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 16:16:43
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 1.94 70 1.99
2 0.263 0.086 0.384- 129 1.65 159 1.67 147 1.68 73 1.93
3 0.984 0.276 0.040- 217 1.48 229 1.62 138 1.64 71 1.88
4 0.311 0.240 0.295- 129 1.67 130 1.68 107 1.84 72 1.87
5 0.099 0.106 0.525- 131 1.65 132 1.65 134 1.66 73 1.93
6 0.281 0.105 0.785- 153 1.64 133 1.64 165 1.64 108 1.85
7 0.096 0.272 0.619- 134 1.64 142 1.65 136 1.65 194 1.68
8 0.270 0.269 0.699- 133 1.64 135 1.65 136 1.70 74 1.89
9 0.018 0.460 0.991- 221 1.48 138 1.75 81 1.90 75 1.91
10 0.253 0.416 0.359- 139 1.69 72 1.89 77 1.93 90 1.94
11 0.068 0.597 0.130- 200 1.69 76 1.93 82 1.93 75 1.94
12 0.245 0.553 0.219- 219 1.47 140 1.64 139 1.67 76 1.92
13 0.086 0.376 0.463- 142 1.64 141 1.65 144 1.67 77 1.88
14 0.289 0.399 0.841- 143 1.68 135 1.68 109 1.86 91 1.97
15 0.296 0.582 0.808- 143 1.73 110 1.91 79 1.94 80 1.97
16 0.081 0.773 0.003- 155 1.73 146 1.77 82 1.93 85 1.94
17 0.262 0.803 0.411- 150 1.69 145 1.69 184 1.70 124 1.84
18 0.098 0.926 0.128- 236 1.49 146 1.68 149 1.79 70 1.96
19 0.241 0.932 0.271- 147 1.64 145 1.64 149 1.69 148 1.70
20 0.086 0.851 0.465- 152 1.64 151 1.68 150 1.70 111 1.85
21 0.258 0.759 0.862- 189 1.66 79 1.96 83 1.98 85 2.01
22 0.094 0.944 0.625- 132 1.65 152 1.67 213 1.67 84 1.87
23 0.271 0.925 0.722- 153 1.65 154 1.68 84 1.88 83 1.94
24 0.403 0.123 0.915- 223 1.49 224 1.50 165 1.65 88 1.85
25 0.582 0.093 0.381- 158 1.66 156 1.68 180 1.70 97 1.94
26 0.412 0.305 0.172- 166 1.67 130 1.67 157 1.68 112 1.83
27 0.568 0.237 0.249- 225 1.49 157 1.66 156 1.69 86 1.90
28 0.424 0.085 0.492- 162 1.62 160 1.64 158 1.67 159 1.68
29 0.576 0.119 0.853- 161 1.64 187 1.66 196 1.73 88 1.86
30 0.439 0.253 0.583- 164 1.64 162 1.67 172 1.69 74 1.92
31 0.572 0.255 0.725- 163 1.57 161 1.74 164 1.75 87 1.95
32 0.421 0.408 0.019- 177 1.65 168 1.66 166 1.70 91 1.99
33 0.582 0.428 0.330- 202 1.65 171 1.65 167 1.66 86 1.90
34 0.408 0.577 0.118- 178 1.61 140 1.67 168 1.68 170 1.70
35 0.568 0.593 0.227- 170 1.66 167 1.67 169 1.69 89 2.15
36 0.446 0.400 0.461- 172 1.67 171 1.67 125 1.85 90 1.94
37 0.445 0.651 0.660- 226 1.48 176 1.66 80 1.94 92 1.96
38 0.599 0.663 0.750- 174 1.63 173 1.64 176 1.65 175 1.67
39 0.419 0.711 0.968- 227 1.52 189 1.75 113 1.91 178 1.93 93 2.07
40 0.597 0.772 0.384- 179 1.70 183 1.73 209 1.76 89 2.05
41 0.415 0.931 0.194- 148 1.58 182 1.58 114 1.81
42 0.583 0.932 0.274- 180 1.64 179 1.64 181 1.67 182 1.71
43 0.436 0.795 0.503- 186 1.64 184 1.73 183 1.73 92 1.94
44 0.597 0.804 0.862- 185 1.66 216 1.68 174 1.69 93 1.84
45 0.429 0.941 0.618- 154 1.64 160 1.65 188 1.65 186 1.65
46 0.559 0.962 0.759- 228 1.47 185 1.64 187 1.64 188 1.66
47 0.719 0.067 0.975- 196 1.65 190 1.68 191 1.71 100 1.88
48 0.931 0.077 0.439- 131 1.67 115 1.86 96 1.87 94 1.92
49 0.821 0.190 0.087- 191 1.62 116 1.83 95 1.89
50 0.897 0.174 0.271- 192 1.66 127 1.86 94 1.88 95 1.97
51 0.753 0.105 0.523- 193 1.66 96 1.91 98 1.93 97 2.00
52 0.901 0.009 0.908- 137 1.69 212 1.69 117 1.86 100 1.89
53 0.760 0.226 0.667- 193 1.67 195 1.73 118 1.86 87 1.87
54 0.927 0.293 0.715- 230 1.49 195 1.68 194 1.71 99 1.99
55 0.774 0.468 0.989- 207 1.64 198 1.64 197 1.65 206 1.65
56 0.991 0.322 0.325- 192 1.64 201 1.65 141 1.66 119 1.86
57 0.708 0.615 0.090- 232 1.49 198 1.66 169 1.69 103 1.90
58 0.979 0.601 0.301- 231 1.49 199 1.65 200 1.66 120 1.86
59 0.892 0.476 0.839- 206 1.69 102 1.91 81 1.91 99 1.96
60 0.721 0.708 0.647- 175 1.66 210 1.67 205 1.68 121 1.89
61 0.871 0.657 0.754- 204 1.66 203 1.66 205 1.68 102 1.88
62 0.737 0.791 0.981- 216 1.66 215 1.72 103 1.92 105 1.93
63 0.935 0.762 0.396- 199 1.64 151 1.68 208 1.69 104 1.85
64 0.697 0.948 0.118- 190 1.68 181 1.73 126 1.87 105 1.90
65 0.837 0.782 0.251- 237 1.49 235 1.49 122 1.87 104 1.89
66 0.768 0.773 0.495- 210 1.66 208 1.67 211 1.68 209 1.74
67 0.913 0.774 0.891- 203 1.66 215 1.71 155 1.74 106 1.96
68 0.795 0.920 0.623- 214 1.71 211 1.71 123 1.87 98 1.92
69 0.944 0.930 0.743- 213 1.67 214 1.68 212 1.69 106 1.92
70 0.080 0.033 0.091- 238 1.11 273 1.11 18 1.96 1 1.99
71 0.053 0.199 0.001- 274 1.11 239 1.11 3 1.88 1 1.94
72 0.235 0.317 0.314- 240 1.10 275 1.10 4 1.87 10 1.89
73 0.188 0.125 0.459- 241 1.11 276 1.11 5 1.93 2 1.93
74 0.339 0.293 0.617- 242 1.10 277 1.11 8 1.89 30 1.92
75 0.994 0.532 0.073- 243 1.10 278 1.10 9 1.91 11 1.94
76 0.162 0.537 0.145- 244 1.10 279 1.11 12 1.92 11 1.93
77 0.165 0.441 0.424- 280 1.10 245 1.10 13 1.88 10 1.93
78 1.000 0.489 0.535- 222 1.10 373 1.10 220 1.10 144 1.43
79 0.233 0.674 0.791- 281 1.10 246 1.11 15 1.94 21 1.96
80 0.376 0.590 0.726- 282 1.11 247 1.11 37 1.94 15 1.97
81 0.989 0.496 0.891- 283 1.10 248 1.11 9 1.90 59 1.91
82 0.085 0.702 0.091- 249 1.10 284 1.11 11 1.93 16 1.93
83 0.281 0.863 0.816- 285 1.11 250 1.11 23 1.94 21 1.98
84 0.184 0.894 0.663- 251 1.10 286 1.10 22 1.87 23 1.88
85 0.178 0.757 0.948- 252 1.11 287 1.11 16 1.94 21 2.01
86 0.612 0.336 0.275- 288 1.11 253 1.11 27 1.90 33 1.90
87 0.672 0.289 0.684- 289 1.10 254 1.10 53 1.87 31 1.95
88 0.499 0.170 0.910- 290 1.10 255 1.11 24 1.85 29 1.86
89 0.592 0.668 0.325- 291 1.11 256 1.11 40 2.05 35 2.15
