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 15:39:42
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 1.48 137 1.68 71 1.96 70 2.00
2 0.263 0.086 0.384- 129 1.66 159 1.68 147 1.69 73 1.94
3 0.984 0.276 0.040- 217 1.48 229 1.62 138 1.66 71 1.89
4 0.311 0.240 0.295- 130 1.68 129 1.68 107 1.84 72 1.88
5 0.099 0.106 0.525- 131 1.65 132 1.66 134 1.67 73 1.93
6 0.281 0.105 0.785- 165 1.64 133 1.65 153 1.65 108 1.85
7 0.096 0.272 0.619- 136 1.65 134 1.66 142 1.66 194 1.69
8 0.270 0.269 0.699- 133 1.66 135 1.66 136 1.70 74 1.89
9 0.018 0.460 0.991- 221 1.48 138 1.76 81 1.90 75 1.91
10 0.253 0.416 0.359- 139 1.69 72 1.90 77 1.93 90 1.94
11 0.068 0.597 0.130- 200 1.69 76 1.93 75 1.95 82 1.95
12 0.245 0.553 0.219- 219 1.48 140 1.64 139 1.68 76 1.92
13 0.086 0.376 0.463- 142 1.64 141 1.66 144 1.68 77 1.88
14 0.289 0.399 0.841- 143 1.69 135 1.69 109 1.86 91 1.97
15 0.296 0.582 0.808- 143 1.74 110 1.91 79 1.95 80 1.97
16 0.081 0.773 0.003- 155 1.73 146 1.78 85 1.94 82 1.94
17 0.262 0.803 0.411- 150 1.69 145 1.70 184 1.70 124 1.86
18 0.098 0.926 0.128- 236 1.49 146 1.68 149 1.79 70 1.98
19 0.241 0.932 0.271- 147 1.65 145 1.65 149 1.69 148 1.70
20 0.086 0.851 0.465- 152 1.65 151 1.69 150 1.70 111 1.86
21 0.258 0.759 0.862- 189 1.66 79 1.97 83 2.00 85 2.01
22 0.094 0.944 0.625- 132 1.66 213 1.67 152 1.67 84 1.87
23 0.271 0.925 0.722- 153 1.67 154 1.68 84 1.88 83 1.95
24 0.403 0.123 0.915- 224 1.50 223 1.51 165 1.65 88 1.86
25 0.582 0.093 0.381- 158 1.66 156 1.69 180 1.71 97 1.94
26 0.412 0.305 0.172- 166 1.67 130 1.67 157 1.68 112 1.85
27 0.568 0.237 0.249- 225 1.50 157 1.66 156 1.70 86 1.92
28 0.424 0.085 0.492- 162 1.64 160 1.65 158 1.67 159 1.68
29 0.576 0.119 0.853- 161 1.65 187 1.67 196 1.73 88 1.86
30 0.439 0.253 0.583- 164 1.64 162 1.68 172 1.69 74 1.93
31 0.572 0.255 0.725- 163 1.58 161 1.75 164 1.75 87 1.95
32 0.421 0.408 0.019- 177 1.65 168 1.67 166 1.71 91 1.99
33 0.582 0.428 0.330- 171 1.65 202 1.65 167 1.68 86 1.92
34 0.408 0.577 0.118- 178 1.62 140 1.67 168 1.70 170 1.70
35 0.568 0.593 0.227- 170 1.66 167 1.69 169 1.69 89 2.16
36 0.446 0.400 0.461- 171 1.67 172 1.68 125 1.86 90 1.94
37 0.445 0.651 0.660- 226 1.49 176 1.66 80 1.95 92 1.96
38 0.599 0.663 0.750- 174 1.64 173 1.65 176 1.65 175 1.67
39 0.419 0.711 0.968- 227 1.53 189 1.75 113 1.93 178 1.93 93 2.07
40 0.597 0.772 0.384- 179 1.71 183 1.73 209 1.76 89 2.07
41 0.415 0.931 0.194- 148 1.58 182 1.58 114 1.81
42 0.583 0.932 0.274- 180 1.65 179 1.66 181 1.67 182 1.71
43 0.436 0.795 0.503- 186 1.65 184 1.73 183 1.73 92 1.95
44 0.597 0.804 0.862- 185 1.67 216 1.68 174 1.69 93 1.85
45 0.429 0.941 0.618- 154 1.64 188 1.65 160 1.66 186 1.66
46 0.559 0.962 0.759- 228 1.47 187 1.65 185 1.65 188 1.66
47 0.719 0.067 0.975- 196 1.65 190 1.68 191 1.72 100 1.88
48 0.931 0.077 0.439- 131 1.68 96 1.87 115 1.87 94 1.92
49 0.821 0.190 0.087- 191 1.62 116 1.84 95 1.89
50 0.897 0.174 0.271- 192 1.66 127 1.87 94 1.89 95 1.97
51 0.753 0.105 0.523- 193 1.67 96 1.92 98 1.94 97 2.00
52 0.901 0.009 0.908- 212 1.69 137 1.70 117 1.87 100 1.89
53 0.760 0.226 0.667- 193 1.67 195 1.74 118 1.87 87 1.88
54 0.927 0.293 0.715- 230 1.50 195 1.68 194 1.71 99 2.00
55 0.774 0.468 0.989- 207 1.65 198 1.65 197 1.65 206 1.65
56 0.991 0.322 0.325- 201 1.65 192 1.65 141 1.66 119 1.86
57 0.708 0.615 0.090- 232 1.49 198 1.67 169 1.69 103 1.91
58 0.979 0.601 0.301- 231 1.49 200 1.66 199 1.67 120 1.86
59 0.892 0.476 0.839- 206 1.69 81 1.91 102 1.92 99 1.98
60 0.721 0.708 0.647- 175 1.66 210 1.67 205 1.68 121 1.90
61 0.871 0.657 0.754- 204 1.66 203 1.67 205 1.68 102 1.90
62 0.737 0.791 0.981- 216 1.66 215 1.72 105 1.93 103 1.93
63 0.935 0.762 0.396- 199 1.65 151 1.68 208 1.69 104 1.86
64 0.697 0.948 0.118- 190 1.69 181 1.73 126 1.87 105 1.91
65 0.837 0.782 0.251- 235 1.49 237 1.50 122 1.87 104 1.89
66 0.768 0.773 0.495- 210 1.67 208 1.67 211 1.69 209 1.74
67 0.913 0.774 0.891- 203 1.67 215 1.71 155 1.74 106 1.97
68 0.795 0.920 0.623- 214 1.71 211 1.72 123 1.87 98 1.93
69 0.944 0.930 0.743- 213 1.67 214 1.68 212 1.70 106 1.93
70 0.080 0.033 0.091- 238 1.11 273 1.11 18 1.98 1 2.00
71 0.053 0.199 0.001- 274 1.11 239 1.11 3 1.89 1 1.96
72 0.235 0.317 0.314- 240 1.10 275 1.10 4 1.88 10 1.90
73 0.188 0.125 0.459- 276 1.11 241 1.11 5 1.93 2 1.94
74 0.339 0.293 0.617- 277 1.11 242 1.11 8 1.89 30 1.93
75 0.994 0.532 0.073- 278 1.11 243 1.11 9 1.91 11 1.95
76 0.162 0.537 0.145- 279 1.11 244 1.11 12 1.92 11 1.93
77 0.165 0.441 0.424- 280 1.11 245 1.11 13 1.88 10 1.93
78 1.000 0.489 0.535- 222 1.10 220 1.10 373 1.11 144 1.44
79 0.233 0.674 0.791- 281 1.10 246 1.11 15 1.95 21 1.97
80 0.376 0.590 0.726- 282 1.11 247 1.12 37 1.95 15 1.97
81 0.989 0.496 0.891- 248 1.11 283 1.11 9 1.90 59 1.91
82 0.085 0.702 0.091- 249 1.11 284 1.11 16 1.94 11 1.95
83 0.281 0.863 0.816- 250 1.11 285 1.11 23 1.95 21 2.00
84 0.184 0.894 0.663- 286 1.11 251 1.11 22 1.87 23 1.88
85 0.178 0.757 0.948- 287 1.11 252 1.12 16 1.94 21 2.01
86 0.612 0.336 0.275- 288 1.11 253 1.11 27 1.92 33 1.92
87 0.672 0.289 0.684- 254 1.11 289 1.11 53 1.88 31 1.95
88 0.499 0.170 0.910- 290 1.10 255 1.12 24 1.86 29 1.86
89 0.592 0.668 0.325- 291 1.11 256 1.11 40 2.07 35 2.16
90 0.340 0.424 0.432- 292 1.11 257 1.12 36 1.94 10 1.94
91 0.380 0.394 0.912- 293 1.11 258 1.12 14 1.97 32 1.99
92 0.402 0.715 0.575- 294 1.11 259 1.11 43 1.95 37 1.96
93 0.515 0.751 0.907- 260 1.11 295 1.11 44 1.85 39 2.07
94 0.924 0.084 0.328- 261 1.11 296 1.11 50 1.89 48 1.92
95 0.892 0.148 0.160- 262 1.10 297 1.10 49 1.89 50 1.97
96 0.856 0.135 0.491- 263 1.11 298 1.11 48 1.87 51 1.92
97 0.680 0.118 0.433- 264 1.11 299 1.12 25 1.94 51 2.00
98 0.741 0.007 0.578- 300 1.11 265 1.11 68 1.93 51 1.94
99 0.898 0.369 0.798- 266 1.11 301 1.11 59 1.98 54 2.00
100 0.792 0.022 0.907- 267 1.10 302 1.11 47 1.88 52 1.89
101 0.686 0.408 0.449- 233 1.10 234 1.11 372 1.11 202 1.43
102 0.857 0.548 0.762- 303 1.11 268 1.11 61 1.90 59 1.92
103 0.688 0.696 0.015- 269 1.11 304 1.11 57 1.91 62 1.93
104 0.910 0.832 0.318- 305 1.10 270 1.10 63 1.86 65 1.89
105 0.738 0.854 0.075- 306 1.11 271 1.11 64 1.91 62 1.93
106 0.957 0.839 0.807- 307 1.11 272 1.11 69 1.93 67 1.97
107 0.397 0.243 0.359- 308 1.10 310 1.10 309 1.10 4 1.84
108 0.203 0.123 0.857- 312 1.10 313 1.10 311 1.10 6 1.85
109 0.201 0.373 0.899- 314 1.10 315 1.10 316 1.11 14 1.86
110 0.276 0.571 0.917- 318 1.09 317 1.10 319 1.11 15 1.91
111 0.081 0.922 0.384- 320 1.09 321 1.10 322 1.10 20 1.86
112 0.414 0.398 0.225- 324 1.09 323 1.10 325 1.10 26 1.85
113 0.447 0.611 0.925- 326 1.09 327 1.10 328 1.10 39 1.93
114 0.433 0.924 0.090- 331 1.10 330 1.10 329 1.13 41 1.81
115 0.908 0.975 0.471- 332 1.09 334 1.10 333 1.10 48 1.87
116 0.763 0.277 0.108- 336 1.10 337 1.10 335 1.10 49 1.84
117 0.928 0.933 0.981- 339 1.09 338 1.10 340 1.10 52 1.87
118 0.779 0.152 0.745- 343 1.10 341 1.10 342 1.10 53 1.87
119 0.033 0.384 0.247- 346 1.10 345 1.10 344 1.10 56 1.86
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 1.90
122 0.889 0.759 0.158- 355 1.10 354 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 1.87
124 0.258 0.697 0.394- 359 1.10 360 1.10 361 1.10 17 1.86
125 0.475 0.479 0.528- 364 1.10 362 1.10 363 1.10 36 1.86
126 0.773 0.993 0.182- 366 1.10 365 1.10 367 1.10 64 1.87
127 0.802 0.220 0.299- 368 1.10 370 1.10 369 1.10 50 1.87
128 0.666 0.403 0.896- 380 1.10 379 1.10 378 1.10 207 1.44
129 0.273 0.153 0.316- 2 1.66 4 1.68
130 0.337 0.249 0.201- 26 1.67 4 1.68
131 0.021 0.099 0.469- 5 1.65 48 1.68
132 0.107 0.030 0.585- 5 1.66 22 1.66
133 0.279 0.176 0.721- 6 1.65 8 1.66
134 0.089 0.183 0.583- 7 1.66 5 1.67
135 0.291 0.327 0.773- 8 1.66 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 1.70
138 0.981 0.365 0.006- 3 1.66 9 1.76
139 0.253 0.482 0.286- 12 1.68 10 1.69
140 0.329 0.565 0.174- 12 1.64 34 1.67
141 0.056 0.312 0.396- 56 1.66 13 1.66
142 0.109 0.332 0.544- 13 1.64 7 1.66
143 0.279 0.483 0.793- 14 1.69 15 1.74
144 0.006 0.429 0.478- 78 1.44 13 1.68
145 0.250 0.855 0.328- 19 1.65 17 1.70
146 0.097 0.860 0.056- 18 1.68 16 1.78
147 0.239 0.008 0.329- 19 1.65 2 1.69
148 0.328 0.936 0.224- 41 1.58 19 1.70
149 0.176 0.928 0.197- 19 1.69 18 1.79
150 0.181 0.822 0.464- 17 1.69 20 1.70
151 0.014 0.786 0.449- 63 1.68 20 1.69
152 0.066 0.885 0.552- 20 1.65 22 1.67
153 0.267 0.019 0.745- 6 1.65 23 1.67
154 0.346 0.917 0.660- 45 1.64 23 1.68
155 0.993 0.767 0.953- 16 1.73 67 1.74
156 0.564 0.168 0.321- 25 1.69 27 1.70
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 1.68 28 1.68
160 0.423 0.018 0.560- 28 1.65 45 1.66
161 0.594 0.167 0.772- 29 1.65 31 1.75
162 0.421 0.169 0.535- 28 1.64 30 1.68
163 0.535 0.314 0.785- 31 1.58
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 1.67 32 1.71
167 0.574 0.507 0.273- 33 1.68 35 1.69
168 0.411 0.491 0.068- 32 1.67 34 1.70
169 0.637 0.603 0.157- 35 1.69 57 1.69
170 0.483 0.589 0.180- 35 1.66 34 1.70
171 0.506 0.407 0.384- 33 1.65 36 1.67
172 0.460 0.317 0.511- 36 1.68 30 1.69
173 0.591 0.586 0.806- 375 0.98 38 1.65
174 0.634 0.736 0.801- 38 1.64 44 1.69
175 0.661 0.639 0.680- 60 1.66 38 1.67
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 1.62 39 1.93
179 0.600 0.852 0.325- 42 1.66 40 1.71
180 0.595 0.012 0.325- 42 1.65 25 1.71
181 0.624 0.935 0.186- 42 1.67 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 1.65 44 1.67
186 0.457 0.870 0.559- 43 1.65 45 1.66
187 0.546 0.031 0.825- 46 1.65 29 1.67
188 0.491 0.954 0.691- 45 1.65 46 1.66
189 0.339 0.738 0.912- 21 1.66 39 1.75
190 0.679 0.011 0.044- 47 1.68 64 1.69
191 0.772 0.133 0.029- 49 1.62 47 1.72
192 0.969 0.238 0.284- 56 1.65 50 1.66
193 0.737 0.177 0.585- 53 1.67 51 1.67
194 0.012 0.298 0.664- 7 1.69 54 1.71
195 0.847 0.276 0.662- 54 1.68 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 1.65
198 0.727 0.540 0.032- 55 1.65 57 1.67
199 0.959 0.681 0.351- 63 1.65 58 1.67
200 0.025 0.615 0.217- 58 1.66 11 1.69
201 0.911 0.358 0.363- 371 0.99 56 1.65
202 0.655 0.455 0.388- 101 1.43 33 1.65
203 0.892 0.693 0.842- 61 1.67 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 1.65 59 1.69
207 0.712 0.398 0.965- 128 1.44 55 1.65
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 1.67 60 1.67
211 0.789 0.852 0.550- 66 1.69 68 1.72
212 0.927 0.996 0.814- 52 1.69 69 1.70
213 0.029 0.947 0.697- 22 1.67 69 1.67
214 0.884 0.933 0.665- 69 1.68 68 1.71
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 1.48
218 0.096 0.057 0.937- 1 1.48
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 1.51
224 0.346 0.173 0.959- 24 1.50
225 0.625 0.200 0.195- 27 1.50
226 0.488 0.590 0.617- 37 1.49
227 0.411 0.779 0.024- 39 1.53
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 1.50
231 0.035 0.557 0.351- 58 1.49
232 0.779 0.628 0.138- 57 1.49
233 0.709 0.447 0.494- 101 1.10
234 0.735 0.372 0.427- 101 1.11
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 1.50
238 0.053 0.059 0.144- 70 1.11
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 1.11
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 1.12
248 0.036 0.477 0.851- 81 1.11
249 0.050 0.734 0.134- 82 1.11
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 1.12
253 0.628 0.356 0.216- 86 1.11
254 0.660 0.320 0.629- 87 1.11
255 0.494 0.228 0.880- 88 1.12
256 0.654 0.648 0.331- 89 1.11
257 0.343 0.489 0.438- 90 1.12
258 0.398 0.332 0.903- 91 1.12
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 1.11
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 1.11
270 0.884 0.885 0.343- 104 1.10
271 0.724 0.810 0.120- 105 1.11
272 0.974 0.791 0.767- 106 1.11
273 0.139 0.061 0.088- 70 1.11
274 0.062 0.213 0.938- 71 1.11
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 1.11
278 0.966 0.498 0.120- 75 1.11
279 0.191 0.537 0.088- 76 1.11
280 0.187 0.476 0.474- 77 1.11
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 1.11
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 1.11
290 0.519 0.181 0.970- 88 1.10
291 0.561 0.633 0.369- 89 1.11
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 1.11
299 0.676 0.182 0.434- 97 1.12
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 1.11
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 1.10
309 0.430 0.189 0.351- 107 1.10
310 0.437 0.292 0.349- 107 1.10
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 1.10
314 0.195 0.411 0.950- 109 1.10
315 0.147 0.376 0.865- 109 1.10
316 0.208 0.313 0.921- 109 1.11
317 0.301 0.520 0.944- 110 1.10
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 1.10
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 1.10
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 1.10
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 1.10
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 1.10
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 1.10
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 0.99
372 0.642 0.369 0.475- 101 1.11
373 0.039 0.538 0.522- 78 1.11
374 0.940 0.692 0.648- 204 0.97
375 0.590 0.535 0.782- 173 0.98
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 = 1.0050000000
Lattice vectors:
A1 = ( -17.1500000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 17.1500000000)
A3 = ( 0.0000000000, 17.2357500000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple 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 : 5069.4219
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.000000000 0.058309038 0.000000000 0.000000000
0.000000000 17.235750000 0.000000000 0.000000000 0.058018943 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.150000000 17.235750000 17.150000000 0.058309038 0.058018943 0.058309038
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 0.058018943 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.058309038 0.000000000 0.000000000 1.000000000
Length of vectors
0.058309038 0.058018943 0.058309038
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= 4108
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, 8.10, 8.14 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 16.20, 16.29 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 28.11 27.97*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. = 13.34 90.03
Fermi-wavevector in a.u.,A,eV,Ry = 1.013828 1.915857 13.984704 1.027847
Thomas-Fermi vector in A = 2.147019
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 : 5069.42
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.000000000 0.058309038 0.000000000 0.000000000
0.000000000 17.235750000 0.000000000 0.000000000 0.058018943 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.150000000 17.235750000 17.150000000 0.058309038 0.058018943 0.058309038
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 1.48937080 17.06883814
4.51192336 1.48125707 6.59068446
16.87596838 4.74953687 0.68458444
5.33546275 4.14274437 5.05314546
1.70133591 1.82295185 9.00663600
4.82047655 1.80414799 13.45626216
1.63879054 4.69218819 10.61287911
4.62714306 4.63901039 11.99201608
0.30415131 7.92747015 17.00245649
4.34529104 7.16809851 6.15014161
1.16482783 10.28266093 2.23031102
4.20851413 9.53654875 3.75795533
1.47864796 6.47850908 7.93822016
4.95360034 6.86963426 14.42783041
5.07812958 10.02609765 13.85892992
1.38411476 13.31720930 0.05163333
4.49225951 13.84372286 7.05442063
1.68680420 15.96313564 2.19534234
4.13452166 16.06135029 4.65118427
1.47602624 14.66597724 7.97821790
4.43313403 13.08691762 14.78879315
1.61089213 16.26489019 10.72464514
4.64796419 15.94153908 12.37548733
6.90397483 2.11468037 15.69937051
9.98333210 1.60399768 6.54006486
7.06163461 5.25926556 2.94264999
9.74861892 4.07899398 4.27651079
7.27078040 1.46161142 8.43246446
9.87673542 2.05118869 14.62358668
7.52179295 4.35896599 9.99512290
9.80432143 4.39773281 12.43894251
7.22703332 7.03620951 0.32775468
9.98841125 7.38297591 5.65868846
6.99006131 9.93718066 2.01692438
9.74384659 10.22085318 3.88861793
7.65131575 6.89006949 7.90046272
7.63974482 11.22892101 11.32063765
10.27023891 11.42720073 12.86666453
7.18933179 12.24868174 16.60808864
10.24633850 13.31076296 6.58778662
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10.23207845 13.85611467 14.77503370
7.35957933 16.21944142 10.60505699
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12.33887517 1.15932567 16.71888038
15.96986442 1.31903471 7.53011738
14.07196276 3.27112042 1.48711817
15.38629915 3.00527415 4.65381011
12.91554546 1.80829819 8.96475004
15.45729346 0.15212170 15.57904439
13.02646120 3.88795310 11.43611718
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13.26687985 8.06168459 16.96552517
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14.36041942 13.48297689 4.30960429
13.17823304 13.32095412 8.49082025
15.66629742 13.34687393 15.27491298
13.63914307 15.85057120 10.68255767
16.18741149 16.03184200 12.73897713
1.37040934 0.57350993 1.55496134
0.90840875 3.43560687 0.01494502
4.03752366 5.45831383 5.37747339
3.22697007 2.15758273 7.87280337
5.82122090 5.04707314 10.58417549
17.04942331 9.16423035 1.25464032
2.78390702 9.25813468 2.49446441
2.83062345 7.60701291 7.26882067
17.14284005 8.43474602 9.18371507
3.99143252 11.61517072 13.55808170
6.44845265 10.17207411 12.44489081
16.95484483 8.54986015 15.27696618
1.45410871 12.09115336 1.55669915
4.82594312 14.88099201 14.00120238
3.14729477 15.40888167 11.37052546
3.05164905 13.04747309 16.24988928
10.49333863 5.78963682 4.71802057
11.52657880 4.98360853 11.73175745
8.56533186 2.93712399 15.60089898
10.16084558 11.51593347 5.56896395
5.82425611 7.31459549 7.40065358
6.51055966 6.78592126 15.63677970
6.90045582 12.32339958 9.86667660
8.82573883 12.94595125 15.55229880
15.85325523 1.44656427 5.61664935
15.29836955 2.55816207 2.73674418
14.67736411 2.33295787 8.42708194
11.66033130 2.02774669 7.42414273
12.71308183 0.12921642 9.91414026
15.40680351 6.36649790 13.67856183
13.58260157 0.37209089 15.54908317
11.77095652 7.02566813 7.69526177
14.68910328 9.44564016 13.05975433
11.79598249 11.99550012 0.26243290
15.59927333 14.34106232 5.45454001
12.65015642 14.72128434 1.28364491
16.40788143 14.45678263 13.83233662
6.81226572 4.18598886 6.15157603
3.48157211 2.12671540 14.69007260
3.44251264 6.42753521 15.42295418
4.72559932 9.85010530 15.72433799
1.39111899 15.89472437 6.58221339
7.10052961 6.86080559 3.85898856
7.65897871 10.53278716 15.86961153
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15.57482927 16.80680130 8.07537471
13.08059432 4.77420520 1.85837760
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4.42563004 12.01394565 6.75349764
8.14858377 8.25117253 9.06370469
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13.76164466 3.79499656 5.12117659
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1.53340517 3.16139195 9.99245110
4.98786501 5.64440977 13.25915789
2.99328966 4.83414683 11.55265795
16.33170113 1.40538840 16.31813068
16.82559009 6.29917747 0.09821153
4.33068164 8.31458733 4.90467671
5.63961612 9.74322866 2.97590967
0.96509944 5.38523046 6.79733150
1.87614346 5.72127691 9.33607961
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0.09754697 7.39050966 8.20298237
4.29545091 14.73038155 5.61915908
1.66099654 14.82732023 0.95387099
4.09345169 0.13666898 5.64792564
5.63095828 16.13951786 3.84797260
3.01836673 15.98872832 3.38653041
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1.13310239 15.26225525 9.47389598
4.58665997 0.32300968 12.77087458
5.93974335 15.79968937 11.31420863
17.02849654 13.22673834 16.34660722
9.67429202 2.90096856 5.50061468
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8.64890004 1.35429768 7.49285369
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10.18750989 2.88410838 13.23611378
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9.18237480 5.41867350 13.46491450
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6.28431000 1.80310523 14.19839102
6.88087206 5.71219729 1.34737809
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8.66980348 7.01460450 6.58448045
7.88044369 5.46951379 8.76615819
10.14033658 10.09839714 13.83041016
10.87172834 12.68692240 13.73026290
11.34377849 11.00994942 11.66225382
8.81996477 11.93143622 12.26111621
8.85701426 6.96321146 0.05698533
6.88121232 11.25427549 1.08593063
10.28318202 14.68673597 5.57129481
10.20258045 0.20641448 5.57515819
10.69896988 16.10914916 3.18724912
8.31752876 16.00957272 4.36467397
8.84029266 13.43868584 7.58777963
6.02914647 14.09390304 7.74452514
9.79797662 15.17062017 13.84203203
7.83589828 14.99947314 9.58581140
9.35753872 0.53073562 14.15169843
8.42231304 16.45148770 11.84504109
5.80796275 12.71584037 15.63454265
11.65146218 0.19049623 0.75940920
13.23801143 2.29816303 0.49043066
16.61801592 4.10153369 4.87245803
12.64311669 3.05817652 10.03848119
0.21285517 5.13816650 11.39245945
14.52946079 4.75664662 11.34536864
11.18441160 1.81380467 15.73107348
14.28741324 7.48850817 0.97791804
12.46692993 9.30220149 0.54487471
16.44601565 11.73290537 6.02715724
0.42570296 10.60541069 3.71605291
15.61523655 6.16543150 6.23309015
11.23285263 7.83509083 6.64821105
15.29278877 11.94498179 14.44114772
16.28458013 11.61055688 12.01262369
13.67175774 12.10523549 12.14529300
14.13605780 8.39885619 15.60299968
12.21469888 6.86627450 16.55211636
14.59353542 13.00496921 7.66220686
11.74869325 13.40464471 7.50076687
12.97616025 12.04810346 9.54933009
13.53270536 14.67892887 9.42807599
15.89216583 17.17120608 13.95920271
0.49159052 16.32223732 11.96050347
15.16726089 16.08716289 11.40263249
14.21704422 13.58424657 16.15436875
11.57108099 14.25791396 15.70861487
16.92911452 4.83003351 2.16383162
1.64094990 0.97639541 16.06718622
3.93554976 10.79717116 4.49000840
0.21543213 8.04866884 10.19231394
1.76053582 7.67629977 17.04682731
16.11116636 8.81611181 9.16797000
6.99611269 0.81295569 16.45137348
5.93615831 2.98154259 16.45396210
10.72528604 3.44199427 3.33889028
8.36706946 10.16277904 10.58582515
7.05510132 13.43018447 0.41554793
10.80061107 16.95439310 12.27449767
15.38605613 4.15113766 0.46699107
16.12706287 3.82341539 13.11015286
0.60754115 9.59316715 6.01809861
13.35319649 10.81718876 2.36513849
12.16237217 7.69774225 8.47652710
12.60424381 6.40362733 7.31889610
13.17310674 14.37017850 4.11968794
0.55536674 15.61499642 3.09840578
13.81540202 12.22630095 4.91192464
0.91718183 1.02376339 2.46138532
1.87565983 3.66298537 0.50385740
3.26927895 4.99180671 6.01775613
2.81189582 3.02124152 7.30670931
6.00807632 6.13646424 10.70426339
16.24308965 9.83413655 0.89917519
2.42447115 8.21437386 2.61995799
2.24792184 8.34165866 6.67517256
2.91731258 11.41168476 13.72257319
5.81819152 9.65975885 11.67973807
0.61089449 8.22350518 14.59309570
0.86152270 12.65476308 2.30262160
5.90178199 14.95478860 14.25656468
2.72111555 14.53381437 11.90494553
3.11239949 11.94362293 16.40355208
10.76263719 6.13348642 3.69749644
11.32191567 5.52129929 10.78647518
8.46623521 3.92763238 15.09663702
11.21073634 11.17535902 5.67869617
5.87590299 8.42488510 7.51282641
6.82990209 5.72652020 15.49285467
6.43794673 11.51691022 9.25631205
9.40499792 12.00557855 15.66478273
16.82332371 1.09787781 5.21459264
15.22253054 1.45871599 2.66934159
14.58623038 3.36440254 8.03394734
12.35142880 1.82784836 6.57981565
11.97169590 16.81029154 9.30280896
15.92307168 5.86228603 14.52415681
13.36983147 0.90920667 14.60730996
13.59769032 9.25830462 13.06207729
11.59286252 11.41740824 16.48943671
15.16098296 15.25985758 5.87470214
12.41197910 13.96080755 2.05228476
16.70339959 13.63103112 13.15194792
2.37737124 1.04752994 1.51399531
1.05994323 3.66735239 16.09289921
3.53147775 5.65338150 4.41618777
3.93612394 2.62947585 8.58516189
5.23419389 4.96859740 9.64805612
16.57277610 8.57801233 2.06349212
3.27696163 9.25973399 1.50202856
3.21449036 8.19616170 8.12382689
4.08716107 11.97617195 12.51990748
7.17471073 9.37114139 12.70515492
17.04826346 9.65591063 15.35431199
2.49977011 12.28578411 1.87513126
4.34114143 15.55556772 14.74065241
3.59072105 14.97093229 10.45630441
3.69813493 13.43450910 17.06722501
11.47087457 5.54217627 5.17711012
11.79691648 5.77572740 12.45754614
8.90402224 3.11864970 16.63479514
9.62276570 10.91021475 6.32610695
5.29556139 7.00887758 8.32883902
7.29748244 7.34208289 15.08644014
6.03425923 12.88268002 10.27977877
8.29196034 12.76460272 14.59210408
15.12640736 0.65638889 5.33674986
16.31530899 2.79158635 2.37460529
15.12767732 2.48009964 9.42982769
11.59742322 3.14103722 7.43500897
12.11326126 0.48603919 10.77653864
14.35895412 6.00551907 13.77173520
13.21925550 16.57288201 15.35779876
15.04000051 9.06331831 12.08297196
10.81495961 12.44053374 0.53212128
16.47876392 14.62913203 4.85895429
13.72381450 14.92000082 1.46219699
0.21766488 14.77149071 14.29026906
6.49311108 4.21612850 7.19902960
7.38272823 3.25593021 6.01577307
7.49642638 5.02684113 5.98503907
3.58209032 3.14443473 15.10669772
2.49067786 2.03671686 14.22294759
3.53641129 1.40665075 15.51951880
3.34737164 7.07901053 16.30061932
2.51640647 6.47806526 14.83169216
3.56646512 5.38976294 15.78674667
5.16510735 8.95450350 16.18610037
4.92282998 10.71301106 16.36718053
3.63056445 9.68471966 15.68600174
0.39207044 16.29531026 6.39522128
2.07243447 16.74016669 6.74922609
1.70314198 15.36958174 5.66495627
6.23541158 7.45850935 3.55206015
7.08599670 6.76949749 4.94683467
7.99020507 7.44346443 3.57969806
6.97300855 9.73202525 16.14671745
7.77838542 10.55785311 14.77955067
8.63960611 10.24297682 16.27995941
7.24124090 14.86702002 1.20824014
6.73232991 16.58143750 0.98893606
8.46233393 16.19612041 1.32136428
16.18824446 15.99379529 7.68118539
15.68409449 16.77523351 9.16979407
14.52462809 16.57849777 7.84057818
12.24580418 4.43067498 2.49384513
13.63925849 5.56219921 2.38315663
12.65239809 5.20307857 0.93825678
16.97516347 15.80835223 16.79478697
15.30632938 15.17450322 16.85699053
15.75153446 16.59172913 0.64851061
14.27987376 2.05175626 12.57653507
13.45436982 3.10884980 13.75235142
12.50355616 1.92439941 12.82546012
0.94186359 7.57629019 4.64608952
1.39552774 6.11177799 3.73300328
16.94781745 6.85949895 3.48644357
14.57933814 9.95533714 4.13124892
15.36758747 8.40525755 4.53459789
14.61971593 9.38252026 5.81326707
11.35937316 14.44771955 10.25332387
10.39531764 12.97913662 10.09552363
10.44602813 13.82584025 11.63906445
15.70109082 13.98729838 2.26533338
16.04876677 12.37206627 2.93416160
14.59950637 12.61393745 1.95098812
13.41811455 14.48849158 12.71475549
13.03175301 16.20830040 12.96875351
11.80048076 15.10463259 12.34910463
3.47326585 11.70788337 6.30283749
5.24548425 11.65505166 6.11727363
4.50574387 11.51395257 7.73308661
9.17869921 8.10476396 9.42126692
8.09694649 9.24303254 8.58277667
7.49761505 8.26807528 9.94895098
13.35728162 16.52838827 4.04069950
14.23740041 17.11157107 2.61640246
12.98443513 0.91116137 3.38267320
13.68575539 3.97074451 6.20041512
13.68692640 4.78157693 4.63272247
12.90139706 3.18475691 4.80234437
15.82218217 6.71863220 7.02226267
11.01290680 6.36271586 8.15277626
0.67575305 9.27391728 8.95389375
16.12387948 11.92329974 11.10666997
10.12408953 9.21859828 13.40962427
9.13530491 6.47009372 16.41437699
15.03462296 6.95663016 0.63794621
10.67386433 7.75150469 15.43743015
