vasp.6.4.1 05Apr23 (build Apr 16 2023 22:14:57) gamma-only
MD_VERSION_INFO: Compiled 2023-04-16T20:44:05-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/gam from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.12.01 16:18:38
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 1.95 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 1.49 229 1.62 138 1.65 71 1.89
4 0.311 0.240 0.295- 129 1.68 130 1.68 107 1.84 72 1.87
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 1.64 153 1.64 133 1.65 108 1.85
7 0.096 0.272 0.619- 134 1.65 136 1.66 142 1.66 194 1.69
8 0.270 0.269 0.699- 133 1.65 135 1.66 136 1.70 74 1.90
9 0.018 0.460 0.991- 221 1.48 138 1.76 81 1.91 75 1.91
10 0.253 0.416 0.359- 139 1.69 72 1.90 77 1.94 90 1.95
11 0.068 0.597 0.130- 200 1.70 76 1.93 82 1.94 75 1.95
12 0.245 0.553 0.219- 219 1.48 140 1.65 139 1.68 76 1.93
13 0.086 0.376 0.463- 142 1.64 141 1.66 144 1.67 77 1.88
14 0.289 0.399 0.841- 143 1.69 135 1.69 109 1.86 91 1.98
15 0.296 0.582 0.808- 143 1.73 110 1.92 79 1.94 80 1.98
16 0.081 0.773 0.003- 155 1.74 146 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 1.85
18 0.098 0.926 0.128- 236 1.49 146 1.68 149 1.79 70 1.97
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 1.99 85 2.02
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 1.66 154 1.68 84 1.88 83 1.95
24 0.403 0.123 0.915- 224 1.50 223 1.50 165 1.66 88 1.85
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- 130 1.67 166 1.68 157 1.68 112 1.84
27 0.568 0.237 0.249- 225 1.50 157 1.66 156 1.70 86 1.91
28 0.424 0.085 0.492- 162 1.63 160 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 1.65 162 1.68 172 1.70 74 1.93
31 0.572 0.255 0.725- 163 1.58 161 1.75 164 1.76 87 1.95
32 0.421 0.408 0.019- 177 1.65 168 1.67 166 1.70 91 2.00
33 0.582 0.428 0.330- 171 1.65 202 1.66 167 1.67 86 1.91
34 0.408 0.577 0.118- 178 1.61 140 1.67 168 1.69 170 1.71
35 0.568 0.593 0.227- 170 1.66 167 1.68 169 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 1.48 176 1.67 80 1.95 92 1.97
38 0.599 0.663 0.750- 174 1.64 173 1.64 176 1.65 175 1.67
39 0.419 0.711 0.968- 227 1.53 189 1.76 113 1.92 178 1.94 93 2.07
40 0.597 0.772 0.384- 179 1.71 183 1.73 209 1.76 89 2.06
41 0.415 0.931 0.194- 148 1.58 182 1.59 114 1.82
42 0.583 0.932 0.274- 180 1.65 179 1.65 181 1.68 182 1.71
43 0.436 0.795 0.503- 186 1.65 184 1.73 183 1.74 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 1.65 186 1.66
46 0.559 0.962 0.759- 228 1.47 185 1.65 187 1.65 188 1.66
47 0.719 0.067 0.975- 196 1.66 190 1.68 191 1.72 100 1.88
48 0.931 0.077 0.439- 131 1.68 115 1.87 96 1.87 94 1.93
49 0.821 0.190 0.087- 191 1.62 116 1.83 95 1.89
50 0.897 0.174 0.271- 192 1.66 127 1.86 94 1.89 95 1.98
51 0.753 0.105 0.523- 193 1.67 96 1.92 98 1.93 97 2.01
52 0.901 0.009 0.908- 137 1.69 212 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 1.64 198 1.64 197 1.65 206 1.66
56 0.991 0.322 0.325- 192 1.65 201 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 1.49 199 1.66 200 1.67 120 1.86
59 0.892 0.476 0.839- 206 1.69 81 1.91 102 1.92 99 1.97
60 0.721 0.708 0.647- 175 1.66 210 1.68 205 1.68 121 1.89
61 0.871 0.657 0.754- 204 1.67 203 1.67 205 1.68 102 1.89
62 0.737 0.791 0.981- 216 1.67 215 1.73 103 1.93 105 1.94
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 1.49 122 1.88 104 1.89
66 0.768 0.773 0.495- 210 1.67 208 1.67 211 1.68 209 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 1.88 98 1.93
69 0.944 0.930 0.743- 213 1.68 214 1.69 212 1.70 106 1.93
70 0.080 0.033 0.091- 238 1.11 273 1.11 18 1.97 1 2.00
71 0.053 0.199 0.001- 239 1.11 274 1.11 3 1.89 1 1.95
72 0.235 0.317 0.314- 240 1.10 275 1.11 4 1.87 10 1.90
73 0.188 0.125 0.459- 241 1.11 276 1.11 5 1.93 2 1.94
74 0.339 0.293 0.617- 242 1.11 277 1.11 8 1.90 30 1.93
75 0.994 0.532 0.073- 243 1.11 278 1.11 9 1.91 11 1.95
76 0.162 0.537 0.145- 244 1.11 279 1.11 12 1.93 11 1.93
77 0.165 0.441 0.424- 280 1.11 245 1.11 13 1.88 10 1.94
78 1.000 0.489 0.535- 222 1.10 373 1.10 220 1.11 144 1.44
79 0.233 0.674 0.791- 246 1.11 281 1.11 15 1.94 21 1.97
80 0.376 0.590 0.726- 282 1.11 247 1.12 37 1.95 15 1.98
81 0.989 0.496 0.891- 283 1.11 248 1.11 9 1.91 59 1.91
82 0.085 0.702 0.091- 249 1.11 284 1.11 11 1.94 16 1.94
83 0.281 0.863 0.816- 250 1.11 285 1.11 23 1.95 21 1.99
84 0.184 0.894 0.663- 251 1.11 286 1.11 22 1.87 23 1.88
85 0.178 0.757 0.948- 252 1.11 287 1.11 16 1.94 21 2.02
86 0.612 0.336 0.275- 288 1.11 253 1.11 27 1.91 33 1.91
87 0.672 0.289 0.684- 289 1.11 254 1.11 53 1.88 31 1.95
88 0.499 0.170 0.910- 290 1.11 255 1.11 24 1.85 29 1.86
89 0.592 0.668 0.325- 256 1.11 291 1.11 40 2.06 35 2.16
90 0.340 0.424 0.432- 257 1.11 292 1.11 36 1.94 10 1.95
91 0.380 0.394 0.912- 293 1.11 258 1.11 14 1.98 32 2.00
92 0.402 0.715 0.575- 294 1.11 259 1.11 43 1.95 37 1.97
93 0.515 0.751 0.907- 260 1.11 295 1.12 44 1.85 39 2.07
94 0.924 0.084 0.328- 261 1.11 296 1.11 50 1.89 48 1.93
95 0.892 0.148 0.160- 262 1.10 297 1.10 49 1.89 50 1.98
96 0.856 0.135 0.491- 263 1.10 298 1.11 48 1.87 51 1.92
97 0.680 0.118 0.433- 299 1.11 264 1.11 25 1.94 51 2.01
98 0.741 0.007 0.578- 265 1.11 300 1.11 68 1.93 51 1.93
99 0.898 0.369 0.798- 301 1.11 266 1.11 59 1.97 54 2.00
100 0.792 0.022 0.907- 267 1.11 302 1.11 47 1.88 52 1.89
101 0.686 0.408 0.449- 233 1.10 234 1.10 372 1.11 202 1.43
102 0.857 0.548 0.762- 268 1.11 303 1.11 61 1.89 59 1.92
103 0.688 0.696 0.015- 304 1.11 269 1.11 57 1.91 62 1.93
104 0.910 0.832 0.318- 270 1.10 305 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 1.94
106 0.957 0.839 0.807- 272 1.11 307 1.11 69 1.93 67 1.97
107 0.397 0.243 0.359- 310 1.09 309 1.10 308 1.10 4 1.84
108 0.203 0.123 0.857- 312 1.10 311 1.10 313 1.10 6 1.85
109 0.201 0.373 0.899- 314 1.10 315 1.10 316 1.10 14 1.86
110 0.276 0.571 0.917- 318 1.09 317 1.10 319 1.11 15 1.92
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- 323 1.09 324 1.10 325 1.10 26 1.84
113 0.447 0.611 0.925- 326 1.09 328 1.10 327 1.10 39 1.92
114 0.433 0.924 0.090- 331 1.10 330 1.10 329 1.13 41 1.82
115 0.908 0.975 0.471- 332 1.09 334 1.10 333 1.11 48 1.87
116 0.763 0.277 0.108- 336 1.10 337 1.10 335 1.11 49 1.83
117 0.928 0.933 0.981- 339 1.09 338 1.10 340 1.11 52 1.87
118 0.779 0.152 0.745- 343 1.10 341 1.10 342 1.11 53 1.87
119 0.033 0.384 0.247- 344 1.10 345 1.10 346 1.10 56 1.86
120 0.886 0.548 0.285- 348 1.10 347 1.10 349 1.10 58 1.86
121 0.645 0.786 0.629- 350 1.09 352 1.09 351 1.11 60 1.89
122 0.889 0.759 0.158- 355 1.10 354 1.10 353 1.10 65 1.88
123 0.750 0.890 0.717- 358 1.08 356 1.10 357 1.10 68 1.88
124 0.258 0.697 0.394- 359 1.10 360 1.10 361 1.11 17 1.85
125 0.475 0.479 0.528- 363 1.10 362 1.10 364 1.10 36 1.86
126 0.773 0.993 0.182- 366 1.10 367 1.10 365 1.10 64 1.87
127 0.802 0.220 0.299- 369 1.10 370 1.10 368 1.10 50 1.86
128 0.666 0.403 0.896- 380 1.10 378 1.10 379 1.11 207 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 1.65
134 0.089 0.183 0.583- 7 1.65 5 1.67
135 0.291 0.327 0.773- 8 1.66 14 1.69
136 0.175 0.280 0.674- 7 1.66 8 1.70
137 0.952 0.082 0.951- 1 1.68 52 1.69
138 0.981 0.365 0.006- 3 1.65 9 1.76
139 0.253 0.482 0.286- 12 1.68 10 1.69
140 0.329 0.565 0.174- 12 1.65 34 1.67
141 0.056 0.312 0.396- 13 1.66 56 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 1.73
144 0.006 0.429 0.478- 78 1.44 13 1.67
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 1.64 23 1.66
154 0.346 0.917 0.660- 45 1.64 23 1.68
155 0.993 0.767 0.953- 16 1.74 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 1.65
161 0.594 0.167 0.772- 29 1.65 31 1.75
162 0.421 0.169 0.535- 28 1.63 30 1.68
163 0.535 0.314 0.785- 31 1.58
164 0.510 0.240 0.645- 30 1.65 31 1.76
165 0.366 0.105 0.828- 6 1.64 24 1.66
166 0.401 0.331 0.079- 26 1.68 32 1.70
167 0.574 0.507 0.273- 33 1.67 35 1.68
168 0.411 0.491 0.068- 32 1.67 34 1.69
169 0.637 0.603 0.157- 35 1.69 57 1.69
170 0.483 0.589 0.180- 35 1.66 34 1.71
171 0.506 0.407 0.384- 33 1.65 36 1.67
172 0.460 0.317 0.511- 36 1.68 30 1.70
173 0.591 0.586 0.806- 375 0.97 38 1.64
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 1.67
177 0.516 0.404 0.003- 376 0.98 32 1.65
178 0.401 0.653 0.063- 34 1.61 39 1.94
179 0.600 0.852 0.325- 42 1.65 40 1.71
180 0.595 0.012 0.325- 42 1.65 25 1.71
181 0.624 0.935 0.186- 42 1.68 64 1.73
182 0.485 0.929 0.254- 41 1.59 42 1.71
183 0.515 0.780 0.442- 40 1.73 43 1.74
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 1.76
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- 51 1.67 53 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 1.66 29 1.73
197 0.833 0.434 0.057- 377 0.98 55 1.65
198 0.727 0.540 0.032- 55 1.64 57 1.67
199 0.959 0.681 0.351- 63 1.65 58 1.66
200 0.025 0.615 0.217- 58 1.67 11 1.70
201 0.911 0.358 0.363- 371 0.99 56 1.65
202 0.655 0.455 0.388- 101 1.43 33 1.66
203 0.892 0.693 0.842- 67 1.67 61 1.67
204 0.950 0.674 0.700- 374 0.98 61 1.67
205 0.797 0.702 0.708- 61 1.68 60 1.68
206 0.824 0.487 0.910- 55 1.66 59 1.69
207 0.712 0.398 0.965- 128 1.44 55 1.64
208 0.851 0.755 0.447- 66 1.67 63 1.69
209 0.685 0.778 0.437- 66 1.74 40 1.76
210 0.757 0.699 0.557- 66 1.67 60 1.68
211 0.789 0.852 0.550- 66 1.68 68 1.72
212 0.927 0.996 0.814- 69 1.70 52 1.70
213 0.029 0.947 0.697- 22 1.67 69 1.68
214 0.884 0.933 0.665- 69 1.69 68 1.71
215 0.829 0.788 0.942- 67 1.71 62 1.73
216 0.675 0.827 0.916- 62 1.67 44 1.68
217 0.987 0.280 0.126- 3 1.49
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 1.11
221 0.103 0.445 0.994- 9 1.48
222 0.939 0.512 0.535- 78 1.10
223 0.408 0.047 0.959- 24 1.50
224 0.346 0.173 0.959- 24 1.50
225 0.625 0.200 0.195- 27 1.50
226 0.488 0.590 0.617- 37 1.48
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 1.10
235 0.768 0.834 0.240- 65 1.49
236 0.032 0.906 0.181- 18 1.49
237 0.806 0.709 0.286- 65 1.49
238 0.053 0.059 0.144- 70 1.11
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 1.11
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 1.11
256 0.654 0.648 0.331- 89 1.11
257 0.343 0.489 0.438- 90 1.11
258 0.398 0.332 0.903- 91 1.11
259 0.375 0.668 0.540- 92 1.11
260 0.548 0.697 0.913- 93 1.11
261 0.981 0.064 0.304- 94 1.11
262 0.888 0.085 0.156- 95 1.10
263 0.851 0.195 0.468- 96 1.10
264 0.720 0.106 0.384- 97 1.11
265 0.698 0.975 0.542- 98 1.11
266 0.928 0.340 0.847- 99 1.11
267 0.780 0.053 0.852- 100 1.11
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 1.11
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 1.11
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 1.11
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 1.12
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 1.11
300 0.706 0.028 0.628- 98 1.11
301 0.837 0.348 0.803- 99 1.11
302 0.771 0.962 0.895- 100 1.11
303 0.877 0.526 0.705- 102 1.11
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 1.09
311 0.209 0.182 0.881- 108 1.10
312 0.145 0.118 0.829- 108 1.10
313 0.206 0.082 0.905- 108 1.10
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 1.10
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 1.09
324 0.413 0.393 0.288- 112 1.10
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 1.11
334 0.847 0.962 0.457- 115 1.10
335 0.714 0.257 0.145- 116 1.11
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 1.11
341 0.833 0.119 0.733- 118 1.10
342 0.785 0.180 0.802- 118 1.11
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 1.11
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 1.11
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 1.10
374 0.940 0.692 0.648- 204 0.98
375 0.590 0.535 0.782- 173 0.97
376 0.533 0.375 0.957- 177 0.98
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 1.11
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, 17.1500000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 17.2357500000)
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 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
0.000000000 0.000000000 17.235750000 0.000000000 0.000000000 0.058018943
length of vectors
17.150000000 17.150000000 17.235750000 0.058309038 0.058309038 0.058018943
position of ions in fractional coordinates (direct lattice)
0.039801470 0.086411720 0.995267530
0.263085910 0.085940970 0.384296470
0.984021480 0.275563110 0.039917460
0.311105700 0.240357650 0.294644050
0.099203260 0.105765740 0.525168280
0.281077350 0.104674760 0.784621700
0.095556300 0.272235800 0.618826770
0.269804260 0.269150480 0.699242920
0.017734770 0.459943440 0.991396880
0.253369740 0.415885500 0.358608840
0.067919990 0.596589120 0.130047290
0.245394410 0.553300480 0.219122760
0.086218540 0.375876250 0.462869980
0.288839670 0.398568920 0.841272910
0.296100850 0.581703590 0.808100870
0.080706400 0.772650410 0.003010690
0.261939330 0.803198170 0.411336480
0.098355930 0.926164260 0.128008300
0.241079980 0.931862570 0.271206080
0.086065670 0.850904500 0.465202210
0.258491780 0.759289130 0.862320300
0.093929570 0.943671740 0.625343740
0.271018320 0.924911250 0.721602760
0.402564130 0.122691520 0.915415190
0.582118490 0.093062250 0.381344890
0.411757120 0.305137030 0.171583090
0.568432590 0.236658920 0.249359230
0.423952210 0.084801150 0.491688890
0.575902940 0.119007800 0.852687270
0.438588510 0.252902600 0.582806000
0.571680550 0.255151810 0.725302770
0.421401360 0.408233440 0.019111060
0.582414650 0.428352460 0.329952680
0.407583750 0.576544720 0.117604920
0.568154320 0.593003100 0.226741570
0.446140860 0.399754550 0.460668380
0.445466170 0.651490130 0.660095490
0.598847750 0.662994110 0.750242830
0.419203020 0.710655570 0.968401670
0.597454140 0.772276400 0.384127500
0.414992860 0.931085020 0.194222030
0.582517260 0.931911440 0.273963400
0.435701260 0.795392430 0.502559030
0.596622650 0.803917130 0.861518000
0.429129990 0.941034850 0.618370670
0.558956010 0.962418370 0.759140790
0.719467940 0.067262850 0.974861830
0.931187430 0.076529000 0.439073900
0.820522610 0.189786950 0.086712430
0.897160300 0.174362830 0.271359190
0.753093030 0.104915550 0.522725950
0.901299910 0.008825940 0.908399090
0.759560420 0.225574930 0.666828990
0.927137000 0.292515450 0.715410720
0.773579000 0.467730420 0.989243450
0.991163240 0.321778850 0.325312840
0.707681300 0.615460560 0.089645660
0.979439760 0.600691860 0.301069210
0.891851380 0.476414190 0.839266960
0.720744320 0.707849120 0.647119920
0.870592910 0.657014060 0.754368060
0.736519340 0.791395550 0.981353330
0.935140430 0.762265830 0.396458720
0.697018350 0.948172400 0.117673160
0.837342240 0.782268070 0.251288880
0.768410090 0.772867680 0.495091560
0.913486730 0.774371520 0.890665480
0.795285310 0.919633390 0.622889660
0.943872390 0.930150530 0.742797500
0.079907250 0.033274440 0.090668300
0.052968440 0.199330280 0.000871430
0.235424120 0.316685600 0.313555300
0.188161520 0.125180670 0.459055590
0.339429790 0.292825850 0.617153090
0.994135470 0.531698960 0.073156870
0.162326940 0.537147190 0.145449820
0.165050930 0.441350850 0.423837940
0.999582510 0.489375050 0.535493590
0.232736590 0.673899930 0.790558700
0.376003070 0.590172990 0.725649610
0.988620690 0.496053850 0.890785200
0.084787680 0.701515940 0.090769630
0.281396100 0.863379430 0.816396640
0.183515730 0.894007030 0.663004400
0.177938720 0.757000600 0.947515410
0.611856480 0.335908610 0.275103240
0.672103720 0.289143700 0.684067490
0.499436260 0.170408830 0.909673410
0.592469130 0.668142290 0.324720930
0.339606770 0.424385100 0.431524990
0.379624470 0.393711980 0.911765580
0.402358940 0.714990620 0.575316420
0.514620340 0.751110410 0.906839580
0.924388060 0.083928130 0.327501420
0.892033210 0.148421860 0.159576920
0.855822980 0.135355750 0.491375040
0.679902700 0.117647720 0.432894620
0.741287570 0.007497000 0.578083980
0.898355890 0.369377480 0.797583780
0.791988430 0.021588320 0.906652080
0.686353150 0.407621840 0.448703310
0.856507480 0.548026060 0.761501710
0.687812390 0.695966240 0.015302210
0.909578620 0.832053280 0.318048980
0.737618450 0.854113360 0.074848100
0.956727780 0.838767250 0.806550240
0.397216660 0.242866650 0.358692480
0.203007120 0.123389780 0.856564000
0.200729600 0.372918800 0.899297620
0.275545150 0.571492700 0.916871020
0.081114810 0.922195110 0.383802530
0.414025050 0.398056690 0.225013910
0.446587680 0.611101180 0.925341780
0.432750000 0.924239310 0.090289930
0.908153310 0.975112850 0.470867330
0.762716870 0.276994340 0.108360210
0.927951920 0.933098660 0.981429450
0.778747890 0.151896360 0.744650760
0.032833260 0.384302790 0.247185450
0.886313620 0.547668810 0.284558070
0.644726770 0.785502200 0.628621490
0.888733720 0.759185000 0.157725710
0.749643360 0.890220220 0.717420660
0.258054230 0.697036430 0.393789950
0.475136080 0.478724310 0.528495900
0.773089700 0.992783220 0.181545410
0.802428260 0.220181690 0.298610880
0.665647400 0.402550650 0.895572340
0.272534520 0.153034190 0.315724690
0.337482880 0.249276210 0.201005870
0.021261910 0.099100070 0.469368160
0.106527100 0.030383880 0.584783440
0.278912660 0.175837190 0.720510670
0.089411380 0.183420620 0.582650210
0.290837610 0.327482690 0.773128740
0.174535840 0.280472090 0.673624370
0.952285780 0.081539150 0.951494500
0.981083970 0.365471620 0.005726620
0.252517880 0.482403570 0.285986980
0.328840590 0.565291830 0.173522430
0.056274020 0.312445380 0.396345860
0.109396120 0.331942440 0.544377820
0.279317450 0.483243690 0.792558960
0.005687870 0.428789560 0.478308010
0.250463610 0.854641170 0.327647760
0.096851110 0.860265450 0.055619300
0.238685230 0.007929390 0.329325110
0.328335760 0.936397770 0.224371580
0.175998060 0.927649120 0.197465330
0.180762620 0.821949160 0.463931310
0.014470560 0.785672640 0.448737100
0.066070110 0.885499920 0.552413760
0.267443730 0.018740680 0.744657410
0.346340720 0.916681280 0.659720620
0.992915250 0.767401380 0.953154940
0.564098660 0.168311130 0.320735550
0.489803340 0.250413840 0.194709630
0.504309040 0.078574920 0.436901090
0.346603860 0.072109030 0.433012380
0.422958130 0.017635830 0.560301710
0.594023900 0.167332920 0.771785060
0.421308850 0.169252640 0.535294790
0.535415440 0.314385710 0.785126210
0.510242350 0.239798750 0.645011180
0.366432070 0.104614260 0.827894520
0.401217030 0.331415650 0.078564320
0.574490010 0.506850010 0.272878260
0.410563730 0.491318740 0.068303840
0.636957410 0.602983360 0.157197240
0.483481470 0.589100400 0.180495100
0.505527900 0.406979940 0.383934720
0.459501090 0.317335410 0.511146250
0.591273270 0.585898330 0.806437910
0.633920020 0.736081830 0.800598420
0.661444810 0.638785630 0.680014800
0.514283660 0.692249320 0.714933890
0.516443980 0.403998170 0.003322760
0.401236870 0.652961170 0.063319570
0.599602450 0.852108900 0.324856840
0.594902650 0.011975950 0.325082110
0.623846640 0.934635810 0.185845430
0.484987100 0.928858490 0.254499940
0.515468960 0.779698350 0.442436130
0.351553730 0.817713360 0.451575810
0.571310590 0.880183350 0.807115570
0.456903690 0.870253580 0.558939440
0.545629080 0.030792720 0.825171920
0.491096970 0.954497930 0.690672950
0.338656720 0.737759620 0.911635140
0.679385550 0.011052390 0.044280420
0.771895710 0.133336990 0.028596540
0.968980520 0.237966650 0.284108340
0.737207970 0.177432170 0.585334180
0.012411380 0.298110990 0.664283350
0.847198880 0.275975610 0.661537530
0.652152280 0.105235030 0.917263760
0.833085320 0.434475330 0.057021460
0.726934690 0.539703900 0.031771120
0.958951350 0.680730770 0.351437740
0.024822330 0.615314720 0.216679470
0.910509420 0.357711820 0.363445490
0.654976830 0.454583690 0.387650790
0.891707800 0.693035220 0.842049430
0.949538200 0.673632240 0.700444530
0.797187040 0.702332970 0.708180350
0.824259930 0.487292760 0.909795900
0.712227340 0.398373990 0.965137980
0.850935010 0.754534570 0.446775910
0.685055000 0.777723320 0.437362500
0.756627420 0.699018230 0.556812250
0.789079030 0.851655940 0.549742040
0.926656900 0.996255230 0.813947680
0.028664170 0.946998960 0.697405450
0.884388390 0.933360190 0.664876530
0.828982170 0.788143630 0.941945700
0.674698600 0.827229100 0.915954220
0.987120380 0.280233440 0.126170940
0.095682210 0.056649430 0.936862170
0.229478120 0.626440460 0.261808070
0.012561640 0.466975260 0.594304020
0.102655150 0.445370800 0.993984100
0.939426610 0.511501490 0.534575510
0.407936600 0.047166830 0.959263760
0.346131680 0.172985950 0.959414700
0.625381110 0.199700870 0.194687480
0.487875770 0.589633700 0.617249280
0.411376170 0.779205110 0.024230200
0.629773240 0.983675970 0.715714150
0.897146130 0.240844620 0.027229800
0.940353520 0.221830520 0.764440400
0.035425140 0.556585420 0.350909540
0.778612040 0.627601860 0.137908950
0.709176220 0.446614870 0.494258140
0.734941330 0.371531690 0.426757790
0.768111180 0.833742570 0.240215040
0.032382900 0.905965590 0.180665060
0.805562800 0.709357060 0.286409600
0.053479990 0.059397670 0.143521010
0.109367920 0.212522540 0.029379440
0.190628510 0.289619350 0.350889570
0.163958940 0.175289240 0.426047190
0.350325150 0.356031170 0.624155300
0.947118930 0.570566210 0.052430040
0.141368580 0.476589290 0.152767230
0.131074160 0.483974220 0.389222890
0.170105690 0.662093890 0.800150040
0.339253150 0.560449000 0.681034290
0.035620670 0.477119080 0.850909370
0.050234560 0.734215980 0.134263650
0.344127230 0.867661030 0.831286570
0.158665630 0.843236550 0.694165920
0.181481020 0.692956380 0.956475340
0.627559020 0.355858400 0.215597460
0.660170010 0.320339950 0.628948990
0.493658030 0.227877080 0.880270380
0.653687250 0.648382520 0.331119310
0.342618250 0.488802930 0.438065680
0.398245020 0.332246650 0.903373450
0.375390480 0.668198960 0.539726650
0.548396380 0.696550980 0.913398410
0.980951820 0.063697710 0.304057880
0.887611110 0.084633160 0.155646740
0.850509060 0.195199080 0.468451740
0.720199930 0.106049830 0.383662720
0.698058070 0.975315350 0.542437840
0.928458990 0.340123640 0.846889610
0.779582010 0.052751210 0.851738190
0.792868240 0.537157050 0.761637160
0.675968660 0.662425960 0.961483190
0.884022330 0.885360810 0.342548230
0.723730560 0.809991300 0.119666750
0.973959160 0.790858020 0.766877430
0.138622230 0.060776580 0.088279610
0.061804270 0.212775910 0.938361470
0.205917070 0.328003220 0.257503660
0.229511600 0.152559410 0.500592530
0.305200810 0.288272770 0.562568870
0.966342630 0.497687210 0.120320240
0.191076480 0.537239980 0.087581840
0.187433840 0.475532640 0.473692530
0.238318430 0.694844840 0.730023760
0.418350480 0.543703720 0.740825360
0.994067840 0.560225730 0.895295160
0.145759190 0.712808210 0.109337100
0.253127780 0.902517600 0.859513260
0.209371490 0.868597670 0.609697050
0.215634690 0.779456020 0.995173470
0.668855660 0.321551210 0.301872310
0.687866850 0.335101600 0.726387530
0.519184970 0.180940760 0.969958900
0.561094210 0.632999130 0.368869210
0.308779090 0.406647670 0.485646590
0.425509180 0.425979890 0.879675810
0.351851850 0.747439480 0.599404010
0.483496230 0.740588760 0.850851550
0.882006260 0.038082990 0.311180750
0.951329970 0.161964890 0.138460950
0.882080310 0.143892760 0.549844180
0.676234590 0.182239660 0.433528220
0.706312610 0.028199480 0.628369600
0.837256800 0.348433870 0.803016630
0.770802070 0.961541100 0.895498470
0.876967960 0.525844150 0.704546470
0.630609890 0.721786620 0.031027480
0.960860870 0.848766780 0.283320950
0.800222420 0.865642680 0.085259300
0.012691830 0.857026280 0.833251840
0.378607060 0.244615320 0.419768490
0.430479780 0.188905630 0.350773940
0.437109410 0.291652010 0.348981870
0.208868240 0.182436780 0.880857010
0.145229030 0.118168160 0.829326390
0.206204740 0.081612390 0.904928210
0.195182020 0.410716710 0.950473430
0.146729240 0.375850500 0.864821700
0.207957150 0.312708350 0.920510010
0.301172440 0.519530830 0.943795940
0.287045480 0.621557580 0.954354550
0.211694720 0.561897200 0.914635670
0.022861250 0.945436680 0.372899200
0.120841660 0.971246780 0.393540880
0.099308570 0.891726890 0.330318150
0.363580850 0.432734830 0.207117210
0.413177650 0.392759090 0.288445170
0.465901170 0.431861940 0.208728750
0.406589420 0.564641820 0.941499560
0.453550170 0.612555480 0.861781380
0.503767120 0.594286690 0.949268770
0.422229790 0.862568790 0.070451320
0.392555680 0.962037480 0.057663910
0.493430550 0.939681790 0.077047480
0.943920960 0.927943100 0.447882530
0.914524460 0.973281320 0.534681870
0.846917090 0.961866920 0.457176570
0.714041060 0.257063080 0.145413710
0.795292040 0.322712920 0.138959570
0.737749160 0.301877120 0.054708850
0.989805450 0.917183890 0.979287870
0.892497340 0.880408640 0.982914900
0.918456820 0.962634590 0.037814030
0.832645700 0.119040730 0.733325660
0.784511360 0.180372180 0.801886380
0.729070330 0.111651620 0.747840240
0.054919160 0.439568350 0.270909010
0.081371880 0.354598900 0.217667830
0.988210930 0.397980880 0.203291170
0.850107180 0.577598140 0.240889150
0.896069240 0.487664160 0.264408040
0.852461570 0.544363910 0.338966010
0.662354120 0.838241420 0.597861450
0.606140970 0.753035790 0.588660270
0.609097850 0.802160640 0.678662650
0.915515500 0.811528270 0.132089410
0.935788150 0.717814210 0.171088140
0.851283170 0.731847320 0.113760240
0.782397350 0.840606970 0.741385160
0.759868980 0.940388460 0.756195540
0.688074680 0.876354820 0.720064410
0.202522790 0.679279020 0.367512390
0.305859140 0.676213780 0.356692340
0.262725590 0.668027360 0.450908840
0.535201120 0.470229840 0.549345010
0.472125160 0.536270980 0.500453450
0.437178720 0.479704990 0.580113760
0.778850240 0.958959620 0.235609300
0.830169120 0.992795270 0.152559910
0.757109920 0.052864620 0.197240420
0.798003230 0.230378400 0.361540240
0.798071510 0.277422040 0.270129590
0.752268050 0.184776230 0.280020080
0.922576220 0.389807940 0.409461380
0.642152000 0.369158050 0.475380540
0.039402510 0.538062880 0.522092930
0.940167900 0.691777250 0.647619240
0.590325920 0.534853330 0.781902290
0.532670840 0.375388000 0.957106530
0.876654400 0.403616330 0.037198030
0.622382760 0.449734110 0.900141700
0.702499940 0.413263490 0.843944480
0.635201790 0.346916520 0.886533850
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
210 210
211 211
212 212
213 213
214 214
215 215
216 216
217 217
218 218
219 219
220 220
221 221
222 222
223 223
224 224
225 225
226 226
227 227
228 228
229 229
230 230
231 231
232 232
233 233
234 234
235 235
236 236
237 237
238 238
239 239
240 240
241 241
242 242
243 243
244 244
245 245
246 246
247 247
248 248
249 249
250 250
251 251
252 252
253 253
254 254
255 255
256 256
257 257
258 258
259 259
260 260
261 261
262 262
263 263
264 264
265 265
266 266
267 267
268 268
269 269
270 270
271 271
272 272
273 273
274 274
275 275
276 276
277 277
278 278
279 279
280 280
281 281
282 282
283 283
284 284
285 285
286 286
287 287
288 288
289 289
290 290
291 291
292 292
293 293
294 294
295 295
296 296
297 297
298 298
299 299
300 300
301 301
302 302
303 303
304 304
305 305
306 306
307 307
308 308
309 309
310 310
311 311
312 312
313 313
314 314
315 315
316 316
317 317
318 318
319 319
320 320
321 321
322 322
323 323
324 324
325 325
326 326
327 327
328 328
329 329
330 330
331 331
332 332
333 333
334 334
335 335
336 336
337 337
338 338
339 339
340 340
341 341
342 342
343 343
344 344
345 345
346 346
347 347
348 348
349 349
350 350
351 351
352 352
353 353
354 354
355 355
356 356
357 357
358 358
359 359
360 360
361 361
362 362
363 363
364 364
365 365
366 366
367 367
368 368
369 369
370 370
371 371
372 372
373 373
374 374
375 375
376 376
377 377
378 378
379 379
380 380
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.058309038 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.058309038 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.058018943 0.000000000 0.000000000 1.000000000
Length of vectors
0.058309038 0.058309038 0.058018943
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, 8.14, 8.10 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 16.29, 16.20 a.u.