90 0.340 0.424 0.432- 257 1.11 292 1.11 36 1.94 10 1.94
91 0.380 0.394 0.912- 258 1.11 293 1.11 14 1.97 32 1.99
92 0.402 0.715 0.575- 259 1.11 294 1.11 43 1.94 37 1.96
93 0.515 0.751 0.907- 260 1.10 295 1.11 44 1.84 39 2.07
94 0.924 0.084 0.328- 296 1.10 261 1.11 50 1.88 48 1.92
95 0.892 0.148 0.160- 262 1.09 297 1.10 49 1.89 50 1.97
96 0.856 0.135 0.491- 263 1.10 298 1.11 48 1.87 51 1.91
97 0.680 0.118 0.433- 299 1.10 264 1.11 25 1.94 51 2.00
98 0.741 0.007 0.578- 265 1.11 300 1.11 68 1.92 51 1.93
99 0.898 0.369 0.798- 266 1.11 301 1.11 59 1.96 54 1.99
100 0.792 0.022 0.907- 267 1.10 302 1.10 47 1.88 52 1.89
101 0.686 0.408 0.449- 233 1.10 372 1.10 234 1.10 202 1.42
102 0.857 0.548 0.762- 303 1.10 268 1.11 61 1.88 59 1.91
103 0.688 0.696 0.015- 269 1.10 304 1.11 57 1.90 62 1.92
104 0.910 0.832 0.318- 270 1.09 305 1.10 63 1.85 65 1.89
105 0.738 0.854 0.075- 271 1.10 306 1.11 64 1.90 62 1.93
106 0.957 0.839 0.807- 272 1.10 307 1.11 69 1.92 67 1.96
107 0.397 0.243 0.359- 310 1.09 309 1.09 308 1.10 4 1.84
108 0.203 0.123 0.857- 311 1.09 313 1.10 312 1.10 6 1.85
109 0.201 0.373 0.899- 314 1.09 316 1.10 315 1.10 14 1.86
110 0.276 0.571 0.917- 318 1.09 317 1.09 319 1.11 15 1.91
111 0.081 0.922 0.384- 320 1.09 321 1.09 322 1.10 20 1.85
112 0.414 0.398 0.225- 324 1.09 323 1.09 325 1.10 26 1.83
113 0.447 0.611 0.925- 326 1.08 327 1.10 328 1.10 39 1.91
114 0.433 0.924 0.090- 331 1.10 330 1.10 329 1.12 41 1.81
115 0.908 0.975 0.471- 332 1.09 334 1.10 333 1.10 48 1.86
116 0.763 0.277 0.108- 336 1.09 337 1.10 335 1.10 49 1.83
117 0.928 0.933 0.981- 339 1.09 338 1.10 340 1.10 52 1.86
118 0.779 0.152 0.745- 343 1.10 341 1.10 342 1.10 53 1.86
119 0.033 0.384 0.247- 344 1.09 345 1.10 346 1.10 56 1.86
120 0.886 0.548 0.285- 348 1.09 347 1.10 349 1.10 58 1.86
121 0.645 0.786 0.629- 350 1.09 352 1.09 351 1.10 60 1.89
122 0.889 0.759 0.158- 355 1.09 353 1.10 354 1.10 65 1.87
123 0.750 0.890 0.717- 358 1.08 356 1.10 357 1.10 68 1.87
124 0.258 0.697 0.394- 359 1.10 360 1.10 361 1.10 17 1.84
125 0.475 0.479 0.528- 363 1.09 364 1.10 362 1.10 36 1.85
126 0.773 0.993 0.182- 367 1.09 365 1.10 366 1.10 64 1.87
127 0.802 0.220 0.299- 369 1.09 368 1.10 370 1.10 50 1.86
128 0.666 0.403 0.896- 380 1.09 378 1.10 379 1.10 207 1.44
129 0.273 0.153 0.316- 2 1.65 4 1.67
130 0.337 0.249 0.201- 26 1.67 4 1.68
131 0.021 0.099 0.469- 5 1.65 48 1.67
132 0.107 0.030 0.585- 5 1.65 22 1.65
133 0.279 0.176 0.721- 6 1.64 8 1.64
134 0.089 0.183 0.583- 7 1.64 5 1.66
135 0.291 0.327 0.773- 8 1.65 14 1.68
136 0.175 0.280 0.674- 7 1.65 8 1.70
137 0.952 0.082 0.951- 1 1.68 52 1.69
138 0.981 0.365 0.006- 3 1.64 9 1.75
139 0.253 0.482 0.286- 12 1.67 10 1.69
140 0.329 0.565 0.174- 12 1.64 34 1.67
141 0.056 0.312 0.396- 13 1.65 56 1.66
142 0.109 0.332 0.544- 13 1.64 7 1.65
143 0.279 0.483 0.793- 14 1.68 15 1.73
144 0.006 0.429 0.478- 78 1.43 13 1.67
145 0.250 0.855 0.328- 19 1.64 17 1.69
146 0.097 0.860 0.056- 18 1.68 16 1.77
147 0.239 0.008 0.329- 19 1.64 2 1.68
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 1.68
152 0.066 0.885 0.552- 20 1.64 22 1.67
153 0.267 0.019 0.745- 6 1.64 23 1.65
154 0.346 0.917 0.660- 45 1.64 23 1.68
155 0.993 0.767 0.953- 16 1.73 67 1.74
156 0.564 0.168 0.321- 25 1.68 27 1.69
157 0.490 0.250 0.195- 27 1.66 26 1.68
158 0.504 0.079 0.437- 25 1.66 28 1.67
159 0.347 0.072 0.433- 2 1.67 28 1.68
160 0.423 0.018 0.560- 28 1.64 45 1.65
161 0.594 0.167 0.772- 29 1.64 31 1.74
162 0.421 0.169 0.535- 28 1.62 30 1.67
163 0.535 0.314 0.785- 31 1.57
164 0.510 0.240 0.645- 30 1.64 31 1.75
165 0.366 0.105 0.828- 6 1.64 24 1.65
166 0.401 0.331 0.079- 26 1.67 32 1.70
167 0.574 0.507 0.273- 33 1.66 35 1.67
168 0.411 0.491 0.068- 32 1.66 34 1.68
169 0.637 0.603 0.157- 35 1.69 57 1.69
170 0.483 0.589 0.180- 35 1.66 34 1.70
171 0.506 0.407 0.384- 33 1.65 36 1.67
172 0.460 0.317 0.511- 36 1.67 30 1.69
173 0.591 0.586 0.806- 375 0.97 38 1.64
174 0.634 0.736 0.801- 38 1.63 44 1.69
175 0.661 0.639 0.680- 60 1.66 38 1.67
176 0.514 0.692 0.715- 38 1.65 37 1.66
177 0.516 0.404 0.003- 376 0.97 32 1.65
178 0.401 0.653 0.063- 34 1.61 39 1.93
179 0.600 0.852 0.325- 42 1.64 40 1.70
180 0.595 0.012 0.325- 42 1.64 25 1.70
181 0.624 0.935 0.186- 42 1.67 64 1.73
182 0.485 0.929 0.254- 41 1.58 42 1.71
183 0.515 0.780 0.442- 40 1.73 43 1.73
184 0.352 0.818 0.452- 17 1.70 43 1.73
185 0.571 0.880 0.807- 46 1.64 44 1.66
186 0.457 0.870 0.559- 43 1.64 45 1.65
187 0.546 0.031 0.825- 46 1.64 29 1.66
188 0.491 0.954 0.691- 45 1.65 46 1.66
189 0.339 0.738 0.912- 21 1.66 39 1.75
190 0.679 0.011 0.044- 47 1.68 64 1.68
191 0.772 0.133 0.029- 49 1.62 47 1.71
192 0.969 0.238 0.284- 56 1.64 50 1.66
193 0.737 0.177 0.585- 51 1.66 53 1.67
194 0.012 0.298 0.664- 7 1.68 54 1.71
195 0.847 0.276 0.662- 54 1.68 53 1.73
196 0.652 0.105 0.917- 47 1.65 29 1.73
197 0.833 0.434 0.057- 377 0.98 55 1.65
198 0.727 0.540 0.032- 55 1.64 57 1.66
199 0.959 0.681 0.351- 63 1.64 58 1.65
200 0.025 0.615 0.217- 58 1.66 11 1.69
201 0.911 0.358 0.363- 371 0.98 56 1.65
202 0.655 0.455 0.388- 101 1.42 33 1.65
203 0.892 0.693 0.842- 67 1.66 61 1.66
204 0.950 0.674 0.700- 374 0.97 61 1.66