12.04787397 7.12290620 14.47364783
10.89371070 5.97936641 15.20405553
--------------------------------------------------------------------------------------------------------
use serial FFT for orbitals x direction half grid
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 46049
maximum and minimum number of plane-waves per node : 46049 46049
maximum number of plane-waves: 46049
maximum index in each direction:
IXMAX= 27 IYMAX= 28 IZMAX= 27
IXMIN= 0 IYMIN= -28 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 120 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 625642. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 291785. kBytes
fftplans : 42629. kBytes
grid : 109960. kBytes
one-center: 583. kBytes
wavefun : 150685. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 55 NGY = 57 NGZ = 55
(NGX =168 NGY =168 NGZ =168)
gives a total of 172425 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 982 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.103
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 : 1664
total energy-change (2. order) : 0.8454262E+04 (-0.5451598E+05)
number of electron 1204.0000000 magnetization
augmentation part 1204.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18479.03344192
-Hartree energ DENC = -32406.85813827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2972.06303086
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = -0.06495965
eigenvalues EBANDS = -1534.75390833
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8454.26234915 eV
energy without entropy = 8454.32730881 energy(sigma->0) = 8454.28400237
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1972
total energy-change (2. order) :-0.9950664E+04 (-0.9606824E+04)
number of electron 1204.0000000 magnetization
augmentation part 1204.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18479.03344192
-Hartree energ DENC = -32406.85813827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2972.06303086
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.02062063
eigenvalues EBANDS = -11485.50345698
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1496.40161922 eV
energy without entropy = -1496.42223985 energy(sigma->0) = -1496.40849276
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1043224E+04 (-0.1036688E+04)
number of electron 1204.0000000 magnetization
augmentation part 1204.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18479.03344192
-Hartree energ DENC = -32406.85813827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2972.06303086
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.01162641
eigenvalues EBANDS = -12528.71823226
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2539.62538871 eV
energy without entropy = -2539.63701512 energy(sigma->0) = -2539.62926418
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.2935200E+02 (-0.2923843E+02)
number of electron 1204.0000000 magnetization
augmentation part 1204.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18479.03344192
-Hartree energ DENC = -32406.85813827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2972.06303086
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.01164651
eigenvalues EBANDS = -12558.07025229
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2568.97738864 eV
energy without entropy = -2568.98903515 energy(sigma->0) = -2568.98127081
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.9138790E+00 (-0.9126221E+00)
number of electron 1204.0000319 magnetization
augmentation part 70.4349337 magnetization
Broyden mixing:
rms(total) = 0.10770E+02 rms(broyden)= 0.10765E+02
rms(prec ) = 0.11884E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18479.03344192
-Hartree energ DENC = -32406.85813827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2972.06303086
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.01164629
eigenvalues EBANDS = -12558.98413109
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2569.89126766 eV
energy without entropy = -2569.90291395 energy(sigma->0) = -2569.89514976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.2734295E+03 (-0.9728276E+02)
number of electron 1204.0000278 magnetization
augmentation part 55.0272561 magnetization
Broyden mixing:
rms(total) = 0.50647E+01 rms(broyden)= 0.50621E+01
rms(prec ) = 0.52734E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1084
1.1084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18479.03344192
-Hartree energ DENC = -34858.46098168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3133.81901442
PAW double counting = 73690.11705545 -72704.29140739
entropy T*S EENTRO = 0.02447780
eigenvalues EBANDS = -9960.94367278
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2296.46171767 eV
energy without entropy = -2296.48619547 energy(sigma->0) = -2296.46987694
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.1286007E+02 (-0.5379302E+01)
number of electron 1204.0000276 magnetization
augmentation part 53.7788854 magnetization
Broyden mixing:
rms(total) = 0.23485E+01 rms(broyden)= 0.23481E+01
rms(prec ) = 0.24813E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2521
1.2521 1.2521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18479.03344192
-Hartree energ DENC = -35325.73840347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3168.58460973
PAW double counting = 103980.01975119 -102994.02652034
entropy T*S EENTRO = 0.02367849
eigenvalues EBANDS = -9515.73856468
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2283.60165256 eV
energy without entropy = -2283.62533105 energy(sigma->0) = -2283.60954539
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.3935329E+01 (-0.9220958E+00)
number of electron 1204.0000278 magnetization
augmentation part 54.2517726 magnetization
Broyden mixing:
rms(total) = 0.94769E+00 rms(broyden)= 0.94759E+00
rms(prec ) = 0.10260E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4670
2.2496 1.0757 1.0757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18479.03344192
-Hartree energ DENC = -35582.74075777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3188.41531545
PAW double counting = 118893.81011590 -117907.88650139
entropy T*S EENTRO = 0.03637031
eigenvalues EBANDS = -9274.57466299
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.66632398 eV
energy without entropy = -2279.70269429 energy(sigma->0) = -2279.67844742
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.9198220E+00 (-0.2061508E+00)
number of electron 1204.0000276 magnetization
augmentation part 53.8981466 magnetization
Broyden mixing:
rms(total) = 0.20830E+00 rms(broyden)= 0.20819E+00
rms(prec ) = 0.25129E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4060
2.3074 1.3595 0.9786 0.9786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18479.03344192
-Hartree energ DENC = -35852.87756125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3207.48235726
PAW double counting = 128701.82606301 -127717.17137305
entropy T*S EENTRO = 0.03612341
eigenvalues EBANDS = -9021.31590790
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2278.74650199 eV
energy without entropy = -2278.78262540 energy(sigma->0) = -2278.75854313
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3189581E-01 (-0.3681573E-01)
number of electron 1204.0000276 magnetization
augmentation part 53.9423533 magnetization
Broyden mixing:
rms(total) = 0.14083E+00 rms(broyden)= 0.14080E+00
rms(prec ) = 0.17136E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3793
2.2434 1.6663 1.0162 1.0162 0.9543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18479.03344192
-Hartree energ DENC = -35886.88922422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3209.09161484
PAW double counting = 128852.60233749 -127867.67033136
entropy T*S EENTRO = 0.03552337
eigenvalues EBANDS = -8989.22211443
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2278.77839780 eV
energy without entropy = -2278.81392117 energy(sigma->0) = -2278.79023892
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1427726E-02 (-0.1323239E-01)
number of electron 1204.0000276 magnetization
augmentation part 53.9621117 magnetization
Broyden mixing:
rms(total) = 0.67423E-01 rms(broyden)= 0.67380E-01
rms(prec ) = 0.94146E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4151
2.2610 2.2610 1.0581 1.0581 0.9260 0.9260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18479.03344192
-Hartree energ DENC = -35914.50196830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3210.13824207
PAW double counting = 128358.80073768 -127373.71174123
entropy T*S EENTRO = 0.03712875
eigenvalues EBANDS = -8962.81602100
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2278.77982553 eV
energy without entropy = -2278.81695427 energy(sigma->0) = -2278.79220177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.8575976E-02 (-0.3134960E-02)
number of electron 1204.0000277 magnetization
augmentation part 53.9706359 magnetization
Broyden mixing:
rms(total) = 0.74109E-01 rms(broyden)= 0.74002E-01
rms(prec ) = 0.99890E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3034
2.3489 2.3489 1.0739 1.0739 0.9282 0.9282 0.4215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18479.03344192
-Hartree energ DENC = -35936.02584818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3211.04678830
PAW double counting = 128214.18546046 -127229.01899806
entropy T*S EENTRO = 0.03540948
eigenvalues EBANDS = -8942.26785806
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2278.77124955 eV
energy without entropy = -2278.80665903 energy(sigma->0) = -2278.78305271
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.3497737E-02 (-0.1109663E-01)
number of electron 1204.0000276 magnetization
augmentation part 53.9487562 magnetization
Broyden mixing:
rms(total) = 0.37294E-01 rms(broyden)= 0.37150E-01
rms(prec ) = 0.52397E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2906
2.4775 2.4775 1.1406 1.1406 1.0079 1.0079 0.7692 0.3039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18479.03344192
-Hartree energ DENC = -35941.53986680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3211.25680766
PAW double counting = 128185.93793026 -127200.75599450
entropy T*S EENTRO = 0.03551367
eigenvalues EBANDS = -8936.97593863
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2278.76775181 eV
energy without entropy = -2278.80326549 energy(sigma->0) = -2278.77958970
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.7444922E-02 (-0.7200874E-03)
number of electron 1204.0000276 magnetization
augmentation part 53.9456552 magnetization
Broyden mixing:
rms(total) = 0.23827E-01 rms(broyden)= 0.23817E-01
rms(prec ) = 0.35433E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3319
2.8409 2.4261 1.4667 1.0215 1.0215 1.0574 1.0574 0.7593 0.3362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18479.03344192
-Hartree energ DENC = -35950.67514817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3211.56270406
PAW double counting = 128153.33868341 -127168.10879092
entropy T*S EENTRO = 0.03577074
eigenvalues EBANDS = -8928.18732252
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2278.76030689 eV
energy without entropy = -2278.79607763 energy(sigma->0) = -2278.77223047
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.5383781E-02 (-0.6801391E-03)
number of electron 1204.0000276 magnetization
augmentation part 53.9415059 magnetization
Broyden mixing:
rms(total) = 0.18637E-01 rms(broyden)= 0.18629E-01
rms(prec ) = 0.26906E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3417
3.0294 2.4383 1.3939 1.2288 1.2288 1.0284 0.9240 0.9240 0.8917 0.3299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18479.03344192
-Hartree energ DENC = -35956.53084408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3211.70740874
PAW double counting = 128142.04235366 -127156.78609749
entropy T*S EENTRO = 0.03708011
eigenvalues EBANDS = -8922.49862057
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2278.75492311 eV
energy without entropy = -2278.79200322 energy(sigma->0) = -2278.76728315
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.2089045E-02 (-0.6900042E-03)
number of electron 1204.0000276 magnetization
augmentation part 53.9453943 magnetization
Broyden mixing:
rms(total) = 0.10868E-01 rms(broyden)= 0.10827E-01
rms(prec ) = 0.14024E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3621
3.2408 2.4459 1.8300 1.0712 1.0712 1.0011 1.0011 1.0271 1.0271 0.9376
0.3294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18479.03344192
-Hartree energ DENC = -35958.20642871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3211.70084663
PAW double counting = 128139.99087957 -127154.71954761
entropy T*S EENTRO = 0.03579373
eigenvalues EBANDS = -8920.82817419
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2278.75283407 eV
energy without entropy = -2278.78862779 energy(sigma->0) = -2278.76476531
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.4910369E-03 (-0.1886551E-03)
number of electron 1204.0000276 magnetization
augmentation part 53.9460815 magnetization
Broyden mixing:
rms(total) = 0.81524E-02 rms(broyden)= 0.81482E-02
rms(prec ) = 0.10201E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4290
3.8107 2.6396 2.3034 1.1648 1.1648 1.0645 1.0645 1.0488 0.9207 0.9207
0.7162 0.3296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18479.03344192
-Hartree energ DENC = -35959.34576055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3211.69319781
PAW double counting = 128159.93784229 -127174.66081195
entropy T*S EENTRO = 0.03576859
eigenvalues EBANDS = -8919.68637574
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2278.75234303 eV
energy without entropy = -2278.78811162 energy(sigma->0) = -2278.76426589
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.2273436E-03 (-0.4659444E-04)
number of electron 1204.0000276 magnetization
augmentation part 53.9436100 magnetization
Broyden mixing:
rms(total) = 0.35629E-02 rms(broyden)= 0.35587E-02
rms(prec ) = 0.45377E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4784
4.5576 2.6976 2.3640 1.2142 1.2142 1.0318 1.0318 1.1686 0.9777 0.9777
0.8275 0.8275 0.3295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18479.03344192
-Hartree energ DENC = -35960.07765772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3211.68866321
PAW double counting = 128177.55607329 -127192.27896192
entropy T*S EENTRO = 0.03593206
eigenvalues EBANDS = -8918.94996112
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2278.75211568 eV
energy without entropy = -2278.78804774 energy(sigma->0) = -2278.76409304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.3895236E-04 (-0.2862146E-04)
number of electron 1204.0000276 magnetization
augmentation part 53.9434422 magnetization
Broyden mixing:
rms(total) = 0.24681E-02 rms(broyden)= 0.24645E-02
rms(prec ) = 0.28884E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4717
4.6153 2.7298 2.3933 1.3955 1.3955 1.0158 1.0158 1.0804 1.0722 1.0722
0.8714 0.8714 0.7448 0.3295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18479.03344192
-Hartree energ DENC = -35960.22387548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3211.67593558
PAW double counting = 128180.63396510 -127195.35689701
entropy T*S EENTRO = 0.03601486
eigenvalues EBANDS = -8918.79101630
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2278.75207673 eV
energy without entropy = -2278.78809159 energy(sigma->0) = -2278.76408169
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.1282540E-04 (-0.6774393E-05)
number of electron 1204.0000276 magnetization
augmentation part 53.9434848 magnetization
Broyden mixing:
rms(total) = 0.16982E-02 rms(broyden)= 0.16977E-02
rms(prec ) = 0.19856E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4877
4.8408 2.8042 2.4194 1.5365 1.5365 0.9601 0.9601 1.2684 1.0049 1.0049
1.0295 1.0295 0.7959 0.7959 0.3295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18479.03344192
-Hartree energ DENC = -35960.25081688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3211.67163554
PAW double counting = 128181.35613167 -127196.08123782
entropy T*S EENTRO = 0.03598678
eigenvalues EBANDS = -8918.75755972
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2278.75206391 eV
energy without entropy = -2278.78805069 energy(sigma->0) = -2278.76405950
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) : 0.9792173E-05 (-0.1386204E-05)
number of electron 1204.0000276 magnetization
augmentation part 53.9434848 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18479.03344192
-Hartree energ DENC = -35960.19512687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3211.66319398
PAW double counting = 128182.12675261 -127196.85285071
entropy T*S EENTRO = 0.03597509
eigenvalues EBANDS = -8918.80379472
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2278.75205411 eV
energy without entropy = -2278.78802920 energy(sigma->0) = -2278.76404581
--------------------------------------------------------------------------------------------------------
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 -89.5358 2 -90.0215 3 -90.3396 4 -88.7209 5 -89.6896
6 -88.9538 7 -90.0780 8 -89.3335 9 -89.2960 10 -88.8870
11 -89.1065 12 -88.9001 13 -89.4634 14 -88.7837 15 -88.6163
16 -89.9004 17 -89.9517 18 -90.1826 19 -91.0512 20 -89.6452
21 -88.6636 22 -89.5386 23 -89.0459 24 -88.2552 25 -90.1814
26 -89.1029 27 -89.3436 28 -90.1275 29 -89.1992 30 -89.2641
31 -87.8778 32 -89.1995 33 -89.3810 34 -89.1819 35 -90.0332
36 -88.9102 37 -88.5855 38 -89.3054 39 -87.9109 40 -90.6992
41 -91.3714 42 -90.9952 43 -90.1582 44 -88.9850 45 -89.9219
46 -89.2459 47 -90.1724 48 -88.6025 49 -90.5439 50 -89.1963
51 -88.9523 52 -89.3623 53 -88.6507 54 -89.4189 55 -89.5143
56 -89.3194 57 -89.2667 58 -89.0171 59 -89.0888 60 -89.4260
61 -89.5069 62 -89.5026 63 -89.7588 64 -89.8261 65 -88.1026
66 -90.4658 67 -90.2423 68 -89.3473 69 -89.8742 70 -54.0750
71 -54.2897 72 -52.8884 73 -53.4627 74 -52.9338 75 -53.3592
76 -53.1194 77 -53.1198 78 -54.7874 79 -52.7418 80 -52.9952
81 -53.4106 82 -53.2662 83 -52.9202 84 -52.8840 85 -53.1107
86 -53.2422 87 -52.3811 88 -52.5711 89 -53.7000 90 -53.1358
91 -52.8650 92 -53.4221 93 -51.7814 94 -53.4244 95 -54.2490
96 -52.9178 97 -53.4753 98 -53.1619 99 -53.4142 100 -53.3236
101 -54.4376 102 -53.1836 103 -53.1068 104 -53.1778 105 -53.4020
106 -53.3881 107 -52.6103 108 -52.9204 109 -52.7686 110 -52.5486
111 -53.1650 112 -52.4485 113 -51.5340 114 -54.5280 115 -52.8700
116 -53.7874 117 -53.2111 118 -52.7181 119 -53.3904 120 -52.9115
121 -52.8135 122 -53.1855 123 -52.6932 124 -53.1471 125 -52.6839
126 -53.6398 127 -53.4275 128 -54.1399 129 -75.3105 130 -75.0690
131 -75.3375 132 -75.4343 133 -75.0823 134 -75.3848 135 -74.9486
136 -75.2827 137 -75.7259 138 -76.5033 139 -75.1854 140 -74.9490
141 -75.5950 142 -75.5872 143 -74.6164 144 -75.6967 145 -75.9752
146 -75.6527 147 -75.9772 148 -77.2923 149 -76.1077 150 -75.5673
151 -75.5454 152 -75.3556 153 -75.1190 154 -75.2390 155 -75.5711
156 -75.5495 157 -75.3109 158 -75.6725 159 -75.6096 160 -75.4531
161 -74.4859 162 -75.1927 163 -71.8347 164 -74.5468 165 -75.0343
166 -75.0165 167 -75.3179 168 -74.8296 169 -75.4136 170 -75.0241
171 -75.2822 172 -74.9332 173 -75.2484 174 -74.8878 175 -75.1601
176 -75.1320 177 -74.7173 178 -73.4793 179 -76.0552 180 -76.0039
181 -76.1256 182 -77.2641 183 -75.6660 184 -75.5581 185 -75.1708
186 -75.4107 187 -75.1155 188 -75.4181 189 -74.1386 190 -75.8532
191 -76.5235 192 -75.7276 193 -74.9392 194 -75.5414 195 -75.0814
196 -75.4558 197 -75.4952 198 -75.4191 199 -75.4965 200 -75.3922
201 -75.2951 202 -75.1548 203 -75.4840 204 -75.4306 205 -75.4466
206 -75.3982 207 -75.2167 208 -75.6566 209 -75.6160 210 -75.4020
211 -75.4348 212 -75.5453 213 -75.4070 214 -75.3572 215 -75.5433
216 -75.1672 217 -36.8045 218 -35.8455 219 -35.1563 220 -37.0046
221 -35.7959 222 -37.0981 223 -35.1820 224 -35.0895 225 -35.4889
226 -34.9338 227 -33.8456 228 -35.3255 229 -37.6494 230 -35.2586
231 -35.4531 232 -35.4332 233 -36.6788 234 -36.6678 235 -35.6159
236 -36.0376 237 -35.4185 238 -37.6635 239 -37.9965 240 -36.9390
241 -37.1720 242 -36.7345 243 -37.0870 244 -37.0055 245 -37.0373
246 -36.5750 247 -36.8082 248 -37.2515 249 -37.0805 250 -36.5609
251 -36.8902 252 -36.8821 253 -37.0981 254 -36.2888 255 -36.2054
256 -36.8814 257 -36.9921 258 -36.4724 259 -37.1377 260 -35.9612
261 -37.3640 262 -38.0654 263 -36.8654 264 -37.2814 265 -36.9983
266 -37.1274 267 -37.1912 268 -37.0285 269 -36.8248 270 -37.2075
271 -37.2880 272 -36.9529 273 -37.7379 274 -37.9523 275 -36.9896
276 -37.2028 277 -36.8836 278 -37.2362 279 -36.9754 280 -37.0718
281 -36.4982 282 -36.6042 283 -37.2321 284 -37.0872 285 -36.7249
286 -36.8313 287 -36.8276 288 -37.1236 289 -36.2583 290 -36.6848
291 -36.8883 292 -37.0332 293 -36.3991 294 -37.0761 295 -36.0223
296 -37.4086 297 -38.2578 298 -36.9386 299 -37.1110 300 -36.9492
301 -37.1439 302 -37.2726 303 -37.0273 304 -36.9840 305 -37.1892
306 -37.4164 307 -37.1804 308 -36.5990 309 -36.5482 310 -36.6702
311 -36.7753 312 -36.7482 313 -36.8115 314 -36.6156 315 -36.6439
316 -36.6545 317 -36.3009 318 -36.1607 319 -36.5103 320 -37.0682
321 -36.9569 322 -37.1475 323 -36.3406 324 -36.4593 325 -36.4139
326 -35.4729 327 -35.4726 328 -35.4610 329 -37.6319 330 -38.0496
331 -38.0245 332 -36.8494 333 -36.7290 334 -36.8443 335 -37.5913
336 -37.4462 337 -37.2078 338 -37.1406 339 -37.1180 340 -37.3028
341 -36.5333 342 -36.6221 343 -36.4916 344 -37.1570 345 -37.2278
346 -37.2647 347 -36.6691 348 -36.6670 349 -36.6568 350 -36.6738
351 -36.5997 352 -36.5409 353 -36.9947 354 -36.9469 355 -36.9287
356 -36.5367 357 -36.6373 358 -36.5078 359 -36.8517 360 -36.8679
361 -37.0046 362 -36.4704 363 -36.5293 364 -36.5417 365 -37.4079
366 -37.6200 367 -37.5151 368 -37.1633 369 -37.1980 370 -37.3346
371 -39.2116 372 -36.7311 373 -37.0116 374 -39.7608 375 -39.5219
376 -38.9833 377 -39.7402 378 -36.3697 379 -36.5549 380 -36.2559
E-fermi : 0.5413 XC(G=0): -7.1839 alpha+bet : -6.6242
Fermi energy: 0.5413090506
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6533 2.00000
2 -21.2126 2.00000
3 -20.6501 2.00000
4 -20.5252 2.00000
5 -20.5073 2.00000
6 -20.3939 2.00000
7 -20.3274 2.00000
8 -20.2349 2.00000
9 -20.2313 2.00000
10 -20.1995 2.00000
11 -20.1835 2.00000
12 -20.1534 2.00000
13 -20.1345 2.00000
14 -20.1052 2.00000
15 -20.0943 2.00000
16 -20.0770 2.00000
17 -20.0218 2.00000
18 -19.9236 2.00000
19 -19.8743 2.00000
20 -19.8272 2.00000
21 -19.7977 2.00000
22 -19.7710 2.00000
23 -19.7361 2.00000
24 -19.7183 2.00000
25 -19.6948 2.00000
26 -19.6856 2.00000
27 -19.6697 2.00000
28 -19.6358 2.00000
29 -19.6341 2.00000
30 -19.6140 2.00000
31 -19.5884 2.00000
32 -19.5646 2.00000
33 -19.5142 2.00000
34 -19.4801 2.00000
35 -19.4640 2.00000
36 -19.4478 2.00000
37 -19.4295 2.00000
38 -19.4109 2.00000
39 -19.3497 2.00000
40 -19.3404 2.00000
41 -19.3171 2.00000
42 -19.3065 2.00000
43 -19.2908 2.00000
44 -19.2773 2.00000
45 -19.2396 2.00000
46 -19.2268 2.00000
47 -19.2097 2.00000
48 -19.2012 2.00000
49 -19.1829 2.00000
50 -19.1659 2.00000
51 -19.1548 2.00000
52 -19.1380 2.00000
53 -19.1293 2.00000
54 -19.1007 2.00000
55 -19.0772 2.00000
56 -19.0597 2.00000
57 -19.0459 2.00000
58 -19.0357 2.00000
59 -19.0101 2.00000
60 -18.9948 2.00000
61 -18.9786 2.00000
62 -18.9554 2.00000
63 -18.9419 2.00000
64 -18.9374 2.00000
65 -18.9115 2.00000
66 -18.8745 2.00000
67 -18.8639 2.00000
68 -18.8597 2.00000
69 -18.8483 2.00000
70 -18.8095 2.00000
71 -18.7915 2.00000
72 -18.7907 2.00000
73 -18.7818 2.00000
74 -18.7384 2.00000
75 -18.7065 2.00000
76 -18.6697 2.00000
77 -18.6599 2.00000
78 -18.6496 2.00000
79 -18.5968 2.00000
80 -18.5900 2.00000
81 -18.4895 2.00000
82 -18.3772 2.00000
83 -18.3416 2.00000
84 -18.3119 2.00000
85 -18.0625 2.00000
86 -18.0057 2.00000
87 -17.1149 2.00000
88 -15.4061 2.00000
89 -13.6272 2.00000
90 -13.5295 2.00000
91 -13.2265 2.00000
92 -13.0451 2.00000
93 -12.9588 2.00000
94 -12.8516 2.00000
95 -12.7800 2.00000
96 -12.7472 2.00000
97 -12.7407 2.00000
98 -12.6758 2.00000
99 -12.6267 2.00000
100 -12.5622 2.00000
101 -12.5296 2.00000
102 -12.4923 2.00000
103 -12.4694 2.00000
104 -12.4240 2.00000
105 -12.4033 2.00000
106 -12.3701 2.00000
107 -12.3442 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
19.126 26.689 0.003 0.012 -0.014 0.005 0.022 -0.026
26.689 37.247 0.004 0.016 -0.019 0.007 0.030 -0.036
0.003 0.004 4.273 0.001 0.002 7.969 0.001 0.003
0.012 0.016 0.001 4.273 0.000 0.001 7.969 0.001
-0.014 -0.019 0.002 0.000 4.277 0.003 0.001 7.976
0.005 0.007 7.969 0.001 0.003 14.870 0.002 0.006
0.022 0.030 0.001 7.969 0.001 0.002 14.871 0.001
-0.026 -0.036 0.003 0.001 7.976 0.006 0.001 14.883
total augmentation occupancy for first ion, spin component: 1
7.403 -3.280 0.092 -0.998 -1.051 -0.038 0.391 0.452
-3.280 1.599 -0.095 0.566 0.850 0.033 -0.210 -0.329
0.092 -0.095 3.240 0.101 -0.271 -0.823 -0.021 0.061
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0.391 -0.210 -0.021 -0.926 -0.291 0.003 0.254 0.122
0.452 -0.329 0.061 -0.295 -1.317 -0.012 0.122 0.415
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1004.60753 1004.60753 1004.60753
Ewald -5137.40114 -8321.47919 -5020.79175 649.47673 -1724.88138 936.80939
Hartree 13038.52939 10457.78403 12463.85999 419.03981 -1727.64114 449.30589
E(xc) -4963.22651 -4964.39914 -4961.86133 1.44826 0.60982 1.38180
Local -22846.77761-17130.15159-22313.20883 -1034.90840 3504.62077 -1311.46822
n-local -577.09713 -583.14417 -544.49026 -12.31287 -4.02432 6.68167
augment 254.60968 256.40626 246.13612 0.62690 -2.22886 -5.06685
Kinetic 19024.42602 19086.89123 18888.55906 -20.37492 -36.73366 -104.77105
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -202.3297789 -193.4850282 -237.1894642 2.9955113 9.7212248 -27.1273631
in kB -63.9457896 -61.1504296 -74.9631006 0.9467234 3.0723673 -8.5735311
external PRESSURE = -66.6864399 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5069.42
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.000000000 0.058309038 0.000000000 0.000000000
0.000000000 17.235750000 0.000000000 0.000000000 0.058018943 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.150000000 17.235750000 17.150000000 0.058309038 0.058018943 0.058309038
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.286E+02 -.114E+02 0.393E+02 -.323E+02 0.126E+02 -.430E+02 0.374E+01 -.118E+01 0.369E+01 -.108E-03 -.901E-04 0.406E-03
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0.896E+01 0.399E+02 0.127E+02 -.825E+01 -.448E+02 -.142E+02 -.715E+00 0.506E+01 0.163E+01 0.225E-03 -.167E-03 0.569E-03
0.359E+02 0.967E+01 -.465E+02 -.388E+02 -.997E+01 0.511E+02 0.292E+01 0.311E+00 -.455E+01 0.306E-03 -.201E-03 0.809E-03
0.861E+01 -.406E+02 0.299E+02 -.718E+01 0.451E+02 -.326E+02 -.144E+01 -.463E+01 0.266E+01 0.117E-03 -.516E-03 0.550E-03
0.398E+02 0.332E+02 0.433E+02 -.431E+02 -.357E+02 -.466E+02 0.328E+01 0.261E+01 0.331E+01 0.251E-03 -.101E-03 0.476E-03
0.342E+02 -.171E+02 -.140E+02 -.374E+02 0.185E+02 0.184E+02 0.321E+01 -.150E+01 -.440E+01 0.298E-03 -.353E-03 0.483E-03
