 0.026147 0.018150 -0.001472
0.61145 8.18212 14.51702 -0.001685 0.004940 -0.028719
0.86054 12.59153 2.29329 0.014608 -0.033213 -0.013289
5.90204 14.88069 14.18633 -0.010076 0.001489 0.011716
2.72067 14.46105 11.84732 0.009739 0.020773 -0.000593
3.11218 11.88369 16.32135 -0.002069 0.011845 -0.009418
10.76283 6.10340 3.67442 -0.008355 -0.019331 0.012460
11.32187 5.49456 10.72822 0.013582 -0.016026 0.009404
8.46634 3.90895 15.01913 0.005473 -0.030069 0.009550
11.21111 11.11991 5.65058 -0.014983 0.005185 -0.001550
5.87594 8.38338 7.47537 -0.004191 -0.009330 -0.001841
6.82977 5.69759 15.41485 -0.009962 0.011761 -0.004357
6.43731 11.45928 9.20768 -0.001259 0.014620 -0.011935
9.40513 11.94522 15.58699 -0.008560 0.005604 0.005845
16.82437 1.09213 5.18667 0.000225 0.000593 -0.021669
15.22241 1.45063 2.65591 -0.000114 -0.005104 -0.005513
14.58617 3.34864 7.99240 0.002366 -0.023688 0.002066
12.35156 1.81783 6.54361 -0.030585 -0.000873 -0.004981
11.97086 16.72623 9.25402 0.016232 0.016053 0.001445
15.92389 5.83325 14.45436 -0.015425 0.027267 -0.011875
13.37021 0.90563 14.53065 0.015306 -0.014607 0.003187
13.59693 9.21221 12.99682 0.004167 0.001292 -0.004379
11.59253 11.35988 16.40321 0.004807 0.018530 0.002600
15.16051 15.18521 5.84709 0.007444 0.006870 0.009035
12.41157 13.89078 2.04511 0.003653 0.017871 0.013513
16.70370 13.56265 13.08375 -0.006832 0.012935 -0.003950
2.37780 1.04223 1.50628 -0.007361 -0.009273 0.004119
1.05997 3.64907 16.00747 -0.005564 -0.015851 0.018169
3.53091 5.62521 4.38994 0.018798 -0.013569 0.015029
3.93634 2.61684 8.54522 -0.024064 -0.009927 0.006073
5.23393 4.94336 9.59531 0.028240 0.000705 -0.008504
16.57244 8.53489 2.05681 0.016738 0.024948 0.010017
3.27787 9.21378 1.49016 -0.013389 -0.003165 0.002388
3.21504 8.15606 8.08694 -0.012626 -0.011902 0.003944
4.08735 11.91762 12.45171 -0.006787 -0.008014 -0.020116
7.17519 9.32418 12.64240 -0.006133 0.008502 0.003260
17.04822 9.60850 15.27781 -0.000423 -0.005793 -0.004738
2.50043 12.22458 1.86680 -0.004180 -0.003508 0.007761
4.33983 15.47843 14.66966 0.001761 -0.022860 0.007809
3.59127 14.89640 10.40021 -0.022443 0.024392 0.011238
3.69824 13.36799 16.98476 -0.029930 -0.015211 -0.012748
11.47181 5.51453 5.15300 -0.020940 0.006709 -0.000647
11.79714 5.74850 12.39849 -0.005413 -0.010835 -0.004740
8.90507 3.10339 16.55680 -0.000856 0.002186 0.011634
9.62244 10.85605 6.29728 0.016566 0.021253 0.002640
5.29492 6.97338 8.29102 0.020803 0.010477 -0.005144
7.29750 7.30566 15.00904 -0.008999 -0.006640 -0.015572
6.03337 12.81884 10.22985 0.003078 -0.006745 0.006461
8.29122 12.70131 14.51578 0.022709 0.014219 0.033666
15.12598 0.65282 5.30887 -0.000302 -0.000098 -0.021497
16.31635 2.77755 2.36160 0.014276 -0.005610 -0.013881
15.12796 2.46782 9.38720 -0.029645 -0.007931 -0.016689
11.59753 3.12577 7.39786 0.004375 -0.016580 0.002540
12.11255 0.48414 10.72602 0.028167 -0.013305 -0.019912
14.35866 5.97574 13.70287 0.012670 0.010412 -0.001295
13.21917 16.48952 15.28012 0.005391 0.005950 -0.008695
15.04066 9.01810 12.01788 -0.012832 0.020200 -0.020800
10.81428 12.37885 0.53040 0.019814 -0.006344 0.000333
16.47997 14.55692 4.83195 -0.011166 0.006039 -0.015196
13.72408 14.84582 1.45525 -0.000184 -0.003894 0.006309
0.21811 14.69812 14.22027 -0.021510 -0.006059 0.000324
6.49271 4.19518 7.16849 0.013469 -0.001536 0.019655
7.38353 3.23882 5.98516 -0.011282 0.021778 0.005136
7.49726 5.00276 5.95453 -0.017522 -0.024292 0.009148
3.58208 3.13041 15.03310 -0.008611 -0.017098 0.009974
2.48967 2.02645 14.14987 0.013273 0.001426 0.002761
3.53634 1.39813 15.44607 -0.006980 0.013692 0.010712
3.34700 7.04517 16.22323 -0.009231 -0.007318 0.016159
2.51534 6.44607 14.75502 0.025332 0.003969 0.004008
3.56664 5.36199 15.70904 -0.004039 0.030407 0.000601
5.16609 8.90897 16.10745 0.000035 0.006487 0.025078
4.92346 10.66150 16.28841 0.000394 -0.001324 0.026072
3.63039 9.63641 15.60759 0.001809 -0.001056 0.012643
0.39124 16.21467 6.36264 0.019176 -0.004224 -0.008574
2.07328 16.65776 6.71613 -0.006293 -0.011473 -0.004453
1.70383 15.29247 5.63207 0.001091 0.013882 -0.034289
6.23438 7.42208 3.53313 0.028573 -0.019374 0.010930
7.08589 6.73622 4.92816 0.000117 0.014134 0.027256
7.99126 7.40706 3.56074 -0.024589 -0.014880 0.011225
6.97234 9.68298 16.06683 0.033765 0.035880 -0.018056
7.77904 10.50513 14.69953 0.004378 -0.005510 -0.011479
8.64061 10.19184 16.20009 -0.022737 0.006699 -0.009664
7.24087 14.79149 1.20037 -0.000719 -0.006734 -0.023252
6.73111 16.49989 0.98119 0.001390 -0.001140 -0.022311
8.46369 16.11589 1.31350 -0.006369 -0.001572 -0.021267
16.18891 15.91368 7.64121 -0.013582 0.025526 0.003949
15.68447 16.69185 9.12891 -0.000865 -0.002688 -0.004488
14.52384 16.49603 7.80019 0.029015 0.007849 -0.000153
12.24479 4.40807 2.48371 0.026128 0.008153 -0.008882
13.64005 5.53558 2.37314 -0.015526 -0.016249 -0.005104
12.65181 5.17783 0.92954 0.010919 -0.009211 0.003783
16.97614 15.72923 16.71037 -0.012642 0.000792 0.001084
15.30537 15.09800 16.77263 0.009053 0.018470 0.004858
15.75111 16.50975 0.64969 0.005680 -0.020967 0.013918
14.28096 2.04077 12.51290 -0.009925 0.005215 0.005955
13.45484 3.09422 13.68878 0.004489 -0.016984 0.024080
12.50270 1.91417 12.76134 0.018823 0.016075 0.003668
0.94222 7.53969 4.62463 -0.008841 -0.015913 -0.000462
1.39689 6.08053 3.71235 -0.008498 0.010557 -0.010641
16.94642 6.82587 3.46553 0.013205 0.006135 -0.020569
14.57860 9.90693 4.10739 0.021607 -0.012189 0.009425
15.36802 8.36227 4.51055 -0.006232 0.029955 0.004793
14.61865 9.33593 5.78848 0.006527 -0.000397 -0.002036
11.36012 14.37723 10.19982 -0.008354 -0.024226 0.005322
10.39464 12.91365 10.04215 0.024382 0.020842 0.010709
10.44489 13.75797 11.58447 0.006093 0.002271 0.002794