205 0.797 0.702 0.708- 61 1.68 60 1.68
206 0.824 0.487 0.910- 55 1.65 59 1.69
207 0.712 0.398 0.965- 128 1.44 55 1.64
208 0.851 0.755 0.447- 66 1.67 63 1.69
209 0.685 0.778 0.437- 66 1.74 40 1.76
210 0.757 0.699 0.557- 66 1.66 60 1.67
211 0.789 0.852 0.550- 66 1.68 68 1.71
212 0.927 0.996 0.814- 69 1.69 52 1.69
213 0.029 0.947 0.697- 22 1.67 69 1.67
214 0.884 0.933 0.665- 69 1.68 68 1.71
215 0.829 0.788 0.942- 67 1.71 62 1.72
216 0.675 0.827 0.916- 62 1.66 44 1.68
217 0.987 0.280 0.126- 3 1.48
218 0.096 0.057 0.937- 1 1.48
219 0.229 0.626 0.262- 12 1.47
220 0.013 0.467 0.594- 78 1.10
221 0.103 0.445 0.994- 9 1.48
222 0.939 0.512 0.535- 78 1.10
223 0.408 0.047 0.959- 24 1.49
224 0.346 0.173 0.959- 24 1.50
225 0.625 0.200 0.195- 27 1.49
226 0.488 0.590 0.617- 37 1.48
227 0.411 0.779 0.024- 39 1.52
228 0.630 0.984 0.716- 46 1.47
229 0.897 0.241 0.027- 3 1.62
230 0.940 0.222 0.764- 54 1.49
231 0.035 0.557 0.351- 58 1.49
232 0.779 0.628 0.138- 57 1.49
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 1.10
243 0.947 0.571 0.052- 75 1.10
244 0.141 0.477 0.153- 76 1.10
245 0.131 0.484 0.389- 77 1.10
246 0.170 0.662 0.800- 79 1.11
247 0.339 0.560 0.681- 80 1.11
248 0.036 0.477 0.851- 81 1.11
249 0.050 0.734 0.134- 82 1.10
250 0.344 0.868 0.831- 83 1.11
251 0.159 0.843 0.694- 84 1.10
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 1.10
255 0.494 0.228 0.880- 88 1.11
256 0.654 0.648 0.331- 89 1.11
257 0.343 0.489 0.438- 90 1.11
258 0.398 0.332 0.903- 91 1.11
259 0.375 0.668 0.540- 92 1.11
260 0.548 0.697 0.913- 93 1.10
261 0.981 0.064 0.304- 94 1.11
262 0.888 0.085 0.156- 95 1.09
263 0.851 0.195 0.468- 96 1.10
264 0.720 0.106 0.384- 97 1.11
265 0.698 0.975 0.542- 98 1.11
266 0.928 0.340 0.847- 99 1.11
267 0.780 0.053 0.852- 100 1.10
268 0.793 0.537 0.762- 102 1.11
269 0.676 0.662 0.961- 103 1.10
270 0.884 0.885 0.343- 104 1.09
271 0.724 0.810 0.120- 105 1.10
272 0.974 0.791 0.767- 106 1.10
273 0.139 0.061 0.088- 70 1.11
274 0.062 0.213 0.938- 71 1.11
275 0.206 0.328 0.258- 72 1.10
276 0.230 0.153 0.501- 73 1.11
277 0.305 0.288 0.563- 74 1.11
278 0.966 0.498 0.120- 75 1.10
279 0.191 0.537 0.088- 76 1.11
280 0.187 0.476 0.474- 77 1.10
281 0.238 0.695 0.730- 79 1.10
282 0.418 0.544 0.741- 80 1.11
283 0.994 0.560 0.895- 81 1.10
284 0.146 0.713 0.109- 82 1.11
285 0.253 0.903 0.860- 83 1.11
286 0.209 0.869 0.610- 84 1.10
287 0.216 0.779 0.995- 85 1.11
288 0.669 0.322 0.302- 86 1.11
289 0.688 0.335 0.726- 87 1.10
290 0.519 0.181 0.970- 88 1.10
291 0.561 0.633 0.369- 89 1.11
292 0.309 0.407 0.486- 90 1.11
293 0.426 0.426 0.880- 91 1.11
294 0.352 0.747 0.599- 92 1.11
295 0.483 0.741 0.851- 93 1.11
296 0.882 0.038 0.311- 94 1.10
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 1.10
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 1.10
303 0.877 0.526 0.705- 102 1.10
304 0.631 0.722 0.031- 103 1.11
305 0.961 0.849 0.283- 104 1.10
306 0.800 0.866 0.085- 105 1.11
307 0.013 0.857 0.833- 106 1.11
308 0.379 0.245 0.420- 107 1.10
309 0.430 0.189 0.351- 107 1.09
310 0.437 0.292 0.349- 107 1.09
311 0.209 0.182 0.881- 108 1.09
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 1.09
315 0.147 0.376 0.865- 109 1.10
316 0.208 0.313 0.921- 109 1.10
317 0.301 0.520 0.944- 110 1.09
318 0.287 0.622 0.954- 110 1.09
319 0.212 0.562 0.915- 110 1.11
320 0.023 0.945 0.373- 111 1.09
321 0.121 0.971 0.394- 111 1.09
322 0.099 0.892 0.330- 111 1.10
323 0.364 0.433 0.207- 112 1.09
324 0.413 0.393 0.288- 112 1.09
325 0.466 0.432 0.209- 112 1.10
326 0.407 0.565 0.941- 113 1.08
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 1.12
330 0.393 0.962 0.058- 114 1.10
331 0.493 0.940 0.077- 114 1.10
332 0.944 0.928 0.448- 115 1.09
333 0.915 0.973 0.535- 115 1.10
334 0.847 0.962 0.457- 115 1.10
335 0.714 0.257 0.145- 116 1.10
336 0.795 0.323 0.139- 116 1.09
337 0.738 0.302 0.055- 116 1.10
338 0.990 0.917 0.979- 117 1.10
339 0.892 0.880 0.983- 117 1.09
340 0.918 0.963 0.038- 117 1.10
341 0.833 0.119 0.733- 118 1.10
342 0.785 0.180 0.802- 118 1.10
343 0.729 0.112 0.748- 118 1.10
344 0.055 0.440 0.271- 119 1.09
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 1.09
349 0.852 0.544 0.339- 120 1.10
350 0.662 0.838 0.598- 121 1.09
351 0.606 0.753 0.589- 121 1.10
352 0.609 0.802 0.679- 121 1.09
353 0.916 0.812 0.132- 122 1.10
354 0.936 0.718 0.171- 122 1.10
355 0.851 0.732 0.114- 122 1.09
356 0.782 0.841 0.741- 123 1.10
357 0.760 0.940 0.756- 123 1.10
358 0.688 0.876 0.720- 123 1.08
359 0.203 0.679 0.368- 124 1.10
360 0.306 0.676 0.357- 124 1.10
361 0.263 0.668 0.451- 124 1.10
362 0.535 0.470 0.549- 125 1.10
363 0.472 0.536 0.500- 125 1.09
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 1.09
368 0.798 0.230 0.362- 127 1.10
369 0.798 0.277 0.270- 127 1.09
370 0.752 0.185 0.280- 127 1.10
371 0.923 0.390 0.409- 201 0.98
372 0.642 0.369 0.475- 101 1.10
373 0.039 0.538 0.522- 78 1.10
374 0.940 0.692 0.648- 204 0.97
375 0.590 0.535 0.782- 173 0.97
376 0.533 0.375 0.957- 177 0.97
377 0.877 0.404 0.037- 197 0.98
378 0.622 0.450 0.900- 128 1.10
379 0.702 0.413 0.844- 128 1.10
380 0.635 0.347 0.887- 128 1.09
LATTYP: Found a simple tetragonal cell.