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0.181E+02 0.289E+02 0.213E+02 -.212E+02 -.313E+02 -.250E+02 0.316E+01 0.239E+01 0.377E+01 -.205E-03 0.257E-03 -.310E-03
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0.583E+01 0.471E+02 -.480E+02 -.548E+01 -.495E+02 0.527E+02 -.353E+00 0.248E+01 -.471E+01 -.656E-03 0.568E-04 0.306E-03
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0.369E+02 -.318E+02 0.122E+02 -.406E+02 0.359E+02 -.119E+02 0.383E+01 -.413E+01 -.391E+00 0.336E-03 0.465E-03 -.537E-04
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-----------------------------------------------------------------------------------------------
-.150E+02 0.186E+02 0.266E+02 -.380E-12 -.107E-11 -.517E-12 0.150E+02 -.187E+02 -.265E+02 0.103E-01 0.107E-01 0.691E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68260 1.48937 17.06884 0.006844 0.050707 0.003597
4.51192 1.48126 6.59068 -0.015907 0.007986 -0.112838
16.87597 4.74954 0.68458 0.022185 0.111047 -0.068425
5.33546 4.14274 5.05315 -0.070929 -0.068305 0.037773
1.70134 1.82295 9.00664 -0.000726 0.000174 0.115080
4.82048 1.80415 13.45626 -0.041352 -0.070188 -0.135233
1.63879 4.69219 10.61288 -0.019385 -0.105504 -0.120029
4.62714 4.63901 11.99202 0.004436 -0.118153 0.105006
0.30415 7.92747 17.00246 -0.032828 -0.039623 0.040025
4.34529 7.16810 6.15014 -0.003307 -0.007977 -0.086399
1.16483 10.28266 2.23031 0.005911 0.025780 -0.020243
4.20851 9.53655 3.75796 0.012222 -0.007418 0.081348
1.47865 6.47851 7.93822 -0.039509 0.004026 -0.003836
4.95360 6.86963 14.42783 -0.032090 0.087109 -0.094393
5.07813 10.02610 13.85893 -0.017719 -0.034917 0.009311
1.38411 13.31721 0.05163 0.012580 0.011982 0.035137
4.49226 13.84372 7.05442 -0.007202 -0.097833 -0.054227
1.68680 15.96314 2.19534 0.001880 -0.014307 -0.061031
4.13452 16.06135 4.65118 0.015357 0.000223 0.125278
1.47603 14.66598 7.97822 -0.034712 0.019518 -0.022771
4.43313 13.08692 14.78879 0.060622 -0.018385 0.005630
1.61089 16.26489 10.72465 0.011665 0.071081 -0.095589
4.64796 15.94154 12.37549 0.001864 0.119151 0.067833
6.90397 2.11468 15.69937 -0.026377 -0.045649 0.042984
9.98333 1.60400 6.54006 -0.014958 -0.002388 -0.109708
7.06163 5.25927 2.94265 -0.004386 0.059444 0.058108
9.74862 4.07899 4.27651 0.012621 0.009500 0.048907
7.27078 1.46161 8.43246 -0.009936 0.045938 0.116366
9.87674 2.05119 14.62359 -0.026216 -0.147109 -0.025226
7.52179 4.35897 9.99512 -0.064346 -0.037137 -0.157494
9.80432 4.39773 12.43894 0.070087 -0.192512 -0.096114
7.22703 7.03621 0.32775 -0.038622 0.083080 0.126059
9.98841 7.38298 5.65869 -0.000213 0.058291 -0.081744
6.99006 9.93718 2.01692 -0.007220 0.082247 -0.156567
9.74385 10.22085 3.88862 -0.009229 -0.097540 0.025210
7.65132 6.89007 7.90046 0.021624 -0.004849 0.067678
7.63974 11.22892 11.32064 0.036659 -0.017348 0.006675
10.27024 11.42720 12.86666 0.014006 0.019543 0.149780
7.18933 12.24868 16.60809 0.128338 0.030774 -0.027367
10.24634 13.31076 6.58779 -0.006078 0.056886 -0.035958
7.11713 16.04795 3.33091 0.010916 0.005581 -0.036207
9.99017 16.06219 4.69847 0.014019 -0.009044 0.129283
7.47228 13.70919 8.61889 0.012178 0.058217 0.062139
10.23208 13.85611 14.77503 -0.098644 -0.078905 -0.046431
7.35958 16.21944 10.60506 0.000657 -0.012293 -0.111346
9.58610 16.58800 13.01926 0.016993 -0.088069 0.140314
12.33888 1.15933 16.71888 0.008398 -0.024878 0.067109
15.96986 1.31903 7.53012 -0.025425 -0.084082 0.037150
14.07196 3.27112 1.48712 -0.067081 0.021942 -0.020518
15.38630 3.00527 4.65381 0.052252 0.025545 0.046072
12.91555 1.80830 8.96475 -0.004197 0.011663 0.058416
15.45729 0.15212 15.57904 0.069118 -0.011771 0.064525
13.02646 3.88795 11.43612 0.057153 -0.086130 -0.015327
15.90040 5.04172 12.26929 0.019588 -0.026301 0.053777
13.26688 8.06168 16.96553 -0.078694 0.027057 0.052348
16.99845 5.54610 5.57912 -0.049514 -0.080958 -0.059995
12.13673 10.60792 1.53742 0.000499 -0.025363 -0.072331
16.79739 10.35337 5.16334 -0.027869 0.088837 0.064325
15.29525 8.21136 14.39343 -0.002033 -0.008952 -0.032892
12.36077 12.20031 11.09811 -0.071889 -0.006435 0.034122
14.93067 11.32413 12.93741 -0.017586 -0.041320 0.027190
12.63131 13.64030 16.83021 -0.040663 -0.028888 -0.009912
16.03766 13.13822 6.79927 0.036603 -0.058431 -0.078251
11.95386 16.34246 2.01809 0.022825 -0.009525 -0.046174
14.36042 13.48298 4.30960 -0.035853 -0.022786 0.023625
13.17823 13.32095 8.49082 -0.001290 0.010925 0.096974
15.66630 13.34687 15.27491 -0.037115 -0.071714 -0.044071
13.63914 15.85057 10.68256 -0.010824 -0.027986 -0.035521
16.18741 16.03184 12.73898 -0.010694 -0.016169 0.050856
1.37041 0.57351 1.55496 0.015071 -0.013247 0.016216
0.90841 3.43561 0.01495 -0.030602 -0.032267 0.007724
4.03752 5.45831 5.37747 0.028448 0.018758 0.031819
3.22697 2.15758 7.87280 -0.016792 0.079592 -0.025651
5.82122 5.04707 10.58418 0.037724 0.109886 0.018681
17.04942 9.16423 1.25464 -0.031283 0.005014 -0.006388
2.78391 9.25813 2.49446 -0.054435 -0.092870 0.018957
2.83062 7.60701 7.26882 -0.034333 0.026150 -0.009977
17.14284 8.43475 9.18372 0.055777 -0.012185 -0.047496
3.99143 11.61517 13.55808 0.033654 0.001448 0.018318
6.44845 10.17207 12.44489 0.027093 -0.080616 -0.009494
16.95484 8.54986 15.27697 0.011511 0.107518 0.007621
1.45411 12.09115 1.55670 -0.025825 0.006763 0.023392
4.82594 14.88099 14.00120 -0.031232 0.026145 0.019479
3.14729 15.40888 11.37053 -0.038348 -0.046992 0.017149
3.05165 13.04747 16.24989 0.004434 -0.121358 0.027711
10.49334 5.78964 4.71802 -0.027576 -0.006046 0.008610
11.52658 4.98361 11.73176 -0.019204 0.051981 0.044998
8.56533 2.93712 15.60090 0.009433 0.076704 -0.080561
10.16085 11.51593 5.56896 -0.003501 -0.041566 0.029636
5.82426 7.31460 7.40065 0.004286 0.120365 0.021243
6.51056 6.78592 15.63678 0.060642 -0.111748 -0.037874
6.90046 12.32340 9.86668 -0.029076 -0.008162 -0.026088
8.82574 12.94595 15.55230 -0.013539 -0.096729 0.059598
15.85326 1.44656 5.61665 -0.043338 0.011537 -0.051853
15.29837 2.55816 2.73674 -0.021868 -0.128200 -0.009199
14.67736 2.33296 8.42708 -0.004385 0.078114 -0.039991
11.66033 2.02775 7.42414 -0.011952 0.137878 0.003024
12.71308 0.12922 9.91414 0.000341 0.009913 -0.020174
15.40680 6.36650 13.67856 0.002424 -0.003684 0.004963
13.58260 0.37209 15.54908 -0.059780 -0.070742 -0.032709
11.77096 7.02567 7.69526 0.001312 0.015464 0.007815
14.68910 9.44564 13.05975 0.025457 0.050608 0.009238
11.79598 11.99550 0.26243 0.018661 0.002398 -0.006386
15.59927 14.34106 5.45454 -0.027608 0.015462 0.058129
12.65016 14.72128 1.28364 -0.039062 -0.009447 0.044197
16.40788 14.45678 13.83234 0.003164 -0.018093 -0.047512
6.81227 4.18599 6.15158 0.097410 -0.032015 -0.011978
3.48157 2.12672 14.69007 0.010655 0.067657 0.083427
3.44251 6.42754 15.42295 0.014134 -0.084620 0.066649
4.72560 9.85011 15.72434 0.049337 -0.011789 0.074315
1.39112 15.89472 6.58221 0.043187 0.012278 0.014524
7.10053 6.86081 3.85899 -0.001774 -0.051486 -0.054947
7.65898 10.53279 15.86961 -0.079802 0.042019 0.044425
7.42166 15.92996 1.54847 -0.045716 -0.055263 -0.049385
15.57483 16.80680 8.07537 0.049529 0.048265 -0.052562
13.08059 4.77421 1.85838 0.054714 -0.020389 -0.002085
15.91438 16.08266 16.83152 -0.060803 -0.008345 -0.016748
13.35553 2.61805 12.77076 -0.025270 0.007444 -0.008995
0.56309 6.62375 4.23923 0.035342 0.037957 0.035705
15.20028 9.43948 4.88017 0.022481 -0.072687 -0.050764
11.05706 13.53872 10.78086 0.029881 0.015116 -0.041699
15.24178 13.08512 2.70500 0.064172 0.027548 -0.036092
12.85638 15.34361 12.30376 0.045025 0.011707 0.061111
4.42563 12.01395 6.75350 0.012378 0.109749 0.028027
8.14858 8.25117 9.06370 -0.017669 0.023974 -0.069206
13.25849 17.11136 3.11350 -0.030013 0.077294 0.042717
13.76164 3.79500 5.12118 -0.028470 0.064226 -0.057546
11.41585 6.93826 15.35907 -0.081855 -0.022673 0.004133
4.67397 2.63766 5.41468 0.032844 0.045010 0.033529
5.78783 4.29646 3.44725 0.036731 0.046705 -0.011457
0.36464 1.70806 8.04966 -0.006894 -0.004278 0.000363
1.82694 0.52369 10.02904 -0.036103 -0.049293 -0.006528
4.78335 3.03069 12.35676 -0.006591 0.112362 0.014435
1.53341 3.16139 9.99245 0.021132 0.068182 0.001458
4.98787 5.64441 13.25916 -0.007226 0.009563 -0.015436
2.99329 4.83415 11.55266 0.018460 -0.015289 -0.001693
16.33170 1.40539 16.31813 -0.044629 -0.099068 -0.026490
16.82559 6.29918 0.09821 0.023840 -0.065246 0.047197
4.33068 8.31459 4.90468 -0.011482 -0.005874 0.004137
5.63962 9.74323 2.97591 -0.006252 -0.018156 0.009952
0.96510 5.38523 6.79733 0.027209 0.061697 0.054375
1.87614 5.72128 9.33608 -0.014537 -0.055231 0.024242
4.79029 8.32907 13.59239 0.040678 -0.043443 0.068231
0.09755 7.39051 8.20298 0.023986 0.053585 0.044409
4.29545 14.73038 5.61916 -0.005898 0.101689 -0.035440
1.66100 14.82732 0.95387 -0.006515 -0.008540 0.038097
4.09345 0.13667 5.64793 0.032734 -0.008542 -0.011500
5.63096 16.13952 3.84797 -0.033263 -0.004634 0.029770
3.01837 15.98873 3.38653 -0.000411 0.000450 0.002494
3.10008 14.16691 7.95642 -0.017371 -0.002483 0.001008
0.24817 13.54166 7.69584 0.046060 0.055110 0.005054
1.13310 15.26226 9.47390 0.017357 0.042800 0.021585
4.58666 0.32301 12.77087 0.021122 0.006465 0.029513
5.93974 15.79969 11.31421 0.015809 0.031391 -0.016288
17.02850 13.22674 16.34661 -0.014972 0.013610 -0.006990
9.67429 2.90097 5.50061 0.022979 -0.040533 0.018938
8.40013 4.31607 3.33927 -0.030319 0.039939 -0.003300
8.64890 1.35430 7.49285 0.004958 0.015541 0.000344
5.94426 1.24285 7.42616 0.009334 0.014267 0.013943
7.25373 0.30397 9.60917 0.015005 -0.014777 0.001562
10.18751 2.88411 13.23611 -0.050263 0.142038 -0.027513
7.22545 2.91720 9.18031 0.029847 -0.019713 0.006929
9.18237 5.41867 13.46491 0.003970 -0.039377 -0.007629
8.75066 4.13311 11.06194 0.050130 0.025846 0.091614
6.28431 1.80311 14.19839 0.019030 0.012623 -0.000131
6.88087 5.71220 1.34738 0.017857 0.064478 -0.039760
9.85250 8.73594 4.67986 0.000342 0.004398 0.019830
7.04117 8.46825 1.17141 0.003925 -0.059155 -0.021818
10.92382 10.39287 2.69593 0.004849 -0.004323 -0.000564
8.29171 10.15359 3.09549 0.013481 -0.020273 0.011245
8.66980 7.01460 6.58448 -0.000234 -0.007866 0.008108
7.88044 5.46951 8.76616 -0.018636 0.040744 0.012255
10.14034 10.09840 13.83041 0.010874 -0.039074 -0.134601
10.87173 12.68692 13.73026 -0.019983 -0.057644 -0.076010
11.34378 11.00995 11.66225 0.047120 0.108441 -0.037984
8.81996 11.93144 12.26112 -0.016513 -0.050238 -0.035163
8.85701 6.96321 0.05699 0.012864 -0.037141 -0.045359
6.88121 11.25428 1.08593 0.002764 -0.178591 0.136913
10.28318 14.68674 5.57129 -0.018442 0.048652 -0.017414
10.20258 0.20641 5.57516 -0.024366 -0.017429 -0.007147
10.69897 16.10915 3.18725 0.005731 0.005060 0.000370
8.31753 16.00957 4.36467 0.035964 -0.002320 0.032134
8.84029 13.43869 7.58778 0.002657 0.004520 -0.000373
6.02915 14.09390 7.74453 0.004364 -0.014962 0.014323
9.79798 15.17062 13.84203 0.009188 0.085555 -0.034789
7.83590 14.99947 9.58581 -0.058817 0.007431 0.003027
9.35754 0.53074 14.15170 0.059766 0.098400 -0.024703
8.42231 16.45149 11.84504 -0.011154 0.004217 -0.013010
5.80796 12.71584 15.63454 -0.076149 0.007837 -0.049115
11.65146 0.19050 0.75941 0.037068 -0.002052 -0.010875
13.23801 2.29816 0.49043 -0.007026 0.004235 0.011657
16.61802 4.10153 4.87246 -0.011394 0.081263 0.052999
12.64312 3.05818 10.03848 0.004712 -0.036327 -0.005064
0.21286 5.13817 11.39246 0.009775 -0.025120 -0.011977
14.52946 4.75665 11.34537 -0.056757 -0.033355 0.005256
11.18441 1.81380 15.73107 0.002188 -0.005755 -0.005929
14.28741 7.48851 0.97792 0.015441 -0.013416 -0.029652
12.46693 9.30220 0.54487 0.033336 -0.015089 -0.007508
16.44602 11.73291 6.02716 -0.010085 0.020870 -0.003730
0.42570 10.60541 3.71605 -0.001179 -0.000728 -0.006671
15.61524 6.16543 6.23309 0.019934 0.014561 0.042037
11.23285 7.83509 6.64821 0.014221 -0.077522 0.042954
15.29279 11.94498 14.44115 0.025416 0.101666 0.040362
16.28458 11.61056 12.01262 -0.015109 0.002095 -0.016607
13.67176 12.10524 12.14529 0.029991 -0.029423 0.026400
14.13606 8.39886 15.60300 -0.022281 -0.018431 -0.000017
12.21470 6.86627 16.55212 0.047813 0.092982 0.015167
14.59354 13.00497 7.66221 -0.010710 0.007496 0.013971
11.74869 13.40464 7.50077 0.000032 -0.006693 0.000808
12.97616 12.04810 9.54933 0.021760 0.120057 -0.071162
13.53271 14.67893 9.42808 -0.019022 -0.032092 -0.017986
15.89217 17.17121 13.95920 0.016446 -0.079427 -0.055548
0.49159 16.32224 11.96050 -0.010567 -0.003369 0.010039
15.16726 16.08716 11.40263 -0.000606 -0.000286 0.003585
14.21704 13.58425 16.15437 0.032425 0.001274 -0.010267
11.57108 14.25791 15.70861 0.036514 -0.024917 0.022153
16.92911 4.83003 2.16383 -0.002820 -0.000668 0.002388
1.64095 0.97640 16.06719 -0.000729 0.028070 0.006712
3.93555 10.79717 4.49001 0.020995 -0.092191 -0.026272
0.21543 8.04867 10.19231 0.001155 0.016285 -0.028398
1.76054 7.67630 17.04683 -0.009093 -0.004320 -0.003184
16.11117 8.81611 9.16797 0.022484 -0.037040 -0.014530
6.99611 0.81296 16.45137 0.002806 0.084502 -0.042461
5.93616 2.98154 16.45396 0.031111 -0.029872 -0.019360
10.72529 3.44199 3.33889 -0.011458 0.029739 0.019624
8.36707 10.16278 10.58583 -0.034348 0.051978 0.012083
7.05510 13.43018 0.41555 -0.028440 -0.055335 0.017040
10.80061 16.95439 12.27450 -0.000376 -0.011833 -0.000224
15.38606 4.15114 0.46699 0.001290 0.004863 0.003836
16.12706 3.82342 13.11015 -0.014627 0.080491 -0.030153
0.60754 9.59317 6.01810 -0.011854 0.034207 -0.011108
13.35320 10.81719 2.36514 0.001676 -0.008085 0.000521
12.16237 7.69774 8.47653 -0.020045 -0.062071 -0.041154
12.60424 6.40363 7.31890 -0.039922 0.053411 0.005129
13.17311 14.37018 4.11969 0.026256 -0.031718 0.003744
0.55537 15.61500 3.09841 0.010261 0.012278 -0.005187
13.81540 12.22630 4.91192 0.023060 0.075592 -0.023094
0.91718 1.02376 2.46139 0.007900 -0.034834 -0.015357
1.87566 3.66299 0.50386 -0.011450 -0.009364 -0.002546
3.26928 4.99181 6.01776 0.009531 0.028960 -0.007205
2.81190 3.02124 7.30671 0.029667 -0.094007 0.038660
6.00808 6.13646 10.70426 -0.020604 -0.165663 -0.013015
16.24309 9.83414 0.89918 0.040976 -0.061155 0.014679
2.42447 8.21437 2.61996 0.033901 0.147820 -0.011578
2.24792 8.34166 6.67517 0.026609 -0.069168 0.030662
2.91731 11.41168 13.72257 0.004397 0.006411 -0.003762
5.81819 9.65976 11.67974 0.017779 0.027406 0.009552
0.61089 8.22351 14.59310 -0.012382 0.011590 0.008668
0.86152 12.65476 2.30262 0.015070 -0.046058 -0.022523
5.90178 14.95479 14.25656 -0.008820 -0.005713 0.003063
2.72112 14.53381 11.90495 0.028940 0.102989 -0.038252
3.11240 11.94362 16.40355 -0.010128 0.154570 -0.018114
10.76264 6.13349 3.69750 -0.010227 -0.020640 0.010758
11.32192 5.52130 10.78648 0.003567 -0.038462 0.023800
8.46624 3.92763 15.09664 0.002354 -0.142664 0.061286
11.21074 11.17536 5.67870 -0.010399 0.027594 0.000321
5.87590 8.42489 7.51283 -0.005180 -0.165370 -0.011856
6.82990 5.72652 15.49285 -0.036797 0.138874 0.019539
6.43795 11.51691 9.25631 0.028043 0.088142 0.026792
9.40500 12.00558 15.66478 -0.027181 0.110525 -0.040057
16.82332 1.09788 5.21459 -0.007012 0.016418 0.002568
15.22253 1.45872 2.66934 0.007210 0.165013 0.007503
14.58623 3.36440 8.03395 0.011279 -0.141739 0.036561
12.35143 1.82785 6.57982 -0.002214 0.001006 0.006841
11.97170 16.81029 9.30281 0.019630 0.041012 0.012332
15.92307 5.86229 14.52416 -0.009942 0.038655 -0.022308
13.36983 0.90921 14.60731 0.010258 -0.029977 0.025579
13.59769 9.25830 13.06208 0.002296 0.015111 0.001383
11.59286 11.41741 16.48944 0.006688 0.048031 0.028284
15.16098 15.25986 5.87470 0.034046 -0.110631 -0.028769
12.41198 13.96081 2.05228 0.007975 0.074632 -0.038667
16.70340 13.63103 13.15195 -0.021354 0.088333 0.037566
2.37737 1.04753 1.51400 -0.021277 -0.032913 0.002049
1.05994 3.66735 16.09290 -0.005530 -0.016611 0.007921
3.53148 5.65338 4.41619 0.003840 -0.009638 0.001825
3.93612 2.62948 8.58516 -0.015787 -0.030119 -0.016138
5.23419 4.96860 9.64806 0.006730 -0.003061 0.002636
16.57278 8.57801 2.06349 0.019456 0.041105 -0.021198
3.27696 9.25973 1.50203 0.002155 0.003425 0.002227
3.21449 8.19616 8.12383 -0.011049 -0.046820 -0.025705
4.08716 11.97617 12.51991 0.000711 -0.017628 0.007359
7.17471 9.37114 12.70515 -0.036337 0.081739 -0.022507
17.04826 9.65591 15.35431 -0.013735 -0.168076 -0.004306
2.49977 12.28578 1.87513 -0.001374 -0.010908 -0.002064
4.34114 15.55557 14.74065 0.009201 -0.056760 -0.029561
3.59072 14.97093 10.45630 -0.005659 0.032096 0.015113
3.69813 13.43451 17.06723 -0.006794 -0.025328 -0.014846
11.47087 5.54218 5.17711 -0.009308 0.017601 0.002229
11.79692 5.77573 12.45755 -0.001125 -0.070592 -0.042786
8.90402 3.11865 16.63480 0.004432 -0.014482 -0.005360
9.62277 10.91021 6.32611 0.018853 0.054881 -0.021467
5.29556 7.00888 8.32884 -0.000723 0.014243 -0.008290
7.29748 7.34208 15.08644 -0.026703 -0.029285 0.029712
6.03426 12.88268 10.27978 0.022346 -0.036806 -0.008370
8.29196 12.76460 14.59210 0.020927 -0.001779 -0.018916
15.12641 0.65639 5.33675 0.041455 0.076280 0.011546
16.31531 2.79159 2.37461 0.000683 -0.005844 -0.002468
15.12768 2.48010 9.42983 -0.001294 -0.007630 -0.005096
11.59742 3.14104 7.43501 0.007587 -0.167514 -0.007420
12.11326 0.48604 10.77654 0.011351 -0.022710 -0.006512
14.35895 6.00552 13.77174 0.013093 0.018246 -0.003435
13.21926 16.57288 15.35780 0.032960 0.139925 0.018258
15.04000 9.06332 12.08297 -0.003186 0.029105 0.014790
10.81496 12.44053 0.53212 0.013233 -0.029807 -0.005184
16.47876 14.62913 4.85895 -0.002198 -0.015477 0.002435
13.72381 14.92000 1.46220 -0.008122 -0.006817 -0.005442
0.21766 14.77149 14.29027 -0.009690 -0.016458 0.002251
6.49311 4.21613 7.19903 0.000893 -0.000914 0.008030
7.38273 3.25593 6.01577 -0.044770 0.115875 0.012777
7.49643 5.02684 5.98504 -0.046420 -0.079873 0.009450
3.58209 3.14443 15.10670 -0.009237 -0.139025 -0.041935
2.49068 2.03672 14.22295 0.001186 0.001063 -0.003761
3.53641 1.40665 15.51952 -0.001048 0.058453 -0.040916
3.34737 7.07901 16.30062 0.006862 -0.045461 -0.039852
2.51641 6.47807 14.83169 0.001212 0.001737 -0.002049
3.56647 5.38976 15.78675 -0.012152 0.153899 -0.041928
5.16511 8.95450 16.18610 -0.029497 0.111389 -0.040113
4.92283 10.71301 16.36718 -0.004318 -0.090000 -0.057144
3.63056 9.68472 15.68600 0.000098 0.006589 -0.006161
0.39207 16.29531 6.39522 0.016272 -0.024580 0.006373
2.07243 16.74017 6.74923 -0.043621 -0.096472 -0.007537
1.70314 15.36958 5.66496 -0.006233 0.033711 0.026574
6.23541 7.45851 3.55206 0.023534 -0.039808 0.008451
7.08600 6.76950 4.94683 0.000208 0.002611 0.009272
7.99021 7.44346 3.57970 -0.022996 -0.039723 0.006354
6.97301 9.73203 16.14672 0.052682 0.074919 -0.020889
7.77839 10.55785 14.77955 0.005506 -0.010946 -0.010036
8.63961 10.24298 16.27996 0.000177 0.019169 -0.003735
7.24124 14.86702 1.20824 0.006750 0.091543 0.015643
6.73233 16.58144 0.98894 0.025750 -0.051522 0.031240
8.46233 16.19612 1.32136 -0.004460 -0.009624 0.005224
16.18824 15.99380 7.68119 -0.040749 0.093311 0.022681
15.68409 16.77523 9.16979 0.001791 0.006599 -0.005149
14.52463 16.57850 7.84058 0.005792 0.013144 -0.000557
12.24580 4.43067 2.49385 0.013393 0.016781 -0.010221
13.63926 5.56220 2.38316 -0.029352 -0.085180 -0.037350
12.65240 5.20308 0.93826 0.010678 -0.025295 0.013942
16.97516 15.80835 16.79479 -0.001719 0.008711 -0.003127
15.30633 15.17450 16.85699 0.041234 0.108251 -0.015316
15.75153 16.59173 0.64851 0.004934 -0.030494 -0.022905
14.27987 2.05176 12.57654 -0.026009 0.040776 0.002347
13.45437 3.10885 13.75235 0.001362 -0.030843 -0.019601
12.50356 1.92440 12.82546 0.042931 0.060157 -0.007336
0.94186 7.57629 4.64609 -0.037191 -0.124849 -0.027381
1.39553 6.11178 3.73300 -0.019891 0.028990 0.014027
16.94782 6.85950 3.48644 -0.000768 -0.013356 0.003233
14.57934 9.95534 4.13125 0.016564 -0.027202 0.018839
15.36759 8.40526 4.53460 -0.008489 0.152412 0.036673
14.61972 9.38252 5.81327 0.001173 0.008429 0.004107
11.35937 14.44772 10.25332 -0.013760 -0.114126 0.040630
10.39532 12.97914 10.09552 0.021889 0.035738 0.020306
10.44603 13.82584 11.63906 0.004768 -0.016619 0.007063
15.70109 13.98730 2.26533 -0.039554 -0.105649 0.037753
16.04877 12.37207 2.93416 -0.038767 0.060972 -0.010394
14.59951 12.61394 1.95099 0.007449 0.028348 0.017021
13.41811 14.48849 12.71476 -0.039967 0.091532 -0.038960
13.03175 16.20830 12.96875 -0.014986 -0.097226 -0.050000
11.80048 15.10463 12.34910 -0.004638 0.009915 -0.003863
3.47327 11.70788 6.30284 0.007093 0.020678 -0.001525
5.24548 11.65505 6.11727 -0.009223 0.025577 0.005872
4.50574 11.51395 7.73309 -0.000216 0.036439 -0.024369
9.17870 8.10476 9.42127 -0.003417 0.004559 -0.002616
8.09695 9.24303 8.58278 0.001545 -0.141237 0.039345
7.49762 8.26808 9.94895 -0.002797 0.002027 0.004373
13.35728 16.52839 4.04070 -0.000972 0.034354 -0.033358
14.23740 17.11157 2.61640 0.000308 0.000210 -0.005217
12.98444 0.91116 3.38267 0.025406 -0.156793 -0.035794
13.68576 3.97074 6.20042 0.001326 -0.010015 0.000146
13.68693 4.78158 4.63272 0.009087 -0.135229 0.047776
12.90140 3.18476 4.80234 0.032839 0.040661 0.015567
15.82218 6.71863 7.02226 -0.001266 -0.041288 -0.058707
11.01291 6.36272 8.15278 0.025269 0.058538 -0.027991
0.67575 9.27392 8.95389 -0.043370 -0.102949 0.001644
16.12388 11.92330 11.10667 -0.001371 -0.013066 0.031666
10.12409 9.21860 13.40962 0.009544 0.207994 0.059235
9.13530 6.47009 16.41438 -0.023240 0.032865 0.057239
15.03462 6.95663 0.63795 -0.045942 0.028851 0.011880
10.67386 7.75150 15.43743 0.043686 -0.082552 -0.005364
12.04787 7.12291 14.47365 0.000709 -0.008426 0.006204
10.89371 5.97937 15.20406 0.049246 0.122603 0.022966
-----------------------------------------------------------------------------------
total drift: 0.019043 -0.036902 0.068235
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2278.7520541150 eV
energy without entropy= -2278.7880292000 energy(sigma->0) = -2278.76404581
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 2 -------------------------------------------
--------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.3676055E-01 (-0.9827327E+00)
number of electron 1204.0000260 magnetization
augmentation part 54.0105829 magnetization
free energy = -0.227871530336E+04 energy without entropy= -0.227874961696E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.2022549E-01 (-0.3693750E-01)
number of electron 1204.0000259 magnetization
augmentation part 54.0036769 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9187
0.9187
free energy = -0.227873552885E+04 energy without entropy= -0.227876570909E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.1097260E-01 (-0.2022968E-02)
number of electron 1204.0000260 magnetization
augmentation part 54.0030666 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3486
1.0599 1.6373
free energy = -0.227872455625E+04 energy without entropy= -0.227874940974E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.8580663E-02 (-0.2418820E-02)
number of electron 1204.0000259 magnetization
augmentation part 53.9996909 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1699
1.8128 0.9034 0.7936
free energy = -0.227871597558E+04 energy without entropy= -0.227873941153E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.1088559E-02 (-0.1062322E-02)
number of electron 1204.0000259 magnetization
augmentation part 54.0004781 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1784
2.0505 0.9485 0.9485 0.7660
free energy = -0.227871488703E+04 energy without entropy= -0.227873829464E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.9029475E-03 (-0.2327466E-03)
number of electron 1204.0000259 magnetization
augmentation part 54.0005994 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2494
2.3705 1.0755 1.0755 0.8628 0.8628
free energy = -0.227871398408E+04 energy without entropy= -0.227873738705E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) : 0.6921798E-03 (-0.3139577E-04)
number of electron 1204.0000259 magnetization
augmentation part 54.0008281 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3496
2.5256 1.7662 1.0076 1.0076 1.0078 0.7827
free energy = -0.227871329190E+04 energy without entropy= -0.227873669160E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.3597828E-03 (-0.6005522E-04)
number of electron 1204.0000259 magnetization
augmentation part 54.0005923 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4021
2.9494 2.1122 0.9518 0.9518 1.0840 1.0273 0.7385
free energy = -0.227871293212E+04 energy without entropy= -0.227873633800E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.6706438E-04 (-0.4939361E-04)
number of electron 1204.0000259 magnetization
augmentation part 54.0005582 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4074
2.9987 2.3186 1.0002 1.0002 1.1660 1.1660 0.8049 0.8049
free energy = -0.227871286505E+04 energy without entropy= -0.227873627255E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.7418726E-05 (-0.2291436E-04)
number of electron 1204.0000259 magnetization
augmentation part 54.0006963 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3103
3.0026 2.3870 1.0266 1.0266 1.1648 1.1648 0.8054 0.8054 0.4092
free energy = -0.227871287247E+04 energy without entropy= -0.227873627897E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) : 0.4487301E-05 (-0.1323480E-05)
number of electron 1204.0000259 magnetization
augmentation part 54.0006963 magnetization
free energy = -0.227871286798E+04 energy without entropy= -0.227873627448E+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 -89.5475 2 -90.0423 3 -90.3296 4 -88.7347 5 -89.7191
6 -88.9824 7 -90.0346 8 -89.2716 9 -89.3026 10 -88.8791
11 -89.1060 12 -88.9031 13 -89.4368 14 -88.7354 15 -88.6469
16 -89.9135 17 -89.9833 18 -90.1783 19 -91.0481 20 -89.6436
21 -88.6948 22 -89.5240 23 -89.0722 24 -88.2102 25 -90.1602
26 -89.0799 27 -89.3511 28 -90.1238 29 -89.1420 30 -89.2241
31 -87.6369 32 -89.1434 33 -89.3830 34 -89.2028 35 -90.0378
36 -88.8807 37 -88.5992 38 -89.3889 39 -88.1023 40 -90.7077
41 -91.4414 42 -90.9981 43 -90.1699 44 -89.1759 45 -89.9216
46 -89.2729 47 -90.1529 48 -88.5952 49 -90.5285 50 -89.2048
51 -88.9197 52 -89.3506 53 -88.5669 54 -89.3922 55 -89.4909
56 -89.3224 57 -89.2993 58 -89.0316 59 -89.0814 60 -89.4491
61 -89.5216 62 -89.5402 63 -89.7758 64 -89.8290 65 -88.1121
66 -90.4324 67 -90.2158 68 -89.3474 69 -89.8299 70 -54.0733
71 -54.2928 72 -52.8978 73 -53.4564 74 -52.8587 75 -53.3498
76 -53.1045 77 -53.0909 78 -54.7571 79 -52.7684 80 -53.0002
81 -53.3898 82 -53.2755 83 -52.9493 84 -52.8678 85 -53.1164
86 -53.2438 87 -52.2288 88 -52.4763 89 -53.6976 90 -53.0923
91 -52.7722 92 -53.4232 93 -52.0337 94 -53.4163 95 -54.2219
96 -52.8855 97 -53.4265 98 -53.1502 99 -53.3980 100 -53.2875
101 -54.3918 102 -53.1911 103 -53.1622 104 -53.1814 105 -53.4190
106 -53.3552 107 -52.5882 108 -52.9012 109 -52.7199 110 -52.5700
111 -53.1654 112 -52.4465 113 -51.6917 114 -54.6046 115 -52.8786
116 -53.7776 117 -53.2003 118 -52.6621 119 -53.3772 120 -52.9042
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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
19.127 26.690 0.003 0.011 -0.014 0.005 0.022 -0.026