SYSTEM = MT from job 1251 (LKU-53)
POSCAR = MT from job 1251 (LKU-53)
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 27.97 27.97 28.11*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 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
0.000000000 0.000000000 17.235750000 0.000000000 0.000000000 0.058018943
length of vectors
17.150000000 17.150000000 17.235750000 0.058309038 0.058309038 0.058018943
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.03980147 0.08641172 0.99526753
0.26308591 0.08594097 0.38429647
0.98402148 0.27556311 0.03991746
0.31110570 0.24035765 0.29464405
0.09920326 0.10576574 0.52516828
0.28107735 0.10467476 0.78462170
0.09555630 0.27223580 0.61882677
0.26980426 0.26915048 0.69924292
0.01773477 0.45994344 0.99139688
0.25336974 0.41588550 0.35860884
0.06791999 0.59658912 0.13004729
0.24539441 0.55330048 0.21912276
0.08621854 0.37587625 0.46286998
0.28883967 0.39856892 0.84127291
0.29610085 0.58170359 0.80810087
0.08070640 0.77265041 0.00301069
0.26193933 0.80319817 0.41133648
0.09835593 0.92616426 0.12800830
0.24107998 0.93186257 0.27120608
0.08606567 0.85090450 0.46520221
0.25849178 0.75928913 0.86232030
0.09392957 0.94367174 0.62534374
0.27101832 0.92491125 0.72160276
0.40256413 0.12269152 0.91541519
0.58211849 0.09306225 0.38134489
0.41175712 0.30513703 0.17158309
0.56843259 0.23665892 0.24935923
0.42395221 0.08480115 0.49168889
0.57590294 0.11900780 0.85268727
0.43858851 0.25290260 0.58280600
0.57168055 0.25515181 0.72530277
0.42140136 0.40823344 0.01911106
0.58241465 0.42835246 0.32995268
0.40758375 0.57654472 0.11760492
0.56815432 0.59300310 0.22674157
0.44614086 0.39975455 0.46066838
0.44546617 0.65149013 0.66009549
0.59884775 0.66299411 0.75024283
0.41920302 0.71065557 0.96840167
0.59745414 0.77227640 0.38412750
0.41499286 0.93108502 0.19422203
0.58251726 0.93191144 0.27396340
0.43570126 0.79539243 0.50255903
0.59662265 0.80391713 0.86151800
0.42912999 0.94103485 0.61837067
0.55895601 0.96241837 0.75914079
0.71946794 0.06726285 0.97486183
0.93118743 0.07652900 0.43907390
0.82052261 0.18978695 0.08671243
0.89716030 0.17436283 0.27135919
0.75309303 0.10491555 0.52272595
0.90129991 0.00882594 0.90839909
0.75956042 0.22557493 0.66682899
0.92713700 0.29251545 0.71541072
0.77357900 0.46773042 0.98924345
0.99116324 0.32177885 0.32531284
0.70768130 0.61546056 0.08964566
0.97943976 0.60069186 0.30106921
0.89185138 0.47641419 0.83926696
0.72074432 0.70784912 0.64711992
0.87059291 0.65701406 0.75436806
0.73651934 0.79139555 0.98135333
0.93514043 0.76226583 0.39645872
0.69701835 0.94817240 0.11767316
0.83734224 0.78226807 0.25128888
0.76841009 0.77286768 0.49509156
0.91348673 0.77437152 0.89066548
0.79528531 0.91963339 0.62288966
0.94387239 0.93015053 0.74279750
0.07990725 0.03327444 0.09066830
0.05296844 0.19933028 0.00087143
0.23542412 0.31668560 0.31355530
0.18816152 0.12518067 0.45905559
0.33942979 0.29282585 0.61715309
0.99413547 0.53169896 0.07315687
0.16232694 0.53714719 0.14544982
0.16505093 0.44135085 0.42383794
0.99958251 0.48937505 0.53549359
0.23273659 0.67389993 0.79055870
0.37600307 0.59017299 0.72564961
0.98862069 0.49605385 0.89078520
0.08478768 0.70151594 0.09076963
0.28139610 0.86337943 0.81639664
0.18351573 0.89400703 0.66300440
0.17793872 0.75700060 0.94751541
0.61185648 0.33590861 0.27510324
0.67210372 0.28914370 0.68406749
0.49943626 0.17040883 0.90967341
0.59246913 0.66814229 0.32472093
0.33960677 0.42438510 0.43152499
0.37962447 0.39371198 0.91176558
0.40235894 0.71499062 0.57531642
0.51462034 0.75111041 0.90683958
0.92438806 0.08392813 0.32750142
0.89203321 0.14842186 0.15957692
0.85582298 0.13535575 0.49137504
0.67990270 0.11764772 0.43289462
0.74128757 0.00749700 0.57808398
0.89835589 0.36937748 0.79758378
0.79198843 0.02158832 0.90665208
0.68635315 0.40762184 0.44870331
0.85650748 0.54802606 0.76150171
0.68781239 0.69596624 0.01530221
0.90957862 0.83205328 0.31804898
0.73761845 0.85411336 0.07484810
0.95672778 0.83876725 0.80655024
0.39721666 0.24286665 0.35869248
0.20300712 0.12338978 0.85656400
0.20072960 0.37291880 0.89929762
0.27554515 0.57149270 0.91687102
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position of ions in cartesian coordinates (Angst):
0.68259521 1.48196100 17.15418233
4.51192336 1.47388764 6.62363788
16.87596838 4.72590734 0.68800736
5.33546275 4.12213370 5.07841118
1.70133591 1.81388244 9.05166918
4.82047655 1.79517213 13.52354347
1.63879054 4.66884397 10.66594350
4.62714306 4.61593073 12.05197616
0.30415131 7.88803000 17.08746877
4.34529104 7.13243633 6.18089231
1.16482783 10.23150341 2.24146258
4.20851413 9.48910323 3.77674511
1.47864796 6.44627769 7.97791126
4.95360034 6.83545698 14.49996956
5.07812958 9.97621657 13.92822457
1.38411476 13.25095453 0.05189150
4.49225951 13.77484862 7.08969274
1.68680420 15.88371706 2.20631906
4.13452166 15.98144308 4.67444019
1.47602624 14.59301217 8.01810899
4.43313403 13.02180858 14.86273711
1.61089213 16.18397034 10.77826837
4.64796419 15.86222794 12.43736477
6.90397483 2.10415957 15.77786736
9.98333210 1.59601759 6.57276519
7.06163461 5.23310006 2.95736324
9.74861892 4.05870048 4.29789335
7.27078040 1.45433972 8.47462679
9.87673542 2.04098377 14.69670461
7.52179295 4.33727959 10.04509851
9.80432143 4.37585354 12.50113722
7.22703332 7.00120350 0.32939345
9.98841125 7.34624469 5.68698190
6.99006131 9.88774195 2.02700900
9.74384659 10.17000316 3.90806102
7.65131575 6.85579053 7.93996503
7.63974482 11.17305573 11.37724084
10.27023891 11.37034899 12.93099786
7.18933179 12.18774303 16.69112908
10.24633850 13.24454026 6.62072556
7.11712755 15.96810809 3.34756235
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10.23207845 13.78717878 14.84890887
7.35957933 16.13874768 10.65808228
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12.33887517 1.15355788 16.80247479
15.96986442 1.31247235 7.56776797
14.07196276 3.25484619 1.49455377
15.38629915 2.99032253 4.67707916
12.91554546 1.79930168 9.00957379
15.45729346 0.15136487 15.65693962
13.02646120 3.86861005 11.49329776
15.90039955 5.01663997 12.33064032
13.26687985 8.02157670 17.05035279
16.99844957 5.51850728 5.60701078
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14.36041942 13.41589740 4.33115231
13.17823304 13.25468071 8.53327436
15.66629742 13.28047157 15.35128755
13.63914307 15.77171264 10.73597046
16.18741149 15.95208159 12.80267201
1.37040934 0.57065665 1.56273615
0.90840875 3.41851430 0.01501975
4.03752366 5.43115804 5.40436076
3.22697007 2.14684849 7.91216739
5.82122090 5.02196333 10.63709637
17.04942331 9.11863716 1.26091352
2.78390702 9.21207431 2.50693674
2.83062345 7.56916708 7.30516477
17.14284005 8.39278211 9.22963364
3.99143252 11.55738380 13.62587211
6.44845265 10.12146678 12.50711527
16.95484483 8.50732353 15.35335101
1.45410871 12.03099837 1.56448265
4.82594312 14.80695722 14.07120839
3.14729477 15.33222056 11.42737809
3.05164905 12.98256029 16.33113873
10.49333863 5.76083266 4.74161067
11.52657880 4.95881445 11.79041624
8.56533186 2.92251143 15.67890348
10.16084558 11.45864027 5.59680877
5.82425611 7.27820447 7.43765685
6.51055966 6.75216046 15.71496360
6.90045582 12.26208913 9.91600999
8.82573883 12.88154353 15.63006029
15.85325523 1.43936743 5.64473260
15.29836955 2.54543490 2.75042790
14.67736411 2.32135111 8.46921735
11.66033130 2.01765840 7.46126345
12.71308183 0.12857355 9.96371096
15.40680351 6.33482378 13.74695464
13.58260157 0.37023969 15.62682859
11.77095652 6.99071456 7.73373808
14.68910328 9.39864693 13.12505310
11.79598249 11.93582102 0.26374507
15.59927333 14.26971375 5.48181271
12.65015642 14.64804412 1.29006314
16.40788143 14.38485834 13.90149830
6.81226572 4.16516305 6.18233391
3.48157211 2.11613473 14.76352296
3.44251264 6.39555742 15.50006895
4.72559932 9.80109981 15.80295968
1.39111899 15.81564614 6.61512446
7.10052961 6.82667223 3.87828350
7.65897871 10.48038524 15.94895958
7.42166250 15.85070417 1.55621466
15.57482927 16.72318538 8.11575158
13.08059432 4.75045293 1.86766949
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13.35552631 2.60502257 12.83461434
0.56309041 6.59079285 4.26042662
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11.05706411 13.47136273 10.83476285
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4.42563004 11.95417477 6.78726513
8.14858377 8.21012192 9.10902321
13.25848835 17.02623222 3.12907130
13.76164466 3.77611598 5.14678247
11.41585291 6.90374365 15.43586096
4.67396702 2.62453636 5.44175183
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1.53340517 3.14566363 10.04241336
4.98786501 5.61632813 13.32545368
2.99328966 4.81009634 11.61042124
16.33170113 1.39839642 16.39972133
16.82559009 6.26783828 0.09870259
4.33068164 8.27322123 4.92920009
5.63961612 9.69475488 2.99078922
0.96509944 5.35843827 6.83131816
1.87614346 5.69281285 9.38276001
4.79029427 8.28762928 13.66034809
0.09754697 7.35374095 8.24399728
4.29545091 14.65709607 5.64725488
1.66099654 14.75355247 0.95864035
4.09345169 0.13598904 5.67616526
5.63095828 16.05922176 3.86721246
3.01836673 15.90918241 3.40346306
3.10007893 14.09642809 7.99620408
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1.13310239 15.18632363 9.52126546
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5.93974335 15.72108395 11.37077968
17.02849654 13.16093367 16.42834026
9.67429202 2.88653588 5.52811776
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8.64890004 1.34755988 7.53031796
5.94425620 1.23666986 7.46329313
7.25373193 0.30245448 9.65722020
10.18750989 2.86975958 13.30229435
7.22544678 2.90268278 9.22620718
9.18237480 5.39171493 13.53223907
8.75065630 4.11254856 11.11725145
6.28431000 1.79413456 14.26938297
6.88087206 5.68377840 1.35411498
9.85250367 8.69247767 4.70326147
7.04116797 8.42611639 1.17726791
10.92381958 10.34116462 2.70941233
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8.66980348 6.97970597 6.61740285
7.88044369 5.44230228 8.80998898
10.14033658 10.04815636 13.89956221
10.87172834 12.62380338 13.79891422
11.34377849 10.95517355 11.72056509
8.81996477 11.87207584 12.32242179
8.85701426 6.92856862 0.05727026
6.88121232 11.19828407 1.09136028
10.28318202 14.61366763 5.59915128
10.20258045 0.20538754 5.60303398
10.69896988 16.02900414 3.20318537
8.31752876 15.92992310 4.38649734
8.84029266 13.37182670 7.62571853
6.02914647 14.02378412 7.78324777
9.79797662 15.09514445 13.91124219
7.83589828 14.92484890 9.63374045
9.35753872 0.52809515 14.22245692
8.42231304 16.36963950 11.90426630
5.80796275 12.65257748 15.71271536
11.65146218 0.18954849 0.76320625
13.23801143 2.28672938 0.49288281
16.61801592 4.08112805 4.89682032
12.64311669 3.04296172 10.08867359
0.21285517 5.11260348 11.44942175
14.52946079 4.73298171 11.40209548
11.18441160 1.80478076 15.80972885
14.28741324 7.45125191 0.98280763
12.46692993 9.25592188 0.54759908
16.44601565 11.67453271 6.05729303
0.42570296 10.55264745 3.73463318
15.61523655 6.13475771 6.26425560
11.23285263 7.79611028 6.68145210
15.29278877 11.88555402 14.51335346
16.28458013 11.55279292 12.07268681
13.67175774 12.04501044 12.20601947
14.13605780 8.35707083 15.68101468
12.21469888 6.83211393 16.63487694
14.59353542 12.94026788 7.70051789
11.74869325 13.33795494 7.53827071
12.97616025 11.98816264 9.59707674
13.53270536 14.60589937 9.47521637
15.89216583 17.08577719 14.02899873
0.49159052 16.24103216 12.02030598
15.16726089 16.00712726 11.45964565
14.21704422 13.51666325 16.23514060
11.57108099 14.18697906 15.78715795
16.92911452 4.80600350 2.17465078
1.64094990 0.97153772 16.14752215
3.93554976 10.74345389 4.51245844
0.21543213 8.00862571 10.24327551
1.76053582 7.63810922 17.13206145
16.11116636 8.77225055 9.21380985
6.99611269 0.80891113 16.53363035
5.93615831 2.96670904 16.53623192
10.72528604 3.42486992 3.35558473
8.36706946 10.11221796 10.63875428
7.05510132 13.36336764 0.41762567
10.80061107 16.87004289 12.33587016
15.38605613 4.13048523 0.46932603
16.12706287 3.80439342 13.17570362
0.60754115 9.54543995 6.04818910
13.35319649 10.76337190 2.37696418
12.16237217 7.65944502 8.51890974
12.60424381 6.37176848 7.35549058
13.17310674 14.29868508 4.14028638
0.55536674 15.53730987 3.11389781
13.81540202 12.16547358 4.93648426
0.91718183 1.01867004 2.47369225
1.87565983 3.64476156 0.50637668
3.26927895 4.96697185 6.04784491
2.81189582 3.00621047 7.34324286
6.00807632 6.10593457 10.75778471
16.24308965 9.78521050 0.90367106
2.42447115 8.17350632 2.63305778
2.24792184 8.30015787 6.70854843
2.91731258 11.35491021 13.79118605
5.81819152 9.61170035 11.73813676
0.61089449 8.18259222 14.66606117
0.86152270 12.59180406 2.31413471
5.90178199 14.88038666 14.32784750
2.72111555 14.46150683 11.96447026
3.11239949 11.88420192 16.48556984
10.76263719 6.10297156 3.71598392
11.32191567 5.49383014 10.84040755
8.46623521 3.90809192 15.17212020
11.21073634 11.11976022 5.70708965
5.87590299 8.38297025 7.55039054
6.82990209 5.69803005 15.57031894
6.43794673 11.45961216 9.30259361
9.40499792 11.94584931 15.74310665
16.82332371 1.09241573 5.24066561
15.22253054 1.45145869 2.68268830
14.58623038 3.34766422 8.07411708
12.35142880 1.81875458 6.61271473
11.97169590 16.72665825 9.34932300
15.92307168 5.83312043 14.59677760
13.36983147 0.90468325 14.68034651
13.59769032 9.21224341 13.12738768
11.59286252 11.36060521 16.57188389
15.16098296 15.18393789 5.90407566
12.41197910 13.89135080 2.06254619
16.70339959 13.56321504 13.21770766
2.37737124 1.04231835 1.52156529
1.05994323 3.64910686 16.17336371
3.53147775 5.62525522 4.43826871
3.93612394 2.61639388 8.62808770
5.23419389 4.94387801 9.69629640
16.57277610 8.53533565 2.07380958
3.27696163 9.21366566 1.50953870
3.21449036 8.15538478 8.16444602
4.08716107 11.91658901 12.58250702
7.17471073 9.32451880 12.76868070
17.04826346 9.60787127 15.43108355
2.49977011 12.22466080 1.88450692
4.34114143 15.47817684 14.81435567
3.59072105 14.89645004 10.50858593
3.69813493 13.36767074 17.15256114
11.47087457 5.51460325 5.20299567
11.79691648 5.74699244 12.51983387
8.90402224 3.10313403 16.71796911
9.62276570 10.85593508 6.35773749
5.29556139 6.97400754 8.37048321
7.29748244 7.30555511 15.16187234
6.03425923 12.81858708 10.33117767
8.29196034 12.70109723 14.66506460
15.12640736 0.65312328 5.36343361
16.31530899 2.77769786 2.38647832
15.12767732 2.46776083 9.47697683
11.59742322 3.12541017 7.47218402
12.11326126 0.48362108 10.83042133
14.35895412 5.97564087 13.84059388
13.21925550 16.49042986 15.43458775
15.04000051 9.01822717 12.14338682
10.81495961 12.37864053 0.53478189
16.47876392 14.55635028 4.88324906
13.72381450 14.84577196 1.46950798
0.21766488 14.69800070 14.36172040
6.49311108 4.19515274 7.23502475
7.38272823 3.23973155 6.04585194
7.49642638 5.00183197 6.01496427
3.58209032 3.12879078 15.18223121
2.49067786 2.02658394 14.29406233
3.53641129 1.39965249 15.59711640
3.34737164 7.04379158 16.38212242
2.51640647 6.44583607 14.90585062
3.56646512 5.36294820 15.86568040
5.16510735 8.90995373 16.26703087
4.92282998 10.65971250 16.44901644
3.63056445 9.63653698 15.76443175
0.39207044 16.21423906 6.42719739
2.07243447 16.65688228 6.78297222
1.70314198 15.29311616 5.69328105
6.23541158 7.42140233 3.56982045
7.08599670 6.73581839 4.97156884
7.99020507 7.40643227 3.59759655
6.97300855 9.68360721 16.22745104
7.77838542 10.50532648 14.85344842
8.63960611 10.19201673 16.36135920
7.24124090 14.79305475 1.21428134
6.73232991 16.49894278 0.99388074
8.46233393 16.11554270 1.32797110
16.18824446 15.91422417 7.71959132
15.68409449 16.69177464 9.21564304
14.52462809 16.49601768 7.87978107
12.24580418 4.40863182 2.50631435
13.63925849 5.53452658 2.39507241
12.65239809 5.17719261 0.94294806
16.97516347 15.72970371 16.87876091
15.30632938 15.09900818 16.94127549
15.75153446 16.50918322 0.65175317
14.27987376 2.04154852 12.63941774
13.45436982 3.09338289 13.82111317
12.50355616 1.91482528 12.88958742
0.94186359 7.53859720 4.66931997
1.39552774 6.08137113 3.75166830
16.94781745 6.82537209 3.50387578
14.57933814 9.90580810 4.15190517
15.36758747 8.36344034 4.55727088
14.61971593 9.33584106 5.84233341
11.35937316 14.37584035 10.30459049
10.39531764 12.91456380 10.14600125
10.44602813 13.75705498 11.69725977
15.70109082 13.91770983 2.27666005
16.04876677 12.31051370 2.94883241
14.59950637 12.55118154 1.96074306
13.41811455 14.41640954 12.77832927
13.03175301 16.12766209 13.03359728
11.80048076 15.02948516 12.41085015
3.47326585 11.64963519 6.33435168
5.24548425 11.59706633 6.14786000
4.50574387 11.45666922 7.77175204
9.17869921 8.06444176 9.46837326
8.09694649 9.19704731 8.62569055
7.49761505 8.22694058 9.99869574
13.35728162 16.44615748 4.06090299
14.23740041 17.02643888 2.62948447
12.98443513 0.90662823 3.39958657
13.68575539 3.95098956 6.23141719
13.68692640 4.75778799 4.65588608
12.90139706 3.16891234 4.82635609
15.82218217 6.68520617 7.05737398
11.01290680 6.33106056 8.19354014
0.67575305 9.22777839 8.99866322
16.12387948 11.86397984 11.16220332
10.12408953 9.17273461 13.47667239
9.13530491 6.43790420 16.49644887
15.03462296 6.92202006 0.64113595
10.67386433 7.71293999 15.51461731
12.04787397 7.08746885 14.54601607
10.89371070 5.94961832 15.28007581
--------------------------------------------------------------------------------------------------------
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= 27 IZMAX= 28
IXMIN= 0 IYMIN= -27 IZMIN= -28
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 112 to avoid them
WARNING: aliasing errors must be expected set NGY to 112 to avoid them
WARNING: aliasing errors must be expected set NGZ to 120 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 = 55 NGZ = 57
(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) : 0.8440548E+04 (-0.5451500E+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 = -18495.74415743
-Hartree energ DENC = -32392.90311700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2971.92969976
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.01376222
eigenvalues EBANDS = -1545.65785361
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8440.54810038 eV
energy without entropy = 8440.53433816 energy(sigma->0) = 8440.54351298
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1980
total energy-change (2. order) :-0.9941878E+04 (-0.9593254E+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 = -18495.74415743
-Hartree energ DENC = -32392.90311700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2971.92969976
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.03250114
eigenvalues EBANDS = -11487.55499300
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1501.33030008 eV
energy without entropy = -1501.36280122 energy(sigma->0) = -1501.34113379
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1038218E+04 (-0.1031678E+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 = -18495.74415743
-Hartree energ DENC = -32392.90311700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2971.92969976
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.01164598
eigenvalues EBANDS = -12525.75207689
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2539.54823913 eV
energy without entropy = -2539.55988511 energy(sigma->0) = -2539.55212113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.2914914E+02 (-0.2903639E+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 = -18495.74415743
-Hartree energ DENC = -32392.90311700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2971.92969976
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.01166373
eigenvalues EBANDS = -12554.90123103
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2568.69737553 eV
energy without entropy = -2568.70903925 energy(sigma->0) = -2568.70126344
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.9073765E+00 (-0.9061625E+00)
number of electron 1204.0000395 magnetization
augmentation part 70.4291944 magnetization
Broyden mixing:
rms(total) = 0.10768E+02 rms(broyden)= 0.10762E+02
rms(prec ) = 0.11882E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18495.74415743
-Hartree energ DENC = -32392.90311700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2971.92969976
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.01166324
eigenvalues EBANDS = -12555.80860708
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2569.60475207 eV
energy without entropy = -2569.61641531 energy(sigma->0) = -2569.60863982
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.2734518E+03 (-0.9728641E+02)
number of electron 1204.0000344 magnetization
augmentation part 55.0130332 magnetization
Broyden mixing:
rms(total) = 0.50614E+01 rms(broyden)= 0.50588E+01
rms(prec ) = 0.52702E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1080
1.1080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18495.74415743
-Hartree energ DENC = -34844.60562471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3133.67219739
PAW double counting = 73662.39941148 -72676.55771509
entropy T*S EENTRO = 0.02480192
eigenvalues EBANDS = -9957.64910346
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2296.15295145 eV
energy without entropy = -2296.17775338 energy(sigma->0) = -2296.16121876
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.1287600E+02 (-0.5361046E+01)
number of electron 1204.0000342 magnetization
augmentation part 53.7670546 magnetization
Broyden mixing:
rms(total) = 0.23493E+01 rms(broyden)= 0.23489E+01
rms(prec ) = 0.24822E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2526
1.2526 1.2526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18495.74415743
-Hartree energ DENC = -35311.11810974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3168.37581713
PAW double counting = 103891.94852101 -102905.92664253
entropy T*S EENTRO = 0.02352624
eigenvalues EBANDS = -9513.14314038
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2283.27694727 eV
energy without entropy = -2283.30047351 energy(sigma->0) = -2283.28478935
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.3941285E+01 (-0.9252081E+00)
number of electron 1204.0000344 magnetization
augmentation part 54.2435473 magnetization
Broyden mixing:
rms(total) = 0.94603E+00 rms(broyden)= 0.94593E+00
rms(prec ) = 0.10244E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4670
2.2494 1.0758 1.0758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18495.74415743