ALAT = 17.1500000000
C/A-ratio = 0.9950000000
Lattice vectors:
A1 = ( -17.1500000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 17.1500000000)
A3 = ( 0.0000000000, 17.0642500000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 5018.9799
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.000000000 0.058309038 0.000000000 0.000000000
0.000000000 17.064250000 0.000000000 0.000000000 0.058602048 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.150000000 17.064250000 17.150000000 0.058309038 0.058602048 0.058309038
position of ions in fractional coordinates (direct lattice)
0.039801470 0.086411720 0.995267530
0.263085910 0.085940970 0.384296470
0.984021480 0.275563110 0.039917460
0.311105700 0.240357650 0.294644050
0.099203260 0.105765740 0.525168280
0.281077350 0.104674760 0.784621700
0.095556300 0.272235800 0.618826770
0.269804260 0.269150480 0.699242920
0.017734770 0.459943440 0.991396880
0.253369740 0.415885500 0.358608840
0.067919990 0.596589120 0.130047290
0.245394410 0.553300480 0.219122760
0.086218540 0.375876250 0.462869980
0.288839670 0.398568920 0.841272910
0.296100850 0.581703590 0.808100870
0.080706400 0.772650410 0.003010690
0.261939330 0.803198170 0.411336480
0.098355930 0.926164260 0.128008300
0.241079980 0.931862570 0.271206080
0.086065670 0.850904500 0.465202210
0.258491780 0.759289130 0.862320300
0.093929570 0.943671740 0.625343740
0.271018320 0.924911250 0.721602760
0.402564130 0.122691520 0.915415190
0.582118490 0.093062250 0.381344890
0.411757120 0.305137030 0.171583090
0.568432590 0.236658920 0.249359230
0.423952210 0.084801150 0.491688890
0.575902940 0.119007800 0.852687270
0.438588510 0.252902600 0.582806000
0.571680550 0.255151810 0.725302770
0.421401360 0.408233440 0.019111060
0.582414650 0.428352460 0.329952680
0.407583750 0.576544720 0.117604920
0.568154320 0.593003100 0.226741570
0.446140860 0.399754550 0.460668380
0.445466170 0.651490130 0.660095490
0.598847750 0.662994110 0.750242830
0.419203020 0.710655570 0.968401670
0.597454140 0.772276400 0.384127500
0.414992860 0.931085020 0.194222030
0.582517260 0.931911440 0.273963400
0.435701260 0.795392430 0.502559030
0.596622650 0.803917130 0.861518000
0.429129990 0.941034850 0.618370670
0.558956010 0.962418370 0.759140790
0.719467940 0.067262850 0.974861830
0.931187430 0.076529000 0.439073900
0.820522610 0.189786950 0.086712430
0.897160300 0.174362830 0.271359190
0.753093030 0.104915550 0.522725950
0.901299910 0.008825940 0.908399090
0.759560420 0.225574930 0.666828990
0.927137000 0.292515450 0.715410720
0.773579000 0.467730420 0.989243450
0.991163240 0.321778850 0.325312840
0.707681300 0.615460560 0.089645660
0.979439760 0.600691860 0.301069210
0.891851380 0.476414190 0.839266960
0.720744320 0.707849120 0.647119920
0.870592910 0.657014060 0.754368060
0.736519340 0.791395550 0.981353330
0.935140430 0.762265830 0.396458720
0.697018350 0.948172400 0.117673160
0.837342240 0.782268070 0.251288880
0.768410090 0.772867680 0.495091560
0.913486730 0.774371520 0.890665480
0.795285310 0.919633390 0.622889660
0.943872390 0.930150530 0.742797500
0.079907250 0.033274440 0.090668300
0.052968440 0.199330280 0.000871430
0.235424120 0.316685600 0.313555300
0.188161520 0.125180670 0.459055590
0.339429790 0.292825850 0.617153090
0.994135470 0.531698960 0.073156870
0.162326940 0.537147190 0.145449820
0.165050930 0.441350850 0.423837940
0.999582510 0.489375050 0.535493590
0.232736590 0.673899930 0.790558700
0.376003070 0.590172990 0.725649610
0.988620690 0.496053850 0.890785200
0.084787680 0.701515940 0.090769630
0.281396100 0.863379430 0.816396640
0.183515730 0.894007030 0.663004400
0.177938720 0.757000600 0.947515410
0.611856480 0.335908610 0.275103240
0.672103720 0.289143700 0.684067490
0.499436260 0.170408830 0.909673410
0.592469130 0.668142290 0.324720930
0.339606770 0.424385100 0.431524990
0.379624470 0.393711980 0.911765580
0.402358940 0.714990620 0.575316420
0.514620340 0.751110410 0.906839580
0.924388060 0.083928130 0.327501420
0.892033210 0.148421860 0.159576920
0.855822980 0.135355750 0.491375040
0.679902700 0.117647720 0.432894620
0.741287570 0.007497000 0.578083980
0.898355890 0.369377480 0.797583780
0.791988430 0.021588320 0.906652080
0.686353150 0.407621840 0.448703310
0.856507480 0.548026060 0.761501710
0.687812390 0.695966240 0.015302210
0.909578620 0.832053280 0.318048980
0.737618450 0.854113360 0.074848100
0.956727780 0.838767250 0.806550240
0.397216660 0.242866650 0.358692480
0.203007120 0.123389780 0.856564000
0.200729600 0.372918800 0.899297620
0.275545150 0.571492700 0.916871020
0.081114810 0.922195110 0.383802530
0.414025050 0.398056690 0.225013910
0.446587680 0.611101180 0.925341780
0.432750000 0.924239310 0.090289930
0.908153310 0.975112850 0.470867330
0.762716870 0.276994340 0.108360210
0.927951920 0.933098660 0.981429450
0.778747890 0.151896360 0.744650760
0.032833260 0.384302790 0.247185450
0.886313620 0.547668810 0.284558070
0.644726770 0.785502200 0.628621490
0.888733720 0.759185000 0.157725710
0.749643360 0.890220220 0.717420660
0.258054230 0.697036430 0.393789950
0.475136080 0.478724310 0.528495900
0.773089700 0.992783220 0.181545410
0.802428260 0.220181690 0.298610880
0.665647400 0.402550650 0.895572340
0.272534520 0.153034190 0.315724690
0.337482880 0.249276210 0.201005870
0.021261910 0.099100070 0.469368160
0.106527100 0.030383880 0.584783440
0.278912660 0.175837190 0.720510670
0.089411380 0.183420620 0.582650210
0.290837610 0.327482690 0.773128740
0.174535840 0.280472090 0.673624370
0.952285780 0.081539150 0.951494500
0.981083970 0.365471620 0.005726620
0.252517880 0.482403570 0.285986980
0.328840590 0.565291830 0.173522430
0.056274020 0.312445380 0.396345860
0.109396120 0.331942440 0.544377820
0.279317450 0.483243690 0.792558960
0.005687870 0.428789560 0.478308010
0.250463610 0.854641170 0.327647760
0.096851110 0.860265450 0.055619300
0.238685230 0.007929390 0.329325110
0.328335760 0.936397770 0.224371580
0.175998060 0.927649120 0.197465330
0.180762620 0.821949160 0.463931310
0.014470560 0.785672640 0.448737100
0.066070110 0.885499920 0.552413760
0.267443730 0.018740680 0.744657410
0.346340720 0.916681280 0.659720620
0.992915250 0.767401380 0.953154940
0.564098660 0.168311130 0.320735550
0.489803340 0.250413840 0.194709630
0.504309040 0.078574920 0.436901090
0.346603860 0.072109030 0.433012380
0.422958130 0.017635830 0.560301710
0.594023900 0.167332920 0.771785060
0.421308850 0.169252640 0.535294790
0.535415440 0.314385710 0.785126210
0.510242350 0.239798750 0.645011180
0.366432070 0.104614260 0.827894520
0.401217030 0.331415650 0.078564320
0.574490010 0.506850010 0.272878260
0.410563730 0.491318740 0.068303840
0.636957410 0.602983360 0.157197240
0.483481470 0.589100400 0.180495100
0.505527900 0.406979940 0.383934720
0.459501090 0.317335410 0.511146250
0.591273270 0.585898330 0.806437910
0.633920020 0.736081830 0.800598420
0.661444810 0.638785630 0.680014800
0.514283660 0.692249320 0.714933890
0.516443980 0.403998170 0.003322760
0.401236870 0.652961170 0.063319570
0.599602450 0.852108900 0.324856840
0.594902650 0.011975950 0.325082110
0.623846640 0.934635810 0.185845430
0.484987100 0.928858490 0.254499940
0.515468960 0.779698350 0.442436130
0.351553730 0.817713360 0.451575810
0.571310590 0.880183350 0.807115570
0.456903690 0.870253580 0.558939440
0.545629080 0.030792720 0.825171920
0.491096970 0.954497930 0.690672950
0.338656720 0.737759620 0.911635140
0.679385550 0.011052390 0.044280420
0.771895710 0.133336990 0.028596540
0.968980520 0.237966650 0.284108340
0.737207970 0.177432170 0.585334180
0.012411380 0.298110990 0.664283350
0.847198880 0.275975610 0.661537530
0.652152280 0.105235030 0.917263760
0.833085320 0.434475330 0.057021460
0.726934690 0.539703900 0.031771120
0.958951350 0.680730770 0.351437740
0.024822330 0.615314720 0.216679470
0.910509420 0.357711820 0.363445490
0.654976830 0.454583690 0.387650790
0.891707800 0.693035220 0.842049430
0.949538200 0.673632240 0.700444530
0.797187040 0.702332970 0.708180350
0.824259930 0.487292760 0.909795900
0.712227340 0.398373990 0.965137980
0.850935010 0.754534570 0.446775910
0.685055000 0.777723320 0.437362500
0.756627420 0.699018230 0.556812250
0.789079030 0.851655940 0.549742040
0.926656900 0.996255230 0.813947680
0.028664170 0.946998960 0.697405450