15.70169 13.91894 2.25227 -0.004227 -0.013297 -0.012536
16.04965 12.30977 2.92016 -0.009873 0.006927 -0.004927
14.59834 12.55014 1.93756 0.011497 -0.000613 -0.025461
13.41848 14.41558 12.65265 -0.007148 0.004988 0.012289
13.03173 16.12854 12.90668 -0.004342 -0.002971 0.027293
11.79927 15.02956 12.28747 0.019475 0.007590 0.007653
3.47229 11.64972 6.26947 0.028200 0.011618 0.003631
5.24676 11.59685 6.08399 -0.019719 0.011652 0.004790
4.50599 11.45562 7.69887 -0.001154 0.007863 -0.010452
9.17974 8.06407 9.37531 -0.025126 0.001925 0.001291
8.09673 9.19782 8.53787 -0.002551 -0.019025 0.002508
7.49629 8.22726 9.90367 0.009914 0.009814 0.017053
13.35784 16.44491 4.02473 0.010433 0.009431 0.010348
14.23844 17.02640 2.60122 -0.013765 -0.001272 0.001343
12.98405 0.90759 3.36646 0.007760 -0.027095 -0.001098
13.68538 3.95140 6.17474 -0.006881 0.001617 0.010545
13.68686 4.75879 4.60780 0.001174 -0.027936 0.009966
12.90061 3.16799 4.77715 0.030529 0.017655 0.008052
15.82204 6.68627 6.98827 0.022077 0.074406 0.103281
11.01226 6.33006 8.11399 0.018290 0.015199 0.002850
0.67641 9.22874 8.90782 -0.016392 -0.021984 0.001821
16.12478 11.86408 11.04948 -0.049698 0.102933 -0.309543
10.12426 9.17224 13.34214 0.002102 -0.013816 -0.002953
9.13518 6.43800 16.33269 0.087098 -0.152201 -0.241710
15.03513 6.92160 0.63414 -0.022792 0.016745 0.016408
10.67271 7.71354 15.36053 0.017972 -0.019760 0.000458
12.04841 7.08768 14.39689 -0.010029 -0.003715 -0.000264
10.89238 5.94865 15.12709 0.006121 0.028091 -0.008273
-----------------------------------------------------------------------------------
total drift: 0.025621 -0.031515 0.058552
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2280.1084647639 eV
energy without entropy= -2280.1325159771 energy(sigma->0) = -2280.11648183
d Force = 0.7435670E-02[-0.761E-02, 0.225E-01] d Energy = 0.7396935E-02 0.387E-04
d Force = 0.3550889E+02[ 0.355E+02, 0.356E+02] d Ewald = 0.3550896E+02-0.749E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.007397 1 .order -0.007436 -0.022481 0.007610
(g-gl).g = 0.255E-01 g.g = 0.256E-01 gl.gl = 0.111E+00
g(Force) = 0.256E-01 g(Stress)= 0.000E+00 ortho = 0.124E-03
gamma = 0.22990
trial = 0.87641
opt step = 0.65477 (harmonic = 0.65477) maximal distance =0.00309475
next E = -2280.109466 (d E = -0.00840)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 5 -------------------------------------------
--------------------------------------- Iteration 5( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.6757184E-03 (-0.1789270E-01)
number of electron 1204.0000439 magnetization
augmentation part 54.0715592 magnetization
free energy = -0.228010914470E+04 energy without entropy= -0.228013313760E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3542939E-03 (-0.4757582E-03)
number of electron 1204.0000439 magnetization
augmentation part 54.0703017 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9185
0.9185
free energy = -0.228010949900E+04 energy without entropy= -0.228013348520E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.6059160E-04 (-0.1697050E-04)
number of electron 1204.0000439 magnetization
augmentation part 54.0705286 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3028
1.1151 1.4906
free energy = -0.228010943841E+04 energy without entropy= -0.228013342585E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.1120106E-04 (-0.1072145E-04)
number of electron 1204.0000439 magnetization
augmentation part 54.0708873 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2459
1.7927 0.9725 0.9725
free energy = -0.228010942721E+04 energy without entropy= -0.228013340857E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) : 0.2023007E-06 (-0.1461448E-05)
number of electron 1204.0000439 magnetization
augmentation part 54.0708873 magnetization
free energy = -0.228010942700E+04 energy without entropy= -0.228013340575E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -89.4627 2 -89.9312 3 -90.2721 4 -88.6369 5 -89.6017
6 -88.8626 7 -89.9802 8 -89.2184 9 -89.2093 10 -88.8022
11 -89.0192 12 -88.8282 13 -89.3683 14 -88.6873 15 -88.5414
16 -89.8221 17 -89.8801 18 -90.1033 19 -90.9684 20 -89.5575
21 -88.6053 22 -89.4352 23 -88.9607 24 -88.1561 25 -90.0839
26 -89.0096 27 -89.2587 28 -90.0181 29 -89.0624 30 -89.1291
31 -87.6326 32 -89.0977 33 -89.2876 34 -89.1361 35 -89.9617
36 -88.8080 37 -88.5137 38 -89.2538 39 -87.9191 40 -90.6249
41 -91.3361 42 -90.9218 43 -90.0776 44 -88.9540 45 -89.8189
46 -89.1549 47 -90.0661 48 -88.5052 49 -90.4552 50 -89.1049
51 -88.8407 52 -89.2777 53 -88.5154 54 -89.3369 55 -89.4228
56 -89.2376 57 -89.1891 58 -88.9300 59 -89.0021 60 -89.3595
61 -89.4323 62 -89.4294 63 -89.6737 64 -89.7265 65 -88.0335
66 -90.3745 67 -90.1625 68 -89.2516 69 -89.7700 70 -54.0080
71 -54.2307 72 -52.8211 73 -53.3905 74 -52.8255 75 -53.2849
76 -53.0546 77 -53.0453 78 -54.7285 79 -52.6878 80 -52.9397
81 -53.3309 82 -53.1963 83 -52.8625 84 -52.8085 85 -53.0535
86 -53.1690 87 -52.2175 88 -52.4442 89 -53.6332 90 -53.0640
91 -52.7656 92 -53.3540 93 -51.8505 94 -53.3352 95 -54.1619
96 -52.8320 97 -53.3833 98 -53.0758 99 -53.3440 100 -53.2371
101 -54.3595 102 -53.1091 103 -53.0523 104 -53.1022 105 -53.3223
106 -53.3092 107 -52.5428 108 -52.8507 109 -52.6930 110 -52.4952
111 -53.0994 112 -52.3859 113 -51.5447 114 -54.4848 115 -52.8017
116 -53.7051 117 -53.1514 118 -52.6218 119 -53.3243 120 -52.8446
121 -52.7625 122 -53.1188 123 -52.6151 124 -53.0961 125 -52.6022
126 -53.5665 127 -53.3584 128 -54.0358 129 -75.2801 130 -75.0104
131 -75.2768 132 -75.4056 133 -75.0464 134 -75.3584 135 -74.8895
136 -75.2175 137 -75.6821 138 -76.4924 139 -75.1614 140 -74.9147