26.690 37.249 0.004 0.016 -0.019 0.007 0.030 -0.036
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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 1004.60753 1004.60753 1004.60753
Ewald -5183.61690 -8210.24903 -5034.56474 658.45350 -1728.82522 933.67432
Hartree 13046.67802 10481.30127 12475.29772 420.22858 -1728.14828 448.74952
E(xc) -4964.78998 -4966.46764 -4963.53426 1.43407 0.60554 1.37467
Local -22816.01210-17249.20419-22313.97842 -1044.32769 3509.56228 -1307.96749
n-local -584.19521 -579.94329 -548.91911 -11.89703 -4.11756 6.65377
augment 255.08578 255.87823 246.36375 0.61515 -2.27019 -5.04088
Kinetic 19037.97328 19092.31939 18899.10994 -20.66408 -36.98684 -104.17322
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -204.2695682 -171.7577259 -235.6175812 3.8424931 9.8197195 -26.7293084
in kB -64.5588549 -54.2835734 -74.4663112 1.2144097 3.1034963 -8.4477270
external PRESSURE = -64.4362465 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5069.42
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.000000000 0.058309038 0.000000000 0.000000000
0.000000000 17.235750000 0.000000000 0.000000000 0.058018943 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.150000000 17.235750000 17.150000000 0.058309038 0.058018943 0.058309038
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.169E+02 0.179E+02 0.282E+02 -.150E-11 -.169E-11 0.192E-12 0.170E+02 -.179E+02 -.281E+02 -.472E-01 -.454E-01 -.287E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68293 1.49182 17.06901 -0.039667 -0.005704 -0.003711
4.51116 1.48164 6.58524 0.046110 -0.019500 0.123817
16.87704 4.75489 0.68128 -0.004777 -0.148126 0.088341
5.33204 4.13945 5.05497 0.146451 0.111926 -0.038073
1.70130 1.82296 9.01219 -0.050818 0.028217 -0.083204
4.81848 1.80076 13.44974 0.086780 0.190973 0.173763
1.63786 4.68710 10.60709 0.072342 0.154797 0.175206
4.62736 4.63331 11.99708 0.008130 0.245737 -0.098724
0.30257 7.92556 17.00439 -0.006240 0.017855 -0.016656
4.34513 7.16771 6.14597 0.014021 0.011530 0.088841
1.16511 10.28390 2.22933 -0.014170 -0.026547 0.013106
4.20910 9.53619 3.76188 0.006171 -0.083691 -0.094122
1.47674 6.47870 7.93804 0.034945 0.024850 0.086308
4.95205 6.87384 14.42328 0.033843 -0.190488 0.093742
5.07727 10.02441 13.85938 0.002594 -0.031388 0.010014
1.38472 13.31779 0.05333 -0.049902 -0.011323 -0.014648
4.49191 13.83900 7.05180 -0.013242 0.174930 0.044937
1.68689 15.96245 2.19240 0.004835 0.030695 0.062880
4.13526 16.06136 4.65723 -0.079385 0.042182 -0.154715
1.47435 14.66692 7.97712 0.036444 0.034951 0.045557
4.43606 13.08603 14.78906 -0.159735 0.030869 -0.093667
1.61145 16.26832 10.72003 -0.058178 -0.111197 0.159786
4.64805 15.94729 12.37876 -0.004928 -0.113439 -0.110672
6.90270 2.11248 15.70144 0.079010 0.127399 -0.094430
9.98261 1.60388 6.53477 -0.007678 -0.001673 0.107335
7.06142 5.26213 2.94545 0.001038 -0.023122 -0.118365
9.74923 4.07945 4.27887 -0.066443 0.014173 -0.019615
7.27030 1.46383 8.43808 0.042603 -0.059450 -0.130955
9.87547 2.04409 14.62237 0.053658 0.351901 -0.092219
7.51869 4.35717 9.98752 0.211765 0.053620 0.293199
9.80770 4.38845 12.43431 -0.222357 0.452862 0.377641
7.22517 7.04022 0.33384 0.101426 -0.143843 -0.165970
9.98840 7.38579 5.65474 -0.000914 -0.077439 0.142989
6.98971 9.94115 2.00937 -0.001929 -0.451885 0.372941
9.74340 10.21615 3.88983 0.003160 0.032434 -0.040610
7.65236 6.88984 7.90373 -0.007890 0.027656 -0.059811
7.64151 11.22808 11.32096 -0.097351 -0.012194 -0.042691
10.27091 11.42814 12.87389 -0.058595 -0.153315 -0.315468
7.19552 12.25017 16.60677 -0.188110 0.001417 -0.032346
10.24605 13.31351 6.58605 0.024763 -0.015595 0.041010
7.11765 16.04822 3.32916 -0.034026 -0.022772 0.170946
9.99085 16.06176 4.70471 0.046402 0.046414 -0.141037
7.47286 13.71199 8.62189 -0.019799 -0.067438 -0.054984
10.22732 13.85231 14.77279 0.176139 0.157272 -0.009996
7.35961 16.21885 10.59969 0.009298 0.049295 0.145339
9.58692 16.58375 13.02603 -0.050772 0.240343 -0.232486
12.33928 1.15813 16.72212 -0.007552 0.046198 -0.108709
15.96864 1.31498 7.53191 -0.006483 0.109003 -0.027739
14.06873 3.27218 1.48613 0.068617 -0.041303 0.035474
15.38882 3.00651 4.65603 -0.073693 -0.005818 -0.031444
12.91534 1.80886 8.96757 0.003163 0.010850 -0.041439
15.46063 0.15155 15.58216 -0.104746 -0.067605 -0.125983
13.02922 3.88380 11.43538 -0.132906 0.120041 0.033707
15.90134 5.04045 12.27189 -0.045813 0.042357 -0.113358
13.26308 8.06299 16.96805 0.130070 -0.045469 -0.084764
16.99606 5.54219 5.57622 0.097464 0.183863 0.155195
12.13676 10.60670 1.53393 0.011178 -0.018313 0.066948
16.79605 10.35766 5.16644 0.013566 -0.075597 -0.096779
15.29515 8.21092 14.39184 -0.016230 0.003537 0.048751
12.35730 12.20000 11.09975 0.168612 0.086970 -0.108144
14.92982 11.32214 12.93872 0.071739 0.050850 0.020606
12.62934 13.63890 16.82973 0.127753 0.000955 0.054901
16.03942 13.13540 6.79549 -0.057441 0.098042 0.123656
11.95497 16.34200 2.01587 0.003127 0.028288 0.081771
14.35869 13.48188 4.31074 0.080031 0.047730 -0.049861
13.17817 13.32148 8.49550 0.036141 0.060254 -0.143098
15.66451 13.34341 15.27279 0.062563 0.125351 0.035583
13.63862 15.84922 10.68084 0.026212 0.012371 0.029520
16.18690 16.03106 12.74143 0.029052 -0.042153 -0.067673
1.37114 0.57287 1.55574 -0.024988 -0.032910 -0.048231
0.90693 3.43405 0.01532 -0.011924 0.033564 -0.001206
4.03890 5.45922 5.37901 -0.007265 -0.023832 -0.053625
3.22616 2.16142 7.87157 0.036777 -0.185592 0.076790
5.82304 5.05237 10.58508 -0.093035 -0.372203 -0.050878
17.04791 9.16447 1.25433 0.104706 -0.043914 -0.004281
2.78128 9.25365 2.49538 0.127763 0.298170 -0.038947
2.82897 7.60827 7.26834 0.051761 -0.137232 0.010138
17.14553 8.43416 9.18142 -0.134171 -0.063499 0.087440
3.99306 11.61524 13.55897 -0.005929 -0.021780 0.006782
6.44976 10.16818 12.44443 -0.078971 0.145175 0.005999
16.95540 8.55505 15.27733 -0.033246 -0.340823 -0.016604
1.45286 12.09148 1.55783 0.064948 -0.033819 -0.057017
4.82444 14.88225 14.00214 0.067504 -0.050576 -0.055766
3.14544 15.40661 11.37135 0.093816 0.226401 -0.056942
3.05186 13.04162 16.25123 -0.001026 0.285972 -0.031003
10.49201 5.78935 4.71844 0.001840 0.018999 0.008783
11.52565 4.98612 11.73393 0.115542 -0.238719 -0.135782
8.56579 2.94082 15.59701 -0.000267 -0.347333 0.190738
10.16068 11.51393 5.57039 0.022119 0.064984 -0.085473
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13.68736 4.77505 4.63503 -0.019784 0.172682 -0.099603
12.90298 3.18672 4.80310 -0.023720 -0.006912 -0.017632
15.82212 6.71664 7.01943 0.045619 0.090972 0.130893
11.01413 6.36554 8.15143 -0.022418 -0.002414 0.017768
0.67366 9.26895 8.95397 0.085998 0.060100 -0.041098
16.12381 11.92267 11.10820 -0.026188 0.027708 -0.079140
10.12455 9.22863 13.41248 -0.004256 -0.475337 -0.247914
9.13418 6.47168 16.41714 0.041908 -0.128844 -0.199355
15.03241 6.95802 0.63852 0.069245 -0.062749 -0.054024
10.67597 7.74752 15.43717 -0.085603 0.046786 0.012302
12.04791 7.12250 14.47395 -0.052663 -0.022343 0.053772
10.89609 5.98528 15.20516 -0.088127 -0.129881 -0.008196
-----------------------------------------------------------------------------------
total drift: 0.025505 -0.030545 0.070039
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2278.7128679825 eV
energy without entropy= -2278.7362744827 energy(sigma->0) = -2278.72067015
d Force =-0.3519442E-01[-0.192E+00, 0.122E+00] d Energy =-0.3918613E-01 0.399E-02
d Force =-0.5124319E+02[-0.518E+02,-0.507E+02] d Ewald =-0.5124152E+02-0.166E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 0.039186 1 .order 0.035194 -0.121795 0.192184
(g-gl).g = 0.122E+00 g.g = 0.122E+00 gl.gl = 0.000E+00
g(Force) = 0.122E+00 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.37012 (harmonic = 0.38791) maximal distance =0.00371390
next E = -2278.774391 (d E = -0.02234)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 3 -------------------------------------------
--------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.5636506E-01 (-0.3903910E+00)
number of electron 1204.0000269 magnetization
augmentation part 53.9593583 magnetization
free energy = -0.227876923753E+04 energy without entropy= -0.227879261567E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.8406147E-02 (-0.1482677E-01)
number of electron 1204.0000269 magnetization
augmentation part 53.9658204 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9225
0.9225
free energy = -0.227877764368E+04 energy without entropy= -0.227880104422E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.2945766E-02 (-0.7042346E-03)
number of electron 1204.0000269 magnetization
augmentation part 53.9653851 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3686
1.0402 1.6970
free energy = -0.227877469791E+04 energy without entropy= -0.227879810736E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.9686525E-03 (-0.5883659E-03)
number of electron 1204.0000269 magnetization
augmentation part 53.9643577 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2335
1.9051 0.8977 0.8977
free energy = -0.227877372926E+04 energy without entropy= -0.227879713797E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.1188093E-03 (-0.1268831E-03)
number of electron 1204.0000269 magnetization
augmentation part 53.9652260 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2759
2.2750 1.0368 1.0368 0.7551
free energy = -0.227877361045E+04 energy without entropy= -0.227879702089E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.5136253E-04 (-0.5866622E-04)
number of electron 1204.0000269 magnetization
augmentation part 53.9655400 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2439
2.3587 1.0625 1.0625 0.8679 0.8679
free energy = -0.227877355909E+04 energy without entropy= -0.227879697268E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.2525657E-04 (-0.7631258E-05)
number of electron 1204.0000269 magnetization
augmentation part 53.9653211 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2742
2.4396 1.0256 1.0256 1.2365 1.2365 0.6817
free energy = -0.227877353383E+04 energy without entropy= -0.227879694907E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) : 0.1942381E-04 (-0.5415251E-05)
number of electron 1204.0000269 magnetization
augmentation part 53.9654153 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2991
2.4879 1.7702 0.9436 0.9436 1.1811 0.9882 0.7792
free energy = -0.227877351441E+04 energy without entropy= -0.227879693183E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) : 0.9317402E-05 (-0.1105558E-05)
number of electron 1204.0000269 magnetization
augmentation part 53.9654153 magnetization
free energy = -0.227877350509E+04 energy without entropy= -0.227879692369E+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 -89.5398 2 -90.0287 3 -90.3338 4 -88.7240 5 -89.6978
6 -88.9568 7 -90.0542 8 -89.2965 9 -89.2982 10 -88.8828
11 -89.1110 12 -88.9089 13 -89.4510 14 -88.7598 15 -88.6392
16 -89.9156 17 -89.9695 18 -90.1861 19 -91.0583 20 -89.6479
21 -88.6986 22 -89.5350 23 -89.0620 24 -88.2229 25 -90.1698
26 -89.0922 27 -89.3431 28 -90.1184 29 -89.1470 30 -89.2185
31 -87.6899 32 -89.1754 33 -89.3790 34 -89.2150 35 -90.0437
36 -88.8899 37 -88.6010 38 -89.3569 39 -88.0557 40 -90.7083
41 -91.4202 42 -91.0036 43 -90.1685 44 -89.1013 45 -89.9232
46 -89.2575 47 -90.1584 48 -88.5961 49 -90.5343 50 -89.1972
51 -88.9302 52 -89.3568 53 -88.5865 54 -89.3957 55 -89.4998
56 -89.3189 57 -89.2881 58 -89.0251 59 -89.0819 60 -89.4431
61 -89.5158 62 -89.5322 63 -89.7682 64 -89.8322 65 -88.1103
66 -90.4573 67 -90.2389 68 -89.3470 69 -89.8584 70 -54.0765
71 -54.2890 72 -52.8903 73 -53.4577 74 -52.8863 75 -53.3577
76 -53.1194 77 -53.1078 78 -54.7753 79 -52.7663 80 -53.0068
81 -53.4017 82 -53.2775 83 -52.9460 84 -52.8824 85 -53.1290
86 -53.2396 87 -52.2710 88 -52.5041 89 -53.7055 90 -53.1147
91 -52.8209 92 -53.4298 93 -51.9705 94 -53.4193 95 -54.2367
96 -52.8987 97 -53.4506 98 -53.1523 99 -53.3984 100 -53.3068
101 -54.4121 102 -53.1852 103 -53.1445 104 -53.1822 105 -53.4176
106 -53.3799 107 -52.5975 108 -52.9079 109 -52.7466 110 -52.5726
111 -53.1678 112 -52.4481 113 -51.6524 114 -54.5840 115 -52.8716
116 -53.7788 117 -53.2096 118 -52.6754 119 -53.3851 120 -52.9106
121 -52.8295 122 -53.1881 123 -52.6930 124 -53.1682 125 -52.6651
126 -53.6349 127 -53.4165 128 -54.0851 129 -75.3343 130 -75.0607
131 -75.3288 132 -75.4560 133 -75.0841 134 -75.3987 135 -74.9146
136 -75.2435 137 -75.7301 138 -76.5156 139 -75.1981 140 -74.9592
141 -75.5844 142 -75.5723 143 -74.6320 144 -75.6905 145 -75.9977
146 -75.6707 147 -75.9996 148 -77.3155 149 -76.1034 150 -75.5698
151 -75.5525 152 -75.3588 153 -75.1534 154 -75.2394 155 -75.5706
156 -75.5521 157 -75.3003 158 -75.6506 159 -75.5967 160 -75.4604
161 -74.3830 162 -75.1902 163 -71.5056 164 -74.4313 165 -75.0035
166 -74.9994 167 -75.3414 168 -74.8557 169 -75.4240 170 -75.0388
171 -75.2616 172 -74.9140 173 -75.2973 174 -74.9910 175 -75.1862
176 -75.1702 177 -74.6825 178 -73.5730 179 -76.0802 180 -76.0181
181 -76.1224 182 -77.2886 183 -75.6726 184 -75.5649 185 -75.2397
186 -75.4361 187 -75.1181 188 -75.4052 189 -74.2206 190 -75.8619
191 -76.5183 192 -75.7465 193 -74.9080 194 -75.5139 195 -75.0401
196 -75.4200 197 -75.4890 198 -75.4392 199 -75.5264 200 -75.3907
201 -75.2913 202 -75.1409 203 -75.4981 204 -75.4306 205 -75.4558
206 -75.3777 207 -75.1874 208 -75.6469 209 -75.6125 210 -75.4101
211 -75.4427 212 -75.5358 213 -75.3887 214 -75.3449 215 -75.5523
216 -75.2179 217 -36.7913 218 -35.8475 219 -35.1835 220 -36.9928
221 -35.7934 222 -37.0837 223 -35.1850 224 -35.0684 225 -35.4865
226 -34.9523 227 -34.0353 228 -35.3142 229 -37.6341 230 -35.2537
231 -35.4568 232 -35.4431 233 -36.6702 234 -36.6534 235 -35.6298
236 -36.0374 237 -35.4394 238 -37.6699 239 -37.9939 240 -36.9430
241 -37.1918 242 -36.7262 243 -37.1007 244 -37.0398 245 -37.0447
246 -36.5943 247 -36.8304 248 -37.2431 249 -37.1032 250 -36.5918
251 -36.9106 252 -36.9401 253 -37.0967 254 -36.1931 255 -36.1431
256 -36.8912 257 -37.0127 258 -36.4558 259 -37.1637 260 -36.1464
261 -37.3603 262 -38.0938 263 -36.8803 264 -37.2582 265 -36.9970
266 -37.1218 267 -37.1783 268 -37.0274 269 -36.8767 270 -37.2349
271 -37.3218 272 -36.9659 273 -37.7462 274 -37.9505 275 -36.9890
276 -37.2027 277 -36.8374 278 -37.2433 279 -36.9737 280 -37.0675
281 -36.5203 282 -36.6377 283 -37.2631 284 -37.1006 285 -36.7638
286 -36.8320 287 -36.8552 288 -37.1190 289 -36.1691 290 -36.6193
291 -36.9072 292 -37.0131 293 -36.3630 294 -37.0925 295 -36.1783
296 -37.4217 297 -38.2417 298 -36.9193 299 -37.1275 300 -36.9398
301 -37.1269 302 -37.2914 303 -37.0305 304 -37.0336 305 -37.1896
306 -37.4298 307 -37.1748 308 -36.5825 309 -36.5672 310 -36.6779
311 -36.7967 312 -36.7320 313 -36.8163 314 -36.6086 315 -36.6180
316 -36.6715 317 -36.3501 318 -36.2191 319 -36.5296 320 -37.0722
321 -36.9836 322 -37.1595 323 -36.3493 324 -36.4503 325 -36.4224
326 -35.5869 327 -35.5668 328 -35.5531 329 -37.7335 330 -38.1108
331 -38.0713 332 -36.8704 333 -36.7266 334 -36.8427 335 -37.5851
336 -37.4567 337 -37.1997 338 -37.1362 339 -37.1409 340 -37.3083
341 -36.5011 342 -36.5879 343 -36.4646 344 -37.1806 345 -37.2293
346 -37.2573 347 -36.6751 348 -36.7017 349 -36.6505 350 -36.7130
351 -36.6248 352 -36.5605 353 -37.0249 354 -36.9655 355 -36.9362
356 -36.5612 357 -36.6598 358 -36.5099 359 -36.8682 360 -36.8874
361 -37.0295 362 -36.4464 363 -36.5448 364 -36.5186 365 -37.4127
366 -37.6103 367 -37.5478 368 -37.1474 369 -37.2219 370 -37.3346
371 -39.2303 372 -36.7116 373 -37.0248 374 -39.7726 375 -39.6189
376 -38.9656 377 -39.7557 378 -36.3507 379 -36.4982 380 -36.2096
E-fermi : 0.8317 XC(G=0): -7.1827 alpha+bet : -6.6242
Fermi energy: 0.8316763061
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6735 2.00000
2 -21.2333 2.00000
3 -20.6502 2.00000
4 -20.5234 2.00000
5 -20.5033 2.00000
6 -20.4019 2.00000
7 -20.3557 2.00000
8 -20.2481 2.00000
9 -20.2462 2.00000
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14 -20.1044 2.00000
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24 -19.7202 2.00000
25 -19.7000 2.00000
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27 -19.6680 2.00000
28 -19.6427 2.00000
29 -19.6320 2.00000
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32 -19.5735 2.00000
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99 -12.6340 2.00000
100 -12.5657 2.00000
101 -12.5363 2.00000
102 -12.4955 2.00000
103 -12.4762 2.00000
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106 -12.3851 2.00000
107 -12.3513 2.00000
108 -12.3242 2.00000
109 -12.3021 2.00000
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111 -12.2456 2.00000
112 -12.2325 2.00000
113 -12.2105 2.00000
114 -12.1562 2.00000
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124 -11.9233 2.00000
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148 -10.6468 2.00000
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153 -10.0710 2.00000
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155 -9.8454 2.00000
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160 -9.5000 2.00000
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167 -9.1968 2.00000
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170 -9.0081 2.00000
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320 -4.8514 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1004.60753 1004.60753 1004.60753
Ewald -5154.52330 -8280.43515 -5025.86847 652.80284 -1726.34594 935.64660
Hartree 13041.21937 10467.01917 12467.90254 419.05618 -1727.01764 449.73646
E(xc) -4963.79435 -4965.15256 -4962.47008 1.44547 0.60351 1.37965
Local -22835.06971-17174.72370-22313.26321 -1037.93457 3505.66459 -1311.02071
n-local -579.72583 -582.00092 -546.09557 -12.20457 -3.96964 6.63125
augment 254.79887 256.22506 246.22172 0.63033 -2.25342 -5.04564
Kinetic 19029.43206 19088.83586 18892.19270 -20.41065 -36.96716 -104.24500
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -203.0553577 -185.6247167 -236.7728497 3.3850412 9.7142888 -26.9173936
in kB -64.1751069 -58.6661990 -74.8314307 1.0698333 3.0701752 -8.5071708
external PRESSURE = -65.8909122 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5069.42
direct lattice vectors reciprocal lattice vectors
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-.576E+02 0.478E+02 0.105E+02 0.638E+02 -.522E+02 -.131E+02 -.624E+01 0.440E+01 0.258E+01 -.196E-03 0.548E-04 -.143E-03
0.369E+02 -.319E+02 0.123E+02 -.408E+02 0.361E+02 -.119E+02 0.385E+01 -.415E+01 -.389E+00 -.367E-03 -.194E-02 -.294E-03
-.206E+02 -.310E+01 0.601E+02 0.236E+02 0.399E+01 -.646E+02 -.308E+01 -.905E+00 0.446E+01 -.554E-03 -.136E-02 -.475E-03
0.186E+02 0.429E+02 0.101E+02 -.214E+02 -.479E+02 -.112E+02 0.280E+01 0.497E+01 0.103E+01 -.773E-03 -.838E-03 -.682E-03
-----------------------------------------------------------------------------------------------
-.156E+02 0.187E+02 0.271E+02 0.103E-12 -.139E-11 0.191E-11 0.156E+02 -.188E+02 -.271E+02 0.423E-01 0.380E-01 0.345E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68272 1.49028 17.06890 -0.011770 0.032538 -0.001913
4.51164 1.48140 6.58867 0.010758 0.004073 -0.018495
16.87636 4.75152 0.68336 0.010204 0.016257 -0.011549
5.33420 4.14152 5.05382 0.012356 -0.000661 0.011364
1.70132 1.82295 9.00869 -0.020583 0.015988 0.043021
4.81974 1.80289 13.45385 0.016244 0.040166 -0.019037
1.63844 4.69030 10.61074 0.015338 -0.009156 -0.003851
4.62722 4.63690 11.99389 0.019430 0.017191 0.026323
0.30357 7.92676 17.00317 -0.024388 -0.021744 0.016820
4.34523 7.16796 6.14860 0.005781 -0.004505 -0.014928
1.16493 10.28312 2.22995 -0.005310 0.002837 -0.007118
4.20873 9.53642 3.75941 0.000068 -0.042408 0.024735
1.47794 6.47858 7.93815 -0.011142 0.008558 0.033524
4.95303 6.87119 14.42614 0.001147 -0.034846 -0.028568
5.07781 10.02547 13.85910 -0.017803 -0.051635 -0.001520
1.38434 13.31742 0.05226 -0.019676 0.006287 0.021237
4.49213 13.84198 7.05345 -0.011065 0.001878 -0.014557
1.68684 15.96288 2.19425 -0.000923 0.007033 -0.015540
4.13480 16.06135 4.65342 -0.031838 0.019616 0.031158
1.47541 14.66633 7.97781 -0.011298 0.026977 0.003492
4.43422 13.08659 14.78889 -0.054775 0.008443 -0.048801
1.61110 16.26616 10.72294 -0.016944 0.010059 -0.001826
4.64800 15.94367 12.37670 -0.001431 0.047433 -0.006940
6.90350 2.11387 15.70014 0.029689 0.032573 -0.011241
9.98307 1.60396 6.53811 -0.011839 0.005951 -0.020847
7.06156 5.26033 2.94369 -0.000696 0.027505 -0.011064
9.74884 4.07916 4.27738 -0.016404 0.011493 0.023875
7.27060 1.46243 8.43454 0.012441 0.026848 0.035141
9.87627 2.04856 14.62314 0.003100 0.088033 -0.089888
7.52064 4.35830 9.99231 0.079612 -0.006096 0.056467
9.80557 4.39430 12.43723 -0.108198 0.184415 0.210114
7.22634 7.03769 0.33001 0.021145 -0.023576 0.003834
9.98841 7.38402 5.65723 -0.000267 0.001434 0.010401
6.98993 9.93865 2.01413 -0.003418 -0.152030 0.059423
9.74368 10.21911 3.88907 0.004513 -0.057103 0.012560
7.65170 6.88998 7.90167 0.012925 -0.005424 0.033146
7.64040 11.22861 11.32076 -0.019445 -0.022351 -0.023279
10.27049 11.42755 12.86934 -0.008743 -0.073117 -0.048035
7.19162 12.24923 16.60760 -0.071705 -0.028198 -0.012496
10.24623 13.31178 6.58714 0.007193 0.029704 -0.005284
7.11732 16.04805 3.33026 -0.009257 -0.010989 0.062924
9.99042 16.06203 4.70078 0.039444 0.017970 0.037894
7.47249 13.71022 8.62000 0.001462 0.015753 0.019424
10.23032 13.85471 14.77420 0.058037 0.065021 -0.059168
7.35959 16.21922 10.60307 0.006219 0.022460 -0.020364
9.58640 16.58643 13.02177 -0.010826 0.073473 -0.000513
12.33903 1.15888 16.72008 -0.007059 0.015796 -0.012453
15.96941 1.31753 7.53078 -0.021546 -0.009423 0.015541
14.07076 3.27151 1.48675 -0.020198 -0.000762 -0.001887
15.38723 3.00573 4.65463 0.004593 0.014408 0.017769
12.91547 1.80851 8.96579 -0.005062 0.025145 0.033195
15.45853 0.15191 15.58020 0.001884 -0.028122 -0.008609
13.02748 3.88642 11.43584 -0.043842 0.014199 0.012373
15.90075 5.04125 12.27025 -0.017348 -0.006162 -0.014494
13.26547 8.06217 16.96646 -0.007832 -0.019547 -0.008714
16.99757 5.54465 5.57804 0.004075 0.014293 0.020899
12.13674 10.60747 1.53613 0.010829 -0.036507 -0.019051
16.79689 10.35496 5.16449 -0.013385 0.026996 0.006323
15.29521 8.21120 14.39284 -0.010538 -0.012841 -0.002884
12.35948 12.20020 11.09872 0.025586 0.027802 -0.026395
14.93035 11.32339 12.93790 0.018888 -0.014894 0.025093
12.63058 13.63978 16.83003 0.040661 -0.017459 0.024817
16.03831 13.13718 6.79787 0.002033 -0.001227 -0.003579
11.95427 16.34229 2.01727 0.019145 0.015348 -0.001668
14.35978 13.48257 4.31003 0.007910 0.003260 -0.002134
13.17821 13.32115 8.49255 0.015685 0.032172 0.008876
15.66563 13.34559 15.27413 0.003780 0.000590 -0.021394
13.63895 15.85007 10.68192 0.002474 -0.004496 -0.013694
16.18722 16.03155 12.73989 0.002159 -0.019995 0.006980
1.37068 0.57327 1.55525 0.001600 -0.021906 -0.006548
0.90786 3.43503 0.01508 -0.023019 -0.008646 0.005037
4.03803 5.45865 5.37804 0.014223 0.003428 -0.000814
3.22667 2.15900 7.87235 0.002471 -0.018434 0.010558
5.82189 5.04904 10.58451 -0.016511 -0.065491 -0.010371
17.04886 9.16432 1.25453 0.019812 -0.011374 -0.004631
2.78294 9.25648 2.49480 0.014199 0.050435 -0.001739
2.83001 7.60748 7.26864 -0.003309 -0.032674 -0.004141
17.14384 8.43453 9.18287 -0.013985 -0.031383 0.002006
3.99203 11.61520 13.55841 0.022599 -0.005383 0.017187
6.44894 10.17063 12.44472 -0.008174 0.005916 0.000410
16.95505 8.55178 15.27710 -0.003534 -0.053008 -0.000057
1.45365 12.09127 1.55712 0.009432 -0.007224 -0.008355
4.82539 14.88146 14.00155 0.008281 -0.008905 -0.000518
3.14661 15.40804 11.37083 0.012060 0.050940 -0.007377
3.05173 13.04531 16.25038 0.011076 0.024201 0.004147
10.49285 5.78953 4.71817 -0.016564 0.003978 0.007668
11.52624 4.98454 11.73256 0.062674 -0.071319 -0.037888
8.56550 2.93849 15.59946 -0.003774 -0.093452 0.030203
10.16078 11.51519 5.56949 0.004945 -0.001625 -0.013257
5.82433 7.31674 7.40103 -0.009684 -0.033721 -0.002690
6.51164 6.78393 15.63610 -0.023955 0.040900 0.004846
6.89994 12.32325 9.86621 0.021880 0.025409 0.012393
8.82550 12.94422 15.55336 -0.005678 -0.021338 -0.050028
15.85248 1.44677 5.61572 0.015314 0.039268 -0.004553
15.29798 2.55587 2.73658 0.004652 0.060169 -0.003952
14.67729 2.33435 8.42637 0.014672 -0.061212 0.014965
11.66012 2.03021 7.42420 -0.002067 -0.041051 -0.019349
12.71309 0.12939 9.91378 0.018666 -0.001391 -0.002736
15.40685 6.36643 13.67865 0.001430 0.014682 -0.010760
13.58153 0.37083 15.54850 0.016662 0.027546 0.019933
11.77098 7.02594 7.69540 -0.008316 -0.011907 -0.005179
14.68956 9.44654 13.05992 0.002493 0.029882 0.013853
11.79632 11.99554 0.26232 0.007458 0.009384 0.000239
15.59878 14.34134 5.45558 0.023631 -0.056559 -0.007264
12.64946 14.72112 1.28443 -0.009949 0.016864 -0.019842
16.40794 14.45646 13.83149 -0.014329 0.020405 0.011474
6.81401 4.18542 6.15136 -0.050092 0.005352 0.019589
3.48176 2.12792 14.69156 -0.009834 -0.039245 -0.054293
3.44277 6.42602 15.42414 -0.013819 0.047862 -0.042129
4.72648 9.84989 15.72566 -0.025703 0.003901 -0.032939
1.39189 15.89494 6.58247 -0.020601 -0.029236 0.006698
7.10050 6.85989 3.85801 0.000426 -0.023020 0.018969
7.65755 10.53354 15.87040 0.052959 0.050054 -0.007097
7.42085 15.92897 1.54759 0.015836 -0.031457 -0.028438
15.57571 16.80766 8.07444 -0.018362 0.042693 0.006661
13.08157 4.77384 1.85834 -0.003009 -0.039438 -0.019105
15.91329 16.08251 16.83122 0.030798 0.030121 -0.010001
13.35508 2.61818 12.77060 0.019389 0.008308 -0.009517
0.56372 6.62442 4.23987 -0.031603 -0.050533 -0.008999
15.20068 9.43818 4.87926 0.000843 0.064616 0.034783
11.05760 13.53899 10.78011 -0.007488 -0.035754 0.042640
15.24293 13.08561 2.70435 -0.028008 -0.015368 0.016811
12.85719 15.34382 12.30486 -0.038313 -0.006955 -0.029215
4.42585 12.01591 6.75400 -0.002684 0.028979 -0.019175
8.14827 8.25160 9.06247 0.000545 -0.054116 0.029209
13.25795 17.11274 3.11427 0.021728 -0.054457 -0.036067
13.76114 3.79614 5.12015 0.022199 -0.033513 0.033514
11.41439 6.93786 15.35914 0.045748 0.025138 -0.008433
4.67455 2.63846 5.41528 0.008741 0.012894 0.013474
5.78849 4.29730 3.44705 0.002808 0.030419 0.023149
0.36452 1.70799 8.04967 0.014974 -0.008181 0.023026
1.82630 0.52281 10.02892 -0.022648 0.004379 -0.018136
4.78323 3.03269 12.35702 -0.003560 -0.025792 0.049039
1.53378 3.16261 9.99248 0.013484 -0.032837 -0.032066
4.98774 5.64458 13.25888 -0.021569 0.020920 -0.001322
2.99362 4.83387 11.55263 -0.016783 -0.030327 -0.022758
16.33090 1.40362 16.31766 0.006710 -0.057259 0.002113
16.82602 6.29801 0.09905 0.028204 0.014594 0.013308
4.33048 8.31448 4.90475 -0.009077 0.003025 -0.008140
5.63950 9.74290 2.97609 0.028443 -0.001946 -0.022867
0.96559 5.38633 6.79830 -0.017442 0.033633 -0.007693
1.87588 5.72029 9.33651 -0.020122 -0.022382 -0.029634
4.79102 8.32829 13.59360 0.024735 0.042762 0.035172
0.09798 7.39147 8.20378 0.028142 0.016378 0.009003
4.29535 14.73220 5.61853 0.005159 0.024084 0.026516
1.66088 14.82717 0.95455 -0.000136 -0.029307 0.010975
4.09404 0.13652 5.64772 0.029476 0.013524 -0.003724
5.63036 16.13944 3.84850 0.046581 -0.000640 -0.007505