0.884388390 0.933360190 0.664876530
0.828982170 0.788143630 0.941945700
0.674698600 0.827229100 0.915954220
0.987120380 0.280233440 0.126170940
0.095682210 0.056649430 0.936862170
0.229478120 0.626440460 0.261808070
0.012561640 0.466975260 0.594304020
0.102655150 0.445370800 0.993984100
0.939426610 0.511501490 0.534575510
0.407936600 0.047166830 0.959263760
0.346131680 0.172985950 0.959414700
0.625381110 0.199700870 0.194687480
0.487875770 0.589633700 0.617249280
0.411376170 0.779205110 0.024230200
0.629773240 0.983675970 0.715714150
0.897146130 0.240844620 0.027229800
0.940353520 0.221830520 0.764440400
0.035425140 0.556585420 0.350909540
0.778612040 0.627601860 0.137908950
0.709176220 0.446614870 0.494258140
0.734941330 0.371531690 0.426757790
0.768111180 0.833742570 0.240215040
0.032382900 0.905965590 0.180665060
0.805562800 0.709357060 0.286409600
0.053479990 0.059397670 0.143521010
0.109367920 0.212522540 0.029379440
0.190628510 0.289619350 0.350889570
0.163958940 0.175289240 0.426047190
0.350325150 0.356031170 0.624155300
0.947118930 0.570566210 0.052430040
0.141368580 0.476589290 0.152767230
0.131074160 0.483974220 0.389222890
0.170105690 0.662093890 0.800150040
0.339253150 0.560449000 0.681034290
0.035620670 0.477119080 0.850909370
0.050234560 0.734215980 0.134263650
0.344127230 0.867661030 0.831286570
0.158665630 0.843236550 0.694165920
0.181481020 0.692956380 0.956475340
0.627559020 0.355858400 0.215597460
0.660170010 0.320339950 0.628948990
0.493658030 0.227877080 0.880270380
0.653687250 0.648382520 0.331119310
0.342618250 0.488802930 0.438065680
0.398245020 0.332246650 0.903373450
0.375390480 0.668198960 0.539726650
0.548396380 0.696550980 0.913398410
0.980951820 0.063697710 0.304057880
0.887611110 0.084633160 0.155646740
0.850509060 0.195199080 0.468451740
0.720199930 0.106049830 0.383662720
0.698058070 0.975315350 0.542437840
0.928458990 0.340123640 0.846889610
0.779582010 0.052751210 0.851738190
0.792868240 0.537157050 0.761637160
0.675968660 0.662425960 0.961483190
0.884022330 0.885360810 0.342548230
0.723730560 0.809991300 0.119666750
0.973959160 0.790858020 0.766877430
0.138622230 0.060776580 0.088279610
0.061804270 0.212775910 0.938361470
0.205917070 0.328003220 0.257503660
0.229511600 0.152559410 0.500592530
0.305200810 0.288272770 0.562568870
0.966342630 0.497687210 0.120320240
0.191076480 0.537239980 0.087581840
0.187433840 0.475532640 0.473692530
0.238318430 0.694844840 0.730023760
0.418350480 0.543703720 0.740825360
0.994067840 0.560225730 0.895295160
0.145759190 0.712808210 0.109337100
0.253127780 0.902517600 0.859513260
0.209371490 0.868597670 0.609697050
0.215634690 0.779456020 0.995173470
0.668855660 0.321551210 0.301872310
0.687866850 0.335101600 0.726387530
0.519184970 0.180940760 0.969958900
0.561094210 0.632999130 0.368869210
0.308779090 0.406647670 0.485646590
0.425509180 0.425979890 0.879675810
0.351851850 0.747439480 0.599404010
0.483496230 0.740588760 0.850851550
0.882006260 0.038082990 0.311180750
0.951329970 0.161964890 0.138460950
0.882080310 0.143892760 0.549844180
0.676234590 0.182239660 0.433528220
0.706312610 0.028199480 0.628369600
0.837256800 0.348433870 0.803016630
0.770802070 0.961541100 0.895498470
0.876967960 0.525844150 0.704546470
0.630609890 0.721786620 0.031027480
0.960860870 0.848766780 0.283320950
0.800222420 0.865642680 0.085259300
0.012691830 0.857026280 0.833251840
0.378607060 0.244615320 0.419768490
0.430479780 0.188905630 0.350773940
0.437109410 0.291652010 0.348981870
0.208868240 0.182436780 0.880857010
0.145229030 0.118168160 0.829326390
0.206204740 0.081612390 0.904928210
0.195182020 0.410716710 0.950473430
0.146729240 0.375850500 0.864821700
0.207957150 0.312708350 0.920510010
0.301172440 0.519530830 0.943795940
0.287045480 0.621557580 0.954354550
0.211694720 0.561897200 0.914635670
0.022861250 0.945436680 0.372899200
0.120841660 0.971246780 0.393540880
0.099308570 0.891726890 0.330318150
0.363580850 0.432734830 0.207117210
0.413177650 0.392759090 0.288445170
0.465901170 0.431861940 0.208728750
0.406589420 0.564641820 0.941499560
0.453550170 0.612555480 0.861781380
0.503767120 0.594286690 0.949268770
0.422229790 0.862568790 0.070451320
0.392555680 0.962037480 0.057663910
0.493430550 0.939681790 0.077047480
0.943920960 0.927943100 0.447882530
0.914524460 0.973281320 0.534681870
0.846917090 0.961866920 0.457176570
0.714041060 0.257063080 0.145413710
0.795292040 0.322712920 0.138959570
0.737749160 0.301877120 0.054708850
0.989805450 0.917183890 0.979287870
0.892497340 0.880408640 0.982914900
0.918456820 0.962634590 0.037814030
0.832645700 0.119040730 0.733325660
0.784511360 0.180372180 0.801886380
0.729070330 0.111651620 0.747840240
0.054919160 0.439568350 0.270909010
0.081371880 0.354598900 0.217667830
0.988210930 0.397980880 0.203291170
0.850107180 0.577598140 0.240889150
0.896069240 0.487664160 0.264408040
0.852461570 0.544363910 0.338966010
0.662354120 0.838241420 0.597861450
0.606140970 0.753035790 0.588660270
0.609097850 0.802160640 0.678662650
0.915515500 0.811528270 0.132089410
0.935788150 0.717814210 0.171088140
0.851283170 0.731847320 0.113760240
0.782397350 0.840606970 0.741385160
0.759868980 0.940388460 0.756195540
0.688074680 0.876354820 0.720064410
0.202522790 0.679279020 0.367512390
0.305859140 0.676213780 0.356692340
0.262725590 0.668027360 0.450908840
0.535201120 0.470229840 0.549345010
0.472125160 0.536270980 0.500453450
0.437178720 0.479704990 0.580113760
0.778850240 0.958959620 0.235609300
0.830169120 0.992795270 0.152559910
0.757109920 0.052864620 0.197240420
0.798003230 0.230378400 0.361540240
0.798071510 0.277422040 0.270129590
0.752268050 0.184776230 0.280020080
0.922576220 0.389807940 0.409461380
0.642152000 0.369158050 0.475380540
0.039402510 0.538062880 0.522092930
0.940167900 0.691777250 0.647619240
0.590325920 0.534853330 0.781902290
0.532670840 0.375388000 0.957106530
0.876654400 0.403616330 0.037198030
0.622382760 0.449734110 0.900141700
0.702499940 0.413263490 0.843944480
0.635201790 0.346916520 0.886533850
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
210 210
211 211
212 212
213 213
214 214
215 215
216 216
217 217
218 218
219 219
220 220
221 221
222 222
223 223
224 224
225 225
226 226
227 227
228 228
229 229
230 230
231 231
232 232
233 233
234 234
235 235
236 236
237 237
238 238
239 239
240 240
241 241
242 242
243 243
244 244
245 245
246 246
247 247
248 248
249 249
250 250
251 251
252 252
253 253
254 254
255 255
256 256
257 257
258 258
259 259
260 260
261 261
262 262
263 263
264 264
265 265
266 266
267 267
268 268
269 269
270 270
271 271
272 272
273 273
274 274
275 275
276 276
277 277
278 278
279 279
280 280
281 281
282 282
283 283
284 284
285 285
286 286
287 287
288 288
289 289
290 290
291 291
292 292
293 293
294 294
295 295
296 296
297 297
298 298
299 299
300 300
301 301
302 302
303 303
304 304
305 305
306 306
307 307
308 308
309 309
310 310
311 311
312 312
313 313
314 314
315 315
316 316
317 317
318 318
319 319
320 320
321 321
322 322
323 323
324 324
325 325
326 326
327 327
328 328
329 329
330 330
331 331
332 332
333 333
334 334
335 335
336 336
337 337
338 338
339 339
340 340
341 341
342 342
343 343
344 344
345 345
346 346
347 347
348 348
349 349
350 350
351 351
352 352
353 353
354 354
355 355
356 356
357 357
358 358
359 359
360 360
361 361
362 362
363 363
364 364
365 365
366 366
367 367
368 368
369 369
370 370
371 371
372 372
373 373
374 374
375 375
376 376
377 377
378 378
379 379
380 380
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.058309038 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.058602048 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.058309038 0.000000000 0.000000000 1.000000000
Length of vectors
0.058309038 0.058602048 0.058309038
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 796
number of dos NEDOS = 301 number of ions NIONS = 380
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 592704
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 4147
dimension x,y,z NGX = 84 NGY = 84 NGZ = 84
dimension x,y,z NGXF= 168 NGYF= 168 NGZF= 168
support grid NGXF= 168 NGYF= 168 NGZF= 168
ions per type = 69 59 88 164
NGX,Y,Z is equivalent to a cutoff of 8.14, 8.18, 8.14 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 16.37, 16.29 a.u.