141 -75.5362 142 -75.5277 143 -74.5907 144 -75.6573 145 -75.9484
146 -75.6261 147 -75.9560 148 -77.2583 149 -76.0802 150 -75.5227
151 -75.5024 152 -75.2958 153 -75.1038 154 -75.1882 155 -75.5265
156 -75.5138 157 -75.2648 158 -75.6066 159 -75.5505 160 -75.4103
161 -74.3584 162 -75.1412 163 -71.5036 164 -74.4029 165 -74.9520
166 -74.9626 167 -75.2993 168 -74.8286 169 -75.3761 170 -74.9949
171 -75.2206 172 -74.8691 173 -75.2293 174 -74.8993 175 -75.1243
176 -75.1073 177 -74.6266 178 -73.5215 179 -76.0459 180 -75.9877
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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
19.119 26.679 0.002 0.011 -0.014 0.005 0.021 -0.026
26.679 37.233 0.003 0.016 -0.019 0.007 0.030 -0.037
0.002 0.003 4.273 0.001 0.002 7.968 0.001 0.003
0.011 0.016 0.001 4.273 0.000 0.001 7.968 0.001
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0.005 0.007 7.968 0.001 0.003 14.868 0.002 0.006
0.021 0.030 0.001 7.968 0.001 0.002 14.869 0.001
-0.026 -0.037 0.003 0.001 7.974 0.006 0.001 14.881
total augmentation occupancy for first ion, spin component: 1
7.507 -3.340 0.121 -0.978 -1.048 -0.049 0.384 0.451
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0.451 -0.329 0.061 -0.298 -1.331 -0.012 0.123 0.420
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1014.70409 1014.70409 1014.70409
Ewald -5197.27155 -8287.25287 -5108.53752 654.96854 -1724.75441 948.34515
Hartree 12988.96212 10478.85876 12432.05049 420.83335 -1725.59341 458.46266
E(xc) -4968.78314 -4970.44367 -4967.69445 1.45720 0.60555 1.36597
Local -22748.54841-17193.80954-22208.85442 -1041.78475 3503.06492 -1332.10673
n-local -574.26676 -577.66335 -544.00794 -12.30720 -3.99552 6.87049
augment 254.33867 256.35180 246.49816 0.63680 -2.25877 -5.03802
Kinetic 19038.67519 19122.29049 18923.86255 -20.33315 -37.28277 -104.52359
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -192.1897803 -156.9642913 -211.9790508 3.4707805 9.7855807 -26.6240744
in kB -61.3515330 -50.1067220 -67.6687371 1.1079554 3.1237893 -8.4990356
external PRESSURE = -59.7089974 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5018.98
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.000000000 0.058309038 0.000000000 0.000000000
0.000000000 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
0.000000000 0.000000000 17.064250000 0.000000000 0.000000000 0.058602048
length of vectors
17.150000000 17.150000000 17.064250000 0.058309038 0.058309038 0.058602048
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.168E+02 0.146E+02 0.265E+02 0.156E-12 -.109E-11 -.231E-12 0.168E+02 -.147E+02 -.265E+02 0.322E-02 -.612E-02 -.141E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68272 1.48287 16.98335 0.013659 -0.014136 -0.015531
4.51077 1.47376 6.55857 -0.002772 0.010896 -0.017951
16.87548 4.72543 0.67961 -0.002815 0.001492 0.056580
5.33386 4.12216 5.02900 0.022057 -0.010702 -0.039966
1.70203 1.81393 8.96103 -0.006626 -0.003128 -0.004470
4.81949 1.79457 13.38744 0.018483 -0.007340 0.009496
1.63849 4.66737 10.56246 0.002504 0.010440 -0.024794
4.62616 4.61516 11.93149 0.021595 0.016702 0.002936
0.30513 7.88668 16.91870 -0.008875 0.005976 -0.013589
4.34568 7.13091 6.11995 -0.003851 0.004265 -0.002998
1.16663 10.23123 2.21558 -0.020915 0.017932 0.026702
4.20753 9.49051 3.73929 -0.004917 0.001371 0.011010
1.47945 6.44903 7.89723 -0.013581 -0.034885 0.006701
4.95418 6.83701 14.35658 -0.012079 0.014524 -0.006810
5.07804 9.97633 13.78809 -0.002360 0.007858 0.014874
1.38447 13.25100 0.04989 0.016207 0.002174 0.003349
4.49266 13.77301 7.02082 -0.010816 0.017460 -0.013985
1.68670 15.88532 2.18479 -0.017815 -0.027140 -0.008048
4.13434 15.98184 4.62700 -0.022012 0.002714 0.012110
1.47659 14.59056 7.93708 -0.004655 0.029494 0.028283
4.43251 13.02242 14.71405 0.023099 -0.010793 0.003702
1.61274 16.18473 10.67339 -0.014988 -0.003905 -0.017017
4.64692 15.86225 12.31415 0.002025 -0.024748 0.001964
6.90593 2.10491 15.62375 -0.030262 -0.022275 -0.024419
9.98535 1.59609 6.50852 -0.013879 0.012960 0.012223
7.06226 5.23220 2.92884 -0.012290 0.011683 -0.034103
9.74931 4.06012 4.25465 0.012806 -0.026504 -0.004182
7.27099 1.45523 8.38995 -0.018279 -0.004482 -0.007341
9.87653 2.04014 14.55151 0.005148 0.022966 -0.022333
7.51993 4.33731 9.94633 0.021766 0.005249 -0.014052
9.80547 4.37639 12.37764 0.018766 -0.021731 -0.028180
7.22644 7.00131 0.32464 0.073671 0.003400 -0.024249
9.98839 7.34592 5.62868 0.010732 0.013969 0.007788
6.99030 9.88708 2.00656 -0.004557 0.036754 0.009768
9.74364 10.17162 3.87144 0.003280 0.016098 -0.000439
7.64908 6.85612 7.86089 0.015943 0.005971 -0.002299
7.63882 11.17268 11.26369 0.011602 -0.002565 -0.005322
10.26912 11.36951 12.80266 0.014550 -0.019934 0.007393
7.18958 12.18671 16.52744 -0.012659 0.001223 0.027257
10.24678 13.24260 6.55431 -0.007963 -0.011380 -0.007881
7.11766 15.96830 3.31633 -0.084481 0.008326 -0.031427
9.98906 15.98209 4.67657 0.033997 -0.002882 -0.013306
7.47248 13.63979 8.57499 0.000149 -0.004164 -0.007177
10.23085 13.78726 14.70276 0.004379 -0.011058 0.002852
7.35832 16.13819 10.55195 0.006685 -0.009128 -0.006533
9.58764 16.50562 12.95418 0.001545 0.004086 0.007958
12.33970 1.15344 16.63516 -0.021251 0.004209 -0.004055
15.96934 1.31196 7.49341 0.012049 0.003484 -0.015506
14.07270 3.25649 1.47932 0.001772 0.001060 -0.009171
15.38600 2.99085 4.63143 -0.015176 -0.010858 -0.019560
12.91606 1.79750 8.91800 -0.006333 0.013398 0.003420
15.45556 0.15230 15.50281 0.020125 -0.000144 -0.025517
13.02699 3.87078 11.37948 -0.009029 -0.035095 -0.024480
15.90015 5.01718 12.20819 -0.015885 -0.019624 0.003030
13.26602 8.02081 16.88274 0.015118 -0.013003 0.019202
16.99706 5.51725 5.55011 -0.018245 0.023519 0.036887