3.01836 15.98874 3.38657 0.017034 0.001029 0.019319
3.09977 14.16687 7.95644 0.001935 -0.010899 -0.018460
0.24899 13.54264 7.69593 0.009771 0.025463 -0.018043
1.13341 15.26302 9.47428 0.012987 0.023128 -0.021335
4.58704 0.32313 12.77140 0.007901 -0.009933 0.007910
5.94003 15.80025 11.31392 -0.008692 0.032368 0.002168
17.02823 13.22698 16.34648 0.003418 0.011939 0.003818
9.67470 2.90024 5.50095 0.012871 -0.011357 -0.016519
8.39959 4.31678 3.33921 0.002927 0.030288 0.020130
8.64899 1.35458 7.49286 -0.005503 0.012005 0.001504
5.94442 1.24311 7.42641 -0.015241 0.016200 0.000289
7.25400 0.30370 9.60920 0.010316 -0.012280 -0.001749
10.18661 2.88664 13.23562 -0.011965 -0.071776 0.066804
7.22598 2.91684 9.18043 0.008736 -0.030377 -0.008727
9.18245 5.41797 13.46478 0.107743 -0.189715 -0.149868
8.75155 4.13357 11.06358 -0.091551 -0.013180 -0.121897
6.28465 1.80333 14.19839 -0.042811 -0.008519 -0.034135
6.88119 5.71335 1.34667 0.010439 0.042558 0.026693
9.85251 8.73602 4.68022 0.000696 0.013069 0.005050
7.04124 8.46719 1.17102 -0.005058 0.064967 0.026023
10.92391 10.39279 2.69592 0.008686 -0.004285 -0.014575
8.29195 10.15323 3.09569 -0.019834 -0.019147 -0.025254
8.66980 7.01446 6.58463 0.017153 0.002077 -0.011654
7.88011 5.47024 8.76638 -0.018632 0.042528 -0.020083
10.14053 10.09770 13.82801 0.009228 0.196683 0.010165
10.87137 12.68589 13.72891 -0.053371 0.037482 0.047259
11.34462 11.01189 11.66158 -0.030299 0.073717 0.036639
8.81967 11.93054 12.26049 0.045364 -0.027284 0.030825
8.85724 6.96255 0.05618 -0.054292 0.043423 0.070571
6.88126 11.25109 1.08838 0.003503 0.032964 -0.047214
10.28285 14.68760 5.57098 -0.011992 0.013684 0.007023
10.20215 0.20610 5.57503 -0.020205 -0.012661 -0.004127
10.69907 16.10924 3.18726 -0.009660 -0.001418 0.022111
8.31817 16.00953 4.36525 -0.029364 0.003445 -0.019989
8.84034 13.43877 7.58777 -0.001970 0.013338 0.003574
6.02922 14.09364 7.74478 -0.010176 -0.018042 0.002744
9.79814 15.17215 13.84141 0.019509 -0.100694 0.087521
7.83485 14.99961 9.58587 -0.037676 0.000083 -0.006745
9.35861 0.53249 14.15126 0.027847 -0.046594 -0.052712
8.42211 16.45156 11.84481 0.007687 -0.010548 0.007981
5.80660 12.71598 15.63367 0.093848 -0.019480 0.050142
11.65212 0.19046 0.75922 0.021598 -0.028530 0.013888
13.23789 2.29824 0.49064 -0.015073 -0.006953 0.005780
16.61781 4.10298 4.87340 -0.022581 0.013292 0.020175
12.64320 3.05753 10.03839 0.009016 -0.055376 -0.019042
0.21303 5.13772 11.39225 0.008363 -0.032443 -0.013542
14.52845 4.75605 11.34546 0.026818 -0.020341 0.027868
11.18445 1.81370 15.73097 0.032209 -0.037593 0.028162
14.28769 7.48827 0.97739 -0.035043 0.030280 0.002751
12.46753 9.30193 0.54474 0.002366 0.038944 0.017326
16.44584 11.73328 6.02709 -0.005845 0.016445 -0.004644
0.42568 10.60540 3.71593 -0.008880 0.006448 0.010500
15.61559 6.16569 6.23384 0.007145 -0.041248 -0.037656
11.23311 7.83371 6.64898 -0.022335 -0.036551 -0.020971
15.29324 11.94680 14.44187 0.000804 0.022833 -0.017810
16.28431 11.61059 12.01233 -0.018011 -0.017895 0.039907
13.67229 12.10471 12.14576 -0.008804 -0.018619 0.009132
14.13566 8.39853 15.60300 -0.014604 -0.008635 0.002017
12.21555 6.86793 16.55239 0.009717 0.063052 0.014208
14.59334 13.00510 7.66246 0.014671 0.006964 -0.001260
11.74869 13.40453 7.50078 -0.013065 -0.000134 -0.006016
12.97655 12.05025 9.54806 -0.009485 0.060253 0.027867
13.53237 14.67836 9.42775 -0.016285 -0.003632 0.002998
15.89246 17.16979 13.95821 0.004281 -0.051134 0.007285
0.49140 16.32218 11.96068 0.010536 -0.002381 -0.013453
15.16725 16.08716 11.40270 -0.012298 -0.008484 -0.002513
14.21762 13.58427 16.15419 -0.018940 0.001158 0.009992
11.57173 14.25747 15.70901 -0.082576 -0.044158 -0.054117
16.92906 4.83002 2.16387 -0.001746 -0.000412 -0.015731
1.64094 0.97690 16.06731 -0.001790 0.029083 0.006818
3.93592 10.79553 4.48954 0.015813 -0.057890 -0.004043
0.21545 8.04896 10.19181 0.005018 0.015146 -0.022705
1.76037 7.67622 17.04677 -0.015018 -0.006542 -0.000965
16.11157 8.81545 9.16771 0.031673 -0.034654 -0.013337
6.99616 0.81446 16.45062 0.000158 0.037612 -0.016569
5.93671 2.98101 16.45362 0.013703 -0.027492 -0.005809
10.72508 3.44253 3.33924 -0.010802 0.028224 0.020391
8.36646 10.16371 10.58604 -0.020447 0.033219 0.000770
7.05459 13.42920 0.41585 0.007101 -0.071000 -0.009384
10.80060 16.95418 12.27449 -0.018035 -0.026325 0.018166
15.38608 4.15122 0.46706 0.004854 0.006979 0.004005
16.12680 3.82485 13.10961 -0.007403 0.049600 -0.005097
0.60733 9.59378 6.01790 -0.011491 0.038398 -0.006513
13.35323 10.81704 2.36515 -0.009305 -0.006317 -0.011225
12.16201 7.69663 8.47579 -0.003000 -0.029530 -0.006207
12.60353 6.40458 7.31899 -0.016867 0.033079 -0.000090
13.17358 14.36961 4.11975 0.013258 -0.022803 0.001515
0.55555 15.61522 3.09831 0.013185 0.012096 -0.010416
13.81581 12.22765 4.91151 0.010961 0.044459 -0.010492
0.91732 1.02314 2.46111 0.002423 -0.030161 -0.001577
1.87546 3.66282 0.50381 -0.018373 -0.013333 -0.005756
3.26945 4.99232 6.01763 0.003182 0.029608 0.001179
2.81243 3.01956 7.30740 -0.006665 -0.018434 -0.002546
6.00771 6.13351 10.70403 0.007417 -0.026995 0.004248
16.24382 9.83304 0.89944 0.002218 -0.030028 -0.003564
2.42508 8.21701 2.61975 -0.010410 0.023099 0.001806
2.24840 8.34042 6.67572 -0.006017 -0.026615 0.000846
2.91739 11.41180 13.72251 0.017854 0.010691 -0.001482
5.81851 9.66025 11.67991 0.006139 0.011456 -0.005579
0.61067 8.22371 14.59325 -0.014368 0.014758 0.012896
0.86179 12.65394 2.30222 -0.006086 -0.024123 0.005545
5.90162 14.95469 14.25662 -0.015972 0.000567 0.001320
2.72163 14.53565 11.90426 -0.006550 0.035998 0.001692
3.11222 11.94638 16.40323 -0.003057 0.015722 0.002424
10.76245 6.13312 3.69769 -0.010685 -0.024693 0.005707
11.32198 5.52061 10.78690 0.002745 -0.028937 0.009385
8.46628 3.92509 15.09773 0.003297 -0.015430 -0.023176
11.21055 11.17585 5.67870 0.002438 0.021468 0.003602
5.87581 8.42193 7.51261 0.001277 -0.023040 0.003159
6.82925 5.72900 15.49320 0.006522 0.017007 -0.001129
6.43845 11.51848 9.25679 0.005737 0.042623 -0.007625
9.40451 12.00755 15.66407 0.004935 0.019552 -0.005896
16.82320 1.09817 5.21464 -0.011901 0.017192 0.001576
15.22266 1.46166 2.66948 -0.003054 0.006650 -0.000394
14.58643 3.36187 8.03460 0.001830 -0.028923 -0.007282
12.35139 1.82787 6.57994 -0.007159 0.007626 0.017702
11.97205 16.81102 9.30303 0.002854 0.029056 -0.003423
15.92289 5.86298 14.52376 0.000525 0.028676 -0.002904
13.37001 0.90867 14.60777 0.003096 -0.016982 0.008063
13.59773 9.25857 13.06210 0.017174 0.016801 0.002483
11.59298 11.41827 16.48994 0.005836 0.029170 0.003612
15.16159 15.25788 5.87419 0.000026 -0.038261 0.009075
12.41212 13.96214 2.05159 -0.006560 0.029433 0.008149
16.70302 13.63261 13.15262 -0.002700 0.034590 -0.006862
2.37699 1.04694 1.51403 -0.002629 -0.023588 0.002188
1.05984 3.66706 16.09304 -0.004723 -0.018724 0.008248
3.53155 5.65321 4.41622 0.012170 -0.013187 0.014092
3.93584 2.62894 8.58487 -0.000481 -0.017185 -0.009858
5.23431 4.96854 9.64810 0.006148 0.004913 0.018442
16.57312 8.57875 2.06311 0.007878 0.027699 0.001110
3.27700 9.25980 1.50207 -0.006981 -0.000561 0.021528
3.21429 8.19533 8.12337 -0.002137 -0.033354 -0.011202
4.08717 11.97586 12.52004 0.004158 -0.017559 0.009092
7.17406 9.37260 12.70475 0.012493 0.015138 -0.007220
17.04802 9.65291 15.35424 -0.001413 -0.026786 0.006971
2.49975 12.28559 1.87509 -0.007668 -0.010706 -0.000643
4.34131 15.55455 14.74012 -0.011748 -0.026434 0.007801
3.59062 14.97151 10.45657 0.000955 0.025956 0.011475
3.69801 13.43406 17.06696 -0.006510 -0.026727 -0.009948
11.47071 5.54249 5.17715 -0.013907 0.019661 0.003518
11.79690 5.77447 12.45678 0.000454 -0.026750 0.006172
8.90410 3.11839 16.63470 -0.001010 -0.017679 -0.029758
9.62310 10.91119 6.32572 -0.003430 0.027276 0.014035
5.29555 7.00913 8.32869 -0.000825 0.016704 -0.012865
7.29701 7.34156 15.08697 0.000066 -0.028629 0.012467
6.03466 12.88202 10.27963 0.002935 -0.023147 0.000684
8.29233 12.76457 14.59177 0.001134 -0.002918 0.012389
15.12715 0.65775 5.33696 0.000629 0.036352 -0.009707
16.31532 2.79148 2.37456 -0.020627 -0.012191 0.000905
15.12765 2.47996 9.42974 -0.005166 -0.004929 -0.015120
11.59756 3.13805 7.43488 -0.001491 -0.013905 -0.005844
12.11346 0.48563 10.77642 0.011044 -0.018838 -0.003595
14.35919 6.00584 13.77167 0.005042 0.015824 -0.003662
13.21984 16.57538 15.35812 -0.004393 0.029155 -0.003053
15.03994 9.06384 12.08324 -0.000714 0.031205 0.010716
10.81520 12.44000 0.53203 0.012248 -0.026742 0.002829
16.47872 14.62886 4.85900 -0.021062 -0.019189 0.012408
13.72367 14.91988 1.46210 -0.019988 -0.008788 -0.008898
0.21749 14.77120 14.29031 -0.014913 -0.016955 -0.000597
6.49313 4.21611 7.19917 0.012370 -0.002638 -0.016194
7.38193 3.25800 6.01600 0.014616 0.021017 0.002093
7.49560 5.02541 5.98521 -0.001979 -0.024184 -0.002136
3.58193 3.14195 15.10595 0.005285 -0.021815 0.003788
2.49070 2.03674 14.22288 0.019920 0.006839 0.012389
3.53639 1.40769 15.51879 0.003146 0.027633 -0.003353
3.34749 7.07820 16.29991 0.004151 -0.026501 -0.008437
2.51643 6.47810 14.83166 0.019038 -0.003706 0.014219
3.56625 5.39251 15.78600 0.006741 0.025122 0.001099
5.16458 8.95649 16.18538 0.009530 0.027392 0.002151
4.92275 10.71140 16.36616 0.006320 -0.023727 -0.005586
3.63057 9.68484 15.68589 0.028679 0.009534 -0.001128
0.39236 16.29487 6.39534 0.023204 -0.023248 0.007975
2.07166 16.73844 6.74909 0.003267 -0.033796 0.005475
1.70303 15.37018 5.66543 0.000350 0.022549 0.011324
6.23583 7.45780 3.55221 0.009148 -0.029480 -0.000012
7.08600 6.76954 4.94700 0.001300 0.001491 -0.021360
7.98979 7.44276 3.57981 -0.011450 -0.032533 -0.001223
6.97395 9.73336 16.14634 -0.000358 0.040494 0.008179
7.77848 10.55766 14.77937 -0.006671 0.007839 0.023776
8.63961 10.24332 16.27989 -0.027974 0.029002 -0.008356
7.24136 14.86865 1.20852 0.002983 0.072008 0.016202
6.73279 16.58052 0.98949 -0.002809 -0.021031 0.003641
8.46225 16.19595 1.32146 -0.023755 -0.014058 0.006958
16.18752 15.99546 7.68159 -0.002476 0.045656 -0.003184
15.68413 16.77535 9.16970 0.002196 0.010316 -0.026002
14.52473 16.57873 7.84057 0.024363 0.019080 0.000405
12.24604 4.43097 2.49366 0.019072 0.015937 -0.013456
13.63873 5.56068 2.38249 0.003506 -0.043134 -0.010285
12.65259 5.20263 0.93851 0.012058 -0.023224 0.010756
16.97513 15.80851 16.79473 -0.029396 0.012649 -0.003563
15.30707 15.17644 16.85672 -0.005947 0.034621 -0.016135
15.75162 16.59118 0.64810 0.000166 -0.021854 -0.011106
14.27941 2.05248 12.57658 -0.014745 0.027595 0.001868
13.45439 3.10830 13.75200 -0.001612 -0.019085 -0.011166
12.50432 1.92547 12.82533 0.003873 0.030630 -0.004473
0.94120 7.57406 4.64560 -0.003875 -0.036955 0.012017
1.39517 6.11230 3.73325 -0.006620 0.021527 0.007384
16.94780 6.85926 3.48650 0.012491 -0.014070 0.015726
14.57963 9.95485 4.13159 0.009956 -0.022258 0.007463
15.36744 8.40798 4.53525 0.014261 0.029668 -0.003666
14.61974 9.38267 5.81334 0.014488 0.005016 -0.019317
11.35913 14.44568 10.25405 0.012597 -0.037583 0.001032
10.39571 12.97977 10.09589 0.009516 0.021799 0.004514
10.44611 13.82554 11.63919 0.017617 -0.017497 -0.016876
15.70038 13.98541 2.26601 0.001253 -0.025072 -0.000199
16.04807 12.37315 2.93398 -0.001477 0.027394 -0.002482
14.59964 12.61444 1.95129 0.008502 0.025227 0.013572
13.41740 14.49013 12.71406 0.001445 0.031185 -0.009018
13.03149 16.20656 12.96786 0.000297 -0.029601 -0.000755
11.80040 15.10481 12.34904 0.022551 0.016513 -0.005340
3.47339 11.70825 6.30281 0.023674 0.030001 0.007869
5.24532 11.65551 6.11738 -0.015769 0.032362 0.013591
4.50574 11.51460 7.73265 0.000932 0.039088 -0.015286
9.17864 8.10485 9.42122 -0.021345 0.004783 -0.009876
8.09697 9.24051 8.58348 -0.004830 -0.044590 -0.010507
7.49757 8.26811 9.94903 0.011321 -0.000940 -0.017788
13.35726 16.52900 4.04010 -0.001699 0.023744 -0.013861
14.23741 17.11157 2.61631 -0.021683 0.004921 0.007727
12.98489 0.90836 3.38203 -0.006719 -0.029215 -0.003466
13.68578 3.97057 6.20042 0.001607 -0.008971 -0.022676
13.68709 4.77916 4.63358 -0.001500 -0.023585 -0.005834
12.90198 3.18548 4.80262 0.011962 0.023242 0.003336
15.82216 6.71789 7.02121 0.015429 0.006621 0.011079
11.01336 6.36376 8.15228 0.008764 0.036957 -0.010945
0.67498 9.27208 8.95392 0.004269 -0.043050 -0.014047
16.12386 11.92307 11.10724 -0.010304 0.001969 -0.009343
10.12426 9.22231 13.41068 0.004672 -0.043982 -0.050576
9.13489 6.47068 16.41540 0.002311 -0.030195 -0.044327
15.03380 6.95715 0.63816 -0.004739 -0.004641 -0.012633
10.67464 7.75003 15.43733 -0.003265 -0.035979 0.001269
12.04789 7.12276 14.47376 -0.020113 -0.014480 0.024508
10.89459 5.98156 15.20447 -0.005131 0.032334 0.003900
-----------------------------------------------------------------------------------
total drift: 0.020361 -0.035108 0.068377
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2278.7735050919 eV
energy without entropy= -2278.7969236935 energy(sigma->0) = -2278.78131129
d Force = 0.6100947E-01[ 0.967E-03, 0.121E+00] d Energy = 0.6063711E-01 0.372E-03
d Force = 0.3239698E+02[ 0.322E+02, 0.326E+02] d Ewald = 0.3239656E+02 0.417E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 4 -------------------------------------------
--------------------------------------- Iteration 4( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.5214617E-02 (-0.4515102E+00)
number of electron 1204.0000262 magnetization
augmentation part 54.0015782 magnetization
free energy = -0.227876829979E+04 energy without entropy= -0.227879219078E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.9189077E-02 (-0.1401184E-01)
number of electron 1204.0000262 magnetization
augmentation part 53.9934191 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9975
0.9975
free energy = -0.227877748887E+04 energy without entropy= -0.227880135260E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.2484561E-02 (-0.5222088E-03)
number of electron 1204.0000262 magnetization
augmentation part 53.9952561 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4130
1.0151 1.8109
free energy = -0.227877500431E+04 energy without entropy= -0.227879928652E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.8475680E-03 (-0.4329327E-03)
number of electron 1204.0000262 magnetization
augmentation part 53.9961798 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2308
1.8854 0.9035 0.9035
free energy = -0.227877415674E+04 energy without entropy= -0.227879935186E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.1175014E-03 (-0.1193511E-03)
number of electron 1204.0000262 magnetization
augmentation part 53.9953829 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1823
2.0405 1.0000 1.0000 0.6888
free energy = -0.227877403924E+04 energy without entropy= -0.227879965629E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.1355393E-03 (-0.3859862E-04)
number of electron 1204.0000262 magnetization
augmentation part 53.9953416 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2092
2.2922 1.0842 1.0842 0.7927 0.7927
free energy = -0.227877390370E+04 energy without entropy= -0.227880010595E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.1657262E-03 (-0.9097189E-05)
number of electron 1204.0000262 magnetization
augmentation part 53.9952390 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1772
2.3309 1.1190 1.1190 0.9219 0.9219 0.6507
free energy = -0.227877373797E+04 energy without entropy= -0.227880090645E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.2918894E-04 (-0.8842881E-05)
number of electron 1204.0000262 magnetization
augmentation part 53.9952442 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0194
2.3029 1.1254 1.1254 0.9572 0.9572 0.6170 0.0505
free energy = -0.227877376716E+04 energy without entropy= -0.227880079117E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.6478862E-05 (-0.4194091E-06)
number of electron 1204.0000262 magnetization
augmentation part 53.9952442 magnetization
free energy = -0.227877377364E+04 energy without entropy= -0.227880070713E+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 -89.5455 2 -90.0221 3 -90.3395 4 -88.7269 5 -89.6894
6 -88.9611 7 -90.0575 8 -89.3161 9 -89.3030 10 -88.8851
11 -89.1088 12 -88.9034 13 -89.4472 14 -88.7746 15 -88.6349
16 -89.9082 17 -89.9596 18 -90.1834 19 -91.0466 20 -89.6372
21 -88.6933 22 -89.5250 23 -89.0513 24 -88.2322 25 -90.1668
26 -89.0964 27 -89.3498 28 -90.1134 29 -89.1667 30 -89.2203
31 -87.7201 32 -89.1854 33 -89.3809 34 -89.1749 35 -90.0303
36 -88.8848 37 -88.5936 38 -89.3174 39 -87.9816 40 -90.6975
41 -91.3825 42 -90.9881 43 -90.1572 44 -89.0250 45 -89.9179
46 -89.2575 47 -90.1478 48 -88.5936 49 -90.5342 50 -89.1958
51 -88.9236 52 -89.3512 53 -88.6087 54 -89.4029 55 -89.5049
56 -89.3116 57 -89.2683 58 -89.0222 59 -89.0909 60 -89.4366
61 -89.5163 62 -89.5183 63 -89.7657 64 -89.8171 65 -88.0999
66 -90.4496 67 -90.2339 68 -89.3460 69 -89.8506 70 -54.0753
71 -54.2998 72 -52.8915 73 -53.4402 74 -52.8853 75 -53.3566
76 -53.1094 77 -53.1006 78 -54.7715 79 -52.7625 80 -52.9995
81 -53.4000 82 -53.2717 83 -52.9341 84 -52.8663 85 -53.1114
86 -53.2440 87 -52.2984 88 -52.5309 89 -53.6898 90 -53.1041
91 -52.8276 92 -53.4174 93 -51.8813 94 -53.4156 95 -54.2305
96 -52.8926 97 -53.4372 98 -53.1470 99 -53.4102 100 -53.2937
101 -54.4119 102 -53.1943 103 -53.1212 104 -53.1747 105 -53.4021
106 -53.3717 107 -52.5912 108 -52.9000 109 -52.7457 110 -52.5515
111 -53.1590 112 -52.4519 113 -51.6080 114 -54.5472 115 -52.8726
116 -53.7844 117 -53.1980 118 -52.6836 119 -53.3762 120 -52.9037
121 -52.8100 122 -53.1739 123 -52.6788 124 -53.1640 125 -52.6659
126 -53.6210 127 -53.4102 128 -54.1229 129 -75.3527 130 -75.0604
131 -75.3136 132 -75.4684 133 -75.1208 134 -75.4257 135 -74.9551
136 -75.2430 137 -75.7354 138 -76.5452 139 -75.2182 140 -74.9400
141 -75.5804 142 -75.5820 143 -74.6586 144 -75.7039 145 -75.9997
146 -75.6758 147 -76.0131 148 -77.2888 149 -76.0858 150 -75.5527
151 -75.5487 152 -75.3602 153 -75.1731 154 -75.2207 155 -75.5605
156 -75.5689 157 -75.3015 158 -75.6351 159 -75.5741 160 -75.4753
161 -74.4329 162 -75.2102 163 -71.6446 164 -74.4501 165 -75.0041
166 -75.0209 167 -75.3648 168 -74.8688 169 -75.3990 170 -75.0117
171 -75.2526 172 -74.9270 173 -75.3267 174 -74.9377 175 -75.1821
176 -75.1422 177 -74.7087 178 -73.5059 179 -76.0889 180 -76.0318
181 -76.0924 182 -77.2597 183 -75.6568 184 -75.5460 185 -75.2204
186 -75.4490 187 -75.1437 188 -75.3891 189 -74.1791 190 -75.8580
191 -76.5238 192 -75.7568 193 -74.9327 194 -75.5121 195 -75.0537
196 -75.4142 197 -75.5019 198 -75.4504 199 -75.5458 200 -75.3809
201 -75.2977 202 -75.1469 203 -75.5118 204 -75.4317 205 -75.4434
206 -75.3796 207 -75.2233 208 -75.6373 209 -75.5983 210 -75.4198
211 -75.4558 212 -75.5366 213 -75.3774 214 -75.3375 215 -75.5439
216 -75.1727 217 -36.7869 218 -35.8478 219 -35.1938 220 -37.0070
221 -35.7891 222 -37.0974 223 -35.1979 224 -35.0889 225 -35.4886
226 -34.9719 227 -33.9646 228 -35.3126 229 -37.6275 230 -35.2814
231 -35.4552 232 -35.4220 233 -36.6917 234 -36.6771 235 -35.6310
236 -36.0311 237 -35.4477 238 -37.6737 239 -38.0055 240 -36.9478
241 -37.1935 242 -36.7468 243 -37.1129 244 -37.0523 245 -37.0531
246 -36.5901 247 -36.8371 248 -37.2543 249 -37.1074 250 -36.5834
251 -36.9079 252 -36.9536 253 -37.1065 254 -36.2239 255 -36.1881
256 -36.8830 257 -37.0331 258 -36.4889 259 -37.1687 260 -36.1042
261 -37.3633 262 -38.1039 263 -36.8946 264 -37.2579 265 -37.0009
266 -37.1422 267 -37.1793 268 -37.0414 269 -36.8685 270 -37.2420
271 -37.3201 272 -36.9783 273 -37.7517 274 -37.9643 275 -36.9946
276 -37.1967 277 -36.8440 278 -37.2554 279 -36.9706 280 -37.0698
281 -36.5156 282 -36.6551 283 -37.2854 284 -37.1002 285 -36.7634
286 -36.8216 287 -36.8507 288 -37.1252 289 -36.2034 290 -36.6528
291 -36.9030 292 -37.0142 293 -36.3871 294 -37.0931 295 -36.1211
296 -37.4299 297 -38.2437 298 -36.9280 299 -37.1456 300 -36.9412
301 -37.1457 302 -37.3028 303 -37.0435 304 -37.0155 305 -37.1940
306 -37.4219 307 -37.1770 308 -36.5947 309 -36.5824 310 -36.6875
311 -36.8102 312 -36.7438 313 -36.8236 314 -36.6245 315 -36.6379
316 -36.6940 317 -36.3554 318 -36.2177 319 -36.5340 320 -37.0833
321 -36.9943 322 -37.1688 323 -36.3662 324 -36.4650 325 -36.4403
326 -35.5552 327 -35.5412 328 -35.5382 329 -37.7402 330 -38.0912
331 -38.0484 332 -36.8854 333 -36.7398 334 -36.8572 335 -37.6052
336 -37.4794 337 -37.2245 338 -37.1456 339 -37.1450 340 -37.3142
341 -36.5289 342 -36.6095 343 -36.4885 344 -37.1886 345 -37.2372
346 -37.2643 347 -36.6835 348 -36.7139 349 -36.6608 350 -36.7118
351 -36.6247 352 -36.5586 353 -37.0334 354 -36.9732 355 -36.9400
356 -36.5694 357 -36.6678 358 -36.5164 359 -36.8759 360 -36.8946
361 -37.0344 362 -36.4667 363 -36.5637 364 -36.5370 365 -37.4194
366 -37.6178 367 -37.5581 368 -37.1593 369 -37.2399 370 -37.3446
371 -39.2276 372 -36.7396 373 -37.0372 374 -39.7588 375 -39.5877
376 -38.9499 377 -39.7639 378 -36.4090 379 -36.5569 380 -36.2793
E-fermi : 0.6652 XC(G=0): -7.1806 alpha+bet : -6.6242
Fermi energy: 0.6652432980
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6499 2.00000
2 -21.2105 2.00000
3 -20.6717 2.00000
4 -20.5317 2.00000
5 -20.5267 2.00000
6 -20.4064 2.00000
7 -20.3610 2.00000
8 -20.2863 2.00000
9 -20.2528 2.00000
10 -20.2176 2.00000
11 -20.2040 2.00000
12 -20.1801 2.00000
13 -20.1612 2.00000
14 -20.1236 2.00000
15 -20.1143 2.00000
16 -20.0827 2.00000
17 -20.0326 2.00000
18 -19.9313 2.00000
19 -19.8835 2.00000
20 -19.8405 2.00000
21 -19.8194 2.00000
22 -19.7843 2.00000
23 -19.7502 2.00000
24 -19.7339 2.00000
25 -19.7096 2.00000
26 -19.6940 2.00000
27 -19.6834 2.00000
28 -19.6418 2.00000
29 -19.6342 2.00000
30 -19.6157 2.00000
31 -19.5900 2.00000
32 -19.5730 2.00000
33 -19.5401 2.00000
34 -19.5052 2.00000
35 -19.4773 2.00000
36 -19.4592 2.00000
37 -19.4360 2.00000
38 -19.4138 2.00000
39 -19.3664 2.00000
40 -19.3370 2.00000
41 -19.3232 2.00000
42 -19.3153 2.00000
43 -19.2967 2.00000
44 -19.2845 2.00000
45 -19.2503 2.00000
46 -19.2400 2.00000
47 -19.2079 2.00000
48 -19.2019 2.00000
49 -19.1945 2.00000
50 -19.1545 2.00000
51 -19.1517 2.00000
52 -19.1346 2.00000
53 -19.1057 2.00000
54 -19.0971 2.00000
55 -19.0760 2.00000
56 -19.0606 2.00000
57 -19.0484 2.00000
58 -19.0423 2.00000
59 -19.0246 2.00000
60 -18.9928 2.00000
61 -18.9824 2.00000
62 -18.9697 2.00000
63 -18.9662 2.00000
64 -18.9417 2.00000
65 -18.9268 2.00000
66 -18.8817 2.00000
67 -18.8742 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
19.127 26.690 0.003 0.012 -0.014 0.005 0.022 -0.026
26.690 37.249 0.004 0.016 -0.019 0.007 0.030 -0.036
0.003 0.004 4.273 0.001 0.002 7.969 0.001 0.003
0.012 0.016 0.001 4.274 0.000 0.001 7.969 0.001
-0.014 -0.019 0.002 0.000 4.277 0.003 0.001 7.976
0.005 0.007 7.969 0.001 0.003 14.871 0.002 0.006
0.022 0.030 0.001 7.969 0.001 0.002 14.872 0.001
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total augmentation occupancy for first ion, spin component: 1
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0.100 -0.098 3.259 0.111 -0.260 -0.828 -0.024 0.056
-0.997 0.565 0.111 3.582 0.593 -0.024 -0.922 -0.292
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0.390 -0.210 -0.024 -0.922 -0.288 0.004 0.253 0.121
0.446 -0.326 0.056 -0.292 -1.311 -0.011 0.121 0.413
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1004.60753 1004.60753 1004.60753
Ewald -5160.39118 -8239.47065 -5013.73519 654.19789 -1728.20689 932.75480
Hartree 13055.72754 10481.01784 12482.83279 422.37105 -1733.67649 447.66265
E(xc) -4964.86727 -4966.42194 -4963.59530 1.45798 0.58708 1.39193
Local -22845.54469-17226.51231-22340.62190 -1042.84578 3514.62803 -1306.00336
n-local -582.07817 -580.45103 -546.90928 -12.47794 -3.59852 6.40740
augment 254.95769 256.05535 246.26705 0.63282 -2.26051 -5.04402
Kinetic 19036.48789 19094.77103 18897.65400 -20.36321 -37.08235 -104.44728
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -201.1006719 -176.4041981 -233.5002876 2.9728011 10.3903602 -27.2778866
in kB -63.5573336 -55.7520786 -73.7971461 0.9395459 3.2838458 -8.6211037
external PRESSURE = -64.3688528 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5069.42
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.000000000 0.058309038 0.000000000 0.000000000
0.000000000 17.235750000 0.000000000 0.000000000 0.058018943 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.150000000 17.235750000 17.150000000 0.058309038 0.058018943 0.058309038
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.400E+02 0.331E+02 0.435E+02 -.433E+02 -.357E+02 -.468E+02 0.331E+01 0.261E+01 0.333E+01 0.990E-03 -.582E-03 -.192E-02
0.343E+02 -.172E+02 -.140E+02 -.375E+02 0.186E+02 0.184E+02 0.322E+01 -.150E+01 -.441E+01 0.168E-02 0.131E-02 -.473E-02
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-----------------------------------------------------------------------------------------------
-.171E+02 0.201E+02 0.315E+02 -.458E-12 -.131E-11 0.231E-13 0.169E+02 -.202E+02 -.314E+02 0.160E+00 0.735E-01 -.646E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68232 1.49240 17.06888 -0.019848 -0.026633 -0.001633
4.51186 1.48169 6.58622 0.018993 -0.002505 0.094986
16.87712 4.75385 0.68186 -0.010804 -0.080984 0.051410
5.33366 4.14048 5.05486 0.046418 0.058567 -0.017541
1.70044 1.82363 9.01221 0.001569 -0.024304 -0.096724
4.81981 1.80355 13.45104 -0.009667 -0.010841 0.100603
1.63880 4.68835 10.60879 0.007920 0.037951 0.051849
4.62811 4.63587 11.99656 -0.027079 0.050100 -0.086665
0.30205 7.92526 17.00447 0.018732 0.016058 -0.013757
4.34543 7.16765 6.14669 0.004246 -0.006597 0.050274
1.16480 10.28362 2.22935 -0.003718 0.001241 0.017946
4.20892 9.53452 3.76166 0.047886 -0.014549 -0.099942
1.47689 6.47900 7.93951 0.027908 0.003051 -0.010062
4.95260 6.87101 14.42354 -0.001129 -0.012853 0.069777
5.07680 10.02278 13.85917 0.024443 0.039041 0.018433
1.38370 13.31787 0.05368 -0.007074 -0.009059 -0.016008
4.49156 13.84060 7.05203 0.004722 0.095549 0.035209
1.68683 15.96296 2.19269 0.011961 0.002280 0.030596
4.13368 16.06218 4.65659 0.022787 0.008321 -0.104878
1.47441 14.66775 7.97762 0.045552 -0.008301 0.007499
4.43281 13.08667 14.78692 0.076190 -0.015179 0.052763
1.61056 16.26764 10.72144 -0.002003 -0.040811 0.060132
4.64796 15.94743 12.37741 0.004310 -0.079010 -0.048765
6.90436 2.11456 15.70030 -0.029813 -0.003402 -0.090695
9.98234 1.60417 6.53560 -0.010609 -0.018464 0.067303
7.06146 5.26237 2.94408 0.001798 -0.037263 -0.006830
9.74834 4.07979 4.27912 -0.026016 0.014469 -0.010091
7.27098 1.46425 8.43775 -0.002851 -0.075329 -0.116228
9.87601 2.05009 14.61897 0.026025 -0.044889 0.114033
7.52305 4.35749 9.99235 -0.065523 0.033568 -0.039294
9.80205 4.39921 12.44466 0.285189 -0.449721 -0.507888
7.22666 7.03793 0.33204 -0.050201 0.028531 -0.028183
9.98839 7.38494 5.65645 -0.021941 -0.043485 0.036685
6.98968 9.93346 2.01431 0.012962 0.088143 0.009450
9.74374 10.21526 3.88997 -0.014202 0.056907 -0.078639
7.65257 6.88968 7.90407 -0.012162 0.021179 -0.086191
7.64012 11.22741 11.31987 -0.005584 0.063699 0.047221
10.27033 11.42476 12.86954 0.020092 0.257942 -0.094222
7.19050 12.24850 16.60667 0.010695 0.013390 0.017479