SYSTEM = MT from job 1251 (LKU-53)
POSCAR = MT from job 1251 (LKU-53)
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 27.97 27.83 27.97*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 100 number of steps for IOM
NBLOCK = 1; KBLOCK = 100 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.672E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 12.01 16.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.77 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 1204.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.31E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 13.21 89.13
Fermi-wavevector in a.u.,A,eV,Ry = 1.017213 1.922254 14.078248 1.034722
Thomas-Fermi vector in A = 2.150601
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 194
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5018.98
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.000000000 0.058309038 0.000000000 0.000000000
0.000000000 17.064250000 0.000000000 0.000000000 0.058602048 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.150000000 17.064250000 17.150000000 0.058309038 0.058602048 0.058309038
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.03980147 0.08641172 0.99526753
0.26308591 0.08594097 0.38429647
0.98402148 0.27556311 0.03991746
0.31110570 0.24035765 0.29464405
0.09920326 0.10576574 0.52516828
0.28107735 0.10467476 0.78462170
0.09555630 0.27223580 0.61882677
0.26980426 0.26915048 0.69924292
0.01773477 0.45994344 0.99139688
0.25336974 0.41588550 0.35860884
0.06791999 0.59658912 0.13004729
0.24539441 0.55330048 0.21912276
0.08621854 0.37587625 0.46286998
0.28883967 0.39856892 0.84127291
0.29610085 0.58170359 0.80810087
0.08070640 0.77265041 0.00301069
0.26193933 0.80319817 0.41133648
0.09835593 0.92616426 0.12800830
0.24107998 0.93186257 0.27120608
0.08606567 0.85090450 0.46520221
0.25849178 0.75928913 0.86232030
0.09392957 0.94367174 0.62534374
0.27101832 0.92491125 0.72160276
0.40256413 0.12269152 0.91541519
0.58211849 0.09306225 0.38134489
0.41175712 0.30513703 0.17158309
0.56843259 0.23665892 0.24935923
0.42395221 0.08480115 0.49168889
0.57590294 0.11900780 0.85268727
0.43858851 0.25290260 0.58280600
0.57168055 0.25515181 0.72530277
0.42140136 0.40823344 0.01911106
0.58241465 0.42835246 0.32995268
0.40758375 0.57654472 0.11760492
0.56815432 0.59300310 0.22674157
0.44614086 0.39975455 0.46066838
0.44546617 0.65149013 0.66009549
0.59884775 0.66299411 0.75024283
0.41920302 0.71065557 0.96840167
0.59745414 0.77227640 0.38412750
0.41499286 0.93108502 0.19422203
0.58251726 0.93191144 0.27396340
0.43570126 0.79539243 0.50255903
0.59662265 0.80391713 0.86151800
0.42912999 0.94103485 0.61837067
0.55895601 0.96241837 0.75914079
0.71946794 0.06726285 0.97486183
0.93118743 0.07652900 0.43907390
0.82052261 0.18978695 0.08671243
0.89716030 0.17436283 0.27135919
0.75309303 0.10491555 0.52272595
0.90129991 0.00882594 0.90839909
0.75956042 0.22557493 0.66682899
0.92713700 0.29251545 0.71541072
0.77357900 0.46773042 0.98924345
0.99116324 0.32177885 0.32531284
0.70768130 0.61546056 0.08964566
0.97943976 0.60069186 0.30106921
0.89185138 0.47641419 0.83926696
0.72074432 0.70784912 0.64711992
0.87059291 0.65701406 0.75436806
0.73651934 0.79139555 0.98135333
0.93514043 0.76226583 0.39645872
0.69701835 0.94817240 0.11767316
0.83734224 0.78226807 0.25128888
0.76841009 0.77286768 0.49509156
0.91348673 0.77437152 0.89066548
0.79528531 0.91963339 0.62288966
0.94387239 0.93015053 0.74279750
0.07990725 0.03327444 0.09066830
0.05296844 0.19933028 0.00087143
0.23542412 0.31668560 0.31355530
0.18816152 0.12518067 0.45905559
0.33942979 0.29282585 0.61715309
0.99413547 0.53169896 0.07315687
0.16232694 0.53714719 0.14544982
0.16505093 0.44135085 0.42383794
0.99958251 0.48937505 0.53549359
0.23273659 0.67389993 0.79055870
0.37600307 0.59017299 0.72564961
0.98862069 0.49605385 0.89078520
0.08478768 0.70151594 0.09076963
0.28139610 0.86337943 0.81639664
0.18351573 0.89400703 0.66300440
0.17793872 0.75700060 0.94751541
0.61185648 0.33590861 0.27510324
0.67210372 0.28914370 0.68406749
0.49943626 0.17040883 0.90967341
0.59246913 0.66814229 0.32472093
0.33960677 0.42438510 0.43152499
0.37962447 0.39371198 0.91176558
0.40235894 0.71499062 0.57531642
0.51462034 0.75111041 0.90683958
0.92438806 0.08392813 0.32750142
0.89203321 0.14842186 0.15957692
0.85582298 0.13535575 0.49137504
0.67990270 0.11764772 0.43289462
0.74128757 0.00749700 0.57808398
0.89835589 0.36937748 0.79758378
0.79198843 0.02158832 0.90665208
0.68635315 0.40762184 0.44870331
0.85650748 0.54802606 0.76150171
0.68781239 0.69596624 0.01530221
0.90957862 0.83205328 0.31804898
0.73761845 0.85411336 0.07484810
0.95672778 0.83876725 0.80655024
0.39721666 0.24286665 0.35869248
0.20300712 0.12338978 0.85656400
0.20072960 0.37291880 0.89929762
0.27554515 0.57149270 0.91687102
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position of ions in cartesian coordinates (Angst):
0.68259521 1.47455119 17.06883814
4.51192336 1.46651820 6.59068446
16.87596838 4.70227780 0.68458444
5.33546275 4.10152303 5.05314546
1.70133591 1.80481303 9.00663600
4.82047655 1.78619627 13.45626216
1.63879054 4.64549975 10.61287911
4.62714306 4.59285108 11.99201608
0.30415131 7.84858985 17.00245649
4.34529104 7.09677414 6.15014161
1.16482783 10.18034589 2.23031102
4.20851413 9.44165772 3.75795533
1.47864796 6.41404630 7.93822016
4.95360034 6.80127969 14.42783041
5.07812958 9.92633549 13.85892992
1.38411476 13.18469976 0.05163333
4.49225951 13.70597437 7.05442063
1.68680420 15.80429847 2.19534234
4.13452166 15.90153586 4.65118427
1.47602624 14.52004711 7.97821790
4.43313403 12.95669954 14.78879315
1.61089213 16.10305049 10.72464514
4.64796419 15.78291680 12.37548733
6.90397483 2.09363877 15.69937051
9.98333210 1.58803750 6.54006486
7.06163461 5.20693456 2.94264999
9.74861892 4.03840698 4.27651079
7.27078040 1.44706802 8.43246446
9.87673542 2.03077885 14.62358668
7.52179295 4.31559319 9.99512290
9.80432143 4.35397427 12.43894251
7.22703332 6.96619748 0.32775468
9.98841125 7.30951347 5.65868846
6.99006131 9.83830324 2.01692438
9.74384659 10.11915315 3.88861793
7.65131575 6.82151158 7.90046272
7.63974482 11.11719045 11.32063765
10.27023891 11.31349724 12.86666453
7.18933179 12.12680431 16.60808864
10.24633850 13.17831756 6.58778662
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10.23207845 13.71824289 14.77503370
7.35957933 16.05805394 10.60505699
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12.33887517 1.14779009 16.71888038
15.96986442 1.30590999 7.53011738
14.07196276 3.23857196 1.48711817
15.38629915 2.97537092 4.65381011
12.91554546 1.79030517 8.96475004
15.45729346 0.15060805 15.57904439
13.02646120 3.84926700 11.43611718
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13.26687985 7.98146882 16.96552517
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11.95386470 16.17985088 2.01809469
14.36041942 13.34881791 4.30960429
13.17823304 13.18840731 8.49082025
15.66629742 13.21406921 15.27491298
13.63914307 15.69285408 10.68255767
16.18741149 15.87232118 12.73897713
1.37040934 0.56780336 1.55496134
0.90840875 3.40142173 0.01494502
4.03752366 5.40400225 5.37747339
3.22697007 2.13611425 7.87280337
5.82122090 4.99685351 10.58417549
17.04942331 9.07304398 1.25464032
2.78390702 9.16601394 2.49446441
2.83062345 7.53132124 7.26882067
17.14284005 8.35081820 9.18371507
3.99143252 11.49959688 13.55808170
6.44845265 10.07085944 12.44489081
16.95484483 8.46478691 15.27696618
1.45410871 11.97084338 1.55669915
4.82594312 14.73292244 14.00120238
3.14729477 15.25555946 11.37052546
3.05164905 12.91764749 16.24988928
10.49333863 5.73202850 4.71802057
11.52657880 4.93402038 11.73175745
8.56533186 2.90789888 15.60089898
10.16084558 11.40134707 5.56896395
5.82425611 7.24181344 7.40065358
6.51055966 6.71839965 15.63677970
6.90045582 12.20077869 9.86667660
8.82573883 12.81713581 15.55229880
15.85325523 1.43217059 5.61664935
15.29836955 2.53270772 2.73674418
14.67736411 2.30974436 8.42708194
11.66033130 2.00757011 7.42414273
12.71308183 0.12793068 9.91414026
15.40680351 6.30314966 13.67856183
13.58260157 0.36838849 15.54908317
11.77095652 6.95576098 7.69526177
14.68910328 9.35165369 13.05975433
11.79598249 11.87614191 0.26243290
15.59927333 14.19836518 5.45454001
12.65015642 14.57480390 1.28364491
16.40788143 14.31293405 13.83233662
6.81226572 4.14433723 6.15157603
3.48157211 2.10555405 14.69007260
3.44251264 6.36357963 15.42295418
4.72559932 9.75209431 15.72433799
1.39111899 15.73656791 6.58221339
7.10052961 6.79253887 3.85898856
7.65897871 10.42798331 15.86961153
7.42166250 15.77145065 1.54847230