12.13747 10.55641 1.53033 0.007087 0.008706 0.014030
16.79570 10.30079 5.14027 0.022978 0.008286 -0.003426
15.29720 8.16977 14.31930 -0.013189 0.005492 -0.006587
12.35968 12.14045 11.04451 0.018883 -0.018316 -0.033447
14.92935 11.26504 12.87342 0.092081 0.048081 -0.022478
12.63271 13.57134 16.74581 -0.026410 0.017455 -0.009733
16.03762 13.07310 6.76693 0.018694 0.011907 -0.001811
11.95510 16.25948 2.00740 0.003189 0.012635 -0.008792
14.35878 13.41634 4.28940 0.012730 -0.011820 -0.013918
13.17769 13.25535 8.44618 0.003077 -0.020961 0.001491
15.66642 13.28179 15.19964 0.005202 -0.001473 0.017566
13.63963 15.77358 10.62778 -0.018151 -0.012391 0.001867
16.18806 15.95002 12.67493 -0.026384 0.016991 -0.015945
1.37107 0.56960 1.54722 -0.008789 0.026414 0.029493
0.90784 3.41744 0.01608 0.032875 0.021955 -0.043264
4.03825 5.43061 5.35159 -0.051046 -0.008130 -0.024063
3.22659 2.14605 7.83334 0.006632 0.032186 0.009935
5.82259 5.02219 10.53113 -0.036788 0.015763 -0.028415
17.04969 9.11942 1.24845 -0.025555 -0.014281 0.013479
2.78235 9.21233 2.48226 0.017700 -0.014373 -0.050912
2.83038 7.56890 7.23223 0.011733 0.044377 0.006930
17.14271 8.39372 9.13798 -0.004002 0.007139 0.002770
3.99148 11.55649 13.48969 -0.017070 0.008740 -0.051316
6.44918 10.12208 12.38353 -0.005660 -0.021695 -0.024281
16.95424 8.50812 15.19862 0.026246 0.000456 -0.006205
1.45486 12.03008 1.54807 0.003248 0.022248 0.009935
4.82627 14.80578 13.93160 -0.008596 0.020522 0.027055
3.14695 15.33337 11.31464 0.014089 -0.041113 -0.015960
3.05146 12.98231 16.16656 0.023234 -0.001837 0.016646
10.49276 5.75975 4.69541 0.039775 0.015525 -0.044158
11.52728 4.95816 11.67370 -0.004136 0.063833 -0.008695
8.56453 2.92219 15.52321 0.026602 0.041241 0.027721
10.16087 11.45904 5.53948 -0.004339 -0.023018 0.016707
5.82467 7.27854 7.36257 -0.027252 -0.002445 0.040439
6.50999 6.75204 15.55865 0.013467 0.003362 -0.017373
6.90034 12.26238 9.81745 -0.025640 -0.010024 -0.007985
8.82544 12.88127 15.47750 -0.018893 -0.019521 -0.027173
15.85331 1.43939 5.58588 0.005697 -0.017025 -0.002746
15.29903 2.54451 2.72128 0.004491 -0.001799 -0.010201
14.67644 2.32095 8.38382 0.019775 0.028095 0.036762
11.65944 2.01771 7.38793 0.030952 0.000593 -0.029111
12.71437 0.12868 9.86372 -0.045708 0.002853 0.010655
15.40647 6.33576 13.60881 0.009364 -0.022246 0.020677
13.58320 0.36913 15.47206 -0.021421 0.003213 -0.041373
11.77167 6.99007 7.65813 0.002517 0.005345 0.005151
14.68816 9.39960 12.99392 0.002313 -0.037033 -0.045039
11.79654 11.93712 0.26132 -0.017938 -0.009427 -0.034977
15.59961 14.27135 5.42707 0.012103 0.016408 0.003638
12.65050 14.64867 1.27740 0.009343 -0.031478 0.013477
16.40707 14.38535 13.76322 0.020761 -0.021532 -0.002107
6.81323 4.16501 6.12132 0.007856 0.002309 0.023555
3.48048 2.11681 14.61789 -0.005875 0.000760 0.021574
3.44214 6.39540 15.34643 -0.018068 0.003351 0.019955
4.72517 9.80081 15.64887 0.007231 0.002059 0.011369
1.39119 15.81712 6.54768 0.006767 -0.007358 -0.020635
7.10062 6.82740 3.84047 -0.004346 0.017602 0.008634
7.65922 10.48057 15.78982 0.004520 -0.037512 -0.022176
7.42221 15.85056 1.53699 0.002954 0.005910 0.008744
15.57476 16.72335 8.03411 -0.006048 -0.031147 0.034096
13.08124 4.75020 1.84949 -0.022629 0.029662 0.003230
15.91488 16.00126 16.74764 -0.005451 -0.002472 0.035427
13.35598 2.60357 12.70807 0.004111 0.003880 0.026185
0.56391 6.59185 4.21641 -0.002673 0.006223 -0.021291
15.20082 9.39226 4.85557 -0.045845 -0.017709 0.000642
11.05733 13.47169 10.72701 -0.031632 0.020950 -0.023630
15.24296 13.01947 2.68927 -0.007636 -0.001546 -0.012299
12.85568 15.26683 12.24406 -0.004368 0.005788 0.005695
4.42569 11.95475 6.71928 0.003721 -0.049870 0.009678
8.14881 8.21062 9.01923 -0.007013 0.011360 0.023186
13.25920 17.02679 3.09826 0.017011 0.001321 0.023680
13.76159 3.77597 5.09535 -0.031316 0.017467 0.022196
11.41463 6.90357 15.28130 -0.002403 -0.011030 0.000688
4.67368 2.62529 5.38493 -0.014134 -0.012359 -0.014444
5.78758 4.27434 3.42453 -0.023272 -0.011908 -0.003369
0.36433 1.69994 8.00793 0.000377 0.003970 -0.014655
1.82759 0.52095 9.97977 0.011659 -0.005140 0.016138
4.78332 3.01615 12.29170 -0.005517 -0.024347 -0.031793
1.53289 3.14546 9.94366 -0.005104 0.003581 0.025254
4.98927 5.61633 13.19388 0.015905 -0.005192 0.007598
2.99442 4.80997 11.49701 -0.013474 -0.001287 0.028607
16.33108 1.39942 16.23729 -0.015522 0.008591 0.009386
16.82542 6.26843 0.09701 -0.004169 -0.012891 -0.006472
4.33094 8.27253 4.87978 -0.000916 -0.002141 -0.010963
5.63928 9.69496 2.96160 0.002903 0.009459 -0.002175
0.96661 5.35488 6.76373 -0.001780 -0.017461 -0.011888
1.87831 5.69311 9.29046 0.018258 0.002825 0.020219
4.79039 8.28828 13.52133 0.001116 -0.010477 -0.025460
0.09665 7.35349 8.15906 -0.000370 0.022102 -0.000042
4.29536 14.65688 5.58941 -0.006676 -0.020567 0.007327
1.66136 14.75240 0.94706 0.003190 0.017944 -0.001515
4.09277 0.13670 5.62050 -0.019225 -0.007782 -0.003963
5.62937 16.05960 3.82912 0.078006 0.006541 -0.033955
3.01754 15.90888 3.36704 0.001126 0.001473 -0.024943
3.09935 14.09575 7.91904 0.014968 -0.019842 0.025732
0.24964 13.47364 7.65880 -0.003662 -0.029053 0.009113
1.13044 15.18581 9.42896 -0.013791 -0.002919 0.015864
4.58590 0.32047 12.70600 -0.017883 0.025245 -0.003985
5.93909 15.72038 11.25689 -0.011679 -0.013840 -0.009178
17.02900 13.16056 16.26635 -0.014299 0.000786 0.004092
9.67348 2.88652 5.47417 -0.001361 0.013429 0.001731
8.39958 4.29395 3.32187 0.001531 -0.007384 -0.008356
8.64883 1.34683 7.45539 0.016087 -0.007517 -0.005934
5.94343 1.23588 7.38814 0.009942 -0.004882 0.003226
7.25335 0.30285 9.56208 -0.007329 0.000743 0.012855
10.18903 2.87015 13.16601 0.005045 -0.025313 0.003349
7.22461 2.90295 9.13496 -0.017427 0.010135 0.009199