-Hartree energ DENC = -35568.38759315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3188.23201438
PAW double counting = 118818.78745032 -117832.81673624
entropy T*S EENTRO = 0.03698608
eigenvalues EBANDS = -9271.75086464
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.33566224 eV
energy without entropy = -2279.37264833 energy(sigma->0) = -2279.34799094
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.9170749E+00 (-0.2066059E+00)
number of electron 1204.0000342 magnetization
augmentation part 53.8935835 magnetization
Broyden mixing:
rms(total) = 0.21114E+00 rms(broyden)= 0.21103E+00
rms(prec ) = 0.25488E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4065
2.3046 1.3606 0.9803 0.9803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18495.74415743
-Hartree energ DENC = -35838.39757419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3207.28314743
PAW double counting = 128596.10086903 -127611.40866624
entropy T*S EENTRO = 0.03500458
eigenvalues EBANDS = -9018.59444899
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2278.41858737 eV
energy without entropy = -2278.45359195 energy(sigma->0) = -2278.43025557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.3432644E-01 (-0.4021496E-01)
number of electron 1204.0000342 magnetization
augmentation part 53.9273940 magnetization
Broyden mixing:
rms(total) = 0.14392E+00 rms(broyden)= 0.14389E+00
rms(prec ) = 0.17452E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3431
2.2691 1.5442 0.9924 0.9924 0.9176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18495.74415743
-Hartree energ DENC = -35872.52226748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3208.89202127
PAW double counting = 128742.57511737 -127757.61348212
entropy T*S EENTRO = 0.02949816
eigenvalues EBANDS = -8986.37688200
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2278.45291381 eV
energy without entropy = -2278.48241197 energy(sigma->0) = -2278.46274653
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.5870700E-03 (-0.1273564E-01)
number of electron 1204.0000342 magnetization
augmentation part 53.9531883 magnetization
Broyden mixing:
rms(total) = 0.74135E-01 rms(broyden)= 0.74108E-01
rms(prec ) = 0.10129E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4197
2.2622 2.2622 1.0634 1.0634 0.9336 0.9336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18495.74415743
-Hartree energ DENC = -35895.31976558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3209.75562170
PAW double counting = 128346.16517642 -127361.06810205
entropy T*S EENTRO = 0.03346600
eigenvalues EBANDS = -8964.58180421
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2278.45232674 eV
energy without entropy = -2278.48579273 energy(sigma->0) = -2278.46348207
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.1307614E-01 (-0.2308208E-02)
number of electron 1204.0000342 magnetization
augmentation part 53.9453485 magnetization
Broyden mixing:
rms(total) = 0.31217E-01 rms(broyden)= 0.31200E-01
rms(prec ) = 0.53829E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4576
2.6271 2.4006 1.1245 1.1245 0.9733 0.9767 0.9767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18495.74415743
-Hartree energ DENC = -35921.29329630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3210.83284083
PAW double counting = 128134.21877825 -127149.01978623
entropy T*S EENTRO = 0.03647503
eigenvalues EBANDS = -8939.77734319
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2278.43925059 eV
energy without entropy = -2278.47572563 energy(sigma->0) = -2278.45140894
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.1018608E-01 (-0.3300440E-02)
number of electron 1204.0000342 magnetization
augmentation part 53.9425212 magnetization
Broyden mixing:
rms(total) = 0.40852E-01 rms(broyden)= 0.40803E-01
rms(prec ) = 0.53796E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3398
2.7934 2.4068 1.1535 1.0380 1.0380 0.9644 0.9644 0.3597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18495.74415743
-Hartree energ DENC = -35935.78047691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3211.35977698
PAW double counting = 128049.18916535 -127063.93664382
entropy T*S EENTRO = 0.03496237
eigenvalues EBANDS = -8925.85892948
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2278.42906452 eV
energy without entropy = -2278.46402689 energy(sigma->0) = -2278.44071864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.1163295E-02 (-0.2160370E-02)
number of electron 1204.0000342 magnetization
augmentation part 53.9337897 magnetization
Broyden mixing:
rms(total) = 0.25887E-01 rms(broyden)= 0.25813E-01
rms(prec ) = 0.34721E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2457
2.8023 2.4081 1.1314 1.1314 0.9455 0.9584 0.9584 0.4743 0.4017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18495.74415743
-Hartree energ DENC = -35939.13573847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3211.45714781
PAW double counting = 128000.75890504 -127015.48649346
entropy T*S EENTRO = 0.03708616
eigenvalues EBANDS = -8922.62188931
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2278.42790122 eV
energy without entropy = -2278.46498738 energy(sigma->0) = -2278.44026327
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.2493285E-02 (-0.2304640E-03)
number of electron 1204.0000342 magnetization
augmentation part 53.9343907 magnetization
Broyden mixing:
rms(total) = 0.15416E-01 rms(broyden)= 0.15413E-01
rms(prec ) = 0.23027E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4182
3.2500 2.4770 2.0412 1.0870 1.0870 1.0209 1.0209 0.9167 0.9167 0.3642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18495.74415743
-Hartree energ DENC = -35940.44698090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3211.44920322
PAW double counting = 128025.47628331 -127040.18675188
entropy T*S EENTRO = 0.03677106
eigenvalues EBANDS = -8921.31701375
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2278.42540794 eV
energy without entropy = -2278.46217899 energy(sigma->0) = -2278.43766496
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.2556628E-02 (-0.3038786E-03)
number of electron 1204.0000342 magnetization
augmentation part 53.9389334 magnetization
Broyden mixing:
rms(total) = 0.20155E-01 rms(broyden)= 0.20111E-01
rms(prec ) = 0.26456E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4126
3.3996 2.5628 2.3659 1.0500 1.0500 1.0898 1.0446 1.0446 0.8676 0.6679
0.3964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18495.74415743
-Hartree energ DENC = -35944.54145551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3211.49461045
PAW double counting = 128057.00309382 -127071.68525582
entropy T*S EENTRO = 0.03519128
eigenvalues EBANDS = -8917.29211653
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2278.42285131 eV
energy without entropy = -2278.45804259 energy(sigma->0) = -2278.43458173
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.4603708E-03 (-0.3151020E-03)
number of electron 1204.0000342 magnetization
augmentation part 53.9325311 magnetization
Broyden mixing:
rms(total) = 0.73650E-02 rms(broyden)= 0.73160E-02
rms(prec ) = 0.87801E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3909
3.7775 2.6435 2.2953 1.1187 1.1187 1.0901 1.0122 1.0122 0.8510 0.8510
0.5170 0.4032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18495.74415743
-Hartree energ DENC = -35945.47038502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3211.50321162
PAW double counting = 128076.32000267 -127091.00567309
entropy T*S EENTRO = 0.03627449
eigenvalues EBANDS = -8916.36890261
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2278.42239094 eV
energy without entropy = -2278.45866543 energy(sigma->0) = -2278.43448243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.4598848E-04 (-0.9259172E-04)
number of electron 1204.0000342 magnetization
augmentation part 53.9329293 magnetization
Broyden mixing:
rms(total) = 0.42141E-02 rms(broyden)= 0.42090E-02
rms(prec ) = 0.52076E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3957
4.1655 2.5971 2.3320 1.1059 1.1059 1.1285 1.1285 0.8444 0.8444 1.0275
0.7954 0.6701 0.3984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18495.74415743
-Hartree energ DENC = -35945.46757593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3211.48158173
PAW double counting = 128066.78685069 -127081.47342534
entropy T*S EENTRO = 0.03618330
eigenvalues EBANDS = -8916.34904040
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2278.42234495 eV
energy without entropy = -2278.45852825 energy(sigma->0) = -2278.43440605
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.3843187E-04 (-0.1160695E-04)
number of electron 1204.0000342 magnetization
augmentation part 53.9330067 magnetization
Broyden mixing:
rms(total) = 0.36048E-02 rms(broyden)= 0.36038E-02
rms(prec ) = 0.46087E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4488
4.5980 2.7059 2.3667 1.7235 1.1148 1.1148 0.8919 0.8919 1.0949 0.9602
0.9602 0.8971 0.5621 0.4009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18495.74415743
-Hartree energ DENC = -35945.74664006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3211.47908841
PAW double counting = 128066.82526992 -127081.51342407
entropy T*S EENTRO = 0.03624971
eigenvalues EBANDS = -8916.06593143
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2278.42230652 eV
energy without entropy = -2278.45855623 energy(sigma->0) = -2278.43438975
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) : 0.3506077E-04 (-0.5154304E-05)
number of electron 1204.0000342 magnetization
augmentation part 53.9337687 magnetization
Broyden mixing:
rms(total) = 0.12019E-02 rms(broyden)= 0.11982E-02
rms(prec ) = 0.16178E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4746
4.9786 2.8207 2.5131 1.8017 1.1654 1.1654 1.0450 1.0450 1.0318 1.0318
0.9035 0.8239 0.8239 0.5688 0.4006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18495.74415743
-Hartree energ DENC = -35945.67905552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3211.46340643
PAW double counting = 128067.91138961 -127082.60166294
entropy T*S EENTRO = 0.03611858
eigenvalues EBANDS = -8916.11554862
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2278.42227146 eV
energy without entropy = -2278.45839004 energy(sigma->0) = -2278.43431098
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) : 0.4730900E-05 (-0.3178323E-05)
number of electron 1204.0000342 magnetization
augmentation part 53.9337687 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1004.60753207
Ewald energy TEWEN = -18495.74415743
-Hartree energ DENC = -35945.68434853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3211.45920129
PAW double counting = 128070.56439225 -127085.25623687
entropy T*S EENTRO = 0.03603850
eigenvalues EBANDS = -8916.10439436
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2278.42226672 eV
energy without entropy = -2278.45830522 energy(sigma->0) = -2278.43427956
--------------------------------------------------------------------------------------------------------
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 -89.5461 2 -90.0351 3 -90.3452 4 -88.7290 5 -89.7043
6 -88.9587 7 -90.0772 8 -89.3313 9 -89.2998 10 -88.8954
11 -89.0904 12 -88.9044 13 -89.4632 14 -88.7852 15 -88.6126
16 -89.8949 17 -89.9545 18 -90.1800 19 -91.0503 20 -89.6451
21 -88.6606 22 -89.5346 23 -89.0541 24 -88.2659 25 -90.1759
26 -89.0996 27 -89.3488 28 -90.1317 29 -89.2097 30 -89.2640
31 -87.8821 32 -89.1956 33 -89.3872 34 -89.1737 35 -90.0419
36 -88.9078 37 -88.5810 38 -89.3018 39 -87.9074 40 -90.6873
41 -91.3928 42 -90.9900 43 -90.1543 44 -88.9708 45 -89.9214
46 -89.2446 47 -90.1766 48 -88.6072 49 -90.5399 50 -89.1943
51 -88.9483 52 -89.3668 53 -88.6533 54 -89.4350 55 -89.5188
56 -89.3261 57 -89.2735 58 -89.0180 59 -89.0882 60 -89.4337
61 -89.5113 62 -89.5032 63 -89.7613 64 -89.8189 65 -88.1035
66 -90.4519 67 -90.2414 68 -89.3468 69 -89.8705 70 -54.0812
71 -54.3021 72 -52.8932 73 -53.4764 74 -52.9346 75 -53.3584
76 -53.1169 77 -53.1253 78 -54.7890 79 -52.7495 80 -52.9894
81 -53.4073 82 -53.2572 83 -52.9200 84 -52.8855 85 -53.1045
86 -53.2534 87 -52.3839 88 -52.5844 89 -53.6940 90 -53.1382
91 -52.8607 92 -53.4107 93 -51.7686 94 -53.4239 95 -54.2442
96 -52.9162 97 -53.4726 98 -53.1536 99 -53.4187 100 -53.3196
101 -54.4402 102 -53.1897 103 -53.1038 104 -53.1774 105 -53.3974
106 -53.3762 107 -52.6121 108 -52.9235 109 -52.7684 110 -52.5375
111 -53.1613 112 -52.4525 113 -51.5456 114 -54.5324 115 -52.8721
116 -53.7892 117 -53.2042 118 -52.7180 119 -53.3913 120 -52.9118
121 -52.8113 122 -53.1809 123 -52.6808 124 -53.1555 125 -52.6839
126 -53.6317 127 -53.4297 128 -54.1549 129 -75.3328 130 -75.0606
131 -75.3332 132 -75.4529 133 -75.1090 134 -75.4116 135 -74.9455
136 -75.2744 137 -75.7265 138 -76.5395 139 -75.1883 140 -74.9361
141 -75.5833 142 -75.5702 143 -74.6503 144 -75.7051 145 -75.9689
146 -75.6518 147 -75.9863 148 -77.2890 149 -76.0832 150 -75.5659
151 -75.5474 152 -75.3307 153 -75.1579 154 -75.2275 155 -75.5535
156 -75.5536 157 -75.3113 158 -75.6573 159 -75.6024 160 -75.4550
161 -74.4928 162 -75.2171 163 -71.8423 164 -74.5291 165 -75.0182
166 -75.0026 167 -75.3491 168 -74.8470 169 -75.3961 170 -75.0117
171 -75.2680 172 -74.9349 173 -75.2654 174 -74.8872 175 -75.1561
176 -75.1217 177 -74.7206 178 -73.4738 179 -76.0659 180 -76.0144
181 -76.0902 182 -77.2568 183 -75.6470 184 -75.5502 185 -75.1761
186 -75.4129 187 -75.1302 188 -75.3898 189 -74.1213 190 -75.8423
191 -76.5238 192 -75.7476 193 -74.9349 194 -75.5373 195 -75.0895
196 -75.4434 197 -75.5007 198 -75.4303 199 -75.5147 200 -75.3532
201 -75.3025 202 -75.1463 203 -75.4818 204 -75.4218 205 -75.4404
206 -75.3748 207 -75.2249 208 -75.6441 209 -75.5956 210 -75.3781
211 -75.4285 212 -75.5154 213 -75.3866 214 -75.3356 215 -75.5325
216 -75.1480 217 -36.7828 218 -35.8458 219 -35.1715 220 -36.9746
221 -35.7958 222 -37.1029 223 -35.2042 224 -35.1044 225 -35.4857
226 -34.9354 227 -33.8622 228 -35.3158 229 -37.6606 230 -35.2770
231 -35.4538 232 -35.4307 233 -36.6779 234 -36.6799 235 -35.6243
236 -36.0279 237 -35.4316 238 -37.6539 239 -38.0133 240 -36.9457
241 -37.1942 242 -36.7706 243 -37.0962 244 -37.0377 245 -37.0515
246 -36.5863 247 -36.7864 248 -37.2296 249 -37.0712 250 -36.5614
251 -36.9045 252 -36.9092 253 -37.0898 254 -36.2706 255 -36.2405
256 -36.8834 257 -37.0311 258 -36.4963 259 -37.1330 260 -35.9842
261 -37.3574 262 -38.0950 263 -36.8906 264 -37.2479 265 -36.9966
266 -37.1204 267 -37.1604 268 -37.0445 269 -36.8075 270 -37.2254
271 -37.2840 272 -36.9436 273 -37.7523 274 -37.9391 275 -36.9719
276 -37.1983 277 -36.8510 278 -37.2252 279 -36.9382 280 -37.0609
281 -36.4755 282 -36.6178 283 -37.2589 284 -37.0823 285 -36.7210
286 -36.8080 287 -36.7961 288 -37.1395 289 -36.2718 290 -36.6626
291 -36.8787 292 -37.0045 293 -36.3844 294 -37.0684 295 -35.9827
296 -37.4193 297 -38.2436 298 -36.9073 299 -37.1471 300 -36.9268
301 -37.1613 302 -37.2981 303 -37.0149 304 -36.9910 305 -37.1798
306 -37.4157 307 -37.1668 308 -36.5687 309 -36.5737 310 -36.6859
311 -36.8021 312 -36.7430 313 -36.8073 314 -36.6026 315 -36.6319
316 -36.6845 317 -36.3104 318 -36.1606 319 -36.4978 320 -37.0682
321 -36.9725 322 -37.1234 323 -36.3561 324 -36.4334 325 -36.4279
326 -35.4963 327 -35.4486 328 -35.4689 329 -37.6501 330 -38.0458
331 -38.0161 332 -36.8702 333 -36.6968 334 -36.8494 335 -37.5930
336 -37.4642 337 -37.1964 338 -37.1419 339 -37.1350 340 -37.2767
341 -36.5390 342 -36.6012 343 -36.5049 344 -37.1771 345 -37.2276
346 -37.2510 347 -36.6618 348 -36.6988 349 -36.6306 350 -36.6874
351 -36.5906 352 -36.5236 353 -37.0056 354 -36.9497 355 -36.9099
356 -36.5376 357 -36.6297 358 -36.4961 359 -36.8605 360 -36.8711
361 -36.9961 362 -36.4686 363 -36.5510 364 -36.5200 365 -37.3829
366 -37.6050 367 -37.5396 368 -37.1295 369 -37.2254 370 -37.3433
371 -39.2005 372 -36.7391 373 -37.0357 374 -39.7099 375 -39.5664
376 -38.9666 377 -39.7564 378 -36.4085 379 -36.5449 380 -36.3053
E-fermi : 0.5353 XC(G=0): -7.1844 alpha+bet : -6.6242
Fermi energy: 0.5352920667
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6385 2.00000
2 -21.2000 2.00000
3 -20.6512 2.00000
4 -20.5258 2.00000
5 -20.5140 2.00000
6 -20.3946 2.00000
7 -20.3142 2.00000
8 -20.2854 2.00000
9 -20.2336 2.00000
10 -20.1998 2.00000
11 -20.1919 2.00000
12 -20.1526 2.00000
13 -20.1227 2.00000
14 -20.1065 2.00000
15 -20.0880 2.00000
16 -20.0654 2.00000
17 -20.0108 2.00000
18 -19.9116 2.00000
19 -19.8596 2.00000
20 -19.8196 2.00000
21 -19.7956 2.00000
22 -19.7718 2.00000
23 -19.7379 2.00000
24 -19.7220 2.00000
25 -19.6925 2.00000
26 -19.6820 2.00000
27 -19.6649 2.00000
28 -19.6263 2.00000
29 -19.6193 2.00000
30 -19.5991 2.00000
31 -19.5703 2.00000
32 -19.5493 2.00000
33 -19.5318 2.00000
34 -19.4713 2.00000
35 -19.4582 2.00000
36 -19.4423 2.00000
37 -19.4198 2.00000
38 -19.4027 2.00000
39 -19.3493 2.00000
40 -19.3358 2.00000
41 -19.3071 2.00000
42 -19.2944 2.00000
43 -19.2840 2.00000
44 -19.2692 2.00000
45 -19.2315 2.00000
46 -19.2276 2.00000
47 -19.2008 2.00000
48 -19.1923 2.00000
49 -19.1752 2.00000
50 -19.1453 2.00000
51 -19.1328 2.00000
52 -19.1158 2.00000
53 -19.1087 2.00000
54 -19.0961 2.00000
55 -19.0676 2.00000
56 -19.0564 2.00000
57 -19.0379 2.00000
58 -19.0225 2.00000
59 -19.0002 2.00000
60 -18.9857 2.00000
61 -18.9720 2.00000
62 -18.9452 2.00000
63 -18.9386 2.00000
64 -18.9248 2.00000
65 -18.9091 2.00000
66 -18.8711 2.00000
67 -18.8558 2.00000
68 -18.8545 2.00000
69 -18.8482 2.00000
70 -18.8067 2.00000
71 -18.7856 2.00000
72 -18.7833 2.00000
73 -18.7592 2.00000
74 -18.7407 2.00000
75 -18.7082 2.00000
76 -18.6795 2.00000
77 -18.6533 2.00000
78 -18.6415 2.00000
79 -18.6038 2.00000
80 -18.5928 2.00000
81 -18.4723 2.00000
82 -18.3701 2.00000
83 -18.3553 2.00000
84 -18.3488 2.00000
85 -18.0465 2.00000
86 -17.9818 2.00000
87 -17.1139 2.00000
88 -15.4110 2.00000
89 -13.6244 2.00000
90 -13.5151 2.00000
91 -13.2448 2.00000
92 -13.0431 2.00000
93 -12.9618 2.00000
94 -12.8480 2.00000
95 -12.7786 2.00000
96 -12.7467 2.00000
97 -12.7423 2.00000
98 -12.6732 2.00000
99 -12.6223 2.00000
100 -12.5678 2.00000
101 -12.5320 2.00000
102 -12.4882 2.00000
103 -12.4706 2.00000
104 -12.4225 2.00000
105 -12.4025 2.00000
106 -12.3672 2.00000
107 -12.3467 2.00000
108 -12.3182 2.00000
109 -12.2857 2.00000
110 -12.2797 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 0.002 0.012 -0.014 0.004 0.022 -0.026
26.690 37.249 0.003 0.016 -0.019 0.006 0.030 -0.036
0.002 0.003 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
0.004 0.006 7.969 0.001 0.003 14.871 0.002 0.006
0.022 0.030 0.001 7.969 0.001 0.002 14.871 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
7.398 -3.277 0.144 -0.999 -1.040 -0.058 0.391 0.447
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0.144 -0.121 3.270 0.111 -0.260 -0.832 -0.023 0.057
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-1.040 0.844 -0.260 0.598 4.350 0.057 -0.289 -1.308
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0.391 -0.210 -0.023 -0.924 -0.289 0.004 0.254 0.122
0.447 -0.327 0.057 -0.293 -1.308 -0.011 0.122 0.412
------------------------ 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 -5235.34352 -8330.52261 -4930.51611 647.95474 -1709.70273 944.93348
Hartree 12982.38067 10462.80523 12500.44855 415.92235 -1718.94909 454.03767
E(xc) -4962.91185 -4964.56907 -4961.28517 1.45195 0.60405 1.38141
Local -22695.21472-17125.68131-22437.78326 -1030.18829 3481.37657 -1323.84884
n-local -579.67652 -583.07713 -541.93361 -12.29005 -3.69722 6.85786
augment 254.81382 256.81228 245.36098 0.63124 -2.25212 -5.12341
Kinetic 19025.56149 19108.73025 18862.69419 -20.15691 -37.27279 -105.32283
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -205.7830980 -170.8948258 -258.4068902 3.3250158 10.1066653 -27.0846523
in kB -65.0372020 -54.0108561 -81.6688118 1.0508624 3.1941848 -8.5600325
external PRESSURE = -66.9056233 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 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
0.000000000 0.000000000 17.235750000 0.000000000 0.000000000 0.058018943
length of vectors
17.150000000 17.150000000 17.235750000 0.058309038 0.058309038 0.058018943
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.284E+02 -.112E+02 0.394E+02 -.321E+02 0.123E+02 -.430E+02 0.371E+01 -.116E+01 0.368E+01 -.384E-04 -.151E-04 0.400E-03
0.360E+02 -.933E+01 0.253E+02 -.390E+02 0.118E+02 -.289E+02 0.308E+01 -.246E+01 0.367E+01 0.150E-03 0.793E-04 0.200E-03
0.900E+01 0.401E+02 0.131E+02 -.827E+01 -.452E+02 -.148E+02 -.729E+00 0.511E+01 0.167E+01 0.271E-03 -.106E-03 0.452E-03
0.359E+02 0.960E+01 -.463E+02 -.387E+02 -.990E+01 0.507E+02 0.288E+01 0.304E+00 -.451E+01 0.322E-03 -.790E-04 0.700E-03
0.857E+01 -.405E+02 0.302E+02 -.711E+01 0.451E+02 -.329E+02 -.145E+01 -.464E+01 0.271E+01 0.634E-04 -.502E-03 0.712E-03
0.397E+02 0.331E+02 0.435E+02 -.430E+02 -.356E+02 -.468E+02 0.327E+01 0.258E+01 0.332E+01 0.232E-03 -.156E-04 0.678E-03
0.339E+02 -.170E+02 -.139E+02 -.371E+02 0.184E+02 0.182E+02 0.317E+01 -.147E+01 -.438E+01 0.184E-03 -.306E-03 0.699E-03
-.250E+02 -.358E+02 0.106E+02 0.272E+02 0.401E+02 -.128E+02 -.227E+01 -.433E+01 0.220E+01 -.725E-04 0.167E-03 -.266E-03
-.278E+02 0.262E+02 -.392E+01 0.318E+02 -.297E+02 0.500E+01 -.399E+01 0.355E+01 -.110E+01 -.118E-03 0.223E-03 -.140E-04
0.179E+02 0.286E+02 0.213E+02 -.211E+02 -.309E+02 -.250E+02 0.314E+01 0.236E+01 0.378E+01 -.133E-03 0.306E-03 -.247E-03
-.270E+02 0.289E+02 -.256E+02 0.297E+02 -.331E+02 0.276E+02 -.269E+01 0.424E+01 -.209E+01 -.368E-03 -.335E-03 0.212E-03
-.410E+01 -.430E+02 -.337E+02 0.486E+01 0.470E+02 0.369E+02 -.771E+00 -.410E+01 -.327E+01 -.263E-03 -.427E-03 0.261E-03
0.342E+02 -.346E+01 -.299E+01 -.399E+02 0.217E+01 0.328E+01 0.562E+01 0.129E+01 -.286E+00 0.703E-05 -.446E-03 0.499E-03
0.426E+02 0.300E+02 0.159E+02 -.473E+02 -.315E+02 -.182E+02 0.474E+01 0.158E+01 0.228E+01 -.244E-03 -.716E-04 0.505E-03
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0.578E+01 0.470E+02 -.480E+02 -.543E+01 -.493E+02 0.526E+02 -.348E+00 0.243E+01 -.468E+01 -.597E-03 -.576E-04 0.380E-03
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0.358E+01 -.531E+02 0.142E+02 -.377E+01 0.580E+02 -.165E+02 0.195E+00 -.484E+01 0.231E+01 -.893E-04 0.103E-03 -.693E-04