15.57482927 16.63956945 8.07537471
13.08059432 4.72670067 1.85837760
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0.56309041 6.55783888 4.23923047
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11.05706411 13.40400592 10.78085855
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4.42563004 11.89440390 6.75349764
8.14858377 8.16907131 9.06370469
13.25848835 16.94110106 3.11350378
13.76164466 3.75723540 5.12117659
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4.67396702 2.61141368 5.41467843
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1.53340517 3.12993531 9.99245110
4.98786501 5.58824649 13.25915789
2.99328966 4.78604586 11.55265795
16.33170113 1.39140444 16.31813068
16.82559009 6.23649909 0.09821153
4.33068164 8.23185512 4.90467671
5.63961612 9.64628111 2.97590967
0.96509944 5.33164608 6.79733150
1.87614346 5.66434878 9.33607961
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0.09754697 7.31697225 8.20298237
4.29545091 14.58381059 5.61915908
1.66099654 14.67978471 0.95387099
4.09345169 0.13530909 5.64792564
5.63095828 15.97892565 3.84797260
3.01836673 15.82963650 3.38653041
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1.13310239 15.11039201 9.47389598
4.58665997 0.31979565 12.77087458
5.93974335 15.64247853 11.31420863
17.02849654 13.09512900 16.34660722
9.67429202 2.87210320 5.50061468
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8.64890004 1.34082208 7.49285369
5.94425620 1.23048652 7.42616232
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10.18750989 2.85541078 13.23611378
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9.18237480 5.36475635 13.46491450
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6.28431000 1.78516389 14.19839102
6.88087206 5.65535951 1.34737809
9.85250367 8.64901528 4.67986216
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8.66980348 6.94480744 6.58448045
7.88044369 5.41509077 8.76615819
10.14033658 9.99791558 13.83041016
10.87172834 12.56068437 13.73026290
11.34377849 10.90039769 11.66225382
8.81996477 11.81271546 12.26111621
8.85701426 6.89392577 0.05698533
6.88121232 11.14229265 1.08593063
10.28318202 14.54059930 5.57129481
10.20258045 0.20436060 5.57515819
10.69896988 15.94885912 3.18724912
8.31752876 15.85027349 4.36467397
8.84029266 13.30496757 7.58777963
6.02914647 13.95366520 7.74452514
9.79797662 15.01966873 13.84203203
7.83589828 14.85022465 9.58581140
9.35753872 0.52545467 14.15169843
8.42231304 16.28779130 11.84504109
5.80796275 12.58931460 15.63454265
11.65146218 0.18860075 0.75940920
13.23801143 2.27529573 0.49043066
16.61801592 4.06072241 4.87245803
12.64311669 3.02774691 10.03848119
0.21285517 5.08704046 11.39245945
14.52946079 4.70931680 11.34536864
11.18441160 1.79575686 15.73107348
14.28741324 7.41399565 0.97791804
12.46692993 9.20964228 0.54487471
16.44601565 11.61616004 6.02715724
0.42570296 10.49988421 3.71605291
15.61523655 6.10408392 6.23309015
11.23285263 7.75712973 6.64821105
15.29278877 11.82612625 14.44114772
16.28458013 11.49502895 12.01262369
13.67175774 11.98478538 12.14529300
14.13605780 8.31528548 15.60299968
12.21469888 6.79795336 16.55211636
14.59353542 12.87556654 7.66220686
11.74869325 13.27126516 7.50076687
12.97616025 11.92822183 9.54933009
13.53270536 14.53286987 9.42807599
15.89216583 17.00034831 13.95920271
0.49159052 16.15982700 11.96050347
15.16726089 15.92709162 11.40263249
14.21704422 13.44907994 16.15436875
11.57108099 14.11604417 15.70861487
16.92911452 4.78197348 2.16383162
1.64094990 0.96668004 16.06718622
3.93554976 10.68973662 4.49000840
0.21543213 7.96858258 10.19231394
1.76053582 7.59991867 17.04682731
16.11116636 8.72838930 9.16797000
6.99611269 0.80486658 16.45137348
5.93615831 2.95187550 16.45396210
10.72528604 3.40774557 3.33889028
8.36706946 10.06165687 10.58582515
7.05510132 13.29655080 0.41554793
10.80061107 16.78569267 12.27449767
15.38605613 4.10983281 0.46699107
16.12706287 3.78537145 13.11015286
0.60754115 9.49771275 6.01809861
13.35319649 10.70955504 2.36513849
12.16237217 7.62114780 8.47652710
12.60424381 6.33990964 7.31889610
13.17310674 14.22719165 4.11968794
0.55536674 15.45962332 3.09840578
13.81540202 12.10464621 4.91192464
0.91718183 1.01357669 2.46138532
1.87565983 3.62653775 0.50385740
3.26927895 4.94213699 6.01775613
2.81189582 2.99117941 7.30670931
6.00807632 6.07540489 10.70426339
16.24308965 9.73628445 0.89917519
2.42447115 8.13263879 2.61995799
2.24792184 8.25865708 6.67517256
2.91731258 11.29813566 13.72257319
5.81819152 9.56364185 11.67973807
0.61089449 8.14167926 14.59309570
0.86152270 12.52884504 2.30262160
5.90178199 14.80598473 14.25656468
2.72111555 14.38919930 11.90494553
3.11239949 11.82478091 16.40355208
10.76263719 6.07245670 3.69749644
11.32191567 5.46636099 10.78647518
8.46623521 3.88855146 15.09663702
11.21073634 11.06416142 5.67869617
5.87590299 8.34105540 7.51282641
6.82990209 5.66953990 15.49285467
6.43794673 11.40231410 9.25631205
9.40499792 11.88612006 15.66478273
16.82332371 1.08695365 5.21459264
15.22253054 1.44420140 2.66934159
14.58623038 3.33092590 8.03394734
12.35142880 1.80966081 6.57981565
11.97169590 16.64302496 9.30280896
15.92307168 5.80395482 14.52415681
13.36983147 0.90015984 14.60730996
13.59769032 9.16618219 13.06207729
11.59286252 11.30380219 16.48943671
15.16098296 15.10801820 5.87470214
12.41197910 13.82189404 2.05228476
16.70339959 13.49539897 13.15194792
2.37737124 1.03710676 1.51399531
1.05994323 3.63086132 16.09289921
3.53147775 5.59712895 4.41618777
3.93612394 2.60331191 8.58516189
5.23419389 4.91915862 9.64805612
16.57277610 8.49265897 2.06349212
3.27696163 9.16759733 1.50202856
3.21449036 8.11460785 8.12382689
4.08716107 11.85700606 12.51990748
7.17471073 9.27789620 12.70515492
17.04826346 9.55983191 15.35431199
2.49977011 12.16353750 1.87513126
4.34114143 15.40078596 14.74065241
3.59072105 14.82196779 10.45630441
3.69813493 13.30083239 17.06722501
11.47087457 5.48703024 5.17711012
11.79691648 5.71825748 12.45754614
8.90402224 3.08761836 16.63479514
9.62276570 10.80165540 6.32610695
5.29556139 6.93913750 8.32883902
7.29748244 7.26902734 15.08644014
6.03425923 12.75449415 10.27977877
8.29196034 12.63759175 14.59210408
15.12640736 0.64985766 5.33674986
16.31530899 2.76380937 2.37460529
15.12767732 2.45542203 9.42982769
11.59742322 3.10978312 7.43500897
12.11326126 0.48120298 10.77653864
14.35895412 5.94576267 13.77173520
13.21925550 16.40797772 15.35779876
15.04000051 8.97313604 12.08297196
10.81495961 12.31674733 0.53212128
16.47876392 14.48356853 4.85895429
13.72381450 14.77154310 1.46219699
0.21766488 14.62451070 14.29026906
6.49311108 4.17417697 7.19902960
7.38272823 3.22353290 6.01577307
7.49642638 4.97682281 5.98503907
3.58209032 3.11314682 15.10669772
2.49067786 2.01645102 14.22294759
3.53641129 1.39265423 15.51951880
3.34737164 7.00857262 16.30061932
2.51640647 6.41360689 14.83169216
3.56646512 5.33613346 15.78674667
5.16510735 8.86540397 16.18610037
4.92282998 10.60641393 16.36718053
3.63056445 9.58835430 15.68600174
0.39207044 16.13316787 6.39522128
2.07243447 16.57359787 6.74922609
1.70314198 15.21665058 5.66495627
6.23541158 7.38429532 3.55206015
7.08599670 6.70213930 4.94683467
7.99020507 7.36940011 3.57969806
6.97300855 9.63518918 16.14671745
7.77838542 10.45279985 14.77955067
8.63960611 10.14105665 16.27995941
7.24124090 14.71908947 1.20824014
6.73232991 16.41644807 0.98893606
8.46233393 16.03496499 1.32136428
16.18824446 15.83465304 7.68118539
15.68409449 16.60831576 9.16979407
14.52462809 16.41353759 7.84057818
12.24580418 4.38658866 2.49384513
13.63925849 5.50685395 2.38315663
12.65239809 5.15130664 0.93825678
16.97516347 15.65105519 16.79478697
15.30632938 15.02351314 16.85699053
15.75153446 16.42663730 0.64851061
14.27987376 2.03134078 12.57653507
13.45436982 3.07791597 13.75235142
12.50355616 1.90525116 12.82546012
0.94186359 7.50090422 4.64608952
1.39552774 6.05096428 3.73300328
16.94781745 6.79124523 3.48644357
14.57933814 9.85627906 4.13124892
15.36758747 8.32162314 4.53459789
14.61971593 9.28916185 5.81326707
11.35937316 14.30396115 10.25332387
10.39531764 12.84999098 10.09552363
10.44602813 13.68826970 11.63906445
15.70109082 13.84812128 2.26533338
16.04876677 12.24896113 2.93416160
14.59950637 12.48842563 1.95098812
13.41811455 14.34432749 12.71475549
13.03175301 16.04702378 12.96875351
11.80048076 14.95433774 12.34910463
3.47326585 11.59138702 6.30283749
5.24548425 11.53908100 6.11727363
4.50574387 11.39938588 7.73308661
9.17869921 8.02411955 9.42126692
8.09694649 9.15106207 8.58277667
7.49761505 8.18580588 9.94895098
13.35728162 16.36392670 4.04069950