9.18203 5.39297 13.40023 -0.009771 0.025741 0.049247
8.75183 4.11092 11.00609 0.012094 -0.009715 0.006012
6.28536 1.79303 14.12356 0.014350 0.001488 0.004181
6.87954 5.68270 1.33574 -0.009496 -0.019707 -0.007093
9.85185 8.69287 4.65541 -0.006498 -0.003152 -0.007359
7.04068 8.42664 1.16557 0.000429 -0.020465 -0.021552
10.92343 10.34095 2.68210 -0.006593 0.006756 0.003740
8.29185 10.10333 3.08066 -0.009463 0.011061 0.001453
8.66990 6.97921 6.54959 -0.015408 -0.003361 -0.008062
7.88155 5.44271 8.72115 0.001478 -0.013191 0.006893
10.13990 10.04654 13.76470 -0.002467 0.008013 0.015129
10.87402 12.62383 13.66116 0.005929 -0.008496 0.001416
11.34459 10.95276 11.60122 -0.017087 -0.013816 -0.000082
8.81975 11.87388 12.20020 -0.002955 0.006677 0.001630
8.85904 6.92841 0.05627 -0.108905 0.100438 0.159068
6.88012 11.20104 1.08025 -0.009745 0.004007 0.015222
10.28380 14.61298 5.54408 0.005570 0.006891 -0.005305
10.20328 0.20635 5.54807 0.014494 -0.012328 -0.002567
10.69914 16.02870 3.16775 -0.038517 -0.010757 0.017082
8.31830 15.92974 4.34646 0.016869 -0.003790 0.063174
8.84036 13.37132 7.54945 0.007118 -0.017613 -0.013438
6.02911 14.02467 7.70526 0.009073 0.006881 0.000024
9.79752 15.09466 13.77294 -0.009481 0.005022 -0.003892
7.83739 14.92435 9.53703 0.012272 0.011933 0.003276
9.35645 0.52863 14.08323 -0.005127 -0.015881 0.008889
8.42186 16.36990 11.78678 -0.009121 0.001311 0.008375
5.80877 12.65229 15.55654 -0.005161 -0.000530 -0.002021
11.64864 0.18961 0.75492 -0.021486 -0.007266 -0.006226
13.23720 2.28648 0.48764 -0.003519 0.004714 0.000252
16.61831 4.07987 4.84692 0.008587 -0.002148 -0.013094
12.64105 3.04318 9.98551 -0.015266 0.016324 -0.004685
0.21230 5.11304 11.33571 -0.004799 0.005040 0.009443
14.52862 4.73308 11.28619 0.020295 0.013543 -0.018663
11.18428 1.80586 15.65158 0.021705 0.007518 0.000704
14.28898 7.45052 0.97839 0.017501 -0.006799 0.021107
12.46584 9.25631 0.54153 -0.003453 -0.001102 -0.005657
16.44580 11.67507 5.99770 -0.003867 -0.003704 0.012160
0.42599 10.55472 3.69774 0.009694 0.009683 -0.004809
15.61260 6.13491 6.20296 0.006550 -0.062294 -0.062464
11.23369 7.79835 6.61416 0.009969 -0.004791 0.015892
15.29342 11.88522 14.37371 0.002157 -0.035802 0.007308
16.28666 11.55324 11.94999 -0.028663 -0.080669 0.217004
13.67246 12.04576 12.08659 -0.008748 0.009690 0.024409
14.13553 8.35803 15.52318 -0.012790 -0.007691 0.005477
12.21477 6.83052 16.47331 -0.014773 -0.006345 -0.002089
14.59413 12.93918 7.62402 -0.007937 -0.009080 0.005090
11.74790 13.33822 7.46218 -0.004319 -0.001009 -0.016993
12.97765 11.98574 9.49845 -0.008478 -0.000344 0.009669
13.53281 14.60606 9.37936 -0.004917 0.010328 -0.023689
15.89267 17.08740 13.88623 -0.010807 0.018082 0.005499
0.49120 16.24174 11.90287 0.012583 0.007722 0.020560
15.16613 16.00729 11.34272 0.031540 0.000802 -0.009704
14.21650 13.51731 16.07443 0.014536 0.011129 0.003262
11.57082 14.18923 15.62914 0.020882 0.018156 0.014952
16.92884 4.80604 2.15838 -0.007709 -0.002834 0.006581
1.64202 0.97153 15.98403 -0.005649 0.009550 -0.022069
3.93569 10.74459 4.46895 0.000561 0.013731 0.019140
0.21602 8.00816 10.14561 0.000793 0.005814 0.007033
1.76061 7.63761 16.96160 0.009753 -0.009777 0.001628
16.11060 8.77254 9.12189 0.016367 -0.003305 0.002095
6.99638 0.80744 16.37071 0.002905 -0.006191 0.017101
5.93577 2.96769 16.37336 0.002645 0.006107 0.018171
10.72648 3.42473 3.32009 0.004847 0.007420 -0.018157
8.36729 10.11169 10.53132 -0.002694 0.004317 -0.014579
7.05504 13.36545 0.41609 0.001035 0.019516 0.028324
10.80215 16.87003 12.21118 0.012562 -0.000739 -0.019905
15.38593 4.13075 0.46371 -0.002403 0.006532 -0.018165
16.12713 3.80339 13.04642 -0.005875 0.004087 0.013956
0.60865 9.54460 5.99023 0.003537 -0.006826 0.029689
13.35460 10.76364 2.35539 0.010801 0.003231 0.024490
12.16342 7.65979 8.43771 0.005302 -0.017167 0.024923
12.60481 6.37112 7.28104 -0.009905 0.006247 -0.003468
13.17269 14.29890 4.09918 -0.015317 0.007027 0.003112
0.55438 15.53722 3.08507 0.000699 0.004256 0.015774
13.81470 12.16448 4.88862 -0.008655 -0.004824 0.017121
0.91643 1.01897 2.45255 0.012339 -0.016638 0.008568
1.87625 3.64512 0.50290 -0.022339 -0.001496 0.004286
3.26807 4.96636 5.98997 0.007749 0.006046 0.006574
2.81177 3.00658 7.26835 0.007874 -0.014509 -0.009275
6.00818 6.10628 10.65115 0.000136 -0.004171 0.000934
16.24278 9.78547 0.89370 0.007193 -0.007881 -0.007575
2.42436 8.17307 2.60729 0.002928 0.010010 0.003091
2.24762 8.30091 6.63973 0.015708 -0.004379 -0.012372
2.91685 11.35452 13.65409 0.015534 -0.001798 -0.007991
5.81788 9.61143 11.61874 0.022990 0.016227 -0.006688
0.61144 8.18216 14.51752 -0.002469 0.003797 -0.029723
0.86062 12.59170 2.29303 0.011365 -0.030044 -0.007525
5.90196 14.88063 14.18613 -0.005545 0.002004 0.012690
2.72074 14.46108 11.84700 0.006315 0.015895 0.005239
3.11222 11.88380 16.32139 -0.002318 0.006444 -0.008077
10.76288 6.10344 3.67493 -0.008781 -0.017206 0.005427
11.32181 5.49458 10.72874 0.012456 -0.015232 0.001913
8.46632 3.90881 15.01952 0.004505 -0.020204 -0.000206
11.21103 11.11988 5.65054 -0.009517 0.004343 -0.000405
5.87593 8.38327 7.47536 -0.002870 -0.004200 -0.001123
6.82980 5.69768 15.41495 -0.008206 0.007234 -0.005242
6.43738 11.45926 9.20804 -0.001480 0.012797 -0.014700
9.40508 11.94538 15.58688 -0.004781 0.000298 0.006673
16.82419 1.09217 5.18702 0.003395 -0.000340 -0.022891
15.22243 1.45083 2.65594 -0.000655 -0.008264 -0.004763
14.58619 3.34848 7.99266 0.001467 -0.014766 -0.003339
12.35170 1.81796 6.54403 -0.028524 -0.002251 -0.008215
11.97094 16.72626 9.25438 0.012033 0.012380 -0.004683
15.92385 5.83311 14.45404 -0.012881 0.025173 -0.006031
13.37006 0.90562 14.53103 0.015628 -0.013589 0.000475