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0.106E+02 -.219E+02 -.427E+02 -.110E+02 0.228E+02 0.479E+02 0.379E+00 -.929E+00 -.533E+01 0.192E-03 0.291E-03 0.178E-03
0.992E+01 -.530E+02 0.198E+02 -.103E+02 0.579E+02 -.221E+02 0.386E+00 -.488E+01 0.232E+01 0.160E-03 0.701E-04 0.204E-03
0.343E+02 0.184E+02 0.169E+02 -.385E+02 -.213E+02 -.184E+02 0.424E+01 0.290E+01 0.152E+01 0.872E-04 0.122E-03 -.110E-04
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0.809E+01 0.237E+02 -.405E+02 -.118E+02 -.270E+02 0.429E+02 0.376E+01 0.332E+01 -.238E+01 0.718E-05 -.956E-04 0.158E-03
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0.226E+01 0.102E+03 0.408E+02 -.241E+01 -.110E+03 -.442E+02 0.153E+00 0.755E+01 0.335E+01 0.166E-03 0.140E-02 0.415E-03
-.288E+02 0.483E+02 0.635E+02 0.313E+02 -.523E+02 -.700E+02 -.255E+01 0.403E+01 0.662E+01 -.419E-03 0.721E-03 0.887E-03
-.575E+02 0.475E+02 0.106E+02 0.637E+02 -.518E+02 -.132E+02 -.623E+01 0.437E+01 0.260E+01 0.954E-05 0.117E-03 -.251E-03
0.370E+02 -.317E+02 0.120E+02 -.409E+02 0.359E+02 -.116E+02 0.387E+01 -.415E+01 -.395E+00 -.105E-04 0.116E-02 0.264E-03
-.205E+02 -.291E+01 0.598E+02 0.235E+02 0.379E+01 -.641E+02 -.305E+01 -.895E+00 0.445E+01 0.936E-03 0.632E-03 -.372E-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 0.835E-03 0.182E-03 0.708E-03
-----------------------------------------------------------------------------------------------
-.190E+02 0.126E+02 0.303E+02 0.792E-12 0.327E-12 0.228E-11 0.191E+02 -.126E+02 -.303E+02 -.119E-02 0.135E-01 0.119E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68260 1.48196 17.15418 0.004606 -0.039135 -0.008625
4.51192 1.47389 6.62364 0.017226 0.005506 -0.045524
16.87597 4.72591 0.68801 0.011423 0.020254 0.083172
5.33546 4.12213 5.07841 0.072468 0.008041 -0.069055
1.70134 1.81388 9.05167 -0.043931 -0.016800 0.009104
4.82048 1.79517 13.52354 -0.009134 0.020415 0.019791
1.63879 4.66884 10.66594 0.017032 0.050744 -0.072136
4.62714 4.61593 12.05198 0.013247 0.051162 0.045188
0.30415 7.88803 17.08747 -0.031230 0.036057 -0.020160
4.34529 7.13244 6.18089 0.005882 0.052071 -0.040022
1.16483 10.23150 2.24146 -0.050206 0.027156 0.074499
4.20851 9.48910 3.77675 0.040029 -0.022521 -0.001388
1.47865 6.44628 7.97791 -0.015307 -0.107931 0.047139
4.95360 6.83546 14.49997 -0.031276 0.000314 -0.020154
5.07813 9.97622 13.92822 0.016192 0.013276 0.085990
1.38411 13.25095 0.05189 -0.001557 -0.007298 0.030932
4.49226 13.77485 7.08969 -0.009014 0.059635 -0.049945
1.68680 15.88372 2.20632 -0.000212 -0.070605 -0.029949
4.13452 15.98144 4.67444 -0.016751 -0.013887 0.010789
1.47603 14.59301 8.01811 -0.031720 0.094829 0.071492
4.43313 13.02181 14.86274 0.090164 -0.026635 0.057693
1.61089 16.18397 10.77827 -0.073385 -0.034244 -0.036087
4.64796 15.86223 12.43736 0.032736 -0.029961 0.006258
6.90397 2.10416 15.77787 -0.103970 -0.059375 -0.123759
9.98333 1.59602 6.57277 -0.048027 -0.001551 -0.042457
7.06163 5.23310 2.95736 -0.028356 0.055868 -0.076986
9.74862 4.05870 4.29789 -0.025432 -0.062399 0.014202
7.27078 1.45434 8.47463 0.002703 -0.061693 0.005714
9.87674 2.04098 14.69670 0.032995 -0.042413 -0.012734
7.52179 4.33728 10.04510 0.005914 0.013683 -0.077790
9.80432 4.37585 12.50114 0.040089 -0.177613 -0.150720
7.22703 7.00120 0.32939 -0.037246 0.024434 0.063711
9.98841 7.34624 5.68698 -0.000789 0.046371 0.044036
6.99006 9.88774 2.02701 -0.015782 0.086887 -0.048452
9.74385 10.17000 3.90806 -0.011958 -0.017620 -0.068545
7.65132 6.85579 7.93997 0.067236 0.015627 -0.025826
7.63974 11.17306 11.37724 0.041461 0.011331 0.024798
10.27024 11.37035 12.93100 0.036625 0.055416 0.034719
7.18933 12.18774 16.69113 0.107983 0.116002 -0.078143
10.24634 13.24454 6.62073 -0.009494 0.041143 0.014242
7.11713 15.96811 3.34756 0.083509 0.001190 -0.094912
9.99017 15.98228 4.72196 0.044846 -0.007083 -0.057891
7.47228 13.64098 8.66198 0.015288 0.034197 0.015193
10.23208 13.78718 14.84891 -0.058139 -0.088657 0.013143
7.35958 16.13875 10.65808 0.038602 -0.017465 0.016759
9.58610 16.50548 13.08436 -0.032773 -0.046818 0.012370
12.33888 1.15356 16.80247 -0.019967 -0.034374 0.036932
15.96986 1.31247 7.56777 -0.003700 0.001842 -0.038421
14.07196 3.25485 1.49455 -0.017183 -0.058736 0.004588
15.38630 2.99032 4.67708 -0.005793 -0.018974 -0.025497
12.91555 1.79930 9.00957 -0.005048 0.023998 0.025926
15.45729 0.15136 15.65694 0.072856 -0.047170 -0.053589
13.02646 3.86861 11.49330 0.044308 -0.141325 -0.050728
15.90040 5.01664 12.33064 0.021230 -0.014058 0.008899
13.26688 8.02158 17.05035 0.085981 0.037824 -0.022597
16.99845 5.51851 5.60701 0.053759 0.012404 0.025078
12.13673 10.55515 1.54511 -0.027482 -0.004964 -0.006278
16.79739 10.30187 5.18915 0.072565 0.051841 -0.093348
15.29525 8.17050 14.46540 -0.038465 0.032456 0.043211
12.36077 12.13961 11.15360 0.064294 -0.012502 -0.079522
14.93067 11.26779 13.00210 0.038916 0.099147 0.046572
12.63131 13.57243 16.91436 -0.059080 0.041125 -0.032923
16.03766 13.07286 6.83326 -0.010154 0.014728 -0.029693
11.95386 16.26116 2.02819 -0.011751 0.044809 0.012089
14.36042 13.41590 4.33115 0.049797 -0.013278 -0.046538
13.17823 13.25468 8.53327 -0.003471 -0.025838 0.060160
15.66630 13.28047 15.35129 -0.014283 -0.022737 -0.005494
13.63914 15.77171 10.73597 -0.004930 -0.065495 0.051324
16.18741 15.95208 12.80267 -0.032608 0.034059 0.003105
1.37041 0.57066 1.56274 -0.032248 0.034754 0.046469
0.90841 3.41851 0.01502 0.027685 0.034689 -0.102548
4.03752 5.43116 5.40436 -0.072325 0.019479 -0.070923
3.22697 2.14685 7.91217 0.021993 0.040968 0.012766
5.82122 5.02196 10.63710 -0.054754 -0.016792 -0.038537
17.04942 9.11864 1.26091 -0.021653 -0.042468 0.024552
2.78391 9.21207 2.50694 0.062043 0.002361 -0.065945
2.83062 7.56917 7.30516 0.035592 0.046351 0.021126
17.14284 8.39278 9.22963 0.036564 -0.072944 0.045670
3.99143 11.55738 13.62587 0.014875 0.044944 -0.077588
6.44845 10.12147 12.50712 -0.036956 -0.023071 -0.058256
16.95484 8.50732 15.35335 0.030692 -0.041376 0.033123
1.45411 12.03100 1.56448 -0.029749 0.036041 0.037172
4.82594 14.80696 14.07121 -0.038507 0.055602 0.003033
3.14729 15.33222 11.42738 0.030582 -0.045864 -0.053555
3.05165 12.98256 16.33114 0.020092 0.024613 0.069662
10.49334 5.76083 4.74161 0.029794 0.042943 -0.084288
11.52658 4.95881 11.79042 -0.071940 0.097892 -0.030135
8.56533 2.92251 15.67890 0.081165 0.056909 0.041976
10.16085 11.45864 5.59681 -0.023259 -0.025438 0.067110
5.82426 7.27820 7.43766 -0.049485 -0.030334 0.069836
6.51056 6.75216 15.71496 0.036130 -0.001183 -0.017364
6.90046 12.26209 9.91601 -0.015941 -0.016451 -0.019491
8.82574 12.88154 15.63006 -0.088164 0.023419 -0.053519
15.85326 1.43937 5.64473 0.004539 0.007718 0.047568
15.29837 2.54543 2.75043 -0.016550 0.030191 0.030479
14.67736 2.32135 8.46922 0.029524 0.030828 0.085119
11.66033 2.01766 7.46126 0.044791 -0.021025 -0.051709
12.71308 0.12857 9.96371 -0.070387 0.023978 0.039313
15.40680 6.33482 13.74695 0.038509 -0.040014 0.050076
13.58260 0.37024 15.62683 -0.039894 0.070963 -0.081512
11.77096 6.99071 7.73374 -0.020734 0.053187 -0.029572
14.68910 9.39865 13.12505 0.042131 -0.061896 -0.041656
11.79598 11.93582 0.26375 -0.011098 -0.063591 -0.057527
15.59927 14.26971 5.48181 0.012269 -0.035805 0.018966
12.65016 14.64804 1.29006 -0.023277 -0.055169 0.016592
16.40788 14.38486 13.90150 0.029365 -0.032955 -0.014726
6.81227 4.16516 6.18233 -0.056720 0.003420 0.085195
3.48157 2.11613 14.76352 0.018053 -0.036022 0.009360
3.44251 6.39556 15.50007 -0.010395 0.038163 0.022427
4.72560 9.80110 15.80296 0.034737 0.022362 -0.060333
1.39112 15.81565 6.61512 0.028090 -0.072556 -0.027238
7.10053 6.82667 3.87828 0.001978 -0.021572 0.092414
7.65898 10.48039 15.94896 -0.018611 0.009727 -0.068608
7.42166 15.85070 1.55621 -0.044029 0.027624 0.113638
15.57483 16.72319 8.11575 0.014852 -0.013864 0.111982
13.08059 4.75045 1.86767 -0.059380 0.041928 -0.045369
15.91438 16.00264 16.91567 -0.031368 0.075338 0.050396
13.35553 2.60502 12.83461 -0.007851 0.081802 0.044075
0.56309 6.59079 4.26043 -0.030398 -0.018250 0.005235
15.20028 9.39252 4.90457 -0.087090 0.017135 0.032682
11.05706 13.47136 10.83476 -0.065206 0.028990 0.017587
15.24178 13.02002 2.71852 -0.055833 0.006272 0.029244
12.85638 15.26728 12.36528 0.044070 0.048749 -0.041795
4.42563 11.95417 6.78727 0.026070 -0.067624 0.052150
8.14858 8.21012 9.10902 -0.048667 -0.014975 0.024323
13.25849 17.02623 3.12907 0.010990 -0.052528 0.035045
13.76164 3.77612 5.14678 -0.024485 0.034106 0.103924
11.41585 6.90374 15.43586 0.101816 0.022710 0.022715
4.67397 2.62454 5.44175 -0.009970 -0.055950 0.081079
5.78783 4.27509 3.46449 -0.041125 -0.010115 0.160960
0.36464 1.69957 8.08991 0.046369 0.011723 0.038159
1.82694 0.52108 10.07918 -0.018948 0.034725 -0.035468
4.78335 3.01561 12.41854 0.004843 -0.045678 0.065989
1.53341 3.14566 10.04241 0.011839 -0.025646 -0.034479
4.98787 5.61633 13.32545 -0.017991 -0.016760 -0.047126
2.99329 4.81010 11.61042 -0.028820 0.000825 -0.046729
16.33170 1.39840 16.39972 0.018460 -0.008991 -0.013036
16.82559 6.26784 0.09870 -0.002898 -0.023118 0.015286
4.33068 8.27322 4.92920 -0.012788 -0.014175 0.031190
5.63962 9.69475 2.99079 -0.007424 -0.018058 0.004495
0.96510 5.35844 6.83132 -0.027344 0.050090 -0.019173
1.87614 5.69281 9.38276 -0.038096 -0.008469 -0.029258
4.79029 8.28763 13.66035 0.016237 -0.038591 0.052256
0.09755 7.35374 8.24400 -0.006640 0.057900 0.076537
4.29545 14.65710 5.64725 0.003050 0.002280 0.045522
1.66100 14.75355 0.95864 -0.003204 0.046475 0.069089
4.09345 0.13599 5.67617 0.017996 0.002369 -0.006262
5.63096 16.05922 3.86721 -0.025980 -0.007186 0.030360
3.01837 15.90918 3.40346 0.031899 0.005978 0.054285
3.10008 14.09643 7.99620 0.036304 -0.001428 -0.032312
0.24817 13.47429 7.73432 -0.041784 -0.009550 -0.025136
1.13310 15.18632 9.52127 0.056735 -0.007577 -0.074574
4.58666 0.32140 12.83473 0.006110 0.049521 0.020936
5.93974 15.72108 11.37078 -0.009184 0.026160 0.013354
17.02850 13.16093 16.42834 -0.023027 0.008637 -0.031134
9.67429 2.88654 5.52812 0.018175 0.006549 -0.012357
8.40013 4.29460 3.35597 0.053268 -0.009614 0.036522
8.64890 1.34756 7.53032 0.001051 0.016166 0.004517
5.94426 1.23667 7.46329 0.015631 0.016899 0.025658
7.25373 0.30245 9.65722 0.003884 0.035801 -0.033598
10.18751 2.86976 13.30229 -0.050780 0.058106 0.077019
7.22545 2.90268 9.22621 0.020062 0.015916 0.014544
9.18237 5.39171 13.53224 -0.001372 -0.005718 -0.035722
8.75066 4.11255 11.11725 0.019276 0.049220 0.079240
6.28431 1.79413 14.26938 0.042968 0.039685 0.129585
6.88087 5.68378 1.35411 0.024240 -0.012916 0.124426
9.85250 8.69248 4.70326 0.008911 -0.027812 0.033758
7.04117 8.42612 1.17727 -0.001921 -0.044031 -0.001928
10.92382 10.34116 2.70941 0.006869 -0.002133 0.008961
8.29171 10.10307 3.11097 0.016674 -0.017738 0.002130
8.66980 6.97971 6.61740 -0.023790 0.001399 0.055225
7.88044 5.44230 8.80999 -0.018673 -0.044373 0.059716
10.14034 10.04816 13.89956 0.019930 0.005224 -0.087365
10.87173 12.62380 13.79891 -0.005124 -0.016713 -0.056616
11.34378 10.95517 11.72057 -0.040098 0.020848 0.069660
8.81996 11.87208 12.32242 -0.011768 -0.044035 -0.048826
8.85701 6.92857 0.05727 0.042543 -0.089069 -0.135722
6.88121 11.19828 1.09136 0.015278 -0.135176 0.082228
10.28318 14.61367 5.59915 -0.004124 0.010729 -0.000903
10.20258 0.20539 5.60303 -0.012519 0.011458 0.004054
10.69897 16.02900 3.20319 -0.029869 0.002377 0.093120
8.31753 15.92992 4.38650 -0.046035 -0.002224 -0.065299
8.84029 13.37183 7.62572 -0.002133 0.012314 0.003361
6.02915 14.02378 7.78325 0.002716 -0.007792 0.020267
9.79798 15.09514 13.91124 0.008268 0.059756 -0.033007
7.83590 14.92485 9.63374 -0.033880 0.016983 0.016435
9.35754 0.52810 14.22246 0.028164 0.011861 -0.059797
8.42231 16.36964 11.90427 -0.011990 0.002061 -0.029747
5.80796 12.65258 15.71272 -0.097455 0.026894 -0.052360
11.65146 0.18955 0.76321 0.047570 0.011163 -0.010851
13.23801 2.28673 0.49288 0.025221 0.020309 0.009023
16.61802 4.08113 4.89682 0.011120 0.032811 0.020093
12.64312 3.04296 10.08867 0.031916 0.035269 0.080365
0.21286 5.11260 11.44942 -0.010046 -0.019216 0.001819
14.52946 4.73298 11.40210 0.013665 0.007521 0.044216
11.18441 1.80478 15.80973 -0.009111 -0.004494 -0.012887
14.28741 7.45125 0.98281 -0.045456 0.023603 -0.115141
12.46693 9.25592 0.54760 0.013213 -0.002109 0.015803
16.44602 11.67453 6.05729 0.008444 -0.008309 -0.001050
0.42570 10.55265 3.73463 -0.015033 -0.034326 0.018991
15.61524 6.13476 6.26426 0.046387 0.069419 0.095036
11.23285 7.79611 6.68145 -0.008650 -0.069053 0.049221
15.29279 11.88555 14.51335 -0.019338 -0.017549 -0.108633
16.28458 11.55279 12.07269 -0.065659 0.053016 -0.116226
13.67176 12.04501 12.20602 -0.010656 -0.009481 -0.031467
14.13606 8.35707 15.68101 -0.020033 -0.032085 0.044000
12.21470 6.83211 16.63488 -0.083231 -0.002635 -0.140960
14.59354 12.94027 7.70052 0.003792 0.016362 -0.005329
11.74869 13.33795 7.53827 0.005410 -0.002250 0.013821
12.97616 11.98816 9.59708 -0.025318 0.056400 0.081479
13.53271 14.60590 9.47522 -0.000892 0.019583 0.023358
15.89217 17.08578 14.02900 -0.024665 -0.015257 0.068698
0.49159 16.24103 12.02031 0.019836 -0.008135 -0.045890
15.16726 16.00713 11.45965 0.035030 0.001470 0.057653
14.21704 13.51666 16.23514 0.023373 -0.006172 -0.009710
11.57108 14.18698 15.78716 0.060061 -0.032515 0.045714
16.92911 4.80600 2.17465 0.000506 -0.003462 -0.126233
1.64095 0.97154 16.14752 -0.020149 0.020414 0.059097
3.93555 10.74345 4.51246 0.010602 -0.022740 -0.015695
0.21543 8.00863 10.24328 -0.014688 0.021046 -0.152125
1.76054 7.63811 17.13206 -0.000136 -0.000467 -0.010679
16.11117 8.77225 9.21381 0.009424 -0.014804 -0.009116
6.99611 0.80891 16.53363 0.000962 0.021241 -0.038446
5.93616 2.96671 16.53623 0.025377 -0.011152 -0.034297
10.72529 3.42487 3.35558 -0.030128 0.018190 0.050402
8.36707 10.11222 10.63875 -0.019384 0.012270 0.020107
7.05510 13.36337 0.41763 -0.027934 -0.038190 -0.017527
10.80061 16.87004 12.33587 -0.025340 -0.001087 0.023344
15.38606 4.13049 0.46933 -0.008139 -0.006684 0.018847
16.12706 3.80439 13.17570 -0.007329 0.032338 -0.037741
0.60754 9.54544 6.04819 -0.012851 0.022597 -0.039635
13.35320 10.76337 2.37696 -0.028266 -0.009474 -0.029281
12.16237 7.65945 8.51891 -0.030680 -0.030328 -0.091992
12.60424 6.37177 7.35549 -0.023978 0.017805 0.018891
13.17311 14.29869 4.14029 -0.000501 0.001606 -0.000299
0.55537 15.53731 3.11390 0.037142 0.003500 -0.038252
13.81540 12.16547 4.93648 0.005789 0.007367 -0.014916
0.91718 1.01867 2.47369 0.033302 -0.031350 -0.106688
1.87566 3.64476 0.50638 -0.028617 -0.008378 -0.028649
3.26928 4.96697 6.04784 0.030230 0.013330 -0.045884
2.81190 3.00621 7.34324 0.006914 -0.031982 0.039177
6.00808 6.10593 10.75778 0.002288 -0.002257 -0.005684
16.24309 9.78521 0.90367 0.018508 -0.010462 0.021799
2.42447 8.17351 2.63306 -0.000149 0.001751 0.000409
2.24792 8.30016 6.70855 0.013950 -0.031909 0.040300
2.91731 11.35491 13.79119 0.002150 -0.004608 -0.005831
5.81819 9.61170 11.73814 0.029643 0.026400 0.068439
0.61089 8.18259 14.66606 -0.034796 0.013463 0.062687
0.86152 12.59180 2.31413 0.031063 -0.025442 -0.074964
5.90178 14.88039 14.32785 -0.014215 -0.000154 -0.012053
2.72112 14.46151 11.96447 0.009585 0.031359 -0.034093
3.11240 11.88420 16.48557 -0.002728 -0.003655 -0.011155
10.76264 6.10297 3.71598 -0.030444 -0.027205 0.139721
11.32192 5.49383 10.84041 0.013796 -0.047856 0.116619
8.46624 3.90809 15.17212 -0.006766 -0.041286 0.046853
11.21074 11.11976 5.70709 -0.001650 0.006766 -0.006556
5.87590 8.38297 7.55039 -0.000049 -0.002898 -0.005578
6.82990 5.69803 15.57032 -0.007441 -0.005794 0.013302
6.43795 11.45961 9.30259 0.018122 0.027307 0.043843
9.40500 11.94585 15.74311 0.019726 0.003383 -0.030119
16.82332 1.09242 5.24067 -0.010382 0.003100 0.025204
15.22253 1.45146 2.68269 -0.000395 -0.005826 0.006802
14.58623 3.34766 8.07412 -0.003664 -0.010492 0.017973
12.35143 1.81875 6.61271 -0.041841 0.009977 0.093054
11.97170 16.72666 9.34932 0.028845 0.017707 0.044771
15.92307 5.83312 14.59678 -0.034123 0.027796 -0.095804
13.36983 0.90468 14.68035 0.014058 -0.043696 0.116505
13.59769 9.21224 13.12739 -0.002703 0.007332 0.004281
11.59286 11.36061 16.57188 0.014125 0.047575 0.115742
15.16098 15.18394 5.90408 0.003160 -0.006305 -0.023180
12.41198 13.89135 2.06255 0.014015 0.035123 -0.072985
16.70340 13.56322 13.21771 -0.019005 0.032796 0.063962
2.37737 1.04232 1.52157 -0.003804 -0.003143 -0.000494
1.05994 3.64911 16.17336 -0.022645 -0.022087 0.160337
3.53148 5.62526 4.43827 0.046026 -0.016236 0.125176
3.93612 2.61639 8.62809 -0.033062 -0.029308 -0.065803
5.23419 4.94388 9.69630 0.048570 0.005336 0.118787
16.57278 8.53534 2.07381 0.028586 0.030261 -0.084792
3.27696 9.21367 1.50954 -0.042436 0.002321 0.131612
3.21449 8.15538 8.16445 -0.024000 -0.045815 -0.092237
4.08716 11.91659 12.58251 -0.007539 -0.036076 0.147037
7.17471 9.32452 12.76868 0.003672 0.017182 -0.015002
17.04826 9.60787 15.43108 -0.002691 -0.000181 0.000064
2.49977 12.22466 1.88451 -0.008138 0.002009 -0.018919
4.34114 15.47818 14.81436 0.018049 -0.028439 -0.072154
3.59072 14.89645 10.50859 -0.032858 0.042060 0.106384
3.69813 13.36767 17.15256 -0.031176 -0.032898 -0.084921
11.47087 5.51460 5.20300 -0.026395 0.005156 -0.022954
11.79692 5.74699 12.51983 0.001303 -0.036392 -0.060023
8.90402 3.10313 16.71797 -0.030072 -0.024535 -0.151519
9.62277 10.85594 6.35774 0.030314 0.030801 -0.075712
5.29556 6.97401 8.37048 0.033129 0.026996 -0.108170
7.29748 7.30556 15.16187 -0.020770 -0.009073 0.054735
6.03426 12.81859 10.33118 0.013567 -0.002625 -0.025934
8.29196 12.70110 14.66506 0.062661 0.003955 0.089697
15.12641 0.65312 5.36343 0.005660 -0.000056 0.015255
16.31531 2.77770 2.38648 -0.009112 -0.000653 0.016179
15.12768 2.46776 9.47698 -0.038460 -0.015872 -0.136567
11.59742 3.12541 7.47218 -0.000620 -0.000132 -0.002393
12.11326 0.48362 10.83042 0.043048 -0.024093 -0.093350
14.35895 5.97564 13.84059 0.000353 -0.003407 -0.009395
13.21926 16.49043 15.43459 -0.000475 0.000994 0.004276
15.04000 9.01823 12.14339 -0.031842 0.036063 0.132929
10.81496 12.37864 0.53478 0.002523 0.000182 -0.015334
16.47876 14.55635 4.88325 -0.025336 -0.010035 0.044269
13.72381 14.84577 1.46951 -0.006284 0.003069 -0.010795
0.21766 14.69800 14.36172 -0.017812 -0.000835 -0.025621
6.49311 4.19515 7.23502 0.031674 -0.002669 -0.149198
7.38273 3.23973 6.04585 0.004198 -0.001344 0.005779
7.49643 5.00183 6.01496 0.005609 0.008471 0.005556
3.58209 3.12879 15.18223 -0.002215 -0.013410 -0.023470
2.49068 2.02658 14.29406 0.017795 0.001074 0.025095
3.53641 1.39965 15.59712 0.001034 0.042612 -0.089410
3.34737 7.04379 16.38212 0.012859 -0.045056 -0.107993
2.51641 6.44584 14.90585 0.031835 0.000089 0.041173
3.56647 5.36295 15.86568 -0.000900 0.018733 -0.024123
5.16511 8.90995 16.26703 -0.004368 0.021266 -0.033255
4.92283 10.65971 16.44902 -0.000458 -0.035216 -0.056203
3.63056 9.63654 15.76443 -0.000701 -0.000362 -0.009401
0.39207 16.21424 6.42720 0.002291 -0.001011 0.011175
2.07243 16.65688 6.78297 0.000959 -0.001600 -0.007055
1.70314 15.29312 5.69328 -0.022501 0.039718 0.116893
6.23541 7.42140 3.56982 0.003479 0.002608 0.014265
7.08600 6.73582 4.97157 0.004235 0.005151 -0.164579
7.99021 7.40643 3.59760 -0.002529 0.000862 0.011026
6.97301 9.68361 16.22745 0.009056 -0.006762 -0.011099
7.77839 10.50533 14.85345 -0.017611 -0.007490 0.167569
8.63961 10.19202 16.36136 -0.011698 0.005272 -0.020794
7.24124 14.79305 1.21428 -0.005837 -0.017075 0.011127
6.73233 16.49894 0.99388 0.015866 -0.019122 0.052725
8.46233 16.11554 1.32797 -0.001236 0.001376 0.018950
16.18824 15.91422 7.71959 -0.006659 0.016514 0.015974
15.68409 16.69177 9.21564 -0.010118 0.010116 -0.174606
14.52463 16.49602 7.87978 0.007941 0.002169 0.007512
12.24580 4.40863 2.50631 0.034856 0.011660 -0.048569
13.63926 5.53453 2.39507 -0.012423 -0.028739 -0.036164
12.65240 5.17719 0.94295 0.035856 -0.036542 0.114089
16.97516 15.72970 16.87876 0.003753 -0.005078 -0.001180
15.30633 15.09901 16.94128 -0.001763 -0.008053 -0.006545
15.75153 16.50918 0.65175 0.012172 -0.041676 -0.127058
14.27987 2.04155 12.63942 -0.002851 -0.000517 0.006768
13.45437 3.09338 13.82111 -0.008341 -0.042804 -0.132811
12.50356 1.91483 12.88959 0.001187 -0.004654 -0.004369
0.94186 7.53860 4.66932 -0.005822 -0.014695 -0.019798
1.39553 6.08137 3.75167 -0.020594 0.008046 0.036556
16.94782 6.82537 3.50388 0.036763 -0.017258 0.075121
14.57934 9.90581 4.15191 0.037456 -0.023981 0.069212
15.36759 8.36344 4.55727 0.006721 0.016671 0.016916
14.61972 9.33584 5.84233 0.052350 0.010027 -0.113461
11.35937 14.37584 10.30459 0.001191 -0.019756 0.032243
10.39532 12.91456 10.14600 0.033505 0.021868 0.056004
10.44603 13.75705 11.69726 0.048454 -0.024881 -0.083778
15.70109 13.91771 2.27666 -0.010479 -0.013767 0.030066
16.04877 12.31051 2.94883 -0.001628 0.001447 -0.009025
14.59951 12.55118 1.96074 0.031080 0.029955 0.077902
13.41811 14.41641 12.77833 -0.010908 0.015482 -0.031586
13.03175 16.12766 13.03360 -0.006114 -0.035431 -0.059789
11.80048 15.02949 12.41085 -0.009547 -0.004016 -0.002580
3.47327 11.64964 6.33435 0.017348 0.011372 0.019496
5.24548 11.59707 6.14786 -0.032371 0.022785 0.048066
4.50574 11.45667 7.77175 -0.005798 0.049731 -0.131814
9.17870 8.06444 9.46837 -0.015710 -0.000570 -0.022969
8.09695 9.19705 8.62569 0.000315 -0.021511 0.028669
7.49762 8.22694 9.99870 0.046547 -0.003701 -0.106201
13.35728 16.44616 4.06090 -0.010309 0.046126 -0.123192
14.23740 17.02644 2.62948 -0.028491 -0.000577 0.026715
12.98444 0.90663 3.39959 0.001031 -0.010325 -0.018850
13.68576 3.95099 6.23142 0.014959 -0.024173 -0.167762
13.68693 4.75779 4.65589 -0.000442 -0.023150 0.028551
12.90140 3.16891 4.82636 0.010510 0.002234 0.015431
15.82218 6.68521 7.05737 -0.012565 -0.082023 -0.117449
11.01291 6.33106 8.19354 0.008429 0.022660 -0.038080
0.67575 9.22778 8.99866 -0.006256 -0.017473 0.005397
16.12388 11.86398 11.16220 0.010929 -0.065729 0.210446
10.12409 9.17273 13.47667 -0.001216 0.045635 0.016612
9.13530 6.43790 16.49645 -0.054861 0.083292 0.138436
15.03462 6.92202 0.64114 -0.014947 0.010585 0.007295
10.67386 7.71294 15.51462 0.009140 -0.001515 0.004165
12.04787 7.08747 14.54602 -0.036166 -0.013792 0.119495
10.89371 5.94962 15.28008 0.013965 -0.002903 0.027551
-----------------------------------------------------------------------------------
total drift: 0.021309 -0.036507 0.082919