10.24644 13.31388 6.58639 -0.001608 -0.016570 0.023016
7.11709 16.04767 3.33238 0.030543 -0.024790 -0.073084
9.99229 16.06265 4.70430 -0.040875 -0.004882 -0.120594
7.47274 13.71175 8.62174 -0.020912 -0.046155 -0.053771
10.23130 13.85628 14.77102 -0.046259 -0.095499 0.079124
7.35986 16.21999 10.60056 -0.011442 -0.002327 0.110345
9.58619 16.58822 13.02383 -0.003870 -0.128299 -0.068148
12.33885 1.15918 16.72055 0.017148 -0.021751 -0.007276
15.96812 1.31589 7.53199 0.050441 0.073562 -0.024752
14.06892 3.27181 1.48637 0.043167 -0.047186 0.012317
15.38820 3.00672 4.65607 -0.024654 0.003833 -0.019326
12.91519 1.80974 8.96806 0.013862 -0.071976 -0.073172
15.45963 0.15055 15.58079 -0.055010 -0.032371 -0.060616
13.02648 3.88574 11.43614 0.007566 -0.016832 -0.019478
15.90031 5.04060 12.27044 0.014408 0.042046 -0.050740
13.26398 8.06174 16.96687 0.076115 0.099716 -0.002996
16.99700 5.54406 5.57803 0.059539 0.049915 0.038145
12.13721 10.60556 1.53425 -0.012635 0.055344 0.054052
16.79592 10.35742 5.16571 0.016193 -0.018860 -0.048847
15.29474 8.21052 14.39223 -0.006399 0.011826 0.022496
12.35949 12.20127 11.09811 0.044639 0.041801 0.029753
14.93089 11.32215 12.93936 -0.017748 0.044756 0.000766
12.63169 13.63862 16.83093 -0.057260 0.031627 -0.055184
16.03894 13.13626 6.79656 -0.007875 0.049372 0.070657
11.95542 16.34280 2.01651 -0.026140 -0.023904 0.039911
14.35958 13.48237 4.31029 0.043386 0.026721 -0.026181
13.17885 13.32267 8.49437 0.006333 0.029001 -0.099556
15.66524 13.34455 15.27257 0.017077 0.076478 0.045710
13.63889 15.84947 10.68082 -0.003171 0.011515 0.025062
16.18715 16.03047 12.74093 0.015637 -0.021303 -0.059282
1.37097 0.57215 1.55522 -0.017091 -0.011380 -0.032787
0.90644 3.43419 0.01541 -0.011056 0.028764 -0.001462
4.03905 5.45907 5.37848 0.006334 -0.013735 -0.017202
3.22653 2.15941 7.87241 -0.002241 -0.096947 0.022458
5.82176 5.04790 10.58435 0.002078 -0.135834 0.021633
17.04924 9.16391 1.25424 0.047688 -0.016566 -0.007982
2.78273 9.25722 2.49501 0.034722 0.105251 0.015414
2.82936 7.60649 7.26832 0.023903 -0.075166 -0.001794
17.14407 8.43302 9.18225 -0.012056 -0.003381 0.019335
3.99349 11.61499 13.55941 -0.009555 -0.020432 -0.012437
6.44899 10.16969 12.44460 -0.037361 0.066285 0.002073
16.95507 8.55114 15.27721 -0.050898 -0.130611 0.020279
1.45366 12.09107 1.55711 0.005323 -0.020945 -0.023015
4.82527 14.88147 14.00182 -0.000065 -0.016619 -0.043934
3.14655 15.40949 11.37078 0.018079 0.108989 -0.013897
3.05226 13.04453 16.25097 -0.034581 0.116186 -0.039968
10.49174 5.78961 4.71863 -0.005551 0.011889 0.012929
11.52859 4.98230 11.73163 -0.050450 -0.054053 0.023361
8.56548 2.93569 15.59954 0.018755 -0.043141 -0.020517
10.16094 11.51451 5.56937 -0.000858 0.034791 -0.036863
5.82399 7.31711 7.40123 0.013747 -0.128495 -0.035327
6.51153 6.78399 15.63575 -0.070454 0.080011 0.035460
6.90043 12.32420 9.86635 0.060137 0.026617 0.030821
8.82506 12.94189 15.55214 -0.011908 0.128155 -0.017119
15.85248 1.44860 5.61476 0.030653 0.035102 0.056649
15.29785 2.55651 2.73628 -0.023207 0.124261 0.015828
14.67784 2.33293 8.42641 -0.019981 -0.090276 0.029954
11.65985 2.03052 7.42343 -0.017338 -0.133371 0.011526
12.71388 0.12948 9.91337 0.028889 0.005521 0.010562
15.40694 6.36700 13.67827 -0.003204 0.022104 -0.030369
13.58135 0.37094 15.54885 0.075581 0.086392 0.051273
11.77065 7.02567 7.69530 -0.015228 0.015958 -0.038540
14.69004 9.44855 13.06064 -0.003237 -0.028482 0.024343
11.79691 11.99597 0.26223 0.032015 -0.008672 0.033519
15.59937 14.33918 5.45613 0.008529 -0.055939 -0.030548
12.64846 14.72169 1.28425 0.009619 0.030705 -0.050881
16.40738 14.45705 13.83127 -0.030707 0.026532 0.040937
6.81334 4.18517 6.15201 -0.075125 0.022713 -0.008981
3.48151 2.12727 14.69051 0.038570 -0.051807 -0.090048
3.44239 6.42679 15.42336 0.035995 0.071340 -0.077284
4.72613 9.84988 15.72538 -0.014976 0.009639 -0.084701
1.39166 15.89389 6.58297 -0.016484 -0.028493 0.011898
7.10049 6.85815 3.85799 -0.000278 0.018359 0.028526
7.65860 10.53627 15.87076 -0.016785 -0.001048 -0.023138
7.42084 15.92682 1.54566 0.018189 0.111906 0.120113
15.57567 16.81018 8.07394 -0.027650 -0.006989 0.025298
13.08226 4.77188 1.85750 -0.026265 -0.013536 -0.016759
15.91369 16.08365 16.83055 0.018370 0.014907 -0.008509
13.35552 2.61864 12.77007 -0.011187 0.040486 -0.011734
0.56291 6.62286 4.24002 -0.038137 -0.060634 0.005324
15.20105 9.43983 4.87998 0.021887 0.079833 0.040612
11.05773 13.53771 10.78129 0.022134 -0.023194 0.020794
15.24270 13.08538 2.70452 -0.060629 -0.005322 0.059502
12.85624 15.34370 12.30453 -0.003411 0.013597 -0.100986
4.42592 12.01876 6.75361 -0.006162 -0.036476 -0.021985
8.14803 8.24967 9.06267 0.005959 -0.046941 0.041222
13.25842 17.11159 3.11338 -0.001079 -0.067944 -0.047713
13.76165 3.79568 5.12071 0.048560 -0.066745 0.028189
11.41511 6.93858 15.35885 0.080075 0.026093 0.066219
4.67541 2.63967 5.41634 -0.013444 -0.005239 -0.020435
5.78915 4.29927 3.44785 -0.012987 0.018413 0.029493
0.36505 1.70758 8.05065 -0.026591 -0.016408 0.019386
1.82480 0.52226 10.02806 -0.012974 0.031902 -0.000392
4.78299 3.03327 12.35930 0.000815 -0.000477 -0.002554
1.53466 3.16224 9.99115 0.000461 -0.014644 0.008190
4.98672 5.64560 13.25860 -0.008407 0.004771 -0.010455
2.99319 4.83237 11.55164 0.022162 -0.036508 -0.004520
16.33052 1.39974 16.31735 0.052903 0.015322 0.023156
16.82756 6.29766 0.10032 0.012778 0.063459 -0.017525
4.32992 8.31452 4.90447 -0.001353 -0.035353 0.017828
5.64061 9.74255 2.97527 -0.077526 -0.037004 0.053297
0.96525 5.38867 6.79878 -0.032101 0.011819 -0.025051
1.87482 5.71853 9.33562 -0.013069 -0.020312 -0.018927
4.79267 8.32945 13.59610 0.003389 -0.011964 -0.011550
0.09952 7.39295 8.20481 0.001630 -0.046072 -0.038743
4.29548 14.73472 5.61912 0.006292 -0.031227 0.064254
1.66078 14.82581 0.95558 -0.000176 -0.020006 0.003413
4.09576 0.13696 5.64739 0.013811 0.044538 0.010692
5.63183 16.13934 3.84863 -0.084832 0.005935 0.051612
3.01907 15.98879 3.38743 0.003495 0.006812 0.017127
3.09959 14.16637 7.95568 -0.015005 -0.004150 -0.021592
0.25009 13.54453 7.69525 -0.038429 -0.011961 -0.033777
1.13422 15.26463 9.47370 -0.002919 0.013038 -0.031218
4.58768 0.32280 12.77217 0.000527 0.066729 0.008662
5.93989 15.80208 11.31377 0.003528 0.042999 -0.006243
17.02815 13.22769 16.34654 -0.004920 0.009913 -0.001718
9.67559 2.89916 5.50054 -0.004288 0.020495 -0.041016
8.39926 4.31865 3.34001 0.015126 0.024225 0.023574
8.64883 1.35531 7.49293 -0.003393 0.014599 0.001024
5.94392 1.24400 7.42663 0.009803 0.021361 0.020466
7.25466 0.30297 9.60915 0.009465 0.031642 -0.024342
10.18536 2.88573 13.23803 -0.000105 0.051685 -0.065112
7.22679 2.91527 9.18016 0.011724 0.084052 0.047958
9.18705 5.40939 13.45835 -0.240296 0.376198 0.406148
8.74843 4.13340 11.05980 0.075540 -0.000540 0.076690
6.28313 1.80316 14.19695 0.016911 0.011642 0.028489
6.88190 5.71610 1.34720 -0.003736 0.007393 0.049334
9.85254 8.73663 4.68072 0.008315 -0.045872 0.027502
7.04108 8.46905 1.17179 0.005466 -0.073457 -0.034704
10.92434 10.39255 2.69530 -0.006327 -0.024094 0.002355
8.29131 10.15212 3.09479 0.035379 -0.041231 0.016779
8.67052 7.01443 6.58425 -0.010783 0.005237 0.020233
7.87905 5.47264 8.76571 -0.008832 -0.059528 0.038984
10.14108 10.10541 13.82644 -0.006413 -0.319239 0.028622
10.86882 12.68662 13.72977 -0.018053 -0.044490 -0.043097
11.34404 11.01660 11.66256 -0.003048 -0.014312 -0.005943
8.82134 11.92864 12.26127 -0.044908 -0.044422 -0.036564
8.85515 6.96383 0.05848 0.085003 -0.066578 -0.120082
6.88145 11.24983 1.08842 0.002991 -0.057646 0.009352
10.28207 14.68890 5.57102 0.006462 -0.019988 0.040037
10.20093 0.20531 5.57475 -0.004810 0.053472 0.040035
10.69875 16.10925 3.18819 0.014987 0.006974 0.028752
8.31747 16.00964 4.36488 0.070828 0.005996 0.042789
8.84030 13.43940 7.58792 -0.002447 0.022346 0.008747
6.02886 14.09265 7.74511 -0.015998 -0.018683 -0.001481
9.79910 15.16917 13.84458 -0.037655 0.151140 -0.071992
7.83239 14.99972 9.58563 -0.004489 0.030098 0.005964
9.36067 0.53199 14.14867 0.006632 0.049796 0.033549
8.42227 16.45118 11.84495 0.010240 -0.009356 0.002452
5.80943 12.71528 15.63505 -0.084264 0.020650 -0.063935
11.65358 0.18923 0.75964 0.015008 0.005410 -0.011265
13.23715 2.29801 0.49106 -0.017172 -0.003449 0.003695
16.61669 4.10475 4.87504 -0.016870 -0.040140 -0.006352
12.64365 3.05465 10.03751 -0.002619 0.058740 0.092356
0.21353 5.13598 11.39150 -0.010797 -0.036179 -0.006752
14.52874 4.75470 11.34672 -0.006293 -0.022765 0.008724
11.18584 1.81203 15.73207 -0.056757 0.003941 -0.046567
14.28644 7.48935 0.97706 0.012034 -0.004644 0.010103
12.46812 9.30335 0.54536 0.019359 -0.046251 -0.041604
16.44544 11.73428 6.02684 0.002183 0.006156 0.000811
0.42529 10.60566 3.71628 -0.010904 0.006598 0.004292
15.61619 6.16417 6.23288 -0.022758 0.015651 0.032594
11.23238 7.83102 6.64873 -0.007234 0.014644 -0.032186
15.29365 11.94927 14.44172 -0.014449 -0.051535 -0.046220
16.28333 11.60987 12.01376 0.001579 0.005410 -0.038307
13.67237 12.10349 12.14654 -0.008775 -0.021885 -0.001211
14.13471 8.39789 15.60308 -0.004074 -0.010679 -0.011320
12.21667 6.87197 16.55321 -0.110390 -0.050851 -0.053383
14.59380 13.00551 7.66261 0.017053 0.008976 0.001619
11.74814 13.40442 7.50054 0.006170 0.010502 0.004355
12.97647 12.05457 9.54818 -0.005352 -0.013037 0.054676
13.53140 14.67773 9.42761 0.001387 0.044015 0.021664
15.89288 17.16645 13.95769 -0.010451 -0.002858 0.057722
0.49169 16.32203 11.96026 -0.012579 -0.004249 -0.006096
15.16672 16.08680 11.40264 -0.002295 -0.013998 0.003784
14.21731 13.58434 16.15445 0.005795 -0.001830 -0.001692
11.56879 14.25524 15.70706 0.069895 -0.042352 0.064732
16.92895 4.82999 2.16325 0.000681 0.001614 -0.027891
1.64085 0.97854 16.06769 -0.001221 0.034860 0.007108
3.93690 10.79172 4.48898 0.009152 -0.011684 0.028825
0.21568 8.04984 10.19043 0.012367 -0.008012 0.024679
1.75961 7.67588 17.04668 -0.022088 -0.007678 0.000368
16.11324 8.81344 9.16693 -0.014939 -0.013250 -0.010887
6.99621 0.81730 16.44929 0.004664 0.003621 0.000271
5.93775 2.97941 16.45308 0.000345 -0.003321 0.004738
10.72446 3.44416 3.34039 -0.008751 0.026398 0.018682
8.36508 10.16588 10.58625 0.006125 -0.016027 -0.031607
7.05447 13.42538 0.41571 -0.000218 -0.054971 0.007150
10.79984 16.95290 12.27526 -0.005541 -0.024685 0.014589
15.38630 4.15159 0.46729 0.008696 0.012393 0.000819
16.12627 3.82814 13.10895 0.001526 0.000813 0.029247
0.60667 9.59590 6.01746 -0.006673 0.034433 0.003765
13.35286 10.81666 2.36468 -0.008134 -0.008901 -0.013738
12.16159 7.69447 8.47492 0.013550 0.016823 0.027697
12.60223 6.40677 7.31906 0.029407 -0.014558 -0.017289
13.17452 14.36818 4.11987 -0.005750 -0.002786 -0.000811
0.55626 15.61591 3.09780 0.010750 0.011672 -0.010790
13.81662 12.23065 4.91073 -0.009034 -0.006552 0.012243
0.91754 1.02135 2.46082 -0.002076 -0.026104 0.010984
1.87451 3.66212 0.50353 -0.022150 -0.017234 -0.005015
3.26972 4.99400 6.01757 -0.001642 0.025799 0.011644
2.81258 3.01739 7.30787 -0.033415 0.038270 -0.030001
6.00772 6.12991 10.70402 0.019996 0.045503 0.012680
16.24452 9.83087 0.89950 -0.027295 0.000830 -0.020026
2.42514 8.22018 2.61966 -0.037167 -0.048052 0.010073
2.24854 8.33828 6.67621 -0.032277 0.007808 -0.022757
2.91821 11.41235 13.72239 0.022830 0.009661 0.001391
5.81903 9.66114 11.67982 -0.010025 -0.010540 -0.027508
0.60988 8.22451 14.59392 0.015152 -0.004611 -0.008856
0.86176 12.65224 2.30212 -0.017092 -0.008706 0.022443
5.90082 14.95463 14.25672 0.003807 -0.002007 0.008234
2.72179 14.53870 11.90377 -0.022970 0.001093 0.025434
3.11194 11.94934 16.40306 0.002682 -0.096182 0.014354
10.76185 6.13177 3.69809 -0.011760 -0.023710 -0.004451
11.32215 5.51882 10.78765 -0.001976 -0.020171 -0.012282
8.46645 3.92232 15.09766 -0.005257 -0.025087 -0.006562
11.21050 11.17717 5.67886 0.021592 0.010988 0.006967
5.87579 8.41851 7.51257 0.006207 0.088698 0.010826
6.82897 5.73178 15.49345 0.021779 -0.064803 -0.003958
6.43911 11.52159 9.25687 -0.008051 0.004020 -0.037550
9.40432 12.01002 15.66322 0.057520 -0.075839 -0.002041
16.82259 1.09914 5.21474 0.006494 0.012764 -0.004747
15.22264 1.46439 2.66957 -0.012161 -0.061916 -0.001454
14.58668 3.35855 8.03484 -0.000509 0.024063 -0.030704
12.35105 1.82820 6.58079 0.018311 -0.001135 -0.008773
11.97246 16.81286 9.30307 -0.011601 0.013185 -0.020497
15.92277 5.86476 14.52331 0.010184 0.016899 0.010817
13.37030 0.90751 14.60849 -0.000729 0.004056 -0.014042
13.59849 9.25951 13.06223 0.012969 0.021567 0.004906
11.59333 11.42021 16.49051 0.001030 0.009941 -0.032254
15.16210 15.25463 5.87414 -0.013817 -0.007359 0.026055
12.41196 13.96449 2.05136 -0.020528 -0.004671 0.036037
16.70259 13.63538 13.15289 0.009495 -0.013223 -0.040199
2.37656 1.04546 1.51415 0.018354 -0.012610 0.001746
1.05956 3.66602 16.09351 -0.004808 -0.019117 0.003317
3.53212 5.65251 4.41684 0.011754 -0.011970 0.005739
3.93559 2.62777 8.58422 0.024330 0.001753 0.005941
5.23467 4.96870 9.64892 -0.014783 -0.003517 -0.005142
16.57374 8.58052 2.06285 -0.005762 0.003809 0.031675
3.27674 9.25982 1.50301 0.004554 0.003573 0.004774
3.21404 8.19322 8.12251 0.009866 -0.014491 0.006017
4.08736 11.97486 12.52053 0.009580 -0.016618 0.009968
7.17405 9.37445 12.70411 0.048896 -0.035703 0.007411
17.04775 9.64929 15.35447 0.002585 0.062839 0.017334
2.49940 12.28498 1.87504 0.003335 -0.008068 0.002754
4.34095 15.55260 14.74001 -0.027429 -0.001665 0.036566
3.59058 14.97308 10.45728 0.012469 0.018474 -0.003796
3.69764 13.43255 17.06632 0.025083 -0.006165 0.020933
11.46998 5.54358 5.17733 -0.014180 0.017340 0.006256
11.79690 5.77229 12.45641 0.021942 -0.017359 0.006978
8.90412 3.11743 16.63337 0.011020 -0.020999 -0.003176
9.62324 10.91316 6.32600 -0.016718 0.006809 0.038056
5.29550 7.01005 8.32803 -0.018478 0.003706 0.008040
7.29661 7.33992 15.08794 0.030529 0.009602 -0.009721
6.03511 12.88050 10.27953 -0.022453 0.003625 0.018413
8.29269 12.76442 14.59201 -0.019626 -0.021189 -0.034006
15.12779 0.66042 5.33672 -0.025458 0.011939 -0.023659
16.31446 2.79088 2.37456 0.006266 0.001051 -0.012455
15.12742 2.47964 9.42902 0.008679 -0.004537 0.008424
11.59761 3.13497 7.43452 -0.009690 0.087904 -0.006555
12.11410 0.48450 10.77617 0.010237 -0.017475 0.004663
14.35959 6.00678 13.77147 -0.005397 0.008724 -0.003281
13.22015 16.57869 15.35827 -0.034420 -0.060851 -0.013231
15.03987 9.06559 12.08391 0.003752 0.033482 0.008358
10.81591 12.43843 0.53207 -0.007413 -0.009036 0.009132
16.47780 14.62782 4.85956 0.003470 -0.014070 -0.003789
13.72271 14.91941 1.46164 -0.010546 -0.003417 -0.007866
0.21672 14.77024 14.29032 -0.002847 -0.006655 0.006620
6.49366 4.21599 7.19861 -0.001894 -0.001819 0.027786
7.38188 3.26060 6.01628 0.039991 -0.044668 -0.002709
7.49483 5.02321 5.98526 0.019510 0.023820 -0.007835
3.58201 3.13897 15.10549 0.011150 0.042020 0.018205
2.49156 2.03704 14.22335 -0.030084 0.000031 -0.009213
3.53651 1.40973 15.51804 0.006740 -0.015806 0.022731
3.34777 7.07641 16.29896 0.000413 0.017885 0.026510
2.51725 6.47797 14.83222 -0.028973 0.001041 -0.013902
3.56635 5.39585 15.78542 0.016078 -0.048860 0.016224
5.16454 8.95930 16.18488 0.033477 -0.038976 0.027643
4.92296 10.70907 16.36508 0.017495 0.043513 0.028977
3.63178 9.68534 15.68575 -0.019952 -0.000376 0.000608
0.39358 16.29353 6.39577 -0.019339 -0.002089 0.000527
2.07115 16.73559 6.74921 0.031379 0.014846 0.018297
1.70295 15.37163 5.66630 0.009419 -0.009949 -0.022860
6.23657 7.45596 3.55234 -0.009772 -0.012645 -0.007329
7.08606 6.76965 4.94624 0.002087 -0.008520 0.008502
7.98897 7.44079 3.57985 0.009164 -0.015501 -0.008326
6.97472 9.73618 16.14638 -0.001760 0.031773 0.008700
7.77828 10.55783 14.78023 -0.001075 0.014170 0.001165
8.63843 10.24483 16.27948 0.025010 0.019594 0.014289
7.24159 14.87305 1.20943 -0.020187 -0.094212 -0.036430
6.73305 16.57887 0.99011 -0.023429 0.002133 -0.014544
8.46119 16.19521 1.32183 0.009908 -0.007933 -0.004914
16.18681 15.99877 7.68179 0.023231 0.014169 -0.022439
15.68425 16.77588 9.16853 0.003006 0.016547 -0.004278
14.52584 16.57973 7.84058 -0.004298 0.017393 -0.005964
12.24705 4.43190 2.49294 -0.007461 -0.001692 0.003687
13.63845 5.55760 2.38150 0.031121 -0.010193 0.007789
12.65326 5.20127 0.93917 0.001229 -0.012070 -0.015038
16.97387 15.80917 16.79453 0.016307 -0.000498 -0.007327
15.30743 15.17950 16.85581 -0.031122 -0.017379 -0.019406
15.75170 16.58981 0.64729 -0.003759 0.004131 0.017102
14.27840 2.05425 12.57669 0.033134 -0.007408 -0.012563
13.45435 3.10704 13.75124 0.002270 0.002394 0.013934
12.50512 1.92766 12.82503 -0.024489 -0.005442 -0.004089
0.94048 7.57065 4.64570 0.007736 0.012095 0.032775
1.39460 6.11363 3.73377 0.021074 -0.008140 -0.012214
16.94832 6.85847 3.48721 -0.013751 -0.007616 -0.007887
14.58030 9.95351 4.13218 -0.016778 0.010007 -0.019903
15.36791 8.41149 4.53564 0.031261 -0.022458 -0.015260
14.62037 9.38301 5.81259 -0.008932 0.005777 0.015781
11.35945 14.44240 10.25470 0.024315 0.009077 -0.014915
10.39643 12.98122 10.09638 -0.013784 -0.010252 -0.015189
10.44693 13.82456 11.63858 -0.009326 -0.006006 0.029223
15.69985 13.98279 2.26656 0.026300 0.039723 -0.024549
16.04744 12.37521 2.93372 0.035838 -0.019303 0.010039
14.60011 12.61593 1.95212 -0.021370 -0.003845 -0.017767
13.41687 14.49280 12.71310 0.029304 -0.032267 0.012572
13.03128 16.20387 12.96709 0.008449 0.031197 0.032743
11.80128 15.10565 12.34875 -0.042536 -0.003612 -0.002924
3.47450 11.70982 6.30312 -0.001669 0.024071 -0.005486
5.24452 11.65725 6.11804 0.007555 0.025931 -0.005819
4.50578 11.51679 7.73165 0.001624 0.040875 -0.004448
9.17769 8.10511 9.42076 0.012706 -0.005702 0.004202
8.09679 9.23653 8.58362 -0.009017 0.009627 -0.036382
7.49800 8.26810 9.94834 -0.008545 -0.005333 0.010247
13.35718 16.53051 4.03902 0.004939 -0.013664 0.023227
14.23650 17.11179 2.61656 0.027837 0.002673 -0.016078
12.98498 0.90480 3.38136 -0.023236 0.039842 0.007281
13.68587 3.97004 6.19946 -0.001597 0.000343 0.023983
13.68716 4.77616 4.63404 -0.000631 0.044384 -0.032377
12.90298 3.18707 4.80299 -0.018015 -0.012264 -0.007407
15.82279 6.71756 7.02081 0.001526 -0.021737 -0.031477
11.01410 6.36619 8.15140 -0.039976 -0.021862 0.022632
0.67452 9.26874 8.95336 0.035400 0.012352 -0.019473
16.12340 11.92296 11.10731 -0.001782 -0.021112 0.058383
10.12460 9.22354 13.40943 0.008015 0.212179 0.083523
9.13464 6.46990 16.41438 -0.061859 0.077841 0.133457
15.03292 6.95738 0.63780 -0.038431 0.016563 0.002860
10.67515 7.74729 15.43731 -0.044169 0.030145 0.003976
12.04705 7.12202 14.47488 0.021040 0.001542 -0.022648
10.89510 5.98474 15.20497 -0.016945 -0.040673 0.013531
-----------------------------------------------------------------------------------
total drift: 0.015872 -0.029079 0.075378
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2278.7737736406 eV
energy without entropy= -2278.8007071252 energy(sigma->0) = -2278.78275147
d Force =-0.2526786E-03[-0.362E-01, 0.356E-01] d Energy = 0.2685487E-03-0.521E-03
d Force =-0.4723026E+02[-0.474E+02,-0.471E+02] d Ewald =-0.4722993E+02-0.331E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.000269 1 .order 0.000253 -0.035648 0.036154
(g-gl).g = 0.429E-01 g.g = 0.413E-01 gl.gl = 0.122E+00
g(Force) = 0.413E-01 g(Stress)= 0.000E+00 ortho =-0.154E-02
gamma = 0.35192
trial = 0.87402
opt step = 0.44345 (harmonic = 0.43394) maximal distance =0.00391351
next E = -2278.782617 (d E = -0.00911)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 5 -------------------------------------------
--------------------------------------- Iteration 5( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.7389782E-02 (-0.1095236E+00)
number of electron 1204.0000266 magnetization
augmentation part 53.9784403 magnetization
free energy = -0.227878115694E+04 energy without entropy= -0.227880527833E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2259538E-02 (-0.3417462E-02)
number of electron 1204.0000266 magnetization
augmentation part 53.9823083 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9829
0.9829
free energy = -0.227878341648E+04 energy without entropy= -0.227880758584E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.6074549E-03 (-0.1258265E-03)
number of electron 1204.0000265 magnetization
augmentation part 53.9809951 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3833
1.0117 1.7549
free energy = -0.227878280903E+04 energy without entropy= -0.227880684817E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.1563784E-03 (-0.9968271E-04)
number of electron 1204.0000266 magnetization
augmentation part 53.9804603 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2430
1.7838 0.9726 0.9726
free energy = -0.227878265265E+04 energy without entropy= -0.227880653874E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.1618041E-04 (-0.2185677E-04)
number of electron 1204.0000266 magnetization
augmentation part 53.9808450 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2631
2.1751 1.0550 1.0550 0.7672
free energy = -0.227878263647E+04 energy without entropy= -0.227880649525E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.6498740E-05 (-0.7127254E-05)
number of electron 1204.0000266 magnetization
augmentation part 53.9808450 magnetization
free energy = -0.227878262997E+04 energy without entropy= -0.227880645889E+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 -89.5430 2 -90.0243 3 -90.3371 4 -88.7255 5 -89.6928
6 -88.9612 7 -90.0567 8 -89.3088 9 -89.3016 10 -88.8839
11 -89.1099 12 -88.9054 13 -89.4491 14 -88.7696 15 -88.6360
16 -89.9110 17 -89.9634 18 -90.1845 19 -91.0505 20 -89.6418
21 -88.6935 22 -89.5291 23 -89.0555 24 -88.2312 25 -90.1676
26 -89.0958 27 -89.3468 28 -90.1156 29 -89.1606 30 -89.2224
31 -87.7091 32 -89.1834 33 -89.3801 34 -89.1924 35 -90.0348
36 -88.8883 37 -88.5956 38 -89.3351 39 -88.0163 40 -90.7012
41 -91.3965 42 -90.9934 43 -90.1614 44 -89.0592 45 -89.9194
46 -89.2563 47 -90.1536 48 -88.5946 49 -90.5348 50 -89.1962
51 -88.9272 52 -89.3538 53 -88.6014 54 -89.4014 55 -89.5054
56 -89.3149 57 -89.2762 58 -89.0237 59 -89.0881 60 -89.4385
61 -89.5165 62 -89.5216 63 -89.7666 64 -89.8227 65 -88.1046
66 -90.4526 67 -90.2356 68 -89.3456 69 -89.8540 70 -54.0761
71 -54.2949 72 -52.8908 73 -53.4483 74 -52.8883 75 -53.3577
76 -53.1142 77 -53.1042 78 -54.7743 79 -52.7630 80 -53.0022
81 -53.4023 82 -53.2742 83 -52.9383 84 -52.8735 85 -53.1188
86 -53.2421 87 -52.2891 88 -52.5216 89 -53.6960 90 -53.1100
91 -52.8274 92 -53.4223 93 -51.9267 94 -53.4173 95 -54.2339
96 -52.8957 97 -53.4438 98 -53.1495 99 -53.4064 100 -53.3003
101 -54.4134 102 -53.1910 103 -53.1298 104 -53.1783 105 -53.4075
106 -53.3754 107 -52.5946 108 -52.9060 109 -52.7483 110 -52.5610
111 -53.1630 112 -52.4507 113 -51.6292 114 -54.5608 115 -52.8719
116 -53.7829 117 -53.2037 118 -52.6824 119 -53.3806 120 -52.9072
121 -52.8182 122 -53.1806 123 -52.6848 124 -53.1655 125 -52.6667
126 -53.6270 127 -53.4132 128 -54.1108 129 -75.3422 130 -75.0623
131 -75.3215 132 -75.4606 133 -75.1042 134 -75.4109 135 -74.9375
136 -75.2459 137 -75.7333 138 -76.5306 139 -75.2070 140 -74.9485
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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
19.127 26.690 0.003 0.012 -0.014 0.005 0.022 -0.026
26.690 37.248 0.004 0.016 -0.019 0.007 0.030 -0.036
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0.005 0.007 7.969 0.001 0.003 14.871 0.002 0.006
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-0.026 -0.036 0.003 0.001 7.976 0.006 0.001 14.883
total augmentation occupancy for first ion, spin component: 1
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0.447 -0.327 0.058 -0.293 -1.312 -0.011 0.122 0.413
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1004.60753 1004.60753 1004.60753
Ewald -5157.51624 -8259.67386 -5019.71682 653.51309 -1727.29147 934.18203
Hartree 13048.38285 10474.37968 12475.37791 420.57875 -1729.94079 448.91295
E(xc) -4964.33822 -4965.79677 -4963.04119 1.45209 0.59534 1.38611
Local -22840.17743-17201.20671-22327.01535 -1040.24876 3509.76412 -1308.74288
n-local -580.95479 -581.23769 -546.52773 -12.34721 -3.78265 6.51130
augment 254.88592 256.14475 246.24806 0.63256 -2.25793 -5.04366
Kinetic 19033.04431 19091.85145 18894.94990 -20.36686 -37.05280 -104.31245
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -202.0660626 -180.9316210 -235.1176784 3.2136579 10.0338274 -27.1065843
in kB -63.8624428 -57.1829586 -74.3083182 1.0156681 3.1711645 -8.5669640
external PRESSURE = -65.1179065 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5069.42
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.000000000 0.058309038 0.000000000 0.000000000
0.000000000 17.235750000 0.000000000 0.000000000 0.058018943 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.150000000 17.235750000 17.150000000 0.058309038 0.058018943 0.058309038
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.162E+02 0.194E+02 0.293E+02 0.270E-12 0.142E-12 -.124E-12 0.163E+02 -.195E+02 -.292E+02 -.328E-01 0.440E-02 0.148E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68252 1.49135 17.06889 -0.016228 0.002131 -0.001508
4.51175 1.48155 6.58742 0.014686 -0.000292 0.039477
16.87675 4.75270 0.68260 -0.000484 -0.033353 0.020923
5.33393 4.14100 5.05435 0.028899 0.028496 -0.001858
1.70088 1.82330 9.01048 -0.008942 -0.005076 -0.029162
4.81977 1.80323 13.45242 0.001427 0.011906 0.040970
1.63863 4.68931 10.60975 0.011203 0.014007 0.022437
4.62767 4.63638 11.99524 -0.005818 0.033554 -0.032437
0.30280 7.92600 17.00383 -0.002208 -0.002372 0.002086
4.34533 7.16780 6.14763 0.004594 -0.005653 0.017877
1.16486 10.28338 2.22964 -0.003752 0.002424 0.005847
4.20883 9.53545 3.76055 0.025501 -0.027344 -0.039262
1.47741 6.47879 7.93884 0.008865 0.005320 0.010312
4.95281 6.87110 14.42482 -0.001458 -0.020626 0.021057
5.07730 10.02411 13.85913 0.004422 -0.002808 0.009512
1.38401 13.31765 0.05298 -0.012112 -0.001833 0.001392
4.49184 13.84128 7.05273 -0.002537 0.049761 0.010497
1.68683 15.96292 2.19346 0.006719 0.004126 0.008769
4.13423 16.06178 4.65503 -0.000641 0.013688 -0.039028
1.47490 14.66705 7.97771 0.018342 0.009167 0.005458
4.43350 13.08663 14.78789 0.012945 -0.003617 0.003450
1.61083 16.26691 10.72218 -0.008839 -0.016102 0.029497
4.64798 15.94558 12.37706 0.001874 -0.019333 -0.028132
6.90394 2.11422 15.70022 -0.001307 0.012072 -0.050895
9.98270 1.60406 6.53683 -0.011322 -0.007930 0.023462
7.06151 5.26136 2.94389 0.000357 -0.005853 -0.005965
9.74859 4.07948 4.27826 -0.020604 0.012290 0.007848
7.27079 1.46335 8.43617 0.004130 -0.026704 -0.043633
9.87614 2.04934 14.62102 0.016404 0.017191 0.012685
7.52186 4.35789 9.99233 0.006157 0.012830 0.005921
9.80379 4.39679 12.44100 0.076056 -0.112320 -0.130064
7.22651 7.03781 0.33104 -0.017501 0.006606 -0.009622
9.98840 7.38449 5.65684 -0.011606 -0.020264 0.022752
6.98980 9.93602 2.01422 0.005736 -0.026120 0.033664
9.74371 10.21716 3.88953 -0.005522 0.002620 -0.035257
7.65214 6.88983 7.90289 -0.000152 0.008671 -0.028549
7.64026 11.22800 11.32031 -0.011511 0.022596 0.013418
10.27041 11.42613 12.86944 0.004486 0.096197 -0.070234
7.19106 12.24886 16.60713 -0.038042 -0.011863 0.004762