13.59713 9.21223 12.99680 -0.001628 0.000423 -0.002868
11.59253 11.35986 16.40365 0.004611 0.017070 -0.002065
15.16059 15.18496 5.84677 0.004028 0.010242 0.013027
12.41160 13.89075 2.04468 0.002986 0.016647 0.015878
16.70370 13.56265 13.08410 -0.005830 0.011699 -0.007690
2.37769 1.04224 1.50631 -0.002697 -0.006882 0.002497
1.06002 3.64917 16.00798 -0.006132 -0.015364 0.010713
3.53084 5.62528 4.39040 0.018109 -0.012559 0.007673
3.93640 2.61683 8.54477 -0.020960 -0.008378 0.011267
5.23382 4.94343 9.59590 0.026062 -0.000438 -0.013128
16.57240 8.53485 2.05630 0.015040 0.021623 0.014522
3.27785 9.21376 1.49065 -0.012234 -0.002078 -0.002268
3.21503 8.15607 8.08644 -0.010754 -0.011324 0.009023
4.08736 11.91756 12.45239 -0.005762 -0.006924 -0.021874
7.17509 9.32425 12.64225 -0.002381 0.004788 0.005438
17.04823 9.60833 15.27776 -0.000525 -0.000274 -0.002799
2.50030 12.22460 1.86661 -0.000781 -0.002947 0.009307
4.33999 15.47850 14.66928 -0.000396 -0.020482 0.010983
3.59130 14.89628 10.40066 -0.019491 0.022872 0.004404
3.69836 13.36802 16.98441 -0.027210 -0.013182 -0.006221
11.47166 5.51454 5.15267 -0.013079 0.004738 0.005737
11.79714 5.74833 12.39798 -0.004659 -0.006494 0.004650
8.90499 3.10340 16.55620 -0.001161 0.000360 0.014082
9.62239 10.85591 6.29691 0.015269 0.020727 0.006172
5.29489 6.97341 8.29056 0.018580 0.008556 0.000453
7.29758 7.30570 15.00936 -0.009696 -0.006785 -0.016783
6.03351 12.81880 10.22960 0.000309 -0.004635 0.009417
8.29120 12.70121 14.51610 0.019861 0.013459 0.023969
15.12606 0.65288 5.30910 -0.001858 -0.001272 -0.020738
16.31617 2.77759 2.36181 0.013981 -0.005017 -0.014157
15.12806 2.46786 9.38668 -0.026603 -0.007557 -0.007984
11.59752 3.12566 7.39784 0.003481 -0.009921 0.002422
12.11254 0.48411 10.72560 0.023779 -0.010715 -0.010424
14.35874 5.97572 13.70287 0.007493 0.008233 -0.001103
13.21919 16.48973 15.28028 0.003437 -0.000503 -0.009650
15.04065 9.01800 12.01847 -0.011197 0.019169 -0.021934
10.81441 12.37879 0.53022 0.012048 -0.003381 0.003847
16.47981 14.55683 4.83241 -0.006439 0.006062 -0.019478
13.72398 14.84580 1.45518 0.002560 -0.002483 0.006360
0.21808 14.69810 14.22003 -0.016580 -0.004445 0.004328
6.49266 4.19518 7.16787 0.013132 -0.001458 0.019962
7.38334 3.23905 5.98527 -0.003922 0.010886 0.001397
7.49706 5.00255 5.95465 -0.008201 -0.013079 0.004353
3.58208 3.13008 15.03274 -0.006557 -0.006091 0.014421
2.48985 2.02646 14.15021 0.006525 0.000940 -0.004158
3.53637 1.39826 15.44548 -0.005942 0.010283 0.016348
3.34705 7.04508 16.22268 -0.007483 -0.006504 0.018837
2.51547 6.44604 14.75544 0.017585 0.003441 -0.004342
3.56660 5.36221 15.70881 -0.002181 0.017751 0.005046
5.16591 8.90917 16.10701 0.003612 0.000607 0.027591
4.92336 10.66123 16.28788 0.001876 0.003057 0.028958
3.63046 9.63644 15.60757 -0.000707 -0.001580 0.009996
0.39147 16.21455 6.36276 0.008458 -0.000070 -0.009053
2.07309 16.65754 6.71600 -0.000157 -0.003085 -0.000673
1.70378 15.29245 5.63270 0.000545 0.013167 -0.034113
6.23459 7.42194 3.53337 0.016906 -0.011568 0.003404
7.08591 6.73610 4.92749 -0.000020 0.013642 0.025507
7.99103 7.40692 3.56095 -0.013425 -0.007861 0.004128
6.97249 9.68312 16.06665 0.021863 0.023456 -0.009803
7.77897 10.50517 14.70024 0.003841 -0.005160 -0.014762
8.64043 10.19187 16.19981 -0.013508 0.004172 -0.001698
7.24094 14.79179 1.20072 -0.001624 -0.010644 -0.024317
6.73131 16.49973 0.98171 -0.002472 0.001976 -0.026404
8.46337 16.11581 1.31375 0.002682 0.000709 -0.021255
16.18879 15.91379 7.64151 -0.007659 0.016997 -0.002959
15.68444 16.69183 9.12844 -0.000773 -0.001298 -0.002064
14.52405 16.49604 7.80044 0.016655 0.005357 -0.005204
12.24491 4.40816 2.48333 0.018351 0.004584 0.000014
13.63991 5.53540 2.37280 -0.009007 -0.008909 0.002559
12.65180 5.17783 0.93003 0.010616 -0.008938 -0.001968
16.97589 15.72935 16.71046 -0.003454 -0.002213 -0.000844
15.30558 15.09827 16.77264 0.001937 0.007414 0.003402
15.75114 16.50980 0.64916 0.004584 -0.019635 0.015653
14.28071 2.04096 12.51304 -0.001672 -0.000537 0.001401
13.45478 3.09422 13.68810 0.004001 -0.015293 0.026017
12.50292 1.91435 12.76134 0.008639 0.007477 0.002765
0.94214 7.53948 4.62431 -0.005063 -0.007506 0.005814
1.39665 6.08066 3.71271 -0.001779 0.005451 -0.014702
16.94656 6.82580 3.46607 0.008960 0.005589 -0.024085
14.57862 9.90680 4.10786 0.017465 -0.007869 -0.000179
15.36792 8.36252 4.51082 -0.002571 0.016712 -0.001752
14.61868 9.33591 5.78797 0.007179 0.000330 0.003690
11.35999 14.37702 10.20021 -0.003676 -0.014674 -0.003040
10.39469 12.91376 10.04262 0.018508 0.014190 0.000340
10.44495 13.75787 11.58404 0.006034 0.002478 0.006634
15.70157 13.91871 2.25260 -0.000415 -0.005145 -0.015869
16.04944 12.30995 2.92003 -0.002429 0.001180 -0.001133
14.59846 12.55027 1.93814 0.007942 -0.001988 -0.028554
13.41842 14.41574 12.65238 -0.004308 0.000576 0.014429
13.03176 16.12847 12.90624 -0.004224 -0.002428 0.027957
11.79959 15.02957 12.28744 0.006730 0.004894 0.006714
3.47246 11.64969 6.26981 0.018039 0.009508 -0.003688
5.24660 11.59685 6.08444 -0.012621 0.009377 -0.004166
4.50597 11.45566 7.69835 -0.000951 0.007699 -0.003025
9.17952 8.06414 9.37509 -0.013831 -0.000097 0.005105
8.09676 9.19770 8.53822 -0.002376 -0.012417 -0.004492
7.49638 8.22720 9.90305 0.008066 0.008432 0.021304
13.35776 16.44498 4.02421 0.008987 0.008652 0.013215
14.23826 17.02640 2.60159 -0.007031 -0.000664 -0.005897
12.98413 0.90735 3.36633 0.003974 -0.014455 0.001860
13.68542 3.95140 6.17421 -0.005285 0.000078 0.010249
13.68687 4.75863 4.60812 0.000608 -0.018097 0.001349
12.90079 3.16819 4.77739 0.018849 0.008929 0.000963
15.82217 6.68639 6.98851 0.012281 0.047758 0.064660
11.01238 6.33024 8.11364 0.011294 0.007761 0.008642