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2278.4222667249 eV
energy without entropy= -2278.4583052203 energy(sigma->0) = -2278.43427956
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 2 -------------------------------------------
--------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.4342740E-01 (-0.1078320E+01)
number of electron 1204.0000294 magnetization
augmentation part 54.0062057 magnetization
free energy = -0.227837884406E+04 energy without entropy= -0.227841284050E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.2086532E-01 (-0.3783423E-01)
number of electron 1204.0000294 magnetization
augmentation part 54.0046725 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9451
0.9451
free energy = -0.227839970938E+04 energy without entropy= -0.227842878690E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.1140746E-01 (-0.2188539E-02)
number of electron 1204.0000294 magnetization
augmentation part 54.0007309 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3134
1.1278 1.4990
free energy = -0.227838830191E+04 energy without entropy= -0.227841256043E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.7796389E-02 (-0.1716939E-02)
number of electron 1204.0000294 magnetization
augmentation part 54.0001219 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2275
1.7744 0.9540 0.9540
free energy = -0.227838050553E+04 energy without entropy= -0.227840393501E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.1125272E-02 (-0.9503240E-03)
number of electron 1204.0000294 magnetization
augmentation part 53.9996780 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2088
2.0309 1.0261 1.0261 0.7519
free energy = -0.227837938025E+04 energy without entropy= -0.227840278103E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.7080201E-03 (-0.1466067E-03)
number of electron 1204.0000294 magnetization
augmentation part 53.9993187 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2725
2.2948 1.1822 1.1822 0.8516 0.8516
free energy = -0.227837867223E+04 energy without entropy= -0.227840207303E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.5993359E-03 (-0.2418739E-04)
number of electron 1204.0000294 magnetization
augmentation part 53.9996305 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3425
2.4915 1.6633 1.0142 1.0142 1.0708 0.8012
free energy = -0.227837807290E+04 energy without entropy= -0.227840147241E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2894449E-03 (-0.4060073E-04)
number of electron 1204.0000294 magnetization
augmentation part 53.9995382 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4536
3.0709 2.1510 0.9730 0.9730 1.2115 1.0271 0.7685
free energy = -0.227837778345E+04 energy without entropy= -0.227840118993E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.9735573E-04 (-0.2896041E-04)
number of electron 1204.0000294 magnetization
augmentation part 53.9995315 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5038
3.5113 2.2332 1.2645 1.2645 1.0347 1.0347 0.8436 0.8436
free energy = -0.227837768610E+04 energy without entropy= -0.227840109318E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2626672E-04 (-0.3334163E-04)
number of electron 1204.0000294 magnetization
augmentation part 53.9996049 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3744
3.5756 2.2880 1.2772 1.2772 1.0303 1.0303 0.8388 0.8388 0.2135
free energy = -0.227837771236E+04 energy without entropy= -0.227840111809E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) : 0.3008536E-05 (-0.7055429E-06)
number of electron 1204.0000294 magnetization
augmentation part 53.9996049 magnetization
free energy = -0.227837770936E+04 energy without entropy= -0.227840111517E+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 -89.5371 2 -89.9842 3 -90.3288 4 -88.7026 5 -89.6494
6 -88.9415 7 -90.0539 8 -89.3021 9 -89.3053 10 -88.8585
11 -89.1268 12 -88.9164 13 -89.4515 14 -88.7744 15 -88.6398
16 -89.9510 17 -89.9306 18 -90.1892 19 -91.0372 20 -89.6465
21 -88.7007 22 -89.5541 23 -89.0647 24 -88.2002 25 -90.1660
26 -89.1213 27 -89.3168 28 -90.0919 29 -89.1321 30 -89.1878
31 -87.6627 32 -89.2162 33 -89.3791 34 -89.2176 35 -90.0594
36 -88.8820 37 -88.5786 38 -89.3336 39 -88.1118 40 -90.6960
41 -91.4353 42 -91.0157 43 -90.1519 44 -89.1431 45 -89.9327
46 -89.2515 47 -90.1819 48 -88.6153 49 -90.5361 50 -89.2055
51 -88.9431 52 -89.3717 53 -88.5690 54 -89.3798 55 -89.5047
56 -89.3182 57 -89.2980 58 -89.0162 59 -89.0820 60 -89.4548
61 -89.5220 62 -89.5541 63 -89.7525 64 -89.8836 65 -88.1226
66 -90.4864 67 -90.2840 68 -89.3681 69 -89.9059 70 -54.0737
71 -54.2696 72 -52.8430 73 -53.4139 74 -52.8659 75 -53.3701
76 -53.1235 77 -53.0796 78 -54.7375 79 -52.7631 80 -52.9889
81 -53.4110 82 -53.2946 83 -52.9432 84 -52.8762 85 -53.1443
86 -53.2075 87 -52.2238 88 -52.4637 89 -53.6929 90 -53.0927
91 -52.8356 92 -53.3984 93 -52.0225 94 -53.4408 95 -54.2621
96 -52.8950 97 -53.4516 98 -53.1370 99 -53.3678 100 -53.3088
101 -54.4041 102 -53.1703 103 -53.1480 104 -53.1877 105 -53.4431
106 -53.3986 107 -52.5802 108 -52.9019 109 -52.7538 110 -52.5908
111 -53.1553 112 -52.4497 113 -51.6881 114 -54.6112 115 -52.8680
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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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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 -5251.80880 -8342.03283 -4852.16478 649.26588 -1720.09094 945.74000
Hartree 12995.05509 10475.40895 12515.30259 414.77618 -1718.50675 454.52887
E(xc) -4964.68255 -4966.36696 -4963.37503 1.45114 0.60652 1.37889
Local -22695.88968-17129.33415-22517.70356 -1030.28821 3490.59732 -1325.29516
n-local -584.91591 -587.80385 -541.85362 -12.19772 -4.20784 6.88348
augment 255.14845 257.09126 245.07379 0.63402 -2.23400 -5.10285
Kinetic 19037.11098 19119.53501 18871.95082 -20.26310 -36.55582 -104.57477
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -205.3748971 -168.8950361 -238.1622513 3.3781836 9.6084945 -26.4415314
in kB -64.9081911 -53.3788279 -75.2705474 1.0676660 3.0367392 -8.3567758
external PRESSURE = -64.5191888 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 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
0.000000000 0.000000000 17.235750000 0.000000000 0.000000000 0.058018943
length of vectors
17.150000000 17.150000000 17.235750000 0.058309038 0.058309038 0.058018943
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.169E+02 0.178E+02 0.233E+02 0.103E-11 0.718E-12 -.118E-11 0.169E+02 -.178E+02 -.232E+02 -.150E-01 -.233E-01 -.485E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68282 1.48007 17.15377 -0.020393 0.047200 0.047513
4.51275 1.47415 6.62144 0.001116 -0.035522 0.109240
16.87652 4.72688 0.69202 0.014915 -0.044478 -0.149053
5.33896 4.12252 5.07508 -0.128746 -0.037355 0.218726
1.69922 1.81307 9.05211 0.096151 0.052558 -0.023292
4.82004 1.79616 13.52450 0.073539 -0.000459 0.062588
1.63961 4.67129 10.66246 -0.048121 -0.103127 0.037931
4.62778 4.61840 12.05416 -0.006685 -0.106490 -0.081197
0.30264 7.88977 17.08650 0.027549 -0.043962 0.022838
4.34557 7.13495 6.17896 -0.013219 -0.068295 0.059495
1.16241 10.23281 2.24506 0.032948 -0.041573 -0.031736
4.21045 9.48802 3.77668 -0.031736 -0.034311 0.034634
1.47791 6.44107 7.98019 -0.029192 0.168581 -0.063288
4.95209 6.83547 14.49900 0.030910 -0.074506 0.011956
5.07891 9.97686 13.93237 -0.006779 -0.021814 -0.108020
1.38404 13.25060 0.05338 -0.024580 0.007649 0.008766
4.49182 13.77773 7.08728 0.021829 -0.092302 0.039417
1.68679 15.88031 2.20487 0.032963 0.097159 0.072261
4.13371 15.98077 4.67496 0.025607 0.026082 0.050323
1.47450 14.59759 8.02156 0.050240 -0.122286 -0.165734
4.43748 13.02052 14.86552 -0.222007 0.070471 -0.162877
1.60735 16.18232 10.77653 0.086285 0.077829 -0.035833
4.64954 15.86078 12.43767 -0.033333 0.094013 -0.009813
6.89896 2.10130 15.77190 0.240219 0.129566 0.193812
9.98102 1.59594 6.57072 0.000348 0.013715 0.030057
7.06027 5.23580 2.95365 0.047547 -0.107896 0.224624
9.74739 4.05569 4.29858 0.027642 0.067646 0.029461
7.27091 1.45136 8.47490 -0.016002 0.135910 0.000162
9.87833 2.03894 14.69609 -0.043214 0.152612 -0.014509
7.52208 4.33794 10.04135 0.097066 -0.043463 0.180134
9.80626 4.36729 12.49387 -0.230697 0.470488 0.411622
7.22524 7.00238 0.33247 0.153633 -0.087644 -0.092791
9.98837 7.34848 5.68911 -0.003700 -0.076056 0.010955
6.98930 9.89193 2.02467 0.007963 -0.318711 0.232788
9.74327 10.16915 3.90475 0.023619 -0.053554 0.062987
7.65456 6.85654 7.93872 -0.074576 -0.065989 0.107085
7.64174 11.17360 11.37844 -0.082521 -0.035361 -0.073737
10.27201 11.37302 12.93267 -0.067455 -0.155230 -0.158017
7.19454 12.19334 16.68736 -0.138715 -0.064317 -0.099816
10.24588 13.24653 6.62141 -0.010563 -0.005841 0.027376
7.12116 15.96817 3.34298 -0.328376 0.005927 0.200667
9.99233 15.98194 4.71917 -0.064305 0.035732 0.137641
7.47301 13.64263 8.66271 -0.041788 -0.019930 -0.015766
10.22927 13.78290 14.84954 0.158049 0.195747 -0.108271
7.36144 16.13791 10.65889 -0.060179 0.081303 -0.049422
9.58451 16.50322 13.08496 -0.006519 0.151758 -0.081718
12.33791 1.15190 16.80426 0.007048 0.094025 -0.114821
15.96969 1.31256 7.56591 0.033832 0.015890 0.089530
14.07113 3.25201 1.49478 -0.018820 0.108748 0.037089
15.38602 2.98941 4.67585 -0.008278 0.074951 0.054508
12.91530 1.80046 9.01082 -0.007898 0.030280 0.026809
15.46081 0.14909 15.65435 -0.075687 0.065456 0.062869
13.02860 3.86179 11.49085 -0.099970 0.243007 0.132331
15.90142 5.01596 12.33107 -0.023645 0.025394 -0.026776
13.27103 8.02340 17.04926 -0.273393 -0.120749 -0.096016
17.00104 5.51911 5.60822 -0.093832 0.035941 0.003018
12.13541 10.55491 1.54481 0.010621 -0.047058 -0.015085
16.80089 10.30437 5.18465 -0.131468 -0.038516 0.111742
15.29340 8.17207 14.46748 0.010149 -0.053073 -0.012259
12.36387 12.13901 11.14976 -0.134428 -0.014234 0.147645
14.93255 11.27257 13.00435 -0.023986 -0.122899 -0.165760
12.62846 13.57442 16.91277 0.112550 -0.077234 0.099943
16.03717 13.07357 6.83183 0.020435 -0.042780 0.018143
11.95330 16.26332 2.02877 0.010207 -0.021133 0.016504
14.36282 13.41526 4.32891 -0.033212 0.011429 0.055972
13.17807 13.25343 8.53618 0.034941 0.051681 -0.058341
15.66561 13.27937 15.35102 -0.003024 -0.001286 -0.030595
13.63891 15.76855 10.73845 0.016614 0.068728 -0.044577
16.18584 15.95372 12.80282 0.050657 -0.009015 0.020236
1.36885 0.57233 1.56498 0.094629 -0.098358 -0.167013
0.90974 3.42019 0.01007 -0.085455 -0.063077 0.308421
4.03403 5.43210 5.40094 0.199433 -0.030993 0.184194
3.22803 2.14882 7.91278 -0.061762 -0.124561 -0.047161
5.81858 5.02115 10.63524 0.110304 0.033457 0.190437
17.04838 9.11659 1.26210 0.073101 0.096154 -0.093802
2.78690 9.21219 2.50376 -0.128253 -0.010644 0.248767
2.83234 7.57140 7.30618 -0.067648 -0.180139 -0.095721
17.14460 8.38926 9.23184 -0.093992 0.196424 -0.200862
3.99215 11.55955 13.62213 -0.033412 -0.098500 0.323546
6.44667 10.12035 12.50430 0.099800 0.066790 0.131893
16.95633 8.50533 15.35495 -0.094282 0.083338 0.066809
1.45267 12.03274 1.56628 0.060758 -0.073121 -0.090309
4.82409 14.80964 14.07135 0.081973 -0.102933 -0.063532
3.14877 15.33001 11.42479 -0.095710 0.137348 0.143721
3.05262 12.98375 16.33450 -0.088214 -0.081398 -0.110613
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13.35678 16.44838 4.05496 0.012058 -0.099765 0.116530
14.23603 17.02641 2.63077 0.011055 -0.008957 -0.000151
12.98448 0.90613 3.39868 0.008877 -0.049865 -0.018129
13.68648 3.94982 6.22332 -0.018125 0.042985 0.254046
13.68691 4.75667 4.65726 -0.003654 0.006528 0.020713
12.90190 3.16902 4.82710 0.020146 0.016854 0.030898
15.82158 6.68125 7.05171 0.085600 0.238807 0.343336
11.01331 6.33215 8.19170 0.003095 0.014859 -0.015472
0.67545 9.22694 8.99892 -0.012220 -0.030769 0.025708
16.12441 11.86081 11.17236 -0.120796 0.208779 -0.599630
10.12403 9.17494 13.47747 -0.002598 -0.131755 -0.067380
9.13266 6.44192 16.50313 0.180801 -0.334927 -0.546310
15.03390 6.92253 0.64149 0.001552 -0.004903 -0.004289
10.67431 7.71287 15.51482 0.038382 -0.031342 -0.018265
12.04613 7.08680 14.55178 0.098155 0.025634 -0.091306
10.89438 5.94948 15.28140 0.038424 0.073195 -0.004081
-----------------------------------------------------------------------------------
total drift: 0.025790 -0.036767 0.089046
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2278.3777093553 eV
energy without entropy= -2278.4011151740 energy(sigma->0) = -2278.38551129
d Force =-0.3991398E-01[-0.195E+00, 0.115E+00] d Energy =-0.4455737E-01 0.464E-02
d Force =-0.5037751E+02[-0.509E+02,-0.498E+02] d Ewald =-0.5037567E+02-0.184E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 0.044557 1 .order 0.039914 -0.115010 0.194838
(g-gl).g = 0.115E+00 g.g = 0.115E+00 gl.gl = 0.000E+00
g(Force) = 0.115E+00 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.35071 (harmonic = 0.37118) maximal distance =0.00356055
next E = -2278.442234 (d E = -0.01997)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 3 -------------------------------------------
--------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.5777951E-01 (-0.4551291E+00)
number of electron 1204.0000325 magnetization
augmentation part 53.9537377 magnetization
free energy = -0.227843549188E+04 energy without entropy= -0.227845886645E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.9382010E-02 (-0.1609042E-01)
number of electron 1204.0000325 magnetization
augmentation part 53.9571834 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9521
0.9521
free energy = -0.227844487389E+04 energy without entropy= -0.227846827740E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.2998382E-02 (-0.8057673E-03)
number of electron 1204.0000325 magnetization
augmentation part 53.9580985 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3156
1.1089 1.5222
free energy = -0.227844187550E+04 energy without entropy= -0.227846527784E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.9088753E-03 (-0.4016964E-03)
number of electron 1204.0000325 magnetization
augmentation part 53.9557996 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3017
1.9341 0.9855 0.9855
free energy = -0.227844096663E+04 energy without entropy= -0.227846436619E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.7856439E-04 (-0.9911275E-04)
number of electron 1204.0000325 magnetization
augmentation part 53.9577246 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3154
2.2948 1.0825 1.0825 0.8018
free energy = -0.227844088806E+04 energy without entropy= -0.227846429289E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.3397273E-04 (-0.3084253E-04)
number of electron 1204.0000325 magnetization
augmentation part 53.9575995 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2891
2.3390 1.1324 1.1324 0.9209 0.9209
free energy = -0.227844085409E+04 energy without entropy= -0.227846426033E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.2629441E-04 (-0.3540436E-05)
number of electron 1204.0000325 magnetization
augmentation part 53.9575044 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3813
2.5538 1.6395 1.0164 1.0164 1.2547 0.8072
free energy = -0.227844082780E+04 energy without entropy= -0.227846423530E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) : 0.2165466E-04 (-0.3500352E-05)
number of electron 1204.0000325 magnetization
augmentation part 53.9575585 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3570
2.6396 1.8770 1.2693 0.9431 0.9431 0.9886 0.8385
free energy = -0.227844080614E+04 energy without entropy= -0.227846421533E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.3868074E-05 (-0.2419050E-05)
number of electron 1204.0000325 magnetization
augmentation part 53.9575585 magnetization
free energy = -0.227844080227E+04 energy without entropy= -0.227846421217E+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 -89.5428 2 -90.0154 3 -90.3371 4 -88.7171 5 -89.6814
6 -88.9444 7 -90.0605 8 -89.3067 9 -89.3018 10 -88.8807
11 -89.1085 12 -88.9168 13 -89.4557 14 -88.7763 15 -88.6349
16 -89.9265 17 -89.9508 18 -90.1888 19 -91.0532 20 -89.6481
21 -88.6999 22 -89.5432 23 -89.0642 24 -88.2264 25 -90.1689
26 -89.1056 27 -89.3344 28 -90.1089 29 -89.1499 30 -89.2051
31 -87.7009 32 -89.2007 33 -89.3818 34 -89.2165 35 -90.0577
36 -88.8890 37 -88.5905 38 -89.3336 39 -88.0576 40 -90.6969
41 -91.4312 42 -91.0072 43 -90.1587 44 -89.0793 45 -89.9259
46 -89.2485 47 -90.1720 48 -88.6064 49 -90.5345 50 -89.1960
51 -88.9366 52 -89.3683 53 -88.5894 54 -89.4013 55 -89.5070
56 -89.3213 57 -89.2918 58 -89.0198 59 -89.0813 60 -89.4498
61 -89.5190 62 -89.5381 63 -89.7614 64 -89.8478 65 -88.1153
66 -90.4685 67 -90.2643 68 -89.3549 69 -89.8848 70 -54.0804
71 -54.2884 72 -52.8736 73 -53.4513 74 -52.8900 75 -53.3647
76 -53.1255 77 -53.1072 78 -54.7685 79 -52.7702 80 -52.9994
81 -53.4073 82 -53.2791 83 -52.9441 84 -52.8866 85 -53.1362
86 -53.2340 87 -52.2709 88 -52.5084 89 -53.7004 90 -53.1168
91 -52.8427 92 -53.4133 93 -51.9601 94 -53.4279 95 -54.2482
96 -52.9015 97 -53.4586 98 -53.1427 99 -53.3900 100 -53.3124
101 -54.4184 102 -53.1810 103 -53.1376 104 -53.1847 105 -53.4237
106 -53.3888 107 -52.5959 108 -52.9100 109 -52.7600 110 -52.5740
111 -53.1613 112 -52.4523 113 -51.6589 114 -54.5885 115 -52.8693
116 -53.7742 117 -53.2124 118 -52.6771 119 -53.3866 120 -52.9040
121 -52.8239 122 -53.1979 123 -52.6941 124 -53.1466 125 -52.6619
126 -53.6452 127 -53.4188 128 -54.0795 129 -75.3203 130 -75.0667
131 -75.3248 132 -75.4458 133 -75.0855 134 -75.3912 135 -74.9309
136 -75.2522 137 -75.7248 138 -76.5335 139 -75.1957 140 -74.9637
141 -75.5857 142 -75.5750 143 -74.6560 144 -75.6858 145 -75.9799
146 -75.6791 147 -75.9820 148 -77.2986 149 -76.0907 150 -75.5591
151 -75.5432 152 -75.3549 153 -75.1514 154 -75.2350 155 -75.5764
156 -75.5527 157 -75.3008 158 -75.6462 159 -75.5841 160 -75.4467
161 -74.3911 162 -75.1756 163 -71.5098 164 -74.4245 165 -75.0082
166 -75.0183 167 -75.3543 168 -74.8740 169 -75.4206 170 -75.0419
171 -75.2648 172 -74.9025 173 -75.2843 174 -74.9732 175 -75.1684
176 -75.1550 177 -74.7004 178 -73.5644 179 -76.0819 180 -76.0196
181 -76.1226 182 -77.2862 183 -75.6556 184 -75.5474 185 -75.2224
186 -75.4240 187 -75.1107 188 -75.3992 189 -74.2197 190 -75.8655
191 -76.5215 192 -75.7415 193 -74.9130 194 -75.5130 195 -75.0427
196 -75.4148 197 -75.5035 198 -75.4346 199 -75.5151 200 -75.3832
201 -75.2944 202 -75.1422 203 -75.5106 204 -75.4313 205 -75.4526
206 -75.3762 207 -75.1815 208 -75.6495 209 -75.6052 210 -75.4099
211 -75.4415 212 -75.5326 213 -75.3977 214 -75.3473 215 -75.5571
216 -75.2116 217 -36.8004 218 -35.8531 219 -35.1819 220 -36.9911
221 -35.7931 222 -37.0784 223 -35.1821 224 -35.0729 225 -35.4784
226 -34.9411 227 -34.0667 228 -35.3095 229 -37.6483 230 -35.2550
231 -35.4513 232 -35.4470 233 -36.6705 234 -36.6587 235 -35.6330
236 -36.0418 237 -35.4393 238 -37.6779 239 -38.0068 240 -36.9359
241 -37.1802 242 -36.7261 243 -37.1069 244 -37.0424 245 -37.0424
246 -36.6046 247 -36.8142 248 -37.2412 249 -37.1124 250 -36.5922
251 -36.9140 252 -36.9414 253 -37.1017 254 -36.1956 255 -36.1511
256 -36.8897 257 -37.0111 258 -36.4693 259 -37.1452 260 -36.1338
261 -37.3616 262 -38.0972 263 -36.8796 264 -37.2567 265 -36.9970
266 -37.1173 267 -37.1789 268 -37.0328 269 -36.8720 270 -37.2323
271 -37.3262 272 -36.9721 273 -37.7525 274 -37.9611 275 -36.9851
276 -37.1876 277 -36.8336 278 -37.2501 279 -36.9767 280 -37.0636
281 -36.5272 282 -36.6246 283 -37.2597 284 -37.1078 285 -36.7604
286 -36.8329 287 -36.8539 288 -37.1245 289 -36.1719 290 -36.6244
291 -36.9041 292 -37.0081 293 -36.3718 294 -37.0746 295 -36.1652
296 -37.4235 297 -38.2473 298 -36.9221 299 -37.1301 300 -36.9380
301 -37.1282 302 -37.2938 303 -37.0322 304 -37.0344 305 -37.1939
306 -37.4384 307 -37.1855 308 -36.5832 309 -36.5558 310 -36.6657
311 -36.7902 312 -36.7344 313 -36.8153 314 -36.6213 315 -36.6320
316 -36.6780 317 -36.3451 318 -36.2141 319 -36.5290 320 -37.0650
321 -36.9677 322 -37.1512 323 -36.3572 324 -36.4672 325 -36.4276
326 -35.5890 327 -35.5787 328 -35.5610 329 -37.7302 330 -38.1012
331 -38.0659 332 -36.8711 333 -36.7346 334 -36.8460 335 -37.5883
336 -37.4564 337 -37.2051 338 -37.1478 339 -37.1412 340 -37.3150
341 -36.5003 342 -36.5922 343 -36.4623 344 -37.1748 345 -37.2278
346 -37.2621 347 -36.6737 348 -36.6907 349 -36.6501 350 -36.7055
351 -36.6162 352 -36.5667 353 -37.0249 354 -36.9659 355 -36.9423
356 -36.5552 357 -36.6545 358 -36.5051 359 -36.8563 360 -36.8769
361 -37.0177 362 -36.4447 363 -36.5368 364 -36.5212 365 -37.4230
366 -37.6252 367 -37.5505 368 -37.1572 369 -37.2198 370 -37.3340
371 -39.2408 372 -36.7144 373 -37.0149 374 -39.7908 375 -39.5883
376 -38.9981 377 -39.7613 378 -36.3375 379 -36.4976 380 -36.1965
E-fermi : 0.8287 XC(G=0): -7.1832 alpha+bet : -6.6242
Fermi energy: 0.8287453836
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6559 2.00000
2 -21.2158 2.00000
3 -20.6487 2.00000
4 -20.5279 2.00000
5 -20.5113 2.00000
6 -20.3938 2.00000
7 -20.3421 2.00000
8 -20.2777 2.00000
9 -20.2367 2.00000
10 -20.2133 2.00000
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12 -20.1660 2.00000
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14 -20.1053 2.00000
15 -20.0947 2.00000
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100 -12.5724 2.00000
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103 -12.4786 2.00000
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106 -12.3829 2.00000
107 -12.3493 2.00000
108 -12.3183 2.00000
109 -12.2948 2.00000
110 -12.2814 2.00000
111 -12.2385 2.00000
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113 -12.2067 2.00000
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154 -9.8939 2.00000
155 -9.8444 2.00000
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167 -9.1970 2.00000
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310 -4.9719 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1004.60753 1004.60753 1004.60753
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Hartree 12986.48632 10467.72082 12505.53349 415.06301 -1717.92870 454.88199
E(xc) -4963.51909 -4965.18652 -4962.00373 1.45423 0.59995 1.38101
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Kinetic 19029.59370 19112.48001 18865.65341 -20.12701 -37.17232 -104.73419
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -205.6601809 -170.2594671 -251.5597845 3.4228212 9.8901275 -26.7892735