10.24634 13.31284 6.58676 0.002121 0.006173 0.008389
7.11721 16.04786 3.33133 0.011212 -0.018843 -0.007050
9.99137 16.06235 4.70256 -0.003822 0.005725 -0.044740
7.47262 13.71100 8.62088 -0.009809 -0.015894 -0.017843
10.23082 13.85550 14.77259 0.008268 -0.012305 0.011819
7.35973 16.21961 10.60179 -0.002816 0.008649 0.046538
9.58630 16.58734 13.02282 -0.006971 -0.034042 -0.034637
12.33894 1.15903 16.72032 0.006208 -0.006314 -0.007615
15.96876 1.31670 7.53139 0.015601 0.032433 -0.004727
14.06983 3.27166 1.48656 0.012517 -0.025176 0.005815
15.38772 3.00623 4.65536 -0.010389 0.008921 -0.000549
12.91533 1.80913 8.96694 0.004765 -0.025655 -0.022293
15.45909 0.15122 15.58050 -0.027051 -0.030708 -0.034481
13.02697 3.88607 11.43599 -0.016126 -0.002818 -0.005628
15.90053 5.04092 12.27035 0.000419 0.018164 -0.032977
13.26471 8.06195 16.96667 0.036014 0.045237 -0.003145
16.99728 5.54435 5.57804 0.032132 0.032065 0.029570
12.13698 10.60650 1.53518 -0.002895 0.013770 0.018688
16.79640 10.35621 5.16511 0.001449 0.003535 -0.021840
15.29497 8.21085 14.39253 -0.007232 0.000363 0.009370
12.35949 12.20074 11.09841 0.033389 0.035698 0.002451
14.93063 11.32276 12.93864 -0.001026 0.017378 0.012441
12.63114 13.63919 16.83049 -0.012270 0.007466 -0.016676
16.03863 13.13671 6.79720 -0.003338 0.025027 0.034236
11.95485 16.34255 2.01689 -0.004935 -0.006540 0.019956
14.35968 13.48247 4.31016 0.025409 0.015118 -0.014624
13.17854 13.32192 8.49347 0.009711 0.030314 -0.045767
15.66544 13.34507 15.27334 0.008581 0.039688 0.013944
13.63892 15.84976 10.68136 -0.000889 0.002934 0.006839
16.18719 16.03100 12.74042 0.009008 -0.020840 -0.027002
1.37083 0.57271 1.55523 -0.007785 -0.016628 -0.019899
0.90714 3.43460 0.01525 -0.016971 0.010131 0.001734
4.03855 5.45886 5.37826 0.010600 -0.004924 -0.009143
3.22660 2.15921 7.87238 -0.000157 -0.058107 0.016494
5.82183 5.04846 10.58443 -0.006802 -0.100623 0.006227
17.04905 9.16411 1.25438 0.033517 -0.014109 -0.006660
2.78283 9.25686 2.49491 0.024092 0.078045 0.006832
2.82968 7.60698 7.26848 0.010207 -0.054198 -0.002910
17.14396 8.43377 9.18255 -0.012783 -0.017535 0.010255
3.99277 11.61509 13.55891 0.006283 -0.013242 0.002130
6.44897 10.17015 12.44466 -0.023378 0.036070 0.001219
16.95506 8.55146 15.27716 -0.027589 -0.091800 0.010052
1.45365 12.09117 1.55711 0.007161 -0.014173 -0.015344
4.82533 14.88147 14.00169 0.003646 -0.012330 -0.022845
3.14658 15.40878 11.37080 0.014714 0.080773 -0.010785
3.05200 13.04491 16.25068 -0.012607 0.070341 -0.017557
10.49228 5.78957 4.71840 -0.011369 0.007977 0.010372
11.52743 4.98340 11.73209 0.006645 -0.062589 -0.007803
8.56549 2.93707 15.59950 0.007552 -0.066948 0.004937
10.16086 11.51484 5.56943 0.002063 0.016685 -0.025123
5.82416 7.31693 7.40114 0.002498 -0.081069 -0.018747
6.51159 6.78396 15.63592 -0.045878 0.059225 0.019903
6.90019 12.32374 9.86628 0.041101 0.026121 0.021580
8.82527 12.94304 15.55274 -0.003457 0.053528 -0.038646
15.85248 1.44770 5.61524 0.022881 0.037341 0.026046
15.29791 2.55619 2.73643 -0.009469 0.092494 0.005741
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10.67490 7.74864 15.43732 -0.023613 -0.002859 0.002269
12.04746 7.12238 14.47433 0.000097 -0.006406 0.000925
10.89485 5.98317 15.20472 -0.011076 -0.004302 0.008427
-----------------------------------------------------------------------------------
total drift: 0.020758 -0.032007 0.067844
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2278.7826299695 eV
energy without entropy= -2278.8064588941 energy(sigma->0) = -2278.79057294
d Force = 0.8895781E-02[-0.189E-04, 0.178E-01] d Energy = 0.8856329E-02 0.395E-04
d Force = 0.2330996E+02[ 0.233E+02, 0.234E+02] d Ewald = 0.2330993E+02 0.397E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 6 -------------------------------------------
--------------------------------------- Iteration 6( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.5782453E-02 (-0.2413444E+00)
number of electron 1204.0000261 magnetization
augmentation part 53.9949339 magnetization
free energy = -0.227878841892E+04 energy without entropy= -0.227881211287E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3813201E-02 (-0.5334408E-02)
number of electron 1204.0000261 magnetization
augmentation part 53.9926215 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9423
0.9423
free energy = -0.227879223212E+04 energy without entropy= -0.227881601415E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.7872153E-03 (-0.1845275E-03)
number of electron 1204.0000261 magnetization
augmentation part 53.9924632 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3912
1.0565 1.7259
free energy = -0.227879144491E+04 energy without entropy= -0.227881531675E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.2337995E-03 (-0.1275755E-03)
number of electron 1204.0000261 magnetization
augmentation part 53.9934334 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2916
1.9236 0.9756 0.9756
free energy = -0.227879121111E+04 energy without entropy= -0.227881516504E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.7480267E-05 (-0.3280276E-04)
number of electron 1204.0000261 magnetization
augmentation part 53.9931767 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2601
2.1541 1.0713 1.0713 0.7439
free energy = -0.227879121859E+04 energy without entropy= -0.227881519656E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.5202804E-05 (-0.8018885E-05)
number of electron 1204.0000261 magnetization
augmentation part 53.9931767 magnetization
free energy = -0.227879121339E+04 energy without entropy= -0.227881520813E+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 -89.5403 2 -90.0168 3 -90.3393 4 -88.7184 5 -89.6791
6 -88.9439 7 -90.0612 8 -89.3154 9 -89.2945 10 -88.8826
11 -89.1120 12 -88.8986 13 -89.4487 14 -88.7714 15 -88.6286
16 -89.9116 17 -89.9513 18 -90.1905 19 -91.0511 20 -89.6393
21 -88.6962 22 -89.5331 23 -89.0561 24 -88.2255 25 -90.1696
26 -89.0961 27 -89.3416 28 -90.1139 29 -89.1594 30 -89.2117
31 -87.7351 32 -89.1898 33 -89.3742 34 -89.1922 35 -90.0374
36 -88.8872 37 -88.5940 38 -89.3141 39 -87.9934 40 -90.6991
41 -91.3996 42 -90.9944 43 -90.1583 44 -89.0348 45 -89.9202
46 -89.2509 47 -90.1538 48 -88.5928 49 -90.5348 50 -89.1889
51 -88.9313 52 -89.3520 53 -88.6035 54 -89.3993 55 -89.5012
56 -89.3061 57 -89.2737 58 -89.0153 59 -89.0858 60 -89.4337
61 -89.5093 62 -89.5227 63 -89.7601 64 -89.8248 65 -88.0972
66 -90.4626 67 -90.2459 68 -89.3475 69 -89.8648 70 -54.0781
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76 -53.1141 77 -53.1057 78 -54.7751 79 -52.7585 80 -53.0014
81 -53.4013 82 -53.2753 83 -52.9390 84 -52.8801 85 -53.1193
86 -53.2376 87 -52.3042 88 -52.5204 89 -53.6947 90 -53.1126
91 -52.8326 92 -53.4201 93 -51.8985 94 -53.4172 95 -54.2381
96 -52.8978 97 -53.4488 98 -53.1480 99 -53.4045 100 -53.3059
101 -54.4149 102 -53.1859 103 -53.1252 104 -53.1737 105 -53.4068
106 -53.3836 107 -52.5940 108 -52.9001 109 -52.7498 110 -52.5534
111 -53.1601 112 -52.4480 113 -51.6120 114 -54.5601 115 -52.8676
116 -53.7789 117 -53.2010 118 -52.6817 119 -53.3772 120 -52.9046
121 -52.8143 122 -53.1806 123 -52.6895 124 -53.1509 125 -52.6647
126 -53.6304 127 -53.4109 128 -54.0932 129 -75.3323 130 -75.0647
131 -75.3205 132 -75.4529 133 -75.0966 134 -75.4093 135 -74.9516
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141 -75.5869 142 -75.5852 143 -74.6464 144 -75.7058 145 -75.9945
146 -75.6760 147 -76.0019 148 -77.2965 149 -76.1002 150 -75.5587
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156 -75.5629 157 -75.3043 158 -75.6490 159 -75.5861 160 -75.4663
161 -74.4345 162 -75.1885 163 -71.5710 164 -74.4596 165 -75.0105
166 -75.0234 167 -75.3514 168 -74.8729 169 -75.4118 170 -75.0307
171 -75.2636 172 -74.9190 173 -75.2786 174 -74.9527 175 -75.1771
176 -75.1542 177 -74.7006 178 -73.5169 179 -76.0836 180 -76.0257
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186 -75.4353 187 -75.1216 188 -75.4048 189 -74.1935 190 -75.8592
191 -76.5243 192 -75.7387 193 -74.9296 194 -75.5184 195 -75.0522
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201 -75.2941 202 -75.1498 203 -75.5082 204 -75.4317 205 -75.4484
206 -75.3853 207 -75.2042 208 -75.6525 209 -75.6097 210 -75.4167
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226 -34.9583 227 -33.9927 228 -35.3145 229 -37.6313 230 -35.2673
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271 -37.3086 272 -36.9737 273 -37.7494 274 -37.9662 275 -36.9934
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281 -36.5158 282 -36.6303 283 -37.2540 284 -37.1036 285 -36.7535
286 -36.8325 287 -36.8532 288 -37.1232 289 -36.1963 290 -36.6514
291 -36.8912 292 -37.0201 293 -36.3801 294 -37.0896 295 -36.1286
296 -37.4189 297 -38.2538 298 -36.9342 299 -37.1162 300 -36.9420
301 -37.1378 302 -37.2880 303 -37.0377 304 -37.0170 305 -37.2016
306 -37.4285 307 -37.1889 308 -36.6001 309 -36.5632 310 -36.6785
311 -36.7847 312 -36.7496 313 -36.8151 314 -36.6205 315 -36.6462
316 -36.6689 317 -36.3354 318 -36.2033 319 -36.5411 320 -37.0875
321 -36.9823 322 -37.1679 323 -36.3652 324 -36.4719 325 -36.4386
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331 -38.0661 332 -36.8742 333 -36.7445 334 -36.8618 335 -37.6043
336 -37.4667 337 -37.2223 338 -37.1556 339 -37.1374 340 -37.3152
341 -36.5241 342 -36.6073 343 -36.4813 344 -37.1715 345 -37.2364
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371 -39.2260 372 -36.7353 373 -37.0295 374 -39.7718 375 -39.6087
376 -38.9826 377 -39.7629 378 -36.3633 379 -36.5359 380 -36.2201
E-fermi : 0.7560 XC(G=0): -7.1807 alpha+bet : -6.6242
Fermi energy: 0.7559766915
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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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 1004.60753 1004.60753 1004.60753
Ewald -5134.34436 -8269.33942 -5001.80649 653.61696 -1732.74174 935.08925
Hartree 13063.25787 10480.18997 12484.25548 421.87150 -1735.34343 448.32045
E(xc) -4964.78460 -4966.23212 -4963.48364 1.45451 0.59297 1.38698
Local -22876.85994-17200.85508-22352.31607 -1041.77667 3520.77651 -1308.88382
n-local -580.23541 -581.81992 -545.82548 -12.45891 -3.80845 6.56333
augment 254.89367 256.29488 246.23569 0.64143 -2.26077 -5.05091
Kinetic 19033.76768 19096.80291 18895.51126 -20.21216 -37.02042 -104.51759
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -199.6975504 -180.3512546 -232.8217217 3.1366581 10.1946634 -27.0923079
in kB -63.1138808 -56.9995353 -73.5826872 0.9913325 3.2219963 -8.5624520
external PRESSURE = -64.5653678 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5069.42
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.000000000 0.058309038 0.000000000 0.000000000
0.000000000 17.235750000 0.000000000 0.000000000 0.058018943 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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-----------------------------------------------------------------------------------------------
-.160E+02 0.187E+02 0.295E+02 0.846E-12 0.101E-11 0.125E-11 0.160E+02 -.188E+02 -.294E+02 0.304E-01 0.430E-01 0.203E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68174 1.49232 17.06882 0.000445 -0.022634 0.002592
4.51240 1.48166 6.58790 -0.002910 0.022275 0.028270
16.87705 4.75241 0.68277 -0.014791 0.006552 -0.003124
5.33480 4.14165 5.05471 -0.024752 0.013326 -0.001636
1.70017 1.82339 9.01084 0.021349 -0.021779 -0.044240
4.81986 1.80395 13.45281 -0.005014 -0.021217 0.009355
1.63920 4.68903 10.60979 -0.011574 -0.023875 -0.006325
4.62782 4.63723 11.99512 -0.010855 -0.035566 -0.021750
0.30208 7.92528 17.00445 0.020116 -0.001226 -0.009047
4.34559 7.16746 6.14751 0.002314 -0.021208 0.011184
1.16466 10.28368 2.22962 0.000504 0.008962 0.011754
4.20987 9.53362 3.76000 -0.009889 0.000339 -0.009291
1.47730 6.47917 7.93980 0.017925 -0.015124 -0.027412
4.95258 6.87024 14.42454 0.018508 0.035444 0.018062
5.07704 10.02288 13.85953 0.016849 0.030192 -0.013944
1.38328 13.31776 0.05362 0.007849 -0.003506 -0.009848
4.49150 13.84260 7.05254 0.005499 0.009913 0.016512
1.68708 15.96311 2.19314 0.009814 -0.008737 0.001907
4.13374 16.06264 4.65487 0.024813 0.001895 0.006781
1.47519 14.66799 7.97784 0.018682 -0.029504 -0.010789
4.43341 13.08653 14.78720 0.046322 -0.012201 0.028379
1.61026 16.26691 10.72268 0.010057 0.025590 -0.017279
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16.47754 14.62726 4.85968 0.024492 -0.010545 -0.013700
13.72221 14.91921 1.46137 0.005742 0.003261 -0.007687
0.21644 14.76986 14.29043 0.002927 0.000507 0.011087
6.49381 4.21591 7.19887 -0.011886 0.000330 0.044787
7.38292 3.25994 6.01625 -0.012245 0.024223 0.005097
7.49522 5.02338 5.98507 -0.012677 -0.005226 0.001096
3.58231 3.13959 15.10595 0.004187 -0.043770 -0.024628
2.49130 2.03714 14.22337 -0.038424 -0.006922 -0.022546
3.53669 1.40979 15.51846 0.003800 -0.001623 -0.008906
3.34784 7.07638 16.29937 0.002104 0.012256 0.000715
2.51700 6.47793 14.83219 -0.041757 0.007699 -0.027748
3.56677 5.39514 15.78580 0.005869 0.046501 -0.023274
5.16537 8.95886 16.18549 0.000990 0.016761 -0.009924
4.92340 10.70963 16.36560 0.000232 -0.004288 -0.013927
3.63184 9.68547 15.68575 -0.042306 -0.003938 -0.004827
0.39356 16.29315 6.39589 -0.029501 0.000804 0.000329
2.07185 16.73545 6.74966 0.000076 -0.019860 0.011378
1.70314 15.37176 5.66602 0.005150 -0.010893 -0.015723
6.23650 7.45531 3.55219 -0.010044 -0.011167 -0.003247
7.08612 6.76950 4.94605 0.000849 -0.008225 0.040591
7.98899 7.44004 3.57967 0.012715 -0.011372 -0.005803
6.97455 9.73734 16.14675 0.005517 0.038574 0.004954
7.77815 10.55830 14.78058 0.006509 0.016865 -0.031355
8.63850 10.24566 16.27966 0.032985 0.017457 0.014291
7.24126 14.87235 1.20900 -0.006463 -0.024323 -0.007381
6.73252 16.57863 0.98986 -0.007731 -0.002456 0.001083
8.46102 16.19484 1.32184 0.034299 0.003852 -0.006415
16.18726 15.99966 7.68129 0.005272 0.030796 -0.010275
15.68434 16.77636 9.16804 0.002859 0.015332 0.025282
14.52614 16.58035 7.84047 -0.032155 0.011376 -0.009643
12.24719 4.43209 2.49282 -0.022238 -0.009462 0.011652
13.63913 5.55682 2.38153 0.014537 -0.030602 -0.008379
12.65346 5.20069 0.93904 -0.007868 -0.004689 -0.031064
16.97372 15.80935 16.79434 0.041801 -0.005433 -0.009161
15.30669 15.17959 16.85520 -0.002198 0.017894 -0.017387
15.75163 16.58958 0.64747 -0.001240 0.005484 0.011343
14.27881 2.05451 12.57648 0.018140 0.002643 -0.011580
13.45437 3.10681 13.75135 0.003256 0.006764 0.015755
12.50468 1.92797 12.82489 -0.005816 0.007995 -0.006291
0.94061 7.57044 4.64655 -0.018563 -0.045596 0.006220
1.39492 6.11378 3.73364 0.011615 -0.011725 -0.008497
16.94825 6.85812 3.48731 -0.028029 -0.008567 -0.017759
14.58012 9.95339 4.13190 -0.013120 0.015585 -0.011153
15.36875 8.41136 4.53525 0.018361 0.065802 0.017994
14.62042 9.38319 5.81258 -0.019392 0.011049 0.038040
11.36014 14.44212 10.25438 0.009847 -0.024701 0.011341
10.39629 12.98133 10.09613 -0.001487 -0.008895 -0.000973
10.44702 13.82418 11.63888 -0.015720 -0.000069 0.037395
15.70041 13.98327 2.26605 -0.007190 -0.014315 0.006240
16.04814 12.37521 2.93388 0.002574 0.000151 0.006745
14.59983 12.61622 1.95198 -0.024045 -0.006737 -0.013249
13.41749 14.49257 12.71325 -0.002407 0.007784 -0.015915
13.03146 16.20411 12.96776 -0.003582 -0.011551 -0.010624
11.80083 15.10583 12.34862 -0.046484 -0.004768 -0.008416
3.47483 11.71074 6.30314 -0.028926 0.010675 -0.020393
5.24443 11.65824 6.11813 0.024580 0.014100 -0.021892
4.50582 11.51815 7.73135 0.001594 0.029479 0.003234
9.17760 8.10508 9.42070 0.035250 -0.013877 0.016297
8.09654 9.23617 8.58272 -0.005351 -0.047799 -0.003964
7.49802 8.26799 9.94826 -0.023735 -0.009164 0.036152
13.35725 16.53058 4.03928 0.008051 -0.016126 0.012461
14.23669 17.11191 2.61638 0.045627 -0.004321 -0.029128
12.98440 0.90528 3.38149 -0.001905 -0.048033 -0.019962
13.68586 3.96991 6.19956 -0.000129 -0.000393 0.043975
13.68712 4.77679 4.63328 0.012200 -0.040158 0.011580
12.90278 3.18715 4.80289 -0.006985 -0.011530 0.000390
15.82306 6.71729 7.02043 -0.002994 -0.017502 -0.025489
11.01345 6.36628 8.15169 -0.026892 -0.012934 0.010775
0.67530 9.26841 8.95276 0.009056 -0.010840 -0.008408
16.12321 11.92259 11.10826 -0.008078 -0.005912 0.010172
10.12480 9.22675 13.41018 0.004669 -0.038487 -0.039140
9.13349 6.47090 16.41623 -0.001416 -0.017721 -0.024459
15.03217 6.95759 0.63766 -0.030825 0.012663 0.004016
10.67422 7.74739 15.43740 -0.009423 0.007187 -0.005985
12.04712 7.12183 14.47483 0.037545 0.009928 -0.035382
10.89464 5.98433 15.20525 0.017338 0.022613 0.012693
-----------------------------------------------------------------------------------
total drift: 0.025513 -0.027275 0.062509
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2278.7912133851 eV
energy without entropy= -2278.8152081329 energy(sigma->0) = -2278.79921163
d Force = 0.8497024E-02[-0.254E-02, 0.195E-01] d Energy = 0.8583416E-02-0.864E-04
d Force =-0.3141661E+02[-0.314E+02,-0.314E+02] d Ewald =-0.3141663E+02 0.211E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.008583 1 .order -0.008497 -0.019538 0.002544
(g-gl).g = 0.191E-01 g.g = 0.248E-01 gl.gl = 0.413E-01
g(Force) = 0.248E-01 g(Stress)= 0.000E+00 ortho = 0.440E-04
gamma = 0.46254
trial = 0.78791
opt step = 0.69898 (harmonic = 0.69713) maximal distance =0.00338007
next E = -2278.791357 (d E = -0.00873)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 7 -------------------------------------------
--------------------------------------- Iteration 7( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.8551391E-04 (-0.3041636E-02)
number of electron 1204.0000261 magnetization
augmentation part 53.9915093 magnetization
free energy = -0.227879130410E+04 energy without entropy= -0.227881533316E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.4176152E-04 (-0.6748159E-04)
number of electron 1204.0000261 magnetization
augmentation part 53.9918562 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8741
0.8741
free energy = -0.227879134586E+04 energy without entropy= -0.227881536545E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) : 0.1173471E-04 (-0.2129593E-05)
number of electron 1204.0000261 magnetization
augmentation part 53.9918195 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4037
1.0772 1.7303
free energy = -0.227879133413E+04 energy without entropy= -0.227881534559E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) : 0.4551679E-05 (-0.2404888E-05)
number of electron 1204.0000261 magnetization
augmentation part 53.9918195 magnetization
free energy = -0.227879132958E+04 energy without entropy= -0.227881533660E+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 -89.5411 2 -90.0171 3 -90.3392 4 -88.7192 5 -89.6806
6 -88.9460 7 -90.0610 8 -89.3148 9 -89.2957 10 -88.8827
11 -89.1117 12 -88.8992 13 -89.4491 14 -88.7716 15 -88.6290
16 -89.9116 17 -89.9522 18 -90.1900 19 -91.0506 20 -89.6396
21 -88.6951 22 -89.5331 23 -89.0558 24 -88.2263 25 -90.1697
26 -89.0964 27 -89.3426 28 -90.1140 29 -89.1602 30 -89.2139
31 -87.7328 32 -89.1890 33 -89.3754 34 -89.1916 35 -90.0369
36 -88.8875 37 -88.5930 38 -89.3143 39 -87.9945 40 -90.6994
41 -91.3987 42 -90.9947 43 -90.1581 44 -89.0361 45 -89.9199
46 -89.2513 47 -90.1544 48 -88.5933 49 -90.5349 50 -89.1900
51 -88.9316 52 -89.3533 53 -88.6049 54 -89.4003 55 -89.5010
56 -89.3072 57 -89.2735 58 -89.0161 59 -89.0861 60 -89.4338
61 -89.5104 62 -89.5222 63 -89.7610 64 -89.8250 65 -88.0984
66 -90.4616 67 -90.2452 68 -89.3483 69 -89.8647 70 -54.0781
71 -54.2977 72 -52.8843 73 -53.4417 74 -52.8886 75 -53.3591
76 -53.1138 77 -53.1055 78 -54.7760 79 -52.7588 80 -53.0003
81 -53.4014 82 -53.2751 83 -52.9382 84 -52.8793 85 -53.1187
86 -53.2387 87 -52.3036 88 -52.5211 89 -53.6947 90 -53.1120
91 -52.8317 92 -53.4196 93 -51.9002 94 -53.4174 95 -54.2376
96 -52.8981 97 -53.4484 98 -53.1491 99 -53.4050 100 -53.3058
101 -54.4157 102 -53.1867 103 -53.1252 104 -53.1747 105 -53.4070
106 -53.3835 107 -52.5941 108 -52.9008 109 -52.7500 110 -52.5539
111 -53.1606 112 -52.4492 113 -51.6128 114 -54.5598 115 -52.8690
116 -53.7797 117 -53.2025 118 -52.6832 119 -53.3777 120 -52.9049
121 -52.8149 122 -53.1808 123 -52.6894 124 -53.1525 125 -52.6653
126 -53.6304 127 -53.4113 128 -54.0947 129 -75.3332 130 -75.0646
131 -75.3205 132 -75.4539 133 -75.0976 134 -75.4094 135 -74.9501
136 -75.2545 137 -75.7292 138 -76.5309 139 -75.2092 140 -74.9557
141 -75.5866 142 -75.5847 143 -74.6463 144 -75.7053 145 -75.9944
146 -75.6760 147 -76.0018 148 -77.2965 149 -76.0995 150 -75.5586
151 -75.5492 152 -75.3650 153 -75.1536 154 -75.2332 155 -75.5709
156 -75.5628 157 -75.3044 158 -75.6483 159 -75.5856 160 -75.4662
161 -74.4326 162 -75.1902 163 -71.5715 164 -74.4588 165 -75.0099
166 -75.0227 167 -75.3516 168 -74.8713 169 -75.4113 170 -75.0297
171 -75.2631 172 -74.9198 173 -75.2807 174 -74.9523 175 -75.1772
176 -75.1527 177 -74.7005 178 -73.5177 179 -76.0836 180 -76.0256
181 -76.1139 182 -77.2708 183 -75.6610 184 -75.5500 185 -75.2200
186 -75.4359 187 -75.1231 188 -75.4035 189 -74.1927 190 -75.8597
191 -76.5241 192 -75.7404 193 -74.9297 194 -75.5186 195 -75.0530
196 -75.4188 197 -75.5012 198 -75.4453 199 -75.5274 200 -75.3869
201 -75.2940 202 -75.1499 203 -75.5082 204 -75.4322 205 -75.4483
206 -75.3843 207 -75.2043 208 -75.6513 209 -75.6091 210 -75.4169
211 -75.4572 212 -75.5436 213 -75.3969 214 -75.3491 215 -75.5508
216 -75.1901 217 -36.7957 218 -35.8452 219 -35.1768 220 -37.0140
221 -35.7864 222 -37.1064 223 -35.1851 224 -35.0834 225 -35.4823
226 -34.9573 227 -33.9914 228 -35.3141 229 -37.6314 230 -35.2680
231 -35.4531 232 -35.4311 233 -36.6833 234 -36.6743 235 -35.6309
236 -36.0398 237 -35.4387 238 -37.6733 239 -38.0079 240 -36.9415
241 -37.1726 242 -36.7190 243 -37.1052 244 -37.0281 245 -37.0432
246 -36.5921 247 -36.8287 248 -37.2545 249 -37.1027 250 -36.5858
251 -36.9020 252 -36.9249 253 -37.1022 254 -36.2293 255 -36.1605
256 -36.8805 257 -37.0068 258 -36.4620 259 -37.1560 260 -36.0844
261 -37.3651 262 -38.0796 263 -36.8746 264 -37.2667 265 -36.9980
266 -37.1301 267 -37.1854 268 -37.0379 269 -36.8626 270 -37.2284
271 -37.3096 272 -36.9746 273 -37.7498 274 -37.9656 275 -36.9927
276 -37.1907 277 -36.8487 278 -37.2520 279 -36.9779 280 -37.0700
281 -36.5153 282 -36.6305 283 -37.2559 284 -37.1033 285 -36.7538
286 -36.8321 287 -36.8528 288 -37.1230 289 -36.1973 290 -36.6506
291 -36.8924 292 -37.0195 293 -36.3802 294 -37.0890 295 -36.1278
296 -37.4193 297 -38.2528 298 -36.9337 299 -37.1187 300 -36.9426
301 -37.1380 302 -37.2894 303 -37.0375 304 -37.0165 305 -37.2005
306 -37.4281 307 -37.1888 308 -36.5988 309 -36.5640 310 -36.6787
311 -36.7861 312 -36.7481 313 -36.8152 314 -36.6208 315 -36.6451
316 -36.6708 317 -36.3364 318 -36.2038 319 -36.5392 320 -37.0860
321 -36.9825 322 -37.1672 323 -36.3646 324 -36.4708 325 -36.4381
326 -35.5517 327 -35.5471 328 -35.5383 329 -37.7329 330 -38.0948
331 -38.0644 332 -36.8747 333 -36.7437 334 -36.8608 335 -37.6034
336 -37.4666 337 -37.2212 338 -37.1549 339 -37.1385 340 -37.3155
341 -36.5248 342 -36.6079 343 -36.4823 344 -37.1722 345 -37.2357
346 -37.2686 347 -36.6827 348 -36.6906 349 -36.6669 350 -36.7030
351 -36.6228 352 -36.5678 353 -37.0210 354 -36.9692 355 -36.9453
356 -36.5643 357 -36.6600 358 -36.5254 359 -36.8721 360 -36.8901
361 -37.0255 362 -36.4704 363 -36.5449 364 -36.5411 365 -37.4236
366 -37.6307 367 -37.5405 368 -37.1641 369 -37.2162 370 -37.3407
371 -39.2261 372 -36.7353 373 -37.0305 374 -39.7715 375 -39.6037
376 -38.9801 377 -39.7624 378 -36.3640 379 -36.5341 380 -36.2221
E-fermi : 0.7544 XC(G=0): -7.1808 alpha+bet : -6.6242
Fermi energy: 0.7543677109
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6571 2.00000
2 -21.2187 2.00000
3 -20.6724 2.00000
4 -20.5313 2.00000
5 -20.5224 2.00000
6 -20.4041 2.00000
7 -20.3575 2.00000
8 -20.2699 2.00000
9 -20.2497 2.00000
10 -20.2167 2.00000
11 -20.1994 2.00000
12 -20.1748 2.00000
13 -20.1612 2.00000
14 -20.1186 2.00000
15 -20.1177 2.00000
16 -20.0838 2.00000
17 -20.0336 2.00000
18 -19.9327 2.00000
19 -19.8839 2.00000
20 -19.8412 2.00000
21 -19.8158 2.00000
22 -19.7834 2.00000
23 -19.7490 2.00000
24 -19.7311 2.00000
25 -19.7081 2.00000
26 -19.6925 2.00000
27 -19.6825 2.00000
28 -19.6452 2.00000
29 -19.6378 2.00000
30 -19.6220 2.00000
31 -19.5945 2.00000
32 -19.5760 2.00000
33 -19.5309 2.00000
34 -19.5003 2.00000
35 -19.4809 2.00000
36 -19.4621 2.00000
37 -19.4364 2.00000
38 -19.4149 2.00000
39 -19.3619 2.00000
40 -19.3382 2.00000
41 -19.3238 2.00000
42 -19.3186 2.00000
43 -19.2958 2.00000
44 -19.2870 2.00000
45 -19.2482 2.00000
46 -19.2434 2.00000
47 -19.2120 2.00000
48 -19.2031 2.00000
49 -19.1977 2.00000
50 -19.1586 2.00000
51 -19.1559 2.00000
52 -19.1422 2.00000
53 -19.1157 2.00000
54 -19.0974 2.00000
55 -19.0804 2.00000
56 -19.0628 2.00000
57 -19.0499 2.00000
58 -19.0425 2.00000
59 -19.0267 2.00000
60 -18.9966 2.00000
61 -18.9848 2.00000
62 -18.9682 2.00000
63 -18.9638 2.00000
64 -18.9507 2.00000
65 -18.9227 2.00000
66 -18.8789 2.00000
67 -18.8781 2.00000
68 -18.8689 2.00000
69 -18.8658 2.00000
70 -18.8069 2.00000
71 -18.8045 2.00000
72 -18.7927 2.00000
73 -18.7845 2.00000
74 -18.7476 2.00000
75 -18.7173 2.00000
76 -18.6818 2.00000
77 -18.6670 2.00000
78 -18.6479 2.00000
79 -18.6368 2.00000
80 -18.5918 2.00000
81 -18.4985 2.00000
82 -18.3812 2.00000
83 -18.3491 2.00000
84 -18.3300 2.00000
85 -18.0573 2.00000
86 -18.0036 2.00000
87 -17.1563 2.00000
88 -15.1866 2.00000
89 -13.6310 2.00000
90 -13.5798 2.00000
91 -13.2429 2.00000
92 -13.0633 2.00000
93 -12.9699 2.00000
94 -12.8625 2.00000
95 -12.7899 2.00000
96 -12.7605 2.00000
97 -12.7410 2.00000
98 -12.6885 2.00000
99 -12.6403 2.00000
100 -12.5731 2.00000
101 -12.5428 2.00000
102 -12.5021 2.00000
103 -12.4819 2.00000
104 -12.4370 2.00000
105 -12.4148 2.00000
106 -12.3867 2.00000
107 -12.3549 2.00000
108 -12.3261 2.00000
109 -12.3035 2.00000
110 -12.2865 2.00000
111 -12.2473 2.00000
112 -12.2369 2.00000
113 -12.2129 2.00000
114 -12.1674 2.00000
115 -12.1571 2.00000
116 -12.1254 2.00000
117 -12.1206 2.00000
118 -12.0837 2.00000
119 -12.0678 2.00000
120 -12.0166 2.00000
121 -11.9993 2.00000
122 -11.9635 2.00000
123 -11.9388 2.00000
124 -11.9350 2.00000
125 -11.9054 2.00000
126 -11.8878 2.00000
127 -11.8682 2.00000
128 -11.8520 2.00000
129 -11.8396 2.00000
130 -11.7941 2.00000
131 -11.7724 2.00000
132 -11.7529 2.00000
133 -11.7315 2.00000
134 -11.6978 2.00000
135 -11.6382 2.00000
136 -11.6274 2.00000
137 -11.6161 2.00000
138 -11.6060 2.00000
139 -11.5396 2.00000
140 -11.5354 2.00000
141 -11.4828 2.00000
142 -11.4271 2.00000
143 -11.4107 2.00000
144 -11.3314 2.00000
145 -11.1782 2.00000
146 -11.0875 2.00000
147 -11.0634 2.00000
148 -10.6435 2.00000
149 -10.4976 2.00000
150 -10.3978 2.00000
151 -10.1611 2.00000
152 -10.1123 2.00000
153 -10.0788 2.00000
154 -9.8942 2.00000
155 -9.8474 2.00000
156 -9.8312 2.00000
157 -9.7912 2.00000
158 -9.6702 2.00000
159 -9.6106 2.00000
160 -9.5031 2.00000
161 -9.4921 2.00000
162 -9.4178 2.00000
163 -9.3928 2.00000
164 -9.3508 2.00000
165 -9.3265 2.00000