0.67627 9.22852 8.90809 -0.008885 -0.011456 -0.004311
16.12448 11.86434 11.04898 -0.028290 0.066042 -0.204862
10.12423 9.17224 13.34218 0.002221 -0.008924 -0.001974
9.13543 6.43759 16.33200 0.056093 -0.097792 -0.154100
15.03505 6.92166 0.63424 -0.016076 0.011594 0.010570
10.67296 7.71339 15.36046 0.007838 -0.011201 0.002088
12.04845 7.08769 14.39749 -0.010737 -0.003494 -0.008283
10.89267 5.94890 15.12726 -0.001660 0.014953 -0.009444
-----------------------------------------------------------------------------------
total drift: 0.021694 -0.034084 0.055399
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2280.1094270034 eV
energy without entropy= -2280.1334057456 energy(sigma->0) = -2280.11741992
d Force = 0.9518334E-03[-0.208E-04, 0.192E-02] d Energy = 0.9622395E-03-0.104E-04
d Force =-0.8968970E+01[-0.897E+01,-0.897E+01] d Ewald =-0.8968971E+01 0.112E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 6 -------------------------------------------
--------------------------------------- Iteration 6( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.3795554E-02 (-0.1544331E+00)
number of electron 1204.0000449 magnetization
augmentation part 54.0525126 magnetization
free energy = -0.228011322276E+04 energy without entropy= -0.228013717404E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2604641E-02 (-0.3593473E-02)
number of electron 1204.0000449 magnetization
augmentation part 54.0566044 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9099
0.9099
free energy = -0.228011582740E+04 energy without entropy= -0.228013985459E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.4293552E-03 (-0.1260946E-03)
number of electron 1204.0000448 magnetization
augmentation part 54.0566043 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2732
1.1697 1.3767
free energy = -0.228011539804E+04 energy without entropy= -0.228013942352E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.1277687E-03 (-0.6728049E-04)
number of electron 1204.0000449 magnetization
augmentation part 54.0545496 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2659
1.8940 0.9518 0.9518
free energy = -0.228011527028E+04 energy without entropy= -0.228013931050E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.6321643E-06 (-0.1276385E-04)
number of electron 1204.0000449 magnetization
augmentation part 54.0553030 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3130
2.2773 1.0616 1.0616 0.8514
free energy = -0.228011526964E+04 energy without entropy= -0.228013932495E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.9511132E-06 (-0.5320473E-05)
number of electron 1204.0000449 magnetization
augmentation part 54.0553030 magnetization
free energy = -0.228011526869E+04 energy without entropy= -0.228013933163E+04
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
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E-fermi : 0.8102 XC(G=0): -7.2187 alpha+bet : -6.6907
Fermi energy: 0.8101634151
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 1014.70409 1014.70409 1014.70409
Ewald -5208.43627 -8299.33382 -5110.22391 654.77780 -1721.96624 948.65863
Hartree 12980.44326 10471.50768 12424.80925 420.21339 -1722.79022 459.23756
E(xc) -4968.33157 -4969.98038 -4967.21034 1.45795 0.60915 1.36714
Local -22729.32352-17175.20463-22198.60060 -1040.89901 3497.31920 -1333.37189
n-local -574.39278 -578.00046 -543.63535 -12.27857 -4.00018 6.84622
augment 254.29186 256.31103 246.38960 0.63094 -2.25485 -5.03428
Kinetic 19037.51224 19121.20358 18919.33028 -20.34138 -37.33525 -104.43314
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -193.5326914 -158.7929033 -214.4369804 3.5611174 9.5816039 -26.7297504
in kB -61.7802220 -50.6904583 -68.4533665 1.1367931 3.0586751 -8.5327698
external PRESSURE = -60.3080156 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5018.98
direct lattice vectors reciprocal lattice vectors
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0.000000000 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
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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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-----------------------------------------------------------------------------------------------
-.173E+02 0.148E+02 0.255E+02 0.121E-11 0.200E-11 0.924E-12 0.173E+02 -.148E+02 -.254E+02 -.220E-03 0.657E-02 0.813E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68324 1.48274 16.98269 0.003754 -0.007944 -0.006345
4.51027 1.47429 6.55816 0.009401 0.007464 -0.007940
16.87511 4.72546 0.68098 0.013358 -0.004071 0.037827
5.33429 4.12208 5.02757 0.007633 -0.013186 -0.004936
1.70181 1.81372 8.96081 -0.000866 0.009580 0.006193
4.81949 1.79462 13.38681 0.019956 -0.009406 0.031643
1.63874 4.66739 10.56307 -0.008191 0.006891 -0.019418
4.62657 4.61573 11.93163 0.014261 -0.006790 -0.004794
0.30518 7.88638 16.91876 -0.005280 0.006658 -0.019936
4.34583 7.13049 6.11997 -0.015680 0.007541 -0.003205
1.16667 10.23169 2.21490 -0.023368 0.010278 0.037787
4.20687 9.49114 3.73966 0.009378 -0.006219 -0.002051
1.47957 6.44854 7.89715 -0.017419 -0.023020 0.003164
4.95419 6.83792 14.35668 -0.025175 0.004239 -0.001978
5.07791 9.97644 13.78807 -0.002262 0.011767 0.011510
1.38504 13.25106 0.04931 0.012225 0.002827 0.013920
4.49240 13.77311 7.02110 0.000224 -0.015302 -0.014381
1.68602 15.88500 2.18450 -0.021501 -0.021899 -0.006451
4.13336 15.98220 4.62685 0.003344 -0.015384 0.001919
1.47644 14.59078 7.93796 0.002093 0.020878 0.006340
4.43296 13.02230 14.71397 0.020443 -0.013157 -0.006933
1.61271 16.18476 10.67418 -0.008060 -0.002422 -0.020073
4.64667 15.86159 12.31440 0.003441 -0.011512 0.003445
6.90536 2.10441 15.62351 -0.002774 -0.009790 0.003991