in kB -64.9983543 -53.8100527 -79.5048022 1.0817736 3.1257485 -8.4666788
external PRESSURE = -66.1044031 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5069.42
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-.290E+02 0.486E+02 0.640E+02 0.316E+02 -.528E+02 -.709E+02 -.260E+01 0.412E+01 0.677E+01 0.623E-03 -.378E-03 -.194E-03
-.576E+02 0.475E+02 0.105E+02 0.638E+02 -.519E+02 -.130E+02 -.624E+01 0.437E+01 0.258E+01 -.688E-03 0.409E-05 -.197E-03
0.371E+02 -.317E+02 0.120E+02 -.410E+02 0.358E+02 -.116E+02 0.387E+01 -.413E+01 -.389E+00 0.415E-03 -.129E-02 -.394E-03
-.205E+02 -.293E+01 0.600E+02 0.236E+02 0.382E+01 -.644E+02 -.306E+01 -.895E+00 0.448E+01 -.399E-03 -.813E-03 -.782E-04
0.188E+02 0.429E+02 0.101E+02 -.216E+02 -.478E+02 -.112E+02 0.282E+01 0.495E+01 0.104E+01 0.804E-04 -.158E-03 -.388E-03
-----------------------------------------------------------------------------------------------
-.182E+02 0.148E+02 0.278E+02 0.189E-11 0.597E-12 -.563E-12 0.182E+02 -.148E+02 -.277E+02 0.633E-02 0.177E-02 0.115E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68267 1.48130 17.15404 -0.004751 -0.005784 0.008462
4.51221 1.47398 6.62287 0.015203 -0.002110 0.015513
16.87616 4.72625 0.68941 0.010576 -0.003323 0.002324
5.33669 4.12227 5.07724 0.004379 -0.007276 0.032163
1.70059 1.81360 9.05182 0.004715 0.013392 -0.001584
4.82032 1.79552 13.52388 0.031091 0.028330 0.037109
1.63908 4.66970 10.66472 -0.005772 -0.001771 -0.026766
4.62737 4.61680 12.05274 0.019667 -0.001940 -0.003023
0.30362 7.88864 17.08713 -0.012628 0.004232 -0.007557
4.34539 7.13332 6.18022 0.001597 0.005771 0.001896
1.16398 10.23196 2.24272 -0.025572 -0.001083 0.039136
4.20919 9.48872 3.77672 0.004692 -0.033855 0.020856
1.47839 6.44445 7.97871 -0.019262 -0.013935 0.012880
4.95307 6.83546 14.49963 -0.000100 -0.047627 -0.013280
5.07840 9.97644 13.92968 0.000933 -0.017315 0.006003
1.38409 13.25083 0.05241 -0.018526 0.001253 0.028562
4.49211 13.77586 7.08885 0.000128 0.005509 -0.015831
1.68680 15.88252 2.20581 0.008350 -0.006429 0.006385
4.13424 15.98121 4.67462 -0.014142 0.004873 0.035579
1.47549 14.59462 8.01932 -0.004730 0.020658 -0.009870
4.43466 13.02136 14.86371 -0.053643 0.016717 -0.038327
1.60965 16.18339 10.77766 -0.019031 0.011360 -0.038005
4.64852 15.86172 12.43747 0.009362 0.028402 -0.008988
6.90222 2.10316 15.77577 0.033573 0.021321 -0.020670
9.98252 1.59599 6.57205 -0.031723 0.012233 -0.007324
7.06115 5.23405 2.95606 -0.000559 -0.004764 0.024447
9.74819 4.05764 4.29813 -0.006388 -0.016469 0.020267
7.27083 1.45330 8.47472 -0.002373 0.027079 0.014563
9.87729 2.04027 14.69649 0.006269 0.081215 -0.054978
7.52189 4.33751 10.04378 0.080360 -0.008525 0.060486
9.80500 4.37285 12.49859 -0.130262 0.196899 0.185553
7.22640 7.00162 0.33047 0.038887 -0.039658 -0.005987
9.98840 7.34703 5.68773 -0.001535 -0.004297 0.042395
6.98979 9.88921 2.02619 -0.005263 -0.096832 0.073790
9.74364 10.16971 3.90690 0.010456 -0.037960 -0.010661
7.65245 6.85605 7.93953 0.019725 -0.026070 0.033600
7.64045 11.17325 11.37766 -0.008315 -0.011388 -0.022033
10.27086 11.37129 12.93159 0.003101 -0.050252 -0.059848
7.19116 12.18971 16.68981 -0.066009 -0.000082 -0.068060
10.24618 13.24524 6.62097 -0.009036 0.024163 0.021932
7.11854 15.96813 3.34596 -0.066625 -0.003698 0.031528
9.99093 15.98216 4.72099 0.019377 0.015171 0.018830
7.47254 13.64156 8.66224 -0.005153 0.019339 0.005041
10.23109 13.78568 14.84913 0.075550 0.070765 -0.058399
7.36023 16.13845 10.65837 0.006149 0.030023 -0.010765
9.58554 16.50468 13.08457 -0.027230 0.066671 -0.024672
12.33854 1.15298 16.80310 -0.020776 0.026512 -0.031350
15.96980 1.31250 7.56712 0.007582 0.010999 0.008901
14.07167 3.25385 1.49463 -0.021221 0.001448 0.013893
15.38620 2.99000 4.67665 -0.007522 0.014706 0.002967
12.91546 1.79971 9.01001 -0.009610 0.040821 0.038191
15.45853 0.15057 15.65603 0.017327 -0.002983 -0.015855
13.02721 3.86622 11.49244 -0.039085 0.018931 0.022801
15.90076 5.01640 12.33079 -0.007115 -0.005082 -0.010122
13.26833 8.02222 17.04997 -0.046261 -0.040174 -0.059645
16.99936 5.51872 5.60744 0.001656 0.019884 0.019712
12.13627 10.55506 1.54500 -0.007206 -0.034663 -0.008018
16.79862 10.30274 5.18757 0.000294 0.018138 -0.020362
15.29460 8.17105 14.46613 -0.025773 -0.006684 0.023750
12.36185 12.13940 11.15225 0.002950 -0.013260 -0.009037
14.93133 11.26947 13.00289 0.019554 0.012262 -0.026772
12.63031 13.57313 16.91380 0.019097 -0.000236 0.024143
16.03749 13.07311 6.83276 0.001888 -0.005765 -0.012706
11.95367 16.26191 2.02839 -0.000750 0.032989 0.010679
14.36126 13.41567 4.33036 0.021931 -0.004416 -0.008969
13.17817 13.25424 8.53429 0.013509 0.004314 0.018445
15.66606 13.28009 15.35119 -0.006649 -0.015385 -0.020800
13.63906 15.77060 10.73684 0.001575 -0.009581 0.015308
16.18686 15.95266 12.80272 -0.004611 0.025284 0.007871
1.36986 0.57124 1.56352 0.012582 -0.013361 -0.026261
0.90888 3.41910 0.01328 -0.011220 0.000358 0.039029
4.03630 5.43149 5.40316 0.021496 0.002665 0.015457
3.22734 2.14754 7.91238 -0.007267 -0.017979 -0.008835
5.82029 5.02168 10.63644 -0.004274 0.000395 0.036438
17.04906 9.11792 1.26133 0.012725 0.007587 -0.015299
2.78496 9.21211 2.50582 -0.001536 -0.000662 0.042250
2.83123 7.56995 7.30552 -0.001064 -0.031772 -0.020384
17.14346 8.39155 9.23041 -0.008921 0.019549 -0.039204
3.99168 11.55814 13.62456 0.001754 -0.002657 0.064158
6.44783 10.12108 12.50613 0.013459 0.011723 0.012366
16.95536 8.50662 15.35391 -0.011140 0.004414 0.046057
1.45361 12.03161 1.56511 0.003502 -0.000822 -0.009461
4.82529 14.80790 14.07126 0.006408 -0.007377 -0.011850
3.14781 15.33144 11.42647 -0.011591 0.015450 0.016760
3.05199 12.98298 16.33232 -0.008500 -0.014017 0.004878
10.49384 5.76156 4.74018 -0.016758 0.004111 0.033590
11.52536 4.96047 11.78991 0.049190 -0.064001 -0.015733
8.56671 2.92347 15.67961 -0.013199 -0.060610 -0.032548
10.16045 11.45821 5.59794 0.016282 0.019750 0.005286
5.82342 7.27769 7.43884 0.009471 0.009269 -0.023090
6.51117 6.75214 15.71467 -0.017074 -0.004794 0.016443
6.90019 12.26181 9.91568 0.014802 0.011919 0.006889
8.82425 12.88194 15.62915 0.029956 -0.018614 -0.035995
15.85333 1.43950 5.64554 -0.000183 0.001301 0.024775
15.29809 2.54595 2.75094 -0.011536 0.000822 0.025924
14.67786 2.32187 8.47066 -0.008166 -0.000840 -0.030031
11.66109 2.01730 7.46039 -0.015412 0.004849 0.010693
12.71189 0.12898 9.96438 0.011354 -0.009236 -0.001096
15.40746 6.33415 13.74780 -0.010707 0.011208 -0.006005
13.58193 0.37144 15.62545 0.010359 -0.019845 0.028494
11.77061 6.99161 7.73324 -0.017332 -0.016159 -0.020400
14.68982 9.39760 13.12435 -0.005367 0.021200 0.053351
11.79579 11.93475 0.26277 -0.011127 0.016065 0.021276
15.59948 14.26911 5.48213 -0.011718 -0.018559 0.007755
12.64976 14.64711 1.29034 -0.009423 0.005023 -0.025432
16.40838 14.38430 13.90125 -0.004684 0.009046 0.012025
6.81131 4.16522 6.18378 0.020190 0.002895 -0.052902
3.48188 2.11553 14.76368 0.008187 0.012235 -0.025907
3.44234 6.39620 15.50045 0.013374 -0.015409 -0.034521
4.72619 9.80148 15.80194 0.009452 0.002108 -0.037707
1.39159 15.81442 6.61466 -0.011153 0.015445 0.047736
7.10056 6.82631 3.87985 -0.000431 0.008754 -0.063584
7.65866 10.48055 15.94780 0.017671 -0.003031 0.061967
7.42092 15.85117 1.55814 0.003918 -0.031416 0.011881
15.57508 16.72295 8.11765 -0.007787 -0.001916 -0.051088
13.07959 4.75116 1.86690 0.017334 -0.022319 0.016648
15.91384 16.00392 16.91653 0.003887 -0.026001 -0.039280
13.35539 2.60641 12.83536 0.003964 -0.034211 -0.046146
0.56258 6.59048 4.26052 0.005172 -0.012179 0.035309
15.19881 9.39281 4.90512 0.038746 0.003449 -0.019837
11.05596 13.47185 10.83506 0.023991 -0.007566 -0.015541
15.24084 13.02013 2.71902 0.008125 0.010233 0.036824
12.85713 15.26810 12.36458 -0.014877 -0.014778 -0.028877
4.42607 11.95303 6.78815 -0.008737 0.029611 -0.026495
8.14776 8.20987 9.10943 0.016649 -0.010557 -0.036540
13.25867 17.02534 3.12966 -0.018275 0.016514 -0.037350
13.76123 3.77669 5.14854 0.000250 -0.014881 -0.052326
11.41758 6.90413 15.43625 -0.042513 -0.014451 0.004165
4.67380 2.62359 5.44312 0.013364 0.008640 0.028630
5.78714 4.27492 3.46721 0.016508 0.014154 0.057532
0.36543 1.69976 8.09056 -0.014759 -0.001890 -0.000190
1.82662 0.52167 10.07858 -0.026534 -0.030419 -0.002124
4.78343 3.01483 12.41966 -0.004176 0.002059 0.047643
1.53361 3.14523 10.04183 0.008975 0.009085 -0.020725
4.98756 5.61604 13.32466 -0.026173 0.023275 0.001430
2.99280 4.81011 11.60963 -0.015462 0.002688 -0.038250
16.33201 1.39824 16.39950 0.016769 -0.019846 -0.016918
16.82554 6.26745 0.09896 -0.000864 0.002499 0.016388
4.33047 8.27298 4.92973 -0.008354 0.024970 -0.012072
5.63949 9.69445 2.99087 0.038976 -0.001125 -0.030373
0.96464 5.35929 6.83099 -0.010229 0.030621 -0.005522
1.87550 5.69267 9.38226 -0.027229 -0.015045 -0.017815
4.79057 8.28698 13.66123 0.013611 0.020568 0.044607
0.09743 7.35472 8.24529 0.030074 -0.011204 0.031592
4.29550 14.65713 5.64803 0.002286 0.017470 0.013339
1.66094 14.75434 0.95981 0.000344 -0.003903 0.023516
4.09376 0.13603 5.67606 0.014033 -0.021362 -0.019401
5.63052 16.05910 3.86773 0.088883 -0.011590 -0.026027
3.01891 15.90928 3.40438 0.012186 -0.003679 0.032375
3.10069 14.09640 7.99566 0.002071 0.012833 -0.020777
0.24746 13.47412 7.73390 -0.019173 0.015182 -0.012354
1.13406 15.18620 9.52000 0.034601 0.012237 -0.017633
4.58676 0.32224 12.83508 0.008129 -0.014058 0.010987
5.93959 15.72153 11.37101 0.006638 0.018536 0.010333
17.02811 13.16108 16.42781 -0.003713 0.003793 -0.017639
9.67460 2.88665 5.52791 0.011276 -0.007206 -0.003762
8.40103 4.29443 3.35658 -0.012216 0.011347 0.008348
8.64892 1.34783 7.53039 0.010659 0.007893 -0.009077
5.94452 1.23696 7.46373 0.001964 0.006398 0.009181
7.25380 0.30306 9.65665 0.007929 -0.030611 0.015415
10.18665 2.87074 13.30360 -0.003368 -0.084038 0.092535
7.22579 2.90295 9.22645 0.008608 -0.045779 -0.028337
9.18235 5.39162 13.53163 0.101025 -0.170097 -0.189235
8.75098 4.11338 11.11859 -0.076667 0.004231 -0.085938
6.28504 1.79481 14.27158 -0.051283 0.003801 -0.000170
6.88128 5.68356 1.35622 0.015701 0.015208 0.064581
9.85265 8.69201 4.70383 0.001614 0.018471 0.005693
7.04114 8.42537 1.17724 -0.005880 0.033917 0.027692
10.92394 10.34113 2.70956 0.004471 0.002696 -0.003727
8.29199 10.10277 3.11100 -0.022134 -0.011575 -0.034519
8.66940 6.97973 6.61834 0.012392 0.011228 0.011405
7.88013 5.44155 8.81100 -0.014325 0.023284 -0.010215
10.14067 10.04824 13.89808 0.009586 0.089413 -0.035554
10.87164 12.62352 13.79796 -0.045098 0.058542 0.052418
11.34310 10.95553 11.72174 -0.006539 0.050249 0.045998
8.81977 11.87133 12.32160 0.034698 -0.009229 0.013853
8.85773 6.92706 0.05497 -0.109903 0.066072 0.126020
6.88147 11.19600 1.09275 0.016450 0.026777 -0.053532
10.28311 14.61385 5.59914 -0.007422 0.017936 -0.011197
10.20237 0.20558 5.60310 -0.018421 -0.024025 -0.026104
10.69846 16.02904 3.20476 0.000231 0.004196 0.029321
8.31675 15.92989 4.38539 -0.005313 0.001059 -0.056589
8.84026 13.37204 7.62578 0.001927 0.016787 0.003513
6.02919 14.02365 7.78359 0.007683 -0.003463 0.016798
9.79812 15.09616 13.91068 0.018785 -0.090113 0.062480
7.83533 14.92514 9.63402 -0.022815 0.007905 0.013508
9.35802 0.52830 14.22145 0.013532 -0.054958 -0.064591
8.42211 16.36967 11.90376 0.001666 -0.009739 -0.007715
5.80631 12.65303 15.71183 0.083861 -0.003139 0.057507
11.65227 0.18974 0.76302 0.030918 -0.021955 0.027593
13.23844 2.28707 0.49304 0.006918 -0.015287 -0.005231
16.61820 4.08168 4.89716 -0.003470 0.013879 0.014200
12.64366 3.04356 10.09003 0.031576 -0.046960 -0.014001
0.21269 5.11228 11.44945 0.016675 -0.016745 -0.015810
14.52969 4.73311 11.40284 0.046141 0.000251 0.042343
11.18426 1.80470 15.80951 0.036234 -0.039283 0.032464
14.28664 7.45165 0.98086 -0.009767 0.010990 -0.062905
12.46715 9.25589 0.54787 0.008886 0.017984 0.021909
16.44616 11.67439 6.05728 0.009091 -0.000441 -0.008617
0.42545 10.55207 3.73495 0.006197 -0.015981 -0.021700
15.61602 6.13593 6.26586 0.027650 -0.049924 -0.076277
11.23271 7.79494 6.68228 -0.028580 -0.021174 0.002546
15.29246 11.88526 14.51152 -0.003675 0.027483 -0.036801
16.28347 11.55369 12.07072 -0.021689 -0.034588 0.162646
13.67158 12.04485 12.20549 -0.008419 -0.002556 -0.023280
14.13572 8.35653 15.68176 0.012175 -0.003997 0.007497
12.21329 6.83207 16.63249 0.056045 0.065781 -0.000340
14.59360 12.94054 7.70043 -0.019040 0.015147 0.009693
11.74878 13.33792 7.53850 0.008707 -0.002873 0.021593
12.97573 11.98912 9.59846 -0.006535 0.034572 0.034676
13.53269 14.60623 9.47561 -0.002818 -0.000289 0.021885
15.89175 17.08552 14.03016 -0.003944 -0.033603 0.021743
0.49193 16.24089 12.01953 -0.011945 -0.013660 -0.020866
15.16785 16.00715 11.46062 0.012767 -0.003618 0.041865
14.21744 13.51656 16.23498 -0.004864 -0.008392 -0.004349
11.57210 14.18643 15.78793 -0.062448 -0.035700 -0.034391
16.92912 4.80594 2.17252 0.004253 -0.001230 -0.065660
1.64061 0.97188 16.14852 -0.003556 0.008833 0.042559
3.93573 10.74307 4.51219 0.012276 -0.021142 -0.015170
0.21518 8.00898 10.24070 0.007612 -0.017498 -0.044952
1.76053 7.63810 17.13188 -0.009709 0.003218 -0.009809
16.11133 8.77200 9.21366 0.027719 -0.020374 -0.000526
6.99613 0.80927 16.53298 -0.007954 0.002246 -0.029476
5.93659 2.96652 16.53565 0.013042 -0.013458 -0.028847
10.72478 3.42518 3.35644 -0.018289 0.007576 0.039719
8.36674 10.11243 10.63909 -0.014573 0.007226 0.017553
7.05463 13.36272 0.41733 0.006333 -0.037567 -0.033145
10.80018 16.87002 12.33627 -0.028897 -0.012446 0.023199
15.38592 4.13037 0.46964 -0.004304 -0.006579 0.023228
16.12694 3.80494 13.17507 -0.000700 0.017325 -0.022949
0.60732 9.54582 6.04752 -0.007679 0.022648 -0.041739
13.35272 10.76321 2.37647 -0.027531 -0.002649 -0.027363
12.16185 7.65893 8.51735 -0.014169 0.000894 -0.052881
12.60384 6.37207 7.35581 -0.020363 0.016795 0.015644
13.17310 14.29871 4.14028 0.008523 -0.003607 -0.001640
0.55600 15.53737 3.11325 0.027387 -0.003078 -0.027552
13.81550 12.16560 4.93623 0.007278 0.009192 -0.018034
0.91775 1.01814 2.47189 -0.001368 0.002109 -0.035198
1.87518 3.64462 0.50589 -0.015169 -0.006028 -0.025532
3.26979 4.96720 6.04707 0.012148 0.003577 -0.030290
2.81201 3.00567 7.34391 -0.002862 -0.007922 0.022296
6.00812 6.10590 10.75769 0.001056 -0.015696 -0.005828
16.24340 9.78503 0.90404 0.012706 -0.007967 0.019981
2.42447 8.17354 2.63306 0.005418 0.014820 -0.002934
2.24816 8.29962 6.70923 -0.000880 -0.015571 0.028172
2.91735 11.35483 13.79109 0.018437 0.002514 -0.006876
5.81869 9.61215 11.73929 -0.007594 -0.002029 0.026277
0.61031 8.18282 14.66712 -0.007704 -0.001952 0.037938
0.86205 12.59137 2.31287 -0.003825 0.012529 -0.026097
5.90154 14.88038 14.32764 -0.020392 0.008589 -0.014728
2.72128 14.46204 11.96389 0.002271 0.011191 -0.023946
3.11235 11.88414 16.48538 -0.004558 0.003985 -0.007631
10.76212 6.10251 3.71835 -0.003308 0.007127 0.032423
11.32215 5.49302 10.84238 -0.004939 0.002405 0.024398
8.46612 3.90739 15.17291 0.007005 0.008030 0.001957
11.21071 11.11987 5.70698 -0.005306 0.006809 -0.005755
5.87590 8.38292 7.55030 -0.002066 -0.012651 -0.003717
6.82978 5.69793 15.57054 0.002475 -0.004451 0.008293
6.43825 11.46007 9.30334 0.004459 -0.000008 0.021847
9.40533 11.94591 15.74260 -0.017944 0.029737 -0.008094
16.82315 1.09247 5.24109 -0.007204 0.002217 0.025306
15.22252 1.45136 2.68280 0.001832 0.011451 0.009787
14.58617 3.34749 8.07442 -0.004287 -0.004143 0.018055
12.35072 1.81892 6.61429 0.009734 -0.003548 0.029946
11.97218 16.72696 9.35008 0.006395 0.003184 0.026251
15.92249 5.83359 14.59516 0.003928 -0.009391 -0.029435
13.37007 0.90394 14.68232 -0.012040 0.013509 0.017489
13.59764 9.21237 13.12746 0.013988 0.006862 0.003224
11.59310 11.36141 16.57384 -0.001596 -0.009522 0.029880
15.16104 15.18383 5.90368 0.003475 -0.012858 -0.023271
12.41222 13.89195 2.06131 0.001228 -0.010550 -0.027428
16.70308 13.56377 13.21879 -0.003558 -0.004318 0.028202
2.37731 1.04227 1.52156 -0.009994 -0.004279 0.000295
1.05956 3.64873 16.17608 -0.005302 0.006545 0.031598
3.53226 5.62498 4.44039 -0.008692 0.002931 0.022639
3.93556 2.61590 8.62697 0.001790 -0.006226 -0.029255
5.23502 4.94397 9.69831 -0.005811 -0.000104 0.040705
16.57326 8.53585 2.07237 -0.002096 -0.007393 -0.033139
3.27624 9.21370 1.51177 0.002299 0.001747 0.033465
3.21408 8.15461 8.16289 0.003553 -0.005475 -0.031527
4.08703 11.91598 12.58499 0.005685 0.001765 0.037049
7.17477 9.32481 12.76843 -0.000388 0.015242 -0.018980
17.04822 9.60787 15.43108 -0.001723 -0.015910 0.002029
2.49963 12.22469 1.88419 -0.009295 0.002813 -0.015442
4.34145 15.47770 14.81313 -0.006963 0.008280 -0.032862
3.59017 14.89716 10.51039 0.005310 0.003432 0.026946
3.69761 13.36711 17.15112 0.009582 -0.006652 -0.021044
11.47043 5.51469 5.20261 -0.018388 0.005877 -0.019786
11.79694 5.74638 12.51882 -0.006334 -0.012276 -0.025726
8.90351 3.10272 16.71541 0.004570 -0.007354 -0.041140
9.62328 10.85646 6.35646 -0.005377 -0.008705 -0.024178
5.29612 6.97446 8.36865 -0.011251 0.000253 -0.028738
7.29713 7.30540 15.16280 0.010698 -0.001690 0.032430
6.03449 12.81854 10.33074 0.006233 0.001662 -0.022545
8.29302 12.70116 14.66658 -0.004259 -0.008069 0.025078
15.12650 0.65312 5.36369 0.008390 0.003480 0.018073
16.31515 2.77769 2.38675 -0.011898 0.000238 0.016371
15.12703 2.46749 9.47467 0.006596 0.001258 -0.034590
11.59741 3.12541 7.47214 0.000588 -0.011675 -0.003156
12.11399 0.48321 10.82884 -0.004117 0.004160 -0.024678
14.35896 5.97558 13.84043 0.010318 -0.001507 -0.010675
13.21925 16.49045 15.43466 0.004033 0.019461 0.002937
15.03946 9.01884 12.14564 0.001493 -0.001994 0.043572
10.81500 12.37864 0.53452 0.012538 -0.005887 -0.013500
16.47834 14.55618 4.88400 -0.007354 -0.006841 0.034009
13.72371 14.84582 1.46933 -0.018892 0.000055 -0.013968
0.21736 14.69799 14.36129 -0.003208 0.001879 -0.017088
6.49365 4.19511 7.23250 -0.005086 0.000346 -0.024241
7.38280 3.23971 6.04595 -0.009820 0.016522 0.011560
7.49652 5.00198 6.01506 -0.013464 -0.011594 0.011714
3.58205 3.12856 15.18183 -0.000113 -0.017359 -0.021863
2.49098 2.02660 14.29449 0.014086 -0.000983 0.019026
3.53643 1.40037 15.59560 0.004302 0.001193 -0.036053
3.34759 7.04303 16.38030 0.005434 0.002307 -0.039809
2.51695 6.44584 14.90655 0.009725 0.002344 0.027123
3.56645 5.36327 15.86527 0.000528 0.021507 -0.022391
5.16503 8.91031 16.26647 -0.001781 0.017506 -0.034206
4.92282 10.65912 16.44807 0.000621 -0.014093 -0.037964
3.63055 9.63653 15.76427 0.020296 0.003953 -0.012064
0.39211 16.21422 6.42739 0.021251 -0.010970 0.012872
2.07245 16.65686 6.78285 -0.009233 -0.017739 -0.009728
1.70276 15.29379 5.69526 0.003540 -0.008084 0.040293
6.23547 7.42145 3.57006 0.015144 -0.006974 0.022541
7.08607 6.73591 4.96878 0.002656 -0.007905 -0.026932
7.99016 7.40645 3.59778 -0.012220 -0.009137 0.016319
6.97316 9.68349 16.22726 0.004742 0.015612 -0.003907
7.77809 10.50520 14.85628 -0.007269 0.009977 0.045593
8.63941 10.19211 16.36101 -0.023142 0.011587 -0.023152
7.24114 14.79277 1.21447 0.003766 0.051395 0.043236
6.73260 16.49862 0.99477 0.003962 -0.003593 0.041884
8.46231 16.11557 1.32829 -0.026794 -0.002724 0.024551
16.18813 15.91450 7.71986 -0.005101 0.014057 0.017318
15.68392 16.69195 9.21269 0.002251 0.006019 -0.029859
14.52476 16.49605 7.87991 0.019270 0.005113 0.013787
12.24639 4.40883 2.50549 0.008369 0.005579 -0.029450
13.63905 5.53404 2.39446 -0.007579 -0.019664 -0.028497
12.65300 5.17657 0.94488 -0.005127 0.002526 0.025436
16.97523 15.72962 16.87874 -0.022666 0.005278 0.001543
15.30630 15.09887 16.94116 0.010925 0.017181 -0.005652
15.75174 16.50848 0.64960 -0.003257 0.008421 -0.036025
14.27983 2.04154 12.63953 -0.019577 0.011792 0.013829
13.45423 3.09266 13.81887 -0.002200 0.008345 -0.040217
12.50358 1.91475 12.88951 0.013179 0.014071 -0.002451
0.94177 7.53835 4.66899 -0.006648 -0.015085 -0.016567
1.39518 6.08151 3.75229 -0.013695 0.001412 0.030135
16.94844 6.82508 3.50515 0.001506 -0.009727 0.041029
14.57997 9.90540 4.15308 0.000211 0.001052 0.028700
15.36770 8.36372 4.55756 0.001884 0.024604 0.019013
14.62060 9.33601 5.84041 0.001690 0.006935 -0.028010
11.35939 14.37551 10.30514 0.000809 -0.004561 0.024602
10.39588 12.91493 10.14695 0.006990 0.004940 0.030675
10.44685 13.75663 11.69584 0.001505 -0.000615 -0.019385
15.70091 13.91748 2.27717 -0.012520 -0.012323 0.029250
16.04874 12.31054 2.94868 -0.015882 0.011650 -0.009572
14.60003 12.55169 1.96206 -0.000152 0.009267 0.043191
13.41793 14.41667 12.77779 -0.006880 0.016061 -0.030141
13.03165 16.12706 13.03259 0.002268 -0.000979 -0.036197
11.80032 15.02942 12.41081 0.026085 0.008067 -0.009576
3.47356 11.64983 6.33468 0.016456 0.007966 0.019392
5.24494 11.59745 6.14867 -0.004513 0.006724 0.027105
4.50565 11.45751 7.76952 0.002911 0.000626 -0.034028
9.17843 8.06443 9.46798 -0.022879 -0.002901 -0.019929
8.09695 9.19668 8.62618 -0.002918 -0.014969 0.021898
7.49840 8.22688 9.99690 -0.000549 -0.006982 -0.038850
13.35711 16.44694 4.05882 -0.002274 -0.003900 -0.040212
14.23692 17.02643 2.62994 -0.014871 -0.003373 0.017280
12.98445 0.90645 3.39927 0.003639 -0.024658 -0.019082
13.68601 3.95058 6.22858 0.003503 -0.001307 -0.023384
13.68692 4.75740 4.65637 -0.001593 -0.012797 0.025549
12.90157 3.16895 4.82662 0.013792 0.007433 0.020813
15.82197 6.68382 7.05539 0.020245 0.026713 0.039710
11.01305 6.33144 8.19290 0.007494 0.020749 -0.029888
0.67565 9.22748 8.99875 -0.008093 -0.021938 0.012266
16.12406 11.86287 11.16576 -0.033182 0.026750 -0.062640
10.12407 9.17351 13.47695 -0.001622 -0.024406 -0.012299
9.13438 6.43931 16.49879 0.027039 -0.061987 -0.101031
15.03437 6.92220 0.64126 -0.010122 0.005098 0.002739
10.67402 7.71291 15.51469 0.019780 -0.012830 -0.003595
12.04726 7.08724 14.54804 0.009118 -0.001189 0.047171
10.89395 5.94957 15.28054 0.018035 0.025361 0.008371
-----------------------------------------------------------------------------------
total drift: 0.022201 -0.036470 0.086035
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2278.4408022749 eV
energy without entropy= -2278.4642121682 energy(sigma->0) = -2278.44860557
d Force = 0.6355994E-01[ 0.613E-03, 0.127E+00] d Energy = 0.6309292E-01 0.467E-03
d Force = 0.3283560E+02[ 0.326E+02, 0.331E+02] d Ewald = 0.3283509E+02 0.508E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 4 -------------------------------------------
--------------------------------------- Iteration 4( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.6799454E-02 (-0.4875771E+00)