166 -9.2154 2.00000
167 -9.2012 2.00000
168 -9.1787 2.00000
169 -9.0968 2.00000
170 -9.0087 2.00000
171 -8.9871 2.00000
172 -8.9398 2.00000
173 -8.8990 2.00000
174 -8.8517 2.00000
175 -8.8199 2.00000
176 -8.7485 2.00000
177 -8.7139 2.00000
178 -8.6702 2.00000
179 -8.6035 2.00000
180 -8.4678 2.00000
181 -8.4204 2.00000
182 -8.3455 2.00000
183 -8.2941 2.00000
184 -8.2384 2.00000
185 -8.2081 2.00000
186 -8.1842 2.00000
187 -8.1127 2.00000
188 -8.1013 2.00000
189 -8.0521 2.00000
190 -7.9966 2.00000
191 -7.9767 2.00000
192 -7.9326 2.00000
193 -7.8609 2.00000
194 -7.7996 2.00000
195 -7.7534 2.00000
196 -7.7176 2.00000
197 -7.6814 2.00000
198 -7.6449 2.00000
199 -7.6142 2.00000
200 -7.5893 2.00000
201 -7.5559 2.00000
202 -7.5331 2.00000
203 -7.4954 2.00000
204 -7.4506 2.00000
205 -7.4271 2.00000
206 -7.3547 2.00000
207 -7.3509 2.00000
208 -7.3021 2.00000
209 -7.2829 2.00000
210 -7.2585 2.00000
211 -7.2214 2.00000
212 -7.2024 2.00000
213 -7.1601 2.00000
214 -7.1449 2.00000
215 -7.1055 2.00000
216 -7.0648 2.00000
217 -7.0409 2.00000
218 -7.0030 2.00000
219 -6.9812 2.00000
220 -6.9399 2.00000
221 -6.9053 2.00000
222 -6.8308 2.00000
223 -6.8031 2.00000
224 -6.7671 2.00000
225 -6.7262 2.00000
226 -6.7116 2.00000
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soft charge-density along one line, spin component 1
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pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1004.60753 1004.60753 1004.60753
Ewald -5136.95928 -8268.25213 -5003.82737 653.60519 -1732.12662 934.98761
Hartree 13061.61603 10479.50351 12483.31124 421.71337 -1734.72014 448.38102
E(xc) -4964.73551 -4966.18238 -4963.43481 1.45436 0.59333 1.38685
Local -22872.74850-17200.85735-22349.51424 -1041.59187 3519.52210 -1308.86122
n-local -580.31542 -581.75152 -545.90403 -12.44627 -3.80685 6.55726
augment 254.89393 256.27860 246.23821 0.64036 -2.26026 -5.05022
Kinetic 19033.69765 19096.27112 18895.45919 -20.22902 -37.02300 -104.49538
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -199.9435656 -180.3826179 -233.0642779 3.1461302 10.1785662 -27.0940730
in kB -63.1916332 -57.0094476 -73.6593464 0.9943261 3.2169088 -8.5630098
external PRESSURE = -64.6201424 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5069.42
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.534E+02 -.853E+01 -.299E+02 0.585E+02 0.784E+01 0.317E+02 -.507E+01 0.671E+00 -.180E+01 0.155E-03 -.143E-03 -.106E-03
0.363E+01 -.534E+02 0.141E+02 -.383E+01 0.582E+02 -.164E+02 0.193E+00 -.485E+01 0.229E+01 0.861E-05 -.271E-04 -.197E-03
0.298E+02 -.138E+02 -.450E+02 -.330E+02 0.139E+02 0.494E+02 0.315E+01 -.131E+00 -.441E+01 -.962E-04 -.131E-03 -.294E-04
-.160E+02 0.203E+02 -.437E+02 0.165E+02 -.232E+02 0.483E+02 -.500E+00 0.289E+01 -.461E+01 -.413E-05 -.209E-04 0.565E-04
-.528E+02 0.292E+01 0.955E+01 0.577E+02 -.299E+01 -.120E+02 -.481E+01 0.600E-01 0.241E+01 0.875E-04 0.395E-04 -.649E-04
0.874E+01 -.455E+02 -.187E+02 -.101E+02 0.504E+02 0.201E+02 0.137E+01 -.499E+01 -.135E+01 -.428E-04 0.635E-04 0.127E-05
0.107E+02 -.222E+02 -.431E+02 -.111E+02 0.232E+02 0.486E+02 0.394E+00 -.957E+00 -.542E+01 -.123E-03 0.752E-04 0.184E-03
0.999E+01 -.532E+02 0.196E+02 -.104E+02 0.581E+02 -.219E+02 0.393E+00 -.489E+01 0.230E+01 -.987E-04 0.109E-03 0.363E-04
0.344E+02 0.184E+02 0.169E+02 -.387E+02 -.213E+02 -.184E+02 0.425E+01 0.291E+01 0.151E+01 -.156E-03 -.693E-05 0.177E-04
0.231E+02 -.578E+02 -.646E+02 -.216E+02 0.623E+02 0.710E+02 -.147E+01 -.447E+01 -.637E+01 -.137E-03 0.312E-05 0.800E-04
0.808E+01 0.239E+02 -.407E+02 -.119E+02 -.272E+02 0.431E+02 0.378E+01 0.335E+01 -.239E+01 0.565E-04 -.325E-04 0.389E-04
-.338E+02 -.596E+02 -.102E+02 0.372E+02 0.639E+02 0.904E+01 -.342E+01 -.429E+01 0.113E+01 0.224E-04 0.481E-04 0.761E-04
-.224E+02 -.296E+01 0.908E+02 0.213E+02 0.565E+01 -.985E+02 0.114E+01 -.269E+01 0.776E+01 0.822E-04 -.632E-04 0.822E-04
0.220E+01 0.103E+03 0.406E+02 -.235E+01 -.110E+03 -.440E+02 0.156E+00 0.763E+01 0.333E+01 0.218E-04 -.737E-04 -.601E-04
-.291E+02 0.488E+02 0.638E+02 0.317E+02 -.529E+02 -.706E+02 -.259E+01 0.412E+01 0.670E+01 -.129E-03 -.169E-03 0.223E-04
-.575E+02 0.479E+02 0.105E+02 0.637E+02 -.523E+02 -.131E+02 -.622E+01 0.439E+01 0.258E+01 0.559E-04 -.444E-04 0.449E-04
0.372E+02 -.319E+02 0.124E+02 -.411E+02 0.360E+02 -.120E+02 0.388E+01 -.414E+01 -.388E+00 -.152E-03 -.730E-04 -.214E-04
-.205E+02 -.301E+01 0.604E+02 0.237E+02 0.392E+01 -.649E+02 -.309E+01 -.901E+00 0.450E+01 0.948E-04 -.163E-03 -.234E-03
0.188E+02 0.429E+02 0.102E+02 -.216E+02 -.479E+02 -.112E+02 0.281E+01 0.496E+01 0.103E+01 -.156E-03 -.322E-03 -.126E-03
-----------------------------------------------------------------------------------------------
-.160E+02 0.188E+02 0.295E+02 0.384E-12 -.732E-12 -.728E-13 0.160E+02 -.188E+02 -.294E+02 0.212E-02 0.675E-02 0.401E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68182 1.49221 17.06883 -0.001196 -0.019734 0.001995
4.51233 1.48164 6.58785 -0.001272 0.019857 0.029478
16.87701 4.75244 0.68275 -0.013235 0.002143 -0.000252
5.33470 4.14157 5.05467 -0.019204 0.014571 -0.001084
1.70025 1.82338 9.01080 0.018583 -0.019788 -0.042844
4.81985 1.80387 13.45276 -0.004609 -0.017737 0.012855
1.63914 4.68906 10.60979 -0.008870 -0.020673 -0.003477
4.62780 4.63713 11.99514 -0.009989 -0.028746 -0.022938
0.30216 7.92536 17.00438 0.017478 -0.001449 -0.007795
4.34556 7.16749 6.14752 0.002489 -0.019516 0.011477
1.16469 10.28364 2.22962 0.000236 0.008152 0.011319
4.20975 9.53383 3.76006 -0.005878 -0.002259 -0.012464
1.47731 6.47913 7.93969 0.017259 -0.013027 -0.024004
4.95260 6.87034 14.42457 0.016407 0.029889 0.018495
5.07707 10.02301 13.85948 0.016249 0.027050 -0.010985
1.38337 13.31775 0.05355 0.006512 -0.003650 -0.008514
4.49154 13.84245 7.05256 0.004789 0.013674 0.015455
1.68705 15.96309 2.19318 0.009574 -0.007327 0.002895
4.13380 16.06254 4.65489 0.022488 0.003296 0.002232
1.47516 14.66789 7.97783 0.019191 -0.025296 -0.009805
4.43342 13.08654 14.78728 0.043572 -0.011487 0.025717
1.61033 16.26691 10.72262 0.008816 0.021597 -0.013063
4.64803 15.94632 12.37638 0.007736 0.010033 0.003138
6.90421 2.11488 15.69857 -0.014914 -0.017086 -0.033720
9.98205 1.60388 6.53670 -0.003565 -0.001164 0.016895
7.06149 5.26192 2.94383 0.005279 -0.010351 0.022611
9.74771 4.08013 4.27917 0.001118 0.016654 0.000699
7.27107 1.46312 8.43589 -0.008832 0.010155 -0.019320
9.87659 2.05048 14.61991 0.007470 -0.070694 0.070804
7.52296 4.35803 9.99255 -0.066428 0.008082 -0.053948
9.80505 4.39482 12.43936 -0.003781 -0.017763 -0.037220
7.22603 7.03813 0.33146 -0.000707 0.015791 -0.024990
9.98800 7.38415 5.65732 -0.016299 -0.022396 -0.010626
6.98991 9.93322 2.01542 -0.003918 0.084353 -0.030224
9.74354 10.21582 3.88867 0.007385 0.009412 -0.019017
7.65246 6.89001 7.90282 -0.013443 -0.014754 -0.031192
7.63977 11.22832 11.32044 -0.005848 0.020561 0.016953
10.27050 11.42834 12.86714 0.000048 0.005569 0.041972
7.18936 12.24819 16.60694 0.012595 -0.017789 0.001090
10.24649 13.31383 6.58676 -0.010409 -0.009156 0.006855
7.11750 16.04708 3.33188 -0.011121 -0.010116 0.004675
9.99193 16.06277 4.70236 -0.022159 -0.000047 -0.008357
7.47238 13.71103 8.62092 -0.010874 -0.001278 -0.015615
10.23146 13.85567 14.77181 -0.051236 -0.039268 0.032648
7.35973 16.22018 10.60244 0.000295 0.007196 0.019217
9.58598 16.58685 13.02241 0.004071 -0.050126 0.002459
12.33908 1.15893 16.72023 0.000081 -0.004159 0.004291
15.96881 1.31718 7.53168 0.032799 0.022070 -0.011983
14.06957 3.27092 1.48661 0.004343 -0.017611 -0.003667
15.38773 3.00690 4.65587 0.007555 0.006910 -0.004953
12.91539 1.80872 8.96703 0.001487 -0.036111 -0.017752
15.45858 0.14968 15.57956 0.002515 0.004792 -0.004391
13.02606 3.88572 11.43591 0.039158 -0.016927 -0.004950
15.90038 5.04130 12.26931 0.010992 0.020588 -0.008462
13.26537 8.06332 16.96671 -0.009873 0.007685 -0.017861
16.99816 5.54521 5.57903 -0.015018 -0.023995 -0.012606
12.13705 10.60626 1.53512 -0.003428 0.017304 0.009388
16.79609 10.35724 5.16482 0.011654 0.023530 -0.000401
15.29455 8.21062 14.39262 -0.009880 0.000461 0.001087
12.36062 12.20234 11.09827 0.008325 0.003403 0.043582
14.93079 11.32289 12.93960 -0.017894 0.004594 -0.012738
12.63114 13.63901 16.83026 -0.029701 0.009581 -0.016006
16.03875 13.13722 6.79787 0.014294 -0.001010 0.012030
11.95511 16.34252 2.01728 -0.019314 -0.024201 -0.003556
14.36046 13.48290 4.30976 0.006505 0.005283 0.006295
13.17910 13.32350 8.49260 -0.006198 0.003606 -0.026013
15.66558 13.34602 15.27323 -0.005839 0.013293 0.016369
13.63887 15.84964 10.68119 -0.002639 0.018824 -0.008296
16.18746 16.02990 12.73989 -0.004139 -0.002093 -0.019333
1.37067 0.57173 1.55455 -0.002687 -0.003065 -0.011545
0.90604 3.43463 0.01543 -0.011962 0.005640 0.001923
4.03929 5.45885 5.37812 0.008769 -0.002338 0.007805
3.22654 2.15740 7.87296 -0.013853 -0.009164 -0.012739
5.82155 5.04465 10.58458 0.025971 0.021651 0.023196
17.05032 9.16349 1.25405 0.000960 0.007550 0.001714
2.78356 9.25976 2.49522 -0.017427 -0.020575 0.024919
2.82979 7.60478 7.26826 0.001720 -0.012115 -0.010525
17.14361 8.43262 9.18267 0.033756 0.007233 -0.015725
3.99352 11.61457 13.55935 0.008036 -0.008936 -0.001961
6.44820 10.17102 12.44465 0.009053 0.000829 0.006193
16.95414 8.54812 15.27754 -0.023037 0.021181 0.023482
1.45390 12.09062 1.55659 -0.017761 -0.004685 0.000870
4.82541 14.88105 14.00101 -0.016840 0.002480 -0.010659
3.14705 15.41204 11.37042 -0.015627 0.010367 0.010898
3.05177 13.04699 16.25031 -0.017830 -0.019168 -0.016546
10.49149 5.78987 4.71892 -0.013092 0.003204 0.009388
11.52853 4.98046 11.73148 -0.022445 0.004793 0.012940
8.56574 2.93378 15.59970 0.007870 0.019968 -0.043870
10.16099 11.51515 5.56854 -0.008509 0.007725 0.003044
5.82411 7.31433 7.40058 0.018002 0.017557 -0.014838
6.51000 6.78598 15.63646 -0.008803 -0.025555 0.012528
6.90175 12.32497 9.86706 0.006368 0.001420 0.002103
8.82499 12.94398 15.55099 0.025921 0.017575 0.008468
15.85326 1.44963 5.61576 -0.009182 0.000959 0.017696
15.29755 2.55955 2.73651 -0.025552 -0.044530 0.013351
14.67766 2.33054 8.42717 -0.028357 0.027095 -0.015822
11.65956 2.02754 7.42340 -0.018556 0.022711 0.024394
12.71459 0.12956 9.91354 0.007618 -0.004143 -0.001129
15.40689 6.36755 13.67762 0.001355 0.012776 -0.011965
13.58292 0.37286 15.55001 0.005166 -0.020131 0.000125
11.77029 7.02579 7.69455 -0.004262 0.016333 -0.006182
14.68997 9.44832 13.06121 0.014458 -0.002974 0.018468
11.79754 11.99592 0.26284 0.013397 -0.007449 0.007540
15.59984 14.33754 5.45543 -0.026991 0.014326 0.011514
12.64859 14.72244 1.28309 -0.022614 -0.012359 -0.002789
16.40669 14.45777 13.83218 -0.010056 -0.014576 -0.008944
6.81131 4.18568 6.15210 0.048943 -0.011335 -0.016936
3.48204 2.12582 14.68821 0.017727 0.031492 0.038610
3.44283 6.42870 15.42145 0.024684 -0.030932 0.020499
4.72549 9.85011 15.72341 0.048093 0.005517 0.026732
1.39106 15.89304 6.58322 0.027907 0.011044 0.003451
7.10049 6.85827 3.85878 -0.001985 0.001706 -0.013148
7.65916 10.53666 15.87018 -0.033497 -0.005881 0.010573
7.42140 15.92842 1.54745 -0.027024 0.026537 0.039806
15.57490 16.81048 8.07453 0.023433 -0.002671 -0.020267
13.08167 4.77122 1.85700 0.018400 -0.000401 0.002577
15.91447 16.08428 16.83031 -0.039820 -0.022332 -0.004375
13.35558 2.61943 12.76978 -0.014741 0.006201 -0.002232
0.56184 6.62117 4.23994 0.021555 0.019186 0.019806
15.20139 9.44208 4.88116 0.019523 -0.030007 -0.027787
11.05797 13.53686 10.78222 0.020968 0.020655 -0.024787
15.24124 13.08506 2.70579 0.021765 0.023598 -0.004411
12.85566 15.34384 12.30235 0.031044 0.010253 -0.001326
4.42577 12.01829 6.75296 0.003967 0.032639 0.010262
8.14817 8.24819 9.06384 -0.007247 0.020863 -0.032090
13.25872 17.10967 3.11207 -0.028555 0.032358 0.018068
13.76278 3.79404 5.12168 -0.004954 0.021168 -0.032642
11.41715 6.93935 15.35989 -0.061522 -0.021345 0.007287
4.67524 2.63970 5.41608 -0.001840 0.000396 0.000459
5.78893 4.29990 3.44861 0.000360 0.016876 0.002719
0.36477 1.70720 8.05126 -0.033099 -0.009439 0.001581
1.82437 0.52294 10.02785 -0.019988 -0.016633 0.018847
4.78299 3.03278 12.35983 -0.004698 0.049882 -0.008108
1.53480 3.16151 9.99093 0.003604 0.026646 0.017844
4.98637 5.64591 13.25844 -0.010167 0.004527 -0.017588
2.99337 4.83141 11.55132 0.019323 -0.020485 -0.001592
16.33159 1.39947 16.31782 0.006803 -0.009654 -0.002411
16.82807 6.29903 0.10009 0.004477 -0.017156 0.014311
4.32981 8.31396 4.90468 -0.001313 -0.026492 0.007284
5.63962 9.74190 2.97590 0.004933 -0.027204 0.003881
0.96445 5.38919 6.79819 0.007646 0.015761 0.015728
1.87438 5.71800 9.33493 -0.007278 -0.028017 0.005035
4.79295 8.32972 13.59621 0.007932 -0.025391 -0.004314
0.09984 7.39229 8.20420 -0.008127 -0.021793 -0.014436
4.29563 14.73430 5.62060 -0.002028 0.035141 0.002382
1.66077 14.82514 0.95571 -0.001450 -0.005276 0.018807
4.09628 0.13791 5.64757 0.010971 0.005072 -0.010353
5.63093 16.13944 3.84942 0.007038 -0.001522 0.010198
3.01929 15.98891 3.38792 -0.012411 0.004616 -0.002833
3.09937 14.16617 7.95508 -0.022744 0.001497 -0.001878
0.24947 13.54454 7.69444 -0.003595 0.010318 -0.006166
1.13429 15.26506 9.47288 0.000362 0.019601 0.003344
4.58776 0.32388 12.77239 0.003313 -0.001329 -0.003907
5.93982 15.80318 11.31371 -0.005269 0.031671 -0.000535
17.02813 13.22798 16.34657 -0.009774 0.010396 -0.004294
9.67563 2.89947 5.49960 -0.002781 -0.009334 -0.004103
8.39958 4.31938 3.34063 -0.007063 0.022192 0.008043
8.64869 1.35570 7.49298 0.002839 0.011467 -0.006202
5.94391 1.24456 7.42698 0.016255 0.013215 0.017883
7.25492 0.30341 9.60872 0.011497 0.005850 -0.003775
10.18531 2.88545 13.23781 0.013132 0.026469 -0.065010
7.22706 2.91641 9.18092 0.010772 -0.003797 -0.002277
9.18464 5.41298 13.46285 -0.002354 -0.013174 0.013504
8.74852 4.13320 11.05946 0.083548 -0.009679 0.061215
6.28290 1.80327 14.19705 0.025547 0.008632 0.016297
6.88194 5.71663 1.34836 -0.004553 0.014241 0.018338
9.85270 8.73596 4.68125 0.000656 -0.009102 0.005357
7.04112 8.46855 1.17151 0.001636 -0.043077 -0.014588
10.92435 10.39206 2.69518 -0.007657 -0.019573 -0.001162
8.29164 10.15118 3.09477 0.012011 -0.035970 0.004494
8.67054 7.01456 6.58447 -0.019036 0.000679 0.021521
7.87871 5.47206 8.76617 -0.008453 -0.023696 0.015726
10.14108 10.10232 13.82723 0.010827 0.089460 0.030848
10.86788 12.68640 13.72976 -0.000759 0.003827 -0.019253
11.34357 11.01701 11.66294 0.034567 0.011350 -0.037462
8.82114 11.92761 12.26105 -0.058663 -0.007788 -0.034087
8.85598 6.96320 0.05728 -0.021414 0.023019 0.034794
6.88152 11.24955 1.08772 0.000566 -0.077068 0.034312
10.28209 14.68864 5.57184 0.001491 0.016629 0.010923
10.20067 0.20613 5.57543 -0.009346 0.006876 0.007054
10.69892 16.10936 3.18897 0.027500 0.007937 -0.004718
8.31830 16.00979 4.36535 0.018286 0.003030 0.011028
8.84022 13.43993 7.58811 0.000728 0.015865 0.005202
6.02845 14.09214 7.74509 0.000603 -0.012531 0.007939
9.79869 15.17044 13.84444 -0.015486 0.074232 -0.031747
7.83195 15.00023 9.58564 -0.014683 0.017890 0.003030
9.36100 0.53224 14.14868 0.014086 0.024680 0.000051
8.42255 16.45093 11.84510 -0.005364 -0.010574 -0.007124
5.80925 12.71537 15.63466 -0.059174 0.016658 -0.041844
11.65406 0.18904 0.75958 0.013445 0.001597 -0.006687
13.23667 2.29788 0.49116 -0.008967 -0.003277 0.008678
16.61615 4.10410 4.87509 0.004729 0.012749 0.016767
12.64369 3.05510 10.03893 -0.000960 -0.002708 0.016050
0.21340 5.13502 11.39126 -0.001107 -0.025050 -0.010902
14.52900 4.75413 11.34720 -0.019591 -0.018025 -0.005754
11.18519 1.81172 15.73158 -0.018302 -0.006019 -0.020526
14.28618 7.48963 0.97727 0.016099 -0.003821 0.011441
12.46845 9.30293 0.54481 0.003347 0.007670 -0.006810
16.44543 11.73454 6.02680 0.000637 0.011766 0.005546
0.42500 10.60585 3.71649 0.000945 0.005889 -0.023092
15.61586 6.16392 6.23292 -0.013564 0.014552 0.026433
11.23197 7.83093 6.64789 0.012250 0.011147 -0.004662
15.29339 11.94847 14.44064 0.005933 0.021339 0.019546
16.28317 11.60974 12.01361 0.008495 -0.005407 0.001699
13.67211 12.10292 12.14660 -0.001862 -0.011572 0.005396
14.13446 8.39760 15.60293 0.006756 -0.003534 -0.019376
12.21477 6.87167 16.55238 0.018207 0.019905 0.043906
14.59430 13.00573 7.66259 -0.006238 0.011746 0.015186
11.74811 13.40461 7.50055 0.014392 0.009325 0.006686
12.97625 12.05487 9.54954 0.017037 0.027230 -0.013126
13.53127 14.67849 9.42804 0.000027 0.020130 -0.000113
15.89273 17.16592 13.95886 -0.001105 -0.021782 0.002662
0.49161 16.32193 11.95999 -0.020536 -0.009148 0.007581
15.16655 16.08646 11.40268 0.006462 -0.013821 0.008141
14.21721 13.58432 16.15453 0.009182 0.000007 -0.006545
11.56895 14.25402 15.70747 0.044902 -0.028815 0.035721
16.92895 4.83002 2.16258 0.001727 0.001672 -0.003950
1.64081 0.97942 16.06788 0.004451 0.033119 0.005314
3.93720 10.79101 4.48947 0.013005 -0.025854 0.018384
0.21595 8.04985 10.19063 0.010352 -0.013001 0.027403
1.75907 7.67568 17.04668 -0.008845 -0.004444 -0.001388
16.11331 8.81288 9.16662 -0.028507 -0.009292 -0.010050
6.99629 0.81769 16.44916 -0.000051 0.008884 -0.005859
5.93787 2.97910 16.45313 0.003306 -0.002805 -0.000920
10.72420 3.44488 3.34090 -0.006323 0.025630 0.013610
8.36502 10.16588 10.58570 -0.006423 0.000141 -0.019770
7.05467 13.42376 0.41567 0.002409 -0.031197 0.017930
10.79954 16.95222 12.27571 0.005533 -0.021828 0.001202
15.38650 4.15188 0.46734 0.006342 0.011225 -0.000322
16.12623 3.82858 13.10944 0.000684 0.014027 0.019034
0.60645 9.59687 6.01747 -0.002328 0.027190 0.003877
13.35262 10.81643 2.36432 0.001222 -0.006836 -0.003794
12.16182 7.69453 8.47539 0.000680 0.002533 0.002352
12.60260 6.40681 7.31876 0.016579 -0.008286 -0.015302
13.17454 14.36792 4.11988 -0.002329 -0.001015 -0.001504
0.55657 15.61623 3.09750 0.005741 0.009160 -0.003164
13.81655 12.23092 4.91086 -0.005167 0.003908 0.006700
0.91752 1.02062 2.46101 0.002107 -0.029337 -0.000026
1.87394 3.66169 0.50339 -0.011782 -0.012715 0.000688
3.26972 4.99473 6.01780 0.003480 0.020888 0.007800
2.81188 3.01800 7.30726 -0.001469 -0.027859 0.007587
6.00818 6.13068 10.70430 0.001390 -0.066930 0.003625
16.24401 9.83065 0.89910 0.004500 -0.019246 -0.007382
2.42432 8.21936 2.61987 -0.001960 0.052297 0.001120
2.24787 8.33823 6.67578 -0.002743 -0.029657 0.003561
2.91879 11.41262 13.72240 0.004438 0.004861 0.004846
5.81889 9.66103 11.67925 -0.001754 0.001929 -0.012451
0.60999 8.22458 14.59391 0.010872 -0.013297 -0.007388
0.86137 12.65190 2.30261 -0.000318 -0.021448 -0.000389
5.90071 14.95460 14.25687 0.004534 -0.000434 0.004704
2.72127 14.53895 11.90429 0.007650 0.058479 -0.008421
3.11197 11.94761 16.40337 -0.006737 0.023657 -0.006522
10.76155 6.13113 3.69806 -0.012922 -0.018367 -0.002136
11.32215 5.51821 10.78751 0.003091 -0.029362 -0.000514
8.46640 3.92198 15.09716 0.005245 -0.057071 0.003624
11.21091 11.17755 5.67902 0.006730 0.014152 0.001734
5.87592 8.42005 7.51281 0.001249 -0.032221 -0.005914
6.82949 5.73061 15.49332 -0.009632 0.031472 0.010779
6.43898 11.52199 9.25609 0.015341 0.031997 -0.007072
9.40539 12.00870 15.66327 0.003203 0.012831 -0.007233
16.82258 1.09953 5.21468 0.010835 0.013264 -0.003308
15.22238 1.46311 2.66953 -0.005866 0.067077 0.007620
14.58667 3.35888 8.03416 0.003333 -0.057303 0.002338
12.35129 1.82827 6.58083 0.018956 -0.010114 -0.017073
11.97226 16.81335 9.30266 0.004323 0.018607 -0.007560
15.92297 5.86531 14.52350 0.001966 0.024298 -0.008559
13.37031 0.90743 14.60829 0.005246 0.005057 -0.001532
13.59890 9.26005 13.06233 -0.005118 0.015834 0.006222
11.59340 11.42063 16.48995 0.007578 0.016543 -0.009105
15.16180 15.25426 5.87475 0.007876 -0.050863 0.000714
12.41152 13.96461 2.05214 -0.008303 0.029033 -0.006418
16.70276 13.63540 13.15206 -0.007687 0.019757 -0.003956
2.37689 1.04503 1.51421 0.003813 -0.017153 0.000378
1.05944 3.66551 16.09364 -0.006715 -0.014940 -0.003065
3.53245 5.65218 4.41710 0.003987 -0.007518 -0.009601
3.93603 2.62765 8.58424 0.007116 -0.010112 -0.000537
5.23449 4.96870 9.64905 -0.014601 -0.012383 -0.010996
16.57370 8.58083 2.06344 0.004698 0.008861 0.015307
3.27673 9.25988 1.50334 0.009112 0.008930 -0.010664
3.21420 8.19268 8.12253 0.003954 -0.023810 -0.004817
4.08757 11.97441 12.52079 0.010675 -0.012932 0.002237
7.17510 9.37386 12.70420 0.001849 0.020255 -0.009069
17.04781 9.65035 15.35485 -0.011156 -0.054486 0.010539
2.49937 12.28473 1.87508 0.004556 -0.007906 0.001300
4.34032 15.55237 14.74079 -0.009853 -0.024713 0.002038
3.59081 14.97363 10.45732 0.006080 0.026240 0.000462
3.69800 13.43218 17.06658 0.018789 -0.000319 0.017446
11.46960 5.54407 5.17747 -0.008046 0.013517 0.008833
11.79727 5.77181 12.45667 0.000637 -0.051901 -0.013710
8.90429 3.11689 16.63297 0.010150 -0.022932 0.007591
9.62288 10.91349 6.32685 0.003554 0.027003 0.002900
5.29518 7.01028 8.32803 -0.015097 -0.004968 0.010406
7.29718 7.33981 15.08786 0.009567 0.003656 0.000814
6.03473 12.88036 10.27987 -0.002850 -0.000928 0.010101
8.29224 12.76403 14.59160 -0.021314 -0.014368 -0.034873
15.12729 0.66090 5.33618 0.004807 0.041339 -0.004626
16.31433 2.79077 2.37437 0.015888 0.009162 -0.013087
15.12751 2.47952 9.42900 0.009274 -0.008872 0.017905
11.59742 3.13661 7.43435 -0.003999 -0.043632 -0.003211
12.11438 0.48402 10.77622 0.010178 -0.013365 0.005626
14.35953 6.00707 13.77138 -0.001959 0.009000 -0.006078
13.21945 16.57774 15.35798 0.001454 0.033529 0.008562
15.03993 9.06646 12.08414 0.004552 0.028496 0.008474
10.81591 12.43802 0.53227 0.001289 -0.010281 0.008280
16.47762 14.62738 4.85963 0.020751 -0.011452 -0.011599
13.72232 14.91926 1.46142 0.003410 0.002280 -0.007765
0.21652 14.76996 14.29042 0.001540 -0.000874 0.010132
6.49377 4.21593 7.19887 -0.010073 0.000037 0.040283
7.38281 3.25987 6.01624 -0.007812 0.020086 0.004486
7.49522 5.02348 5.98508 -0.010236 -0.004516 0.000403
3.58227 3.13969 15.10592 0.004709 -0.037643 -0.020662
2.49128 2.03711 14.22334 -0.034527 -0.005827 -0.019985
3.53666 1.40967 15.51846 0.004027 -0.000869 -0.006919
3.34781 7.07648 16.29938 0.002176 0.010532 0.001472
2.51699 6.47794 14.83216 -0.037492 0.006806 -0.024622
3.56672 5.39503 15.78579 0.006532 0.039921 -0.019739
5.16528 8.95876 16.18545 0.003412 0.014265 -0.007165
4.92334 10.70969 16.36560 0.001702 -0.002604 -0.011186
3.63176 9.68543 15.68576 -0.037118 -0.002925 -0.004401
0.39349 16.29327 6.39586 -0.025914 -0.000823 0.000773
2.07180 16.73562 6.74960 0.002085 -0.018765 0.011475
1.70313 15.37166 5.66600 0.005106 -0.009010 -0.014465
6.23646 7.45548 3.55220 -0.008941 -0.012318 -0.003252
7.08611 6.76951 4.94611 0.000969 -0.007754 0.035096
7.98903 7.44023 3.57969 0.011170 -0.012862 -0.005686
6.97453 9.73706 16.14670 0.004514 0.038322 0.005525
7.77818 10.55824 14.78050 0.005522 0.016567 -0.026528
8.63856 10.24548 16.27966 0.029167 0.018537 0.012930
7.24128 14.87218 1.20900 -0.006657 -0.023060 -0.007848
6.73257 16.57875 0.98985 -0.008313 -0.003339 0.000372
8.46110 16.19493 1.32182 0.029577 0.002078 -0.005618
16.18725 15.99937 7.68133 0.005892 0.030940 -0.010663
15.68432 16.77627 9.16816 0.002822 0.015281 0.020519
14.52604 16.58023 7.84048 -0.027264 0.012295 -0.008869
12.24712 4.43202 2.49287 -0.018995 -0.007618 0.009676
13.63907 5.55708 2.38158 0.014918 -0.030295 -0.007637
12.65340 5.20084 0.93902 -0.006207 -0.006249 -0.027874
16.97380 15.80929 16.79437 0.036302 -0.003992 -0.008777
15.30675 15.17941 16.85532 -0.004083 0.016879 -0.017510
15.75163 16.58968 0.64749 -0.001209 0.003883 0.010236
14.27882 2.05438 12.57650 0.017057 0.003716 -0.010957
13.45437 3.10690 13.75138 0.002989 0.005029 0.013994
12.50469 1.92781 12.82492 -0.006241 0.008576 -0.006110
0.94064 7.57066 4.64645 -0.016241 -0.041918 0.008088
1.39491 6.11369 3.73363 0.011056 -0.009705 -0.007788
16.94823 6.85820 3.48726 -0.024947 -0.008991 -0.015239
14.58010 9.95347 4.13190 -0.012010 0.013256 -0.010541
15.36863 8.41118 4.53528 0.018996 0.058867 0.014874
14.62038 9.38315 5.81262 -0.016805 0.010629 0.033507
11.36004 14.44234 10.25438 0.010853 -0.023476 0.009186
10.39627 12.98123 10.09613 -0.001514 -0.007327 -0.001367
10.44697 13.82428 11.63888 -0.013414 -0.001635 0.034048
15.70038 13.98336 2.26607 -0.004820 -0.011855 0.004150
16.04810 12.37510 2.93388 0.004206 0.000604 0.006494
14.59983 12.61611 1.95195 -0.022135 -0.004737 -0.011884
13.41745 14.49245 12.71328 -0.000475 0.006799 -0.014014
13.03145 16.20424 12.96773 -0.002760 -0.010144 -0.007673
11.80083 15.10576 12.34865 -0.042331 -0.003488 -0.008036
3.47473 11.71055 6.30312 -0.024255 0.012700 -0.018007
5.24448 11.65803 6.11808 0.021253 0.016018 -0.018976
4.50581 11.51788 7.73144 0.001614 0.030873 0.001670
9.17767 8.10507 9.42073 0.030674 -0.012373 0.014198
8.09658 9.23643 8.58282 -0.005533 -0.044532 -0.006142
7.49799 8.26800 9.94830 -0.020712 -0.008523 0.031544
13.35724 16.53049 4.03932 0.007402 -0.013822 0.011431
14.23672 17.11188 2.61639 0.040726 -0.003525 -0.026316
12.98446 0.90543 3.38151 -0.003346 -0.042070 -0.017568
13.68586 3.96996 6.19961 0.000012 -0.000952 0.039040
13.68712 4.77689 4.63334 0.010815 -0.034479 0.008074
12.90275 3.18705 4.80288 -0.006504 -0.009672 0.000137
15.82300 6.71734 7.02050 -0.001670 -0.016427 -0.023939
11.01348 6.36614 8.15171 -0.025663 -0.010571 0.010155
0.67524 9.26863 8.95286 0.010215 -0.011541 -0.009384
16.12325 11.92264 11.10815 -0.007914 -0.006422 0.011868
10.12476 9.22632 13.41016 0.004918 -0.023251 -0.032204
9.13363 6.47083 16.41608 -0.004534 -0.012576 -0.016331
15.03230 6.95755 0.63769 -0.029931 0.011968 0.003025
10.67430 7.74753 15.43739 -0.010861 0.006078 -0.005043
12.04716 7.12189 14.47478 0.033435 0.008202 -0.031150
10.89467 5.98420 15.20519 0.014202 0.019566 0.012327
-----------------------------------------------------------------------------------
total drift: 0.015716 -0.032834 0.073513
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2278.7913295769 eV
energy without entropy= -2278.8153365957 energy(sigma->0) = -2278.79933192
d Force = 0.1313637E-03[-0.245E-04, 0.287E-03] d Energy = 0.1161918E-03 0.152E-04
d Force = 0.3548475E+01[ 0.355E+01, 0.355E+01] d Ewald = 0.3548476E+01-0.987E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 8 -------------------------------------------
--------------------------------------- Iteration 8( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.3709213E-02 (-0.1893455E+00)
number of electron 1204.0000256 magnetization
augmentation part 54.0020457 magnetization
free energy = -0.227879504334E+04 energy without entropy= -0.227881881971E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3645015E-02 (-0.4644885E-02)
number of electron 1204.0000256 magnetization
augmentation part 53.9995701 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9244
0.9244
free energy = -0.227879868836E+04 energy without entropy= -0.227882237484E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.5392226E-03 (-0.1199465E-03)
number of electron 1204.0000256 magnetization
augmentation part 53.9994783 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4599
1.0357 1.8842
free energy = -0.227879814913E+04 energy without entropy= -0.227882178848E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 4) ---------------------------------------