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13.72426 14.84577 1.45551 -0.002051 -0.007612 0.005917
0.21770 14.69801 14.22067 -0.010167 -0.004320 0.000005
6.49312 4.19513 7.16976 0.010767 -0.001540 0.020638
7.38366 3.23884 5.98506 -0.014072 0.026563 0.010383
7.49729 5.00267 5.95450 -0.018421 -0.025234 0.013204
3.58190 3.13063 15.03391 -0.011242 -0.023127 0.007506
2.48963 2.02645 14.14935 0.021453 0.001493 0.011477
3.53615 1.39824 15.44721 -0.008622 0.011895 0.009708
3.34675 7.04511 16.22438 -0.013082 -0.004037 0.015790
2.51565 6.44620 14.75440 0.020620 0.005170 0.010369
3.56663 5.36219 15.70945 -0.005647 0.032872 -0.001087
5.16641 8.90875 16.10870 -0.005372 0.016916 0.017820
4.92362 10.66190 16.28980 -0.003203 -0.012715 0.015947
3.63030 9.63633 15.60787 0.010547 0.000687 0.016615
0.39120 16.21481 6.36225 0.029778 -0.008623 -0.008369
2.07350 16.65795 6.71627 -0.013786 -0.021690 -0.010517
1.70391 15.29285 5.63042 0.002101 0.011933 -0.030953
6.23458 7.42194 3.53294 0.021936 -0.012353 0.013702
7.08588 6.73673 4.92964 -0.000309 0.014646 0.013300
7.99117 7.40702 3.56059 -0.025079 -0.014183 0.015965
6.97274 9.68343 16.06678 0.019973 0.014842 -0.018451
7.77923 10.50493 14.69831 0.005150 -0.006923 -0.011151
8.64047 10.19190 16.20039 -0.019789 0.003772 -0.015753
7.24075 14.79086 1.19931 0.003052 0.014136 -0.014424
6.73080 16.50013 0.97988 0.015093 -0.012871 -0.010359
8.46414 16.11600 1.31263 -0.021288 -0.004814 -0.015564
16.18886 15.91400 7.64077 -0.009883 0.018170 0.008238
15.68449 16.69185 9.12942 0.000456 -0.008091 0.019561
14.52404 16.49616 7.79977 0.027466 0.005322 0.005817
12.24513 4.40808 2.48417 0.018508 0.009088 -0.010213
13.63997 5.53556 2.37361 -0.016118 -0.010535 -0.007363
12.65211 5.17759 0.92892 0.001798 0.000196 -0.001813
16.97634 15.72903 16.71025 -0.025721 0.004162 0.006252
15.30516 15.09788 16.77270 0.011402 0.022369 0.007988
15.75119 16.50916 0.65074 0.004371 -0.011914 0.027649
14.28121 2.04053 12.51275 -0.020036 0.012537 0.013533
13.45501 3.09382 13.69026 0.005576 -0.014228 0.024420
12.50267 1.91416 12.76142 0.026376 0.021283 0.007158
0.94217 7.53974 4.62517 -0.011355 -0.021339 -0.010997
1.39713 6.08050 3.71154 -0.014902 0.015515 -0.004311
16.94649 6.82610 3.46425 0.013443 0.008536 -0.017341
14.57903 9.90688 4.10681 0.008405 -0.007470 0.007086
15.36806 8.36240 4.51019 -0.011029 0.025184 0.007185
14.61881 9.33597 5.78919 -0.008066 -0.002608 0.005559
11.36019 14.37709 10.19928 -0.009132 -0.011471 0.002336
10.39506 12.91388 10.04161 0.007962 0.015653 0.004154
10.44498 13.75816 11.58517 0.003345 0.002832 -0.003292
15.70183 13.91909 2.25145 -0.009166 -0.023178 -0.007169
16.04984 12.30960 2.92027 -0.020800 0.015268 -0.011459
14.59841 12.54993 1.93611 0.015747 0.001347 -0.018647
13.41843 14.41540 12.65336 -0.013427 0.013406 0.006680
13.03158 16.12856 12.90796 -0.005097 -0.006133 0.020596
11.79907 15.02967 12.28769 0.024835 0.008508 0.007962
3.47257 11.65001 6.26897 0.023366 0.004281 0.007297
5.24662 11.59710 6.08335 -0.013314 0.004032 0.007586
4.50599 11.45578 7.69941 0.000832 -0.008371 0.003691
9.17964 8.06397 9.37569 -0.029417 0.004987 0.000428
8.09663 9.19762 8.53733 -0.003606 -0.018714 0.010297
7.49639 8.22755 9.90498 0.006098 0.011998 0.016436
13.35817 16.44507 4.02570 0.013664 0.004085 0.014387
14.23847 17.02639 2.60062 -0.014989 -0.002169 0.009577
12.98405 0.90750 3.36667 0.010460 -0.028673 -0.000453
13.68519 3.95141 6.17565 -0.011475 0.006420 0.021953
13.68686 4.75851 4.60745 -0.001372 -0.020795 0.014593
12.90090 3.16799 4.77689 0.023035 0.017515 0.013209
15.82221 6.68739 6.98969 -0.003443 0.001185 -0.000477
11.01242 6.33004 8.11463 0.021856 0.019872 -0.002774
0.67636 9.22870 8.90738 -0.017587 -0.024086 0.008075
16.12440 11.86551 11.04469 0.023861 -0.043517 0.112668
10.12436 9.17199 13.34205 0.002409 0.005269 0.009450
9.13636 6.43591 16.32947 -0.022500 0.046512 0.079020
15.03479 6.92183 0.63429 0.001549 0.000450 0.011561
10.67262 7.71342 15.36068 0.024898 -0.023723 -0.002458
12.04807 7.08759 14.39595 -0.009707 -0.004666 0.011374
10.89200 5.94875 15.12663 0.007506 0.024699 -0.008980
-----------------------------------------------------------------------------------
total drift: 0.036100 -0.026832 0.060395
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2280.1152686930 eV
energy without entropy= -2280.1393316287 energy(sigma->0) = -2280.12328967
d Force = 0.5830079E-02[-0.850E-03, 0.125E-01] d Energy = 0.5841690E-02-0.116E-04
d Force = 0.2493199E+02[ 0.249E+02, 0.249E+02] d Ewald = 0.2493197E+02 0.189E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.005842 1 .order -0.005830 -0.012510 0.000850
(g-gl).g = 0.229E-01 g.g = 0.229E-01 gl.gl = 0.256E-01
g(Force) = 0.229E-01 g(Stress)= 0.000E+00 ortho = 0.940E-04
gamma = 0.89206
trial = 0.54541
opt step = 0.51072 (harmonic = 0.51072) maximal distance =0.00275389
next E = -2280.115284 (d E = -0.00586)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 7 -------------------------------------------
--------------------------------------- Iteration 7( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.7761177E-05 (-0.6075919E-03)
number of electron 1204.0000448 magnetization
augmentation part 54.0566658 magnetization
free energy = -0.228011527741E+04 energy without entropy= -0.228013934931E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1014677E-04 (-0.1394012E-04)
number of electron 1204.0000448 magnetization
augmentation part 54.0563870 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8324
0.8324
free energy = -0.228011528755E+04 energy without entropy= -0.228013935743E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 3) ---------------------------------------