number of electron 1204.0000309 magnetization
augmentation part 53.9967245 magnetization
free energy = -0.227843400669E+04 energy without entropy= -0.227845778937E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.9924671E-02 (-0.1487665E-01)
number of electron 1204.0000309 magnetization
augmentation part 53.9902541 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0065
1.0065
free energy = -0.227844393136E+04 energy without entropy= -0.227846765056E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.2448967E-02 (-0.5299509E-03)
number of electron 1204.0000309 magnetization
augmentation part 53.9917321 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4040
1.0238 1.7841
free energy = -0.227844148239E+04 energy without entropy= -0.227846548538E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.7614744E-03 (-0.3498799E-03)
number of electron 1204.0000309 magnetization
augmentation part 53.9930405 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2916
1.9020 0.9864 0.9864
free energy = -0.227844072092E+04 energy without entropy= -0.227846523934E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.7257365E-04 (-0.9518063E-04)
number of electron 1204.0000309 magnetization
augmentation part 53.9920376 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2435
2.1075 1.0730 1.0730 0.7203
free energy = -0.227844064835E+04 energy without entropy= -0.227846540225E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.6957402E-04 (-0.2454242E-04)
number of electron 1204.0000309 magnetization
augmentation part 53.9920493 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2485
2.2762 1.1269 1.1269 0.8561 0.8561
free energy = -0.227844057877E+04 energy without entropy= -0.227846560873E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) : 0.6793690E-04 (-0.2923744E-05)
number of electron 1204.0000309 magnetization
augmentation part 53.9921183 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3646
2.5505 1.6192 1.1508 1.0143 1.0143 0.8384
free energy = -0.227844051083E+04 energy without entropy= -0.227846587742E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.1153195E-03 (-0.1259630E-04)
number of electron 1204.0000309 magnetization
augmentation part 53.9921672 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2025
2.5703 1.6197 1.1817 0.9984 0.9984 0.8394 0.2098
free energy = -0.227844039551E+04 energy without entropy= -0.227846668379E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.9654206E-05 (-0.1048101E-04)
number of electron 1204.0000309 magnetization
augmentation part 53.9921570 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0530
2.5696 1.6270 0.9990 0.9990 1.1749 0.8386 0.2145 0.0010
free energy = -0.227844040517E+04 energy without entropy= -0.227846670054E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) : 0.5495967E-05 (-0.1724878E-06)
number of electron 1204.0000309 magnetization
augmentation part 53.9921570 magnetization
free energy = -0.227844039967E+04 energy without entropy= -0.227846673626E+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 -89.5392 2 -90.0146 3 -90.3301 4 -88.7110 5 -89.6790
6 -88.9454 7 -90.0595 8 -89.3251 9 -89.2981 10 -88.8759
11 -89.1103 12 -88.9092 13 -89.4590 14 -88.7869 15 -88.6285
16 -89.9296 17 -89.9417 18 -90.1870 19 -91.0482 20 -89.6489
21 -88.6986 22 -89.5394 23 -89.0506 24 -88.2356 25 -90.1671
26 -89.1067 27 -89.3301 28 -90.1077 29 -89.1640 30 -89.2140
31 -87.7379 32 -89.2117 33 -89.3814 34 -89.1696 35 -90.0451
36 -88.8904 37 -88.5822 38 -89.3053 39 -87.9932 40 -90.6848
41 -91.3781 42 -90.9805 43 -90.1501 44 -89.0118 45 -89.9204
46 -89.2413 47 -90.1672 48 -88.6057 49 -90.5366 50 -89.1960
51 -88.9350 52 -89.3625 53 -88.6138 54 -89.3955 55 -89.5100
56 -89.3106 57 -89.2702 58 -89.0217 59 -89.0835 60 -89.4444
61 -89.5074 62 -89.5234 63 -89.7589 64 -89.8428 65 -88.1090
66 -90.4698 67 -90.2579 68 -89.3555 69 -89.8840 70 -54.0747
71 -54.2793 72 -52.8617 73 -53.4456 74 -52.8948 75 -53.3595
76 -53.1144 77 -53.0977 78 -54.7628 79 -52.7612 80 -52.9913
81 -53.4060 82 -53.2776 83 -52.9324 84 -52.8688 85 -53.1272
86 -53.2224 87 -52.2976 88 -52.5330 89 -53.6811 90 -53.1083
91 -52.8606 92 -53.4025 93 -51.8825 94 -53.4273 95 -54.2518
96 -52.8956 97 -53.4507 98 -53.1332 99 -53.3864 100 -53.3016
101 -54.4224 102 -53.1734 103 -53.1089 104 -53.1804 105 -53.4116
106 -53.3783 107 -52.5919 108 -52.9057 109 -52.7592 110 -52.5599
111 -53.1600 112 -52.4436 113 -51.6107 114 -54.5498 115 -52.8621
116 -53.7748 117 -53.2027 118 -52.6876 119 -53.3767 120 -52.8951
121 -52.8044 122 -53.1949 123 -52.6893 124 -53.1297 125 -52.6616
126 -53.6379 127 -53.4109 128 -54.1186 129 -75.3233 130 -75.0761
131 -75.3281 132 -75.4472 133 -75.0989 134 -75.3951 135 -74.9639
136 -75.2533 137 -75.7256 138 -76.5300 139 -75.2045 140 -74.9513
141 -75.5988 142 -75.5978 143 -74.6594 144 -75.6927 145 -75.9873
146 -75.6885 147 -75.9865 148 -77.2792 149 -76.0891 150 -75.5478
151 -75.5400 152 -75.3762 153 -75.1406 154 -75.2269 155 -75.5721
156 -75.5660 157 -75.2985 158 -75.6495 159 -75.5859 160 -75.4523
161 -74.4342 162 -75.1797 163 -71.6490 164 -74.4664 165 -75.0400
166 -75.0382 167 -75.3524 168 -74.8548 169 -75.4122 170 -75.0234
171 -75.2739 172 -74.9191 173 -75.2901 174 -74.9262 175 -75.1747
176 -75.1356 177 -74.7407 178 -73.4854 179 -76.0692 180 -76.0123
181 -76.1130 182 -77.2455 183 -75.6496 184 -75.5366 185 -75.1890
186 -75.4232 187 -75.1159 188 -75.4070 189 -74.2007 190 -75.8662
191 -76.5241 192 -75.7328 193 -74.9433 194 -75.5103 195 -75.0509
196 -75.4286 197 -75.5104 198 -75.4277 199 -75.5190 200 -75.4113
201 -75.3028 202 -75.1599 203 -75.5166 204 -75.4547 205 -75.4489
206 -75.3945 207 -75.2190 208 -75.6485 209 -75.5947 210 -75.4319
211 -75.4446 212 -75.5512 213 -75.3962 214 -75.3527 215 -75.5477
216 -75.1861 217 -36.8299 218 -35.8625 219 -35.1728 220 -37.0129
221 -35.7840 222 -37.0906 223 -35.1801 224 -35.0832 225 -35.4870
226 -34.9504 227 -34.0043 228 -35.3106 229 -37.6394 230 -35.2645
231 -35.4522 232 -35.4326 233 -36.6930 234 -36.6764 235 -35.6196
236 -36.0526 237 -35.4325 238 -37.6940 239 -38.0168 240 -36.9406
241 -37.1887 242 -36.7380 243 -37.1133 244 -37.0378 245 -37.0454
246 -36.6059 247 -36.8221 248 -37.2501 249 -37.1328 250 -36.5881
251 -36.9103 252 -36.9374 253 -37.1184 254 -36.2429 255 -36.1930
256 -36.8767 257 -37.0082 258 -36.4918 259 -37.1450 260 -36.0813
261 -37.3643 262 -38.1006 263 -36.8871 264 -37.2669 265 -37.0015
266 -37.1367 267 -37.1908 268 -37.0315 269 -36.8698 270 -37.2345
271 -37.3254 272 -36.9794 273 -37.7541 274 -37.9858 275 -37.0018
276 -37.1996 277 -36.8595 278 -37.2652 279 -36.9883 280 -37.0718
281 -36.5409 282 -36.6264 283 -37.2657 284 -37.1122 285 -36.7657
286 -36.8383 287 -36.8641 288 -37.1258 289 -36.2079 290 -36.6727
291 -36.9023 292 -37.0228 293 -36.3977 294 -37.0709 295 -36.1370
296 -37.4242 297 -38.2498 298 -36.9478 299 -37.1281 300 -36.9553
301 -37.1339 302 -37.2885 303 -37.0461 304 -37.0150 305 -37.2017
306 -37.4286 307 -37.1847 308 -36.6023 309 -36.5662 310 -36.6758
311 -36.8024 312 -36.7444 313 -36.8313 314 -36.6407 315 -36.6519
316 -36.6946 317 -36.3412 318 -36.2106 319 -36.5233 320 -37.0752
321 -36.9786 322 -37.1708 323 -36.3672 324 -36.4815 325 -36.4341
326 -35.5617 327 -35.5656 328 -35.5462 329 -37.7133 330 -38.0788
331 -38.0398 332 -36.8822 333 -36.7604 334 -36.8524 335 -37.6100
336 -37.4756 337 -37.2350 338 -37.1488 339 -37.1408 340 -37.3288
341 -36.5266 342 -36.6247 343 -36.4846 344 -37.1793 345 -37.2325
346 -37.2706 347 -36.6864 348 -36.6980 349 -36.6662 350 -36.7059
351 -36.6223 352 -36.5646 353 -37.0359 354 -36.9778 355 -36.9540
356 -36.5618 357 -36.6632 358 -36.5087 359 -36.8586 360 -36.8807
361 -37.0295 362 -36.4633 363 -36.5515 364 -36.5442 365 -37.4399
366 -37.6355 367 -37.5612 368 -37.1786 369 -37.2318 370 -37.3455
371 -39.2346 372 -36.7385 373 -37.0252 374 -39.7628 375 -39.5715
376 -38.9627 377 -39.7784 378 -36.3861 379 -36.5550 380 -36.2672
E-fermi : 0.6612 XC(G=0): -7.1809 alpha+bet : -6.6242
Fermi energy: 0.6612069230
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6333 2.00000
2 -21.1914 2.00000
3 -20.6707 2.00000
4 -20.5353 2.00000
5 -20.5300 2.00000
6 -20.3984 2.00000
7 -20.3524 2.00000
8 -20.2824 2.00000
9 -20.2439 2.00000
10 -20.2084 2.00000
11 -20.1991 2.00000
12 -20.1721 2.00000
13 -20.1640 2.00000
14 -20.1237 2.00000
15 -20.1160 2.00000
16 -20.0744 2.00000
17 -20.0273 2.00000
18 -19.9233 2.00000
19 -19.8772 2.00000
20 -19.8331 2.00000
21 -19.8127 2.00000
22 -19.7794 2.00000
23 -19.7488 2.00000
24 -19.7347 2.00000
25 -19.7103 2.00000
26 -19.7046 2.00000
27 -19.6775 2.00000
28 -19.6384 2.00000
29 -19.6331 2.00000
30 -19.6151 2.00000
31 -19.5895 2.00000
32 -19.5725 2.00000
33 -19.5321 2.00000
34 -19.4990 2.00000
35 -19.4764 2.00000
36 -19.4596 2.00000
37 -19.4366 2.00000
38 -19.4134 2.00000
39 -19.3603 2.00000
40 -19.3395 2.00000
41 -19.3259 2.00000
42 -19.3189 2.00000
43 -19.2969 2.00000
44 -19.2888 2.00000
45 -19.2436 2.00000
46 -19.2376 2.00000
47 -19.2027 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 0.002 0.012 -0.014 0.004 0.022 -0.026
26.690 37.248 0.003 0.016 -0.019 0.005 0.030 -0.036
0.002 0.003 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
0.004 0.005 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
-0.026 -0.036 0.003 0.001 7.976 0.006 0.001 14.884
total augmentation occupancy for first ion, spin component: 1
7.413 -3.285 0.129 -1.011 -1.036 -0.052 0.396 0.446
-3.285 1.601 -0.113 0.573 0.842 0.040 -0.213 -0.327
0.129 -0.113 3.261 0.111 -0.264 -0.829 -0.023 0.059
-1.011 0.573 0.111 3.600 0.596 -0.023 -0.928 -0.293
-1.036 0.842 -0.264 0.596 4.364 0.058 -0.289 -1.313
-0.052 0.040 -0.829 -0.023 0.058 0.220 0.004 -0.012
0.396 -0.213 -0.023 -0.928 -0.289 0.004 0.255 0.122
0.446 -0.327 0.059 -0.293 -1.313 -0.012 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 -5233.52414 -8328.36481 -4869.30440 647.11304 -1716.65681 942.67947
Hartree 13000.38446 10479.07045 12523.15091 416.78902 -1723.78135 453.81251
E(xc) -4964.73630 -4966.39179 -4963.35849 1.46858 0.58385 1.40504
Local -22716.77083-17145.36214-22515.13962 -1030.37572 3493.04363 -1321.72716
n-local -582.84639 -586.23097 -541.25445 -12.64087 -3.50198 6.40634
augment 255.01313 257.00735 245.20925 0.64544 -2.24973 -5.09509
Kinetic 19035.68251 19118.50375 18873.66611 -20.12222 -36.96048 -104.85061
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -202.1900208 -167.1606274 -242.4231622 2.8772646 10.4771369 -27.3695082
in kB -63.9016194 -52.8306726 -76.6171970 0.9093518 3.3112713 -8.6500604
external PRESSURE = -64.4498297 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 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
0.000000000 0.000000000 17.235750000 0.000000000 0.000000000 0.058018943
length of vectors
17.150000000 17.150000000 17.235750000 0.058309038 0.058309038 0.058018943
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.399E+02 0.332E+02 0.437E+02 -.432E+02 -.358E+02 -.471E+02 0.330E+01 0.262E+01 0.335E+01 0.419E-03 -.225E-03 -.105E-02
0.341E+02 -.170E+02 -.141E+02 -.373E+02 0.185E+02 0.186E+02 0.321E+01 -.149E+01 -.443E+01 0.755E-03 0.107E-02 -.205E-02
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-----------------------------------------------------------------------------------------------
-.187E+02 0.192E+02 0.278E+02 0.238E-12 -.131E-11 0.627E-12 0.186E+02 -.193E+02 -.277E+02 0.824E-01 0.538E-01 -.346E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68254 1.48046 17.15426 -0.014932 0.024839 0.033390
4.51312 1.47398 6.62282 -0.003958 -0.031897 0.041466
16.87678 4.72642 0.69079 -0.004223 -0.013837 -0.103169
5.33798 4.12209 5.07753 -0.064763 -0.003207 0.099216
1.70012 1.81390 9.05190 0.028962 -0.008643 -0.007900
4.82149 1.79702 13.52574 -0.042140 -0.070046 -0.012957
1.63910 4.67041 10.66249 -0.027441 -0.049582 0.025365
4.62840 4.61750 12.05331 -0.050305 -0.062247 -0.036290
0.30261 7.88937 17.08650 0.021627 -0.020326 0.031109
4.34555 7.13436 6.17968 -0.000380 -0.028640 0.014389
1.16213 10.23233 2.24551 0.047944 -0.025936 -0.055874
4.21000 9.48696 3.77758 0.030440 0.019449 -0.038037
1.47735 6.44221 7.97997 0.016192 0.088159 -0.053490
4.95259 6.83347 14.49876 0.006127 0.025144 0.017661
5.07869 9.97592 13.93125 0.018408 0.013098 -0.035835
1.38329 13.25077 0.05409 -0.013800 -0.001182 -0.014750
4.49197 13.77700 7.08742 0.022026 -0.036938 0.037031
1.68715 15.88117 2.20562 0.035705 0.053132 0.026545
4.13339 15.98120 4.67628 0.071321 -0.008513 -0.040332
1.47480 14.59694 8.02000 0.030828 -0.080380 -0.074511
4.43379 13.02165 14.86299 0.018168 0.010608 0.019768
1.60773 16.18334 10.77551 0.050829 0.005686 0.030221
4.64941 15.86245 12.43719 -0.024870 0.020305 -0.004937
6.90203 2.10314 15.77301 0.065359 0.010529 0.089088
9.98045 1.59648 6.57109 0.034082 -0.027918 0.000890
7.06070 5.23470 2.95591 0.021374 -0.052820 0.127818
9.74753 4.05600 4.29920 -0.007868 0.059140 0.015908
7.27077 1.45349 8.47542 0.011771 -0.018149 -0.017900
9.87806 2.04302 14.69399 -0.023239 -0.149552 0.113412
7.52536 4.33736 10.04513 -0.119696 -0.019491 -0.070944
9.80015 4.37839 12.50406 0.295737 -0.444574 -0.457181
7.22746 7.00033 0.33120 -0.121423 0.039937 0.065474
9.98832 7.34756 5.69018 -0.027266 -0.021775 -0.044183
6.98933 9.88648 2.02854 0.024032 0.076803 -0.081535
9.74390 10.16784 3.90540 -0.021525 0.002264 -0.007922
7.65431 6.85520 7.94054 -0.050974 -0.002318 -0.000782
7.64073 11.17294 11.37712 -0.012062 0.033064 0.015215
10.27155 11.37003 12.92961 -0.013761 0.171330 0.035290
7.19005 12.19148 16.68575 0.035270 -0.018213 -0.000275
10.24565 13.24688 6.62211 0.006304 0.007047 0.001981
7.11703 15.96799 3.34582 0.065346 -0.017503 -0.020248
9.99243 15.98269 4.72089 -0.088470 -0.013525 0.015653
7.47255 13.64290 8.66268 -0.010896 -0.008815 -0.004300
10.23337 13.78729 14.84688 -0.047941 -0.035989 0.034085
7.36108 16.13944 10.65817 -0.046638 -0.003883 0.006869
9.58390 16.50676 13.08372 0.020644 -0.148558 0.007306
12.33736 1.15356 16.80235 0.055812 -0.027384 0.022442
15.97006 1.31299 7.56690 -0.006473 -0.001406 0.025473
14.07052 3.25301 1.49529 0.004479 0.013702 0.014094
15.38580 2.99033 4.67638 0.021680 0.025298 0.032823
12.91498 1.80179 9.01201 0.010667 -0.060430 -0.044442
15.46037 0.14972 15.65454 -0.051142 0.012085 0.050439
13.02625 3.86484 11.49262 0.026293 0.048816 0.021573
15.90079 5.01597 12.33050 0.041280 0.035585 0.000737
13.26771 8.02111 17.04712 -0.044041 0.094956 0.037844
17.00025 5.51974 5.60865 0.001076 -0.028449 -0.051794
12.13555 10.55353 1.54457 -0.012675 0.027048 -0.006046
16.79975 10.30430 5.18529 -0.057782 -0.014469 0.042080
15.29293 8.17127 14.46779 0.031835 -0.013879 -0.006073
12.36296 12.13865 11.15065 -0.074638 0.035159 0.099858
14.93274 11.27150 13.00248 -0.134308 -0.077441 0.009621
12.63020 13.57375 16.91431 -0.015600 -0.024096 -0.017147
16.03741 13.07309 6.83177 -0.015220 -0.015988 0.019712
11.95345 16.26399 2.02902 -0.016469 -0.052464 0.008458
14.36295 13.41528 4.32927 -0.036329 0.015054 0.039291
13.17869 13.25403 8.53599 -0.004615 0.043484 -0.027413
15.66556 13.27909 15.35024 -0.007542 0.018792 -0.005427
13.63905 15.76920 10.73827 0.018296 0.038968 -0.022532
16.18617 15.95424 12.80310 0.044762 -0.036564 0.018590
1.36990 0.57122 1.56313 0.029503 -0.057435 -0.072359
0.90883 3.41965 0.01335 -0.067202 -0.045090 0.120966
4.03609 5.43190 5.40272 0.106752 -0.004510 0.073542
3.22737 2.14742 7.91221 -0.026914 -0.072098 -0.018944
5.81927 5.02144 10.63738 0.089481 -0.012317 0.080897
17.04926 9.11759 1.26106 0.050312 0.031733 -0.032658
2.78584 9.21212 2.50658 -0.057018 0.014934 0.115270
2.83173 7.56933 7.30499 -0.031165 -0.097522 -0.025342
17.14365 8.39125 9.22946 -0.008326 0.035253 -0.047769
3.99199 11.55872 13.62606 0.009711 -0.037002 0.109873
6.44783 10.12121 12.50575 0.022186 0.040770 0.050887
16.95537 8.50617 15.35635 -0.058857 0.012853 0.009630
1.45330 12.03213 1.56528 0.008844 -0.047847 -0.039050
4.82497 14.80844 14.07081 0.009530 -0.045410 -0.048896
3.14779 15.33139 11.42635 -0.044443 0.095157 0.048270
3.05194 12.98277 16.33359 -0.053021 -0.019647 -0.060006
10.49360 5.76239 4.74030 -0.075778 -0.036820 0.116309
11.52632 4.95929 11.78878 -0.022144 -0.103030 0.081491
8.56740 2.92180 15.67889 -0.047702 -0.022054 -0.127569
10.16078 11.45865 5.59920 0.024184 0.054757 -0.048818
5.82306 7.27761 7.43894 0.067694 0.014280 -0.086147
6.51101 6.75192 15.71509 -0.025175 -0.036991 0.026238
6.90056 12.26206 9.91567 0.041213 0.022646 0.015691
8.82415 12.88152 15.62682 0.070016 0.050710 0.076515
15.85339 1.43967 5.64731 -0.010154 0.018267 -0.008747
15.29735 2.54644 2.75250 -0.004921 -0.009082 0.004891
14.67797 2.32231 8.47070 -0.048467 -0.039927 -0.101549
11.66113 2.01718 7.46004 -0.068456 0.013134 0.069946
12.71129 0.12896 9.96493 0.097778 -0.007949 -0.033029
15.40760 6.33400 13.74832 -0.036861 0.051674 -0.064797
13.58175 0.37170 15.62539 0.051656 -0.034111 0.090685
11.76956 6.99175 7.73193 -0.002758 -0.026908 -0.012381
14.69024 9.39754 13.12595 -0.028864 0.074129 0.101966
11.79516 11.93444 0.26278 0.041339 0.044332 0.090951
15.59918 14.26778 5.48275 -0.022420 -0.000972 -0.006399
12.64901 14.64647 1.28953 -0.001271 0.075782 -0.029349
16.40863 14.38417 13.90153 -0.044837 0.047586 0.018120
6.81128 4.16539 6.18286 0.035296 -0.002132 -0.077804
3.48250 2.11549 14.76274 0.008429 0.028470 -0.035588
3.44274 6.39614 15.49934 0.042338 -0.027843 -0.052611
4.72712 9.80191 15.79943 -0.017839 -0.018889 -0.007180
1.39156 15.81395 6.61625 -0.022853 0.048899 0.058317
7.10058 6.82634 3.87860 0.005454 -0.011441 -0.080119
7.65912 10.48057 15.94935 -0.052450 0.028502 0.080399
7.42041 15.85028 1.56038 0.018934 0.026487 -0.008373
15.57498 16.72266 8.11722 -0.001854 0.054353 -0.121277
13.07941 4.75087 1.86690 0.057037 -0.061514 0.017389
15.91353 16.00398 16.91565 0.020592 -0.041306 -0.089474
13.35544 2.60623 12.83410 -0.021218 -0.037281 -0.073072
0.56233 6.58969 4.26208 0.017801 -0.007849 0.042314
15.19909 9.39322 4.90479 0.113821 0.020374 -0.024682
11.05597 13.47198 10.83468 0.089675 -0.038007 0.008502
15.24032 13.02065 2.72101 0.040779 0.001099 0.015481
12.85718 15.26823 12.36272 -0.019277 -0.023926 -0.008748
4.42610 11.95324 6.78784 -0.015270 0.105879 -0.050238
8.14771 8.20920 9.10827 0.032417 -0.017882 -0.050253
13.25808 17.02523 3.12863 -0.024419 0.033667 -0.061216
13.76087 3.77659 5.14794 0.043092 -0.041964 -0.094328
11.41735 6.90387 15.43677 -0.035676 0.015453 0.034524
4.67421 2.62309 5.44557 0.027610 0.051705 -0.011172
5.78720 4.27535 3.47210 0.059306 0.027250 -0.060001
0.36552 1.69987 8.09114 -0.031880 -0.001803 -0.013562
1.82521 0.52093 10.07795 -0.027867 0.000973 -0.018266
4.78333 3.01422 12.42267 0.000075 0.099336 -0.005309
1.53416 3.14522 10.04043 0.005132 0.029019 -0.008686
4.98619 5.61676 13.32399 -0.008705 0.011379 0.001870
2.99171 4.81024 11.60731 0.057084 0.000217 -0.007878
16.33300 1.39727 16.39859 0.017358 -0.014244 -0.017745
16.82546 6.26720 0.09988 -0.000961 0.018701 0.011792
4.32992 8.27381 4.92970 0.002791 -0.006739 0.010682
5.64101 9.69412 2.98966 -0.077333 -0.029895 0.059745
0.96379 5.36134 6.83047 0.017378 -0.005756 0.027818
1.87377 5.69191 9.38107 -0.005244 -0.026628 0.007432
4.79139 8.28725 13.66391 0.012375 -0.013716 0.023349
0.09860 7.35514 8.24779 0.022571 -0.069312 -0.045553
4.29565 14.65790 5.64928 0.004521 0.023696 -0.014808
1.66091 14.75489 0.96186 0.001172 -0.046686 -0.018176
4.09462 0.13517 5.67515 0.017327 0.031202 0.021980
5.63385 16.05850 3.86710 -0.160832 -0.006479 0.076087
3.01991 15.90922 3.40657 -0.014159 -0.008047 0.007287
3.10134 14.09692 7.99429 -0.040628 0.027237 -0.009610
0.24602 13.47461 7.73299 0.019036 0.044960 0.007156
1.13639 15.18659 9.51812 -0.007298 0.016601 0.027292
4.58720 0.32241 12.83587 0.020599 0.032450 0.033918
5.93973 15.72271 11.37164 0.038178 0.022399 -0.011211
17.02760 13.16137 16.42660 0.014409 -0.003235 0.003810
9.67535 2.88644 5.52756 -0.006114 -0.013637 0.007740
8.40133 4.29476 3.35750 -0.040474 0.014577 -0.004214
8.64938 1.34841 7.53008 -0.027093 0.001912 0.011416
5.94484 1.23748 7.46451 -0.002320 -0.002491 0.004810
7.25419 0.30232 9.65678 0.009622 0.004879 -0.007485
10.18573 2.86811 13.30866 0.013154 0.120323 -0.118074
7.22646 2.90127 9.22549 0.021786 0.055448 0.027431
9.18657 5.38439 13.52314 -0.244415 0.378485 0.365254
8.74806 4.11431 11.11620 0.080805 -0.000802 0.091705
6.28354 1.79557 14.27356 -0.019981 -0.006763 -0.066092
6.88231 5.68400 1.36084 0.002032 0.027924 -0.054267
9.85286 8.69236 4.70459 0.003454 -0.011339 0.023922
7.04086 8.42612 1.17837 0.000380 -0.083027 -0.024179
10.92423 10.34121 2.70955 -0.004807 -0.013589 0.000344
8.29132 10.10201 3.10959 0.042033 -0.023299 0.019223
8.66956 6.98022 6.61966 0.015675 0.004256 0.003272
7.87924 5.44185 8.81149 0.002950 -0.005742 0.006854
10.14138 10.05208 13.89525 -0.002568 -0.161666 -0.010990
10.86967 12.62572 13.79929 -0.014723 -0.072527 -0.066671
11.34221 10.95796 11.72474 0.083311 0.010045 -0.065493
8.82104 11.87027 12.32143 -0.014021 -0.011760 -0.024969
8.85377 6.92847 0.05818 0.139663 -0.125172 -0.188631
6.88240 11.19505 1.09177 0.009184 -0.057326 0.026074
10.28274 14.61477 5.59865 0.000721 -0.009572 0.017336
10.20140 0.20475 5.60207 -0.016034 0.043961 0.016344
10.69802 16.02926 3.20742 0.062819 0.017521 -0.053460
8.31582 15.92990 4.38201 0.091370 0.002568 0.008732
8.84030 13.37293 7.62597 -0.006035 0.025202 0.015148
6.02956 14.02339 7.78461 -0.011398 0.002629 -0.001448
9.79903 15.09329 13.91280 -0.030029 0.147588 -0.092001
7.83385 14.92573 9.63484 -0.004890 0.002411 0.006230
9.35902 0.52617 14.21782 0.009281 0.118048 0.054069
8.42200 16.36930 11.90298 0.009698 -0.001698 0.004566
5.80834 12.65331 15.71344 -0.062237 0.030154 -0.046603
11.65429 0.18899 0.76401 0.012445 0.020245 -0.007279
13.23912 2.28674 0.49295 -0.008221 -0.020981 -0.011120
16.61823 4.08277 4.89806 -0.018379 -0.009461 0.006425
12.64547 3.04213 10.09068 0.008039 0.019036 0.029826
0.21323 5.11128 11.44882 0.007175 -0.011958 -0.017194
14.53184 4.73323 11.40530 -0.057934 -0.033643 -0.003567
11.18564 1.80299 15.81068 -0.059778 0.009166 -0.040778
14.28554 7.45247 0.97645 -0.013219 0.005359 -0.000263
12.46773 9.25661 0.54903 0.035571 -0.077313 -0.046933
16.44667 11.67425 6.05690 0.008421 0.008219 -0.013370
0.42548 10.55087 3.73434 -0.003343 0.013815 -0.009022
15.61789 6.13490 6.26412 -0.021469 0.027536 0.024557
11.23137 7.79299 6.68315 -0.008935 0.038309 -0.021925
15.29201 11.88614 14.50830 0.003746 0.049476 0.040880
16.28155 11.55305 12.07576 0.060079 0.065606 -0.144353
13.67106 12.04460 12.20403 0.027929 -0.012162 -0.006814
14.13592 8.35587 15.68275 0.009506 0.013550 -0.032885
12.21437 6.83479 16.63031 -0.013766 -0.023836 0.012242
14.59286 12.94143 7.70075 -0.000609 0.004431 0.006229
11.74923 13.33776 7.53962 0.011052 0.001682 0.029778
12.97507 11.99143 9.60116 0.035020 -0.017357 -0.050818
13.53256 14.60652 9.47689 0.006433 -0.009620 0.019100
15.89120 17.08387 14.03213 0.018078 -0.016166 -0.038403
0.49173 16.24020 12.01795 -0.037620 -0.008010 0.000167
15.16893 16.00702 11.46326 -0.045826 -0.001188 -0.006764
14.21759 13.51611 16.23464 -0.003755 -0.009048 -0.006399
11.57040 14.18443 15.78719 0.033848 -0.010766 0.031385
16.92931 4.80584 2.16782 0.008540 0.003532 0.041339
1.64015 0.97257 16.15122 0.025819 -0.003896 0.009281
3.93641 10.74183 4.51132 0.014868 -0.013921 -0.008825
0.21528 8.00857 10.23648 0.021909 -0.036450 0.052180
1.76012 7.63823 17.13131 -0.019196 0.004111 -0.010337
16.11263 8.77092 9.21349 -0.013341 -0.002477 -0.003027
6.99581 0.80969 16.53115 -0.004687 0.004895 -0.031662
5.93752 2.96578 16.53391 0.010055 -0.000851 -0.024010
10.72355 3.42577 3.35888 0.004772 -0.008707 0.015289
8.36583 10.11292 10.64014 0.000866 -0.019552 -0.004086
7.05447 13.36056 0.41567 0.000375 -0.018031 -0.014457
10.79858 16.86949 12.33760 -0.002425 -0.009025 -0.000848
15.38561 4.12999 0.47091 0.000698 -0.005879 0.025115
16.12680 3.80616 13.17352 0.008187 -0.009479 0.000876
0.60680 9.54712 6.04516 0.006922 0.015658 -0.034055
13.35113 10.76296 2.37487 -0.008664 -0.000899 -0.011056
12.16079 7.65850 8.51372 0.005442 0.036913 0.001113
12.60262 6.37305 7.35676 0.009975 -0.010770 -0.008885
13.17345 14.29859 4.14021 0.024234 -0.011436 -0.002420
0.55771 15.53729 3.11151 0.000886 -0.010865 0.000846
13.81589 12.16610 4.93525 0.008087 0.003496 -0.016559
0.91820 1.01775 2.46877 -0.032257 0.028293 0.030059
1.87410 3.64424 0.50438 0.030393 0.003635 0.004661
3.27076 4.96755 6.04509 -0.020828 -0.013516 0.008028
2.81200 3.00485 7.34544 -0.016460 0.020202 -0.006267
6.00819 6.10520 10.75736 0.000343 -0.002453 0.000119
16.24422 9.78454 0.90521 -0.010092 0.011959 0.005129
2.42469 8.17418 2.63295 0.000077 -0.001088 0.001364
2.24833 8.29847 6.71103 -0.025387 0.007803 -0.001382
2.91816 11.35487 13.79071 -0.001742 -0.001041 0.003956
5.81883 9.61247 11.74145 -0.037374 -0.024063 -0.015050
0.60945 8.18294 14.66968 0.008198 -0.014860 0.020195
0.86236 12.59151 2.31062 -0.035560 0.046825 0.025285
5.90047 14.88074 14.32684 0.003776 0.007819 -0.005424
2.72152 14.46299 11.96236 -0.014597 -0.022723 0.005736
3.11212 11.88425 16.48489 -0.004519 -0.009870 -0.001682
10.76152 6.10239 3.72185 0.013170 0.038470 -0.063534
11.32215 5.49239 10.84519 -0.021568 0.034532 -0.058487
8.46631 3.90710 15.17371 0.002625 -0.021537 0.015195
11.21046 11.12026 5.70664 0.012082 0.004186 -0.000018
5.87581 8.38235 7.55005 0.001276 0.002200 -0.000602
6.82977 5.69766 15.57110 0.002212 -0.006917 0.009838
6.43872 11.46049 9.30493 -0.005521 -0.019936 -0.002733
9.40488 11.94721 15.74180 0.002151 -0.003884 -0.006919
16.82269 1.09261 5.24254 0.003688 0.000740 0.020811
15.22259 1.45175 2.68332 -0.000122 0.012633 0.013766
14.58593 3.34715 8.07545 -0.005423 0.025458 0.000002
12.35049 1.81893 6.61697 0.052461 -0.018222 -0.025292
11.97290 16.72736 9.35187 -0.023697 -0.020833 -0.008803
15.92214 5.83362 14.59245 0.038332 -0.042309 0.036293
13.36978 0.90384 14.68484 -0.023608 0.043731 -0.046573
13.59819 9.21277 13.12766 0.005920 0.007738 0.007442
11.59325 11.36174 16.57687 -0.017550 -0.049077 -0.050201
15.16123 15.18319 5.90235 -0.006625 -0.008107 -0.011521
12.41248 13.89204 2.05904 -0.012741 -0.045280 0.009389
16.70264 13.56409 13.22096 0.010320 -0.032863 -0.008556
2.37683 1.04204 1.52156 0.004539 0.002504 -0.003979
1.05899 3.64867 16.17986 0.004905 0.027621 -0.081409
3.53260 5.62485 4.44326 -0.046557 0.019058 -0.069355
3.93513 2.61519 8.62474 0.035276 0.014065 0.011618
5.23552 4.94405 9.70184 -0.049463 -0.011325 -0.033819
16.57361 8.53600 2.06968 -0.028484 -0.043723 0.017526
3.27569 9.21381 1.51519 0.038756 0.007129 -0.047672
3.21387 8.15368 8.16015 0.028016 0.024211 0.023889
4.08716 11.91550 12.58881 0.017436 0.027638 -0.038168
7.17481 9.32571 12.76740 0.012223 0.001401 -0.009658
17.04810 9.60720 15.43117 -0.002030 -0.003564 0.010457
2.49912 12.22484 1.88325 0.004419 0.004868 -0.008429
4.34143 15.47761 14.81065 -0.030359 0.038914 0.005946
3.58988 14.89795 10.51315 0.039913 -0.028018 -0.048023
3.69753 13.36633 17.14894 0.053145 0.018036 0.041406
11.46925 5.51502 5.20142 0.014558 -0.001597 0.002339
11.79669 5.74530 12.51682 0.014331 0.004385 -0.003202
8.90324 3.10203 16.71135 0.031234 -0.002050 0.055407
9.62352 10.85656 6.35428 -0.033007 -0.036880 0.023590
5.29616 6.97489 8.36579 -0.049149 -0.022149 0.039699
7.29726 7.30519 15.16500 0.018010 0.013220 0.020340
6.03496 12.81857 10.32939 -0.006982 0.011177 -0.008168
8.29380 12.70089 14.66901 -0.052035 -0.028481 -0.094381
15.12694 0.65327 5.36468 0.005125 0.002337 0.021097
16.31452 2.77769 2.38769 -0.016975 0.002780 0.016261
15.12671 2.46730 9.47112 0.047989 0.014207 0.062992
11.59743 3.12492 7.47197 -0.001097 0.001694 -0.006786
12.11448 0.48302 10.82637 -0.049030 0.027427 0.051728
14.35940 5.97547 13.83984 0.001059 -0.007502 -0.008745
13.21941 16.49128 15.43485 -0.003599 0.000578 -0.001306
15.03904 9.01931 12.14951 0.029680 -0.030548 -0.021826
10.81557 12.37840 0.53372 -0.020290 0.007893 -0.003645
16.47764 14.55574 4.88611 0.018830 -0.004818 0.014997
13.72282 14.84587 1.46857 -0.016359 0.000934 -0.014519
0.21696 14.69805 14.36018 0.022610 0.008487 0.002570
6.49392 4.19508 7.22919 -0.027917 0.002735 0.052757
7.38245 3.24038 6.04652 0.003564 -0.004022 0.003318
7.49604 5.00162 6.01564 0.004102 0.010827 0.000001
3.58201 3.12763 15.18056 0.002868 0.012097 -0.004336
2.49184 2.02658 14.29567 -0.011577 -0.003755 -0.007162
3.53663 1.40108 15.59272 0.009410 -0.036791 0.017440
3.34801 7.04243 16.37697 0.006656 0.041433 0.017615
2.51784 6.44594 14.90832 -0.037150 0.003032 -0.014896
3.56646 5.36446 15.86396 0.003493 -0.016817 -0.005713
5.16489 8.91137 16.26452 0.011193 -0.000174 -0.024867
4.92284 10.65798 16.44561 0.013817 0.024192 -0.011413
3.63139 9.63669 15.76362 0.018738 0.004524 -0.019802
0.39304 16.21375 6.42810 -0.002519 -0.001460 0.009834
2.07208 16.65609 6.78234 0.005891 0.002842 0.001434
1.70256 15.29406 5.69874 0.018542 -0.041931 -0.010880
6.23616 7.42119 3.57123 -0.017226 0.016792 0.002042
7.08624 6.73565 4.96513 0.001590 -0.017473 0.056453
7.98961 7.40608 3.59864 0.015930 0.009623 -0.002054
6.97350 9.68404 16.22693 -0.009310 -0.003928 0.012229
7.77751 10.50550 14.86077 0.004989 0.007673 -0.061132
8.63826 10.19267 16.35972 0.041823 -0.003647 0.017035
7.24121 14.79466 1.21646 -0.007804 -0.014323 0.019791
6.73301 16.49817 0.99734 -0.008041 0.001583 0.029667
8.46117 16.11547 1.32961 -0.018889 -0.004109 0.026521
16.18782 15.91535 7.72083 0.019325 -0.021725 -0.007776
15.68386 16.69235 9.20876 0.010893 0.004635 0.082697
14.52569 16.49630 7.88060 -0.017857 -0.003679 0.000534
12.24728 4.40924 2.50351 -0.039364 -0.010817 0.016500
13.63854 5.53277 2.39271 0.019498 0.015727 0.004896
12.65334 5.17612 0.94770 -0.031327 0.027141 -0.046530
16.97433 15.72976 16.87879 -0.002305 -0.001790 -0.001891
15.30673 15.09947 16.94083 -0.005672 -0.005878 -0.009069
15.75179 16.50819 0.64614 -0.016837 0.044312 0.030020
14.27896 2.04203 12.64022 0.015070 -0.010453 -0.001827
13.45401 3.09235 13.81514 0.003386 0.040644 0.025635
12.50415 1.91527 12.88934 -0.004136 -0.005140 -0.003597
0.94140 7.53749 4.66799 0.006070 0.012524 0.003203
1.39429 6.08169 3.75411 0.010305 -0.016665 0.013268
16.94907 6.82441 3.50802 -0.033060 -0.005535 0.006445
14.58056 9.90508 4.15534 -0.037422 0.030104 -0.028664
15.36788 8.36501 4.55861 0.009508 -0.011426 -0.000831
14.62148 9.33646 5.83750 -0.029990 0.006802 0.046013
11.35945 14.37501 10.30666 0.011495 0.029909 -0.006598
10.39669 12.91548 10.14910 -0.032121 -0.024780 -0.021033
10.44765 13.75623 11.69374 -0.028835 0.012932 0.039364
15.70023 13.91675 2.27886 -0.000624 0.014490 0.016533
16.04805 12.31105 2.94814 0.000345 -0.000072 0.001043
14.60050 12.55254 1.96507 -0.031876 -0.008061 0.010833
13.41747 14.41758 12.77604 0.006223 -0.005400 -0.017217
13.03165 16.12648 13.03015 0.007966 0.022038 -0.016810
11.80127 15.02969 12.41036 -0.004340 0.001517 -0.014222
3.47452 11.65034 6.33579 -0.021734 -0.003689 -0.007419
5.24425 11.59808 6.15055 0.037270 -0.011562 -0.017891
4.50568 11.45830 7.76607 0.008831 -0.033327 0.056758
9.17723 8.06430 9.46680 0.013156 -0.006986 -0.005404
8.09683 9.19572 8.62753 -0.003843 0.017272 -0.007087
7.49909 8.22653 9.99364 -0.038977 -0.010152 0.019506
13.35685 16.44748 4.05524 -0.001675 -0.043363 0.030300
14.23586 17.02628 2.63107 0.020297 -0.002462 -0.013588
12.98462 0.90526 3.39818 -0.006324 0.011723 -0.006577
13.68639 3.95015 6.22502 -0.001125 0.010269 0.076364
13.68685 4.75650 4.65788 -0.006784 0.030568 -0.006189
12.90232 3.16930 4.82773 -0.024185 -0.017821 0.000745
15.82263 6.68368 7.05525 0.002219 -0.009573 -0.016108
11.01349 6.33266 8.19106 -0.028655 -0.017135 0.001449
0.67521 9.22629 8.99935 0.017332 0.014998 -0.001758
16.12284 11.86298 11.16636 0.010799 -0.041858 0.132723
10.12398 9.17318 13.47669 0.001281 0.106572 0.046195
9.13467 6.43799 16.49667 -0.070348 0.109566 0.180662
15.03372 6.92258 0.64149 0.019683 -0.016613 -0.016857
10.67499 7.71235 15.51460 -0.009512 0.011256 -0.001853
12.04709 7.08697 14.55185 0.040363 0.008607 -0.031142
10.89492 5.95059 15.28132 -0.000704 -0.024387 0.012483
-----------------------------------------------------------------------------------
total drift: 0.019289 -0.033923 0.088788
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2278.4403996730 eV
energy without entropy= -2278.4667362582 energy(sigma->0) = -2278.44917853
d Force =-0.1012914E-02[-0.375E-01, 0.355E-01] d Energy =-0.4026018E-03-0.610E-03
d Force =-0.4764831E+02[-0.478E+02,-0.475E+02] d Ewald =-0.4764799E+02-0.316E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: 0.000403 1 .order 0.001013 -0.035466 0.037491
(g-gl).g = 0.420E-01 g.g = 0.411E-01 gl.gl = 0.115E+00
g(Force) = 0.411E-01 g(Stress)= 0.000E+00 ortho =-0.944E-03
gamma = 0.36560
trial = 0.87014
opt step = 0.43391 (harmonic = 0.42299) maximal distance =0.00276238
next E = -2278.449721 (d E = -0.00892)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 5 -------------------------------------------
--------------------------------------- Iteration 5( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.7821499E-02 (-0.1226768E+00)
number of electron 1204.0000317 magnetization
augmentation part 53.9732526 magnetization
free energy = -0.227844822667E+04 energy without entropy= -0.227847266562E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2434252E-02 (-0.3727300E-02)
number of electron 1204.0000317 magnetization
augmentation part 53.9765591 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0111
1.0111
free energy = -0.227845066092E+04 energy without entropy= -0.227847495637E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.6742927E-03 (-0.1397762E-03)
number of electron 1204.0000316 magnetization
augmentation part 53.9753382 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3993
1.0185 1.7801
free energy = -0.227844998663E+04 energy without entropy= -0.227847398462E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.2337792E-03 (-0.8716439E-04)
number of electron 1204.0000316 magnetization
augmentation part 53.9744490 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3175
1.9429 1.0048 1.0048
free energy = -0.227844975285E+04 energy without entropy= -0.227847354468E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.1771904E-04 (-0.2865518E-04)
number of electron 1204.0000316 magnetization
augmentation part 53.9750024 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2323
2.1228 1.0481 1.0481 0.7103
free energy = -0.227844973513E+04 energy without entropy= -0.227847347659E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.1489955E-04 (-0.5967988E-05)
number of electron 1204.0000316 magnetization
augmentation part 53.9749739 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2646
2.2722 1.1392 1.1392 0.8861 0.8861
free energy = -0.227844972023E+04 energy without entropy= -0.227847343095E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) : 0.1363666E-04 (-0.4441340E-06)
number of electron 1204.0000316 magnetization
augmentation part 53.9749583 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3856
2.5737 1.7766 1.1177 0.8855 0.9799 0.9799
free energy = -0.227844970659E+04 energy without entropy= -0.227847338912E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.1155846E-04 (-0.1546851E-05)
number of electron 1204.0000316 magnetization
augmentation part 53.9748607 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3539
2.7982 1.8731 1.2613 0.9166 0.9166 0.8557 0.8557
free energy = -0.227844969503E+04 energy without entropy= -0.227847333488E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.1224835E-05 (-0.1622693E-05)
number of electron 1204.0000316 magnetization
augmentation part 53.9748607 magnetization
free energy = -0.227844969381E+04 energy without entropy= -0.227847332161E+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 -89.5410 2 -90.0152 3 -90.3334 4 -88.7142 5 -89.6800
6 -88.9456 7 -90.0600 8 -89.3163 9 -89.3000 10 -88.8785
11 -89.1096 12 -88.9131 13 -89.4573 14 -88.7816 15 -88.6313
16 -89.9282 17 -89.9467 18 -90.1883 19 -91.0510 20 -89.6489
21 -88.6994 22 -89.5412 23 -89.0575 24 -88.2320 25 -90.1673
26 -89.1063 27 -89.3319 28 -90.1083 29 -89.1574 30 -89.2097
31 -87.7158 32 -89.2068 33 -89.3813 34 -89.1933 35 -90.0509
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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 -5237.35681 -8331.48709 -4886.28399 647.76785 -1714.99614 943.94656
Hartree 12993.28009 10473.52890 12514.23565 415.81132 -1720.57414 454.50218
E(xc) -4964.12544 -4965.78650 -4962.67850 1.46156 0.59172 1.39296
Local -22705.76146-17136.53584-22490.19929 -1029.92141 3488.12428 -1323.66893
n-local -582.19138 -585.50183 -541.57649 -12.47451 -3.63963 6.61263
augment 254.98188 256.96816 245.23797 0.64320 -2.25370 -5.09819
Kinetic 19032.61642 19115.46017 18869.59395 -20.11167 -37.08686 -104.75696
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -203.9491763 -168.7465033 -247.0631600 3.1763223 10.1655220 -27.0697594
in kB -64.4575958 -53.3318845 -78.0836560 1.0038682 3.2127862 -8.5553256
external PRESSURE = -65.2910454 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 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
0.000000000 0.000000000 17.235750000 0.000000000 0.000000000 0.058018943
length of vectors
17.150000000 17.150000000 17.235750000 0.058309038 0.058309038 0.058018943
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.184E+02 0.170E+02 0.278E+02 -.171E-12 -.711E-12 -.385E-12 0.184E+02 -.171E+02 -.277E+02 -.511E-02 -.399E-03 0.361E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68261 1.48088 17.15415 -0.010094 0.009757 0.020710
4.51266 1.47398 6.62284 0.005689 -0.016799 0.028480
16.87647 4.72634 0.69010 0.003230 -0.008663 -0.049763
5.33734 4.12218 5.07739 -0.029907 -0.005112 0.065469
1.70036 1.81375 9.05186 0.016434 0.002398 -0.004662
4.82090 1.79627 13.52481 -0.005822 -0.021008 0.011662
1.63909 4.67005 10.66361 -0.016767 -0.025751 -0.001299
4.62788 4.61715 12.05302 -0.015476 -0.031535 -0.019419
0.30312 7.88900 17.08682 0.004570 -0.008322 0.011717
4.34547 7.13384 6.17995 0.000582 -0.011354 0.007883
1.16306 10.23215 2.24411 0.011083 -0.013566 -0.008011
4.20960 9.48784 3.77715 0.017784 -0.007445 -0.008628
1.47787 6.44333 7.97934 -0.001502 0.036423 -0.020137
4.95283 6.83447 14.49920 0.002778 -0.010764 0.001851
5.07855 9.97618 13.93046 0.009469 -0.002086 -0.015083
1.38369 13.25080 0.05325 -0.016157 -0.000078 0.006502
4.49204 13.77643 7.08813 0.011530 -0.015349 0.010452
1.68697 15.88185 2.20572 0.022031 0.023166 0.016270
4.13381 15.98120 4.67545 0.029929 -0.001573 -0.002902
1.47515 14.59577 8.01966 0.012763 -0.029261 -0.041465
4.43423 13.02150 14.86335 -0.019267 0.013729 -0.010138
1.60869 16.18337 10.77659 0.015648 0.008758 -0.003748
4.64896 15.86209 12.43733 -0.007558 0.023675 -0.007108
6.90212 2.10315 15.77439 0.049576 0.015749 0.033726
9.98149 1.59624 6.57157 0.001470 -0.008183 -0.003779
7.06093 5.23437 2.95598 0.010552 -0.028636 0.076435
9.74786 4.05682 4.29867 -0.006681 0.020823 0.018760
7.27080 1.45339 8.47507 0.005262 0.004223 -0.001924
9.87768 2.04164 14.69524 -0.007572 -0.032272 0.025185
7.52362 4.33744 10.04445 -0.017190 -0.014529 -0.003289
9.80258 4.37561 12.50132 0.068335 -0.098844 -0.110611
7.22693 7.00097 0.33083 -0.041286 0.000596 0.029975
9.98836 7.34729 5.68895 -0.014163 -0.012734 -0.001129
6.98956 9.88785 2.02736 0.009857 -0.011033 -0.002224
9.74377 10.16878 3.90615 -0.005346 -0.017618 -0.009384
7.65338 6.85563 7.94003 -0.015331 -0.014121 0.016040
7.64059 11.17310 11.37739 -0.010140 0.010623 -0.003365
10.27120 11.37066 12.93060 -0.005051 0.058965 -0.014123
7.19060 12.19059 16.68778 -0.024670 -0.013840 -0.032349
10.24592 13.24606 6.62153 -0.001286 0.015945 0.011639
7.11778 15.96806 3.34589 -0.001052 -0.011260 0.006351
9.99168 15.98242 4.72094 -0.034453 0.001031 0.016732
7.47254 13.64223 8.66246 -0.007245 0.005090 0.000539
10.23223 13.78648 14.84801 0.018740 0.022158 -0.013517
7.36066 16.13895 10.65827 -0.019956 0.012871 -0.001900
9.58472 16.50572 13.08415 -0.003211 -0.041548 -0.008570
12.33795 1.15327 16.80273 0.017771 -0.001164 -0.003703
15.96993 1.31275 7.56701 0.000393 0.004940 0.017147
14.07110 3.25343 1.49496 -0.008012 0.007373 0.014206
15.38600 2.99016 4.67651 0.006775 0.020041 0.017919
12.91522 1.80075 9.01101 0.000436 -0.009931 -0.003332
15.45945 0.15014 15.65529 -0.016710 0.004488 0.016718
13.02673 3.86553 11.49253 -0.006851 0.034477 0.021432
15.90077 5.01619 12.33065 0.017267 0.014974 -0.004803
13.26802 8.02167 17.04855 -0.044737 0.028303 -0.010524
16.99981 5.51923 5.60804 0.001147 -0.004342 -0.015883
12.13591 10.55430 1.54479 -0.010482 -0.003068 -0.006683
16.79918 10.30352 5.18643 -0.028588 0.001789 0.010388
15.29377 8.17116 14.46695 0.003347 -0.010159 0.008720
12.36241 12.13903 11.15145 -0.035793 0.011009 0.044515
14.93203 11.27048 13.00268 -0.056980 -0.031719 -0.008825
12.63025 13.57344 16.91406 0.001736 -0.012165 0.003847
16.03745 13.07310 6.83227 -0.007387 -0.010645 0.003553
11.95356 16.26295 2.02871 -0.008923 -0.009979 0.010115
14.36210 13.41548 4.32982 -0.007393 0.005359 0.014861
13.17843 13.25414 8.53514 0.003697 0.023925 -0.003890
15.66581 13.27959 15.35072 -0.007752 0.001761 -0.013075
13.63905 15.76990 10.73755 0.009739 0.014457 -0.003329
16.18651 15.95345 12.80291 0.019573 -0.005488 0.012950
1.36988 0.57123 1.56333 0.021098 -0.035407 -0.049001
0.90885 3.41937 0.01332 -0.038948 -0.022444 0.079606
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10.39629 12.91520 10.14802 -0.012563 -0.009931 0.004842
10.44725 13.75643 11.69480 -0.013690 0.006174 0.009996
15.70057 13.91711 2.27801 -0.006594 0.001108 0.022864
16.04839 12.31079 2.94841 -0.007684 0.005724 -0.004260
14.60027 12.55211 1.96356 -0.015979 0.000676 0.027062
13.41770 14.41713 12.77692 -0.000307 0.005273 -0.023621
13.03165 16.12677 13.03137 0.005151 0.010580 -0.026408
11.80079 15.02956 12.41059 0.010790 0.004745 -0.011885
3.47404 11.65008 6.33524 -0.002567 0.002156 0.006008
5.24459 11.59777 6.14961 0.016232 -0.002336 0.004720
4.50566 11.45790 7.76780 0.005854 -0.016171 0.011059
9.17783 8.06437 9.46739 -0.004817 -0.004911 -0.012619
8.09689 9.19621 8.62685 -0.003345 0.001028 0.007530
7.49875 8.22670 9.99527 -0.019633 -0.008495 -0.009775
13.35698 16.44721 4.05703 -0.002020 -0.023563 -0.005055
14.23639 17.02635 2.63050 0.002837 -0.002933 0.001798
12.98454 0.90586 3.39872 -0.001375 -0.006402 -0.012776
13.68620 3.95037 6.22681 0.001204 0.004420 0.026196
13.68688 4.75695 4.65712 -0.004149 0.008867 0.009699
12.90194 3.16912 4.82717 -0.005161 -0.005201 0.010805
15.82230 6.68375 7.05532 0.011169 0.008455 0.011686
11.01327 6.33205 8.19198 -0.010593 0.001777 -0.014245
0.67543 9.22689 8.99905 0.004588 -0.003432 0.005303
16.12345 11.86292 11.16606 -0.011060 -0.007810 0.035832
10.12403 9.17335 13.47682 -0.000397 0.040673 0.016716
9.13452 6.43865 16.49774 -0.022128 0.024546 0.040882
15.03404 6.92239 0.64137 0.005303 -0.006114 -0.007242
10.67450 7.71263 15.51464 0.005388 -0.000985 -0.002861
12.04718 7.08711 14.54994 0.024465 0.003676 0.008294
10.89443 5.95008 15.28093 0.008595 0.000661 0.010013
-----------------------------------------------------------------------------------
total drift: 0.020950 -0.036494 0.086507
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2278.4496938100 eV
energy without entropy= -2278.4733216113 energy(sigma->0) = -2278.45756974
d Force = 0.9432484E-02[ 0.692E-04, 0.188E-01] d Energy = 0.9294137E-02 0.138E-03
d Force = 0.2393450E+02[ 0.239E+02, 0.240E+02] d Ewald = 0.2393446E+02 0.391E-04
--------------------------------------------------------------------------------------------------------
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--------------------------------------- Ionic step 6 -------------------------------------------
--------------------------------------- Iteration 6( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.5108540E-02 (-0.2179367E+00)
number of electron 1204.0000311 magnetization
augmentation part 53.9881659 magnetization
free energy = -0.227845480357E+04 energy without entropy= -0.227847841012E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.3342791E-02 (-0.4738346E-02)
number of electron 1204.0000311 magnetization
augmentation part 53.9853588 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9431
0.9431
free energy = -0.227845814637E+04 energy without entropy= -0.227848178895E+04
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--------------------------------------- Iteration 6( 3) ---------------------------------------