14.23740041 16.94130669 2.61640246
12.98443513 0.90209509 3.38267320
13.68575539 3.93123461 6.20041512
13.68692640 4.73399905 4.63272247
12.90139706 3.15306778 4.80234437
15.82218217 6.65178014 7.02226267
11.01290680 6.29940525 8.15277626
0.67575305 9.18163950 8.95389375
16.12387948 11.80465994 11.10666997
10.12408953 9.12687094 13.40962427
9.13530491 6.40571468 16.41437699
15.03462296 6.88740996 0.63794621
10.67386433 7.67437529 15.43743015
12.04787397 7.05203151 14.47364783
10.89371070 5.91987023 15.20405553
--------------------------------------------------------------------------------------------------------
use serial FFT for orbitals x direction half grid
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 45644
maximum and minimum number of plane-waves per node : 45644 45644
maximum number of plane-waves: 45644
maximum index in each direction:
IXMAX= 27 IYMAX= 27 IZMAX= 27
IXMIN= 0 IYMIN= -27 IZMIN= -27
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 112 to avoid them
WARNING: aliasing errors must be expected set NGY to 112 to avoid them
WARNING: aliasing errors must be expected set NGZ to 112 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 621758. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 289200. kBytes
fftplans : 42629. kBytes
grid : 109960. kBytes
one-center: 583. kBytes
wavefun : 149386. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 55 NGY = 55 NGZ = 55
(NGX =168 NGY =168 NGZ =168)
gives a total of 166375 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1204.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 992 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.104
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.8454712E+04 (-0.5464631E+05)
number of electron 1204.0000000 magnetization
augmentation part 1204.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18562.10769289
-Hartree energ DENC = -32345.53382574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2976.42596518
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.02367586
eigenvalues EBANDS = -1527.10227838
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8454.71216861 eV
energy without entropy = 8454.68849275 energy(sigma->0) = 8454.70427666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1972
total energy-change (2. order) :-0.9960340E+04 (-0.9602567E+04)
number of electron 1204.0000000 magnetization
augmentation part 1204.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18562.10769289
-Hartree energ DENC = -32345.53382574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2976.42596518
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.03348595
eigenvalues EBANDS = -11487.45229959
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1505.62804252 eV
energy without entropy = -1505.66152846 energy(sigma->0) = -1505.63920450
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1038652E+04 (-0.1032098E+04)
number of electron 1204.0000000 magnetization
augmentation part 1204.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18562.10769289
-Hartree energ DENC = -32345.53382574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2976.42596518
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.01163723
eigenvalues EBANDS = -12526.08200101
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2544.27959265 eV
energy without entropy = -2544.29122988 energy(sigma->0) = -2544.28347173
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.2890375E+02 (-0.2879582E+02)
number of electron 1204.0000000 magnetization
augmentation part 1204.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18562.10769289
-Hartree energ DENC = -32345.53382574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2976.42596518
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.01165910
eigenvalues EBANDS = -12554.98577681
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2573.18334659 eV
energy without entropy = -2573.19500569 energy(sigma->0) = -2573.18723296
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.8922628E+00 (-0.8911061E+00)
number of electron 1204.0000551 magnetization
augmentation part 70.5876906 magnetization
Broyden mixing:
rms(total) = 0.10869E+02 rms(broyden)= 0.10863E+02
rms(prec ) = 0.11992E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18562.10769289
-Hartree energ DENC = -32345.53382574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2976.42596518
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.01165882
eigenvalues EBANDS = -12555.87803936
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2574.07560942 eV
energy without entropy = -2574.08726824 energy(sigma->0) = -2574.07949569
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.2762290E+03 (-0.9746769E+02)
number of electron 1204.0000476 magnetization
augmentation part 55.2268065 magnetization
Broyden mixing:
rms(total) = 0.51150E+01 rms(broyden)= 0.51123E+01
rms(prec ) = 0.53265E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1165
1.1165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18562.10769289
-Hartree energ DENC = -34807.34560272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3138.84046112
PAW double counting = 74311.22949190 -73325.86333991
entropy T*S EENTRO = 0.02495190
eigenvalues EBANDS = -9945.02869344
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2297.84662750 eV
energy without entropy = -2297.87157940 energy(sigma->0) = -2297.85494480
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.1326601E+02 (-0.5472223E+01)
number of electron 1204.0000471 magnetization
augmentation part 53.9188765 magnetization
Broyden mixing:
rms(total) = 0.23617E+01 rms(broyden)= 0.23613E+01
rms(prec ) = 0.24950E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2575
1.2575 1.2575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18562.10769289
-Hartree energ DENC = -35289.79169805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3174.60239524
PAW double counting = 105605.31838837 -104620.07705372
entropy T*S EENTRO = 0.02353490
eigenvalues EBANDS = -9484.95229061
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2284.58062021 eV
energy without entropy = -2284.60415511 energy(sigma->0) = -2284.58846518
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.3945071E+01 (-0.9324920E+00)
number of electron 1204.0000475 magnetization
augmentation part 54.4211470 magnetization
Broyden mixing:
rms(total) = 0.94780E+00 rms(broyden)= 0.94770E+00
rms(prec ) = 0.10265E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4687
2.2510 1.0775 1.0775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18562.10769289
-Hartree energ DENC = -35547.61940544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3194.48518753
PAW double counting = 121020.24744795 -120035.10082281
entropy T*S EENTRO = 0.03574069
eigenvalues EBANDS = -9242.97980107
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2280.63554948 eV
energy without entropy = -2280.67129018 energy(sigma->0) = -2280.64746305
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.9073500E+00 (-0.2107437E+00)
number of electron 1204.0000471 magnetization
augmentation part 54.0516027 magnetization
Broyden mixing:
rms(total) = 0.21159E+00 rms(broyden)= 0.21146E+00
rms(prec ) = 0.25495E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4029
2.3079 1.3536 0.9751 0.9751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18562.10769289
-Hartree energ DENC = -35819.27986533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3213.63293059
PAW double counting = 131121.21108212 -130137.43392794
entropy T*S EENTRO = 0.03634029
eigenvalues EBANDS = -8988.19086290
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.72819951 eV
energy without entropy = -2279.76453980 energy(sigma->0) = -2279.74031294
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.3274541E-01 (-0.3742033E-01)
number of electron 1204.0000472 magnetization
augmentation part 54.1057319 magnetization
Broyden mixing:
rms(total) = 0.14579E+00 rms(broyden)= 0.14574E+00
rms(prec ) = 0.17799E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3423
2.2590 1.5865 0.9980 0.9980 0.8703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18562.10769289
-Hartree energ DENC = -35852.07944144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3215.17791119
PAW double counting = 131287.90675199 -130303.84486358
entropy T*S EENTRO = 0.03487223
eigenvalues EBANDS = -8957.25227897
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.76094492 eV
energy without entropy = -2279.79581715 energy(sigma->0) = -2279.77256900
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.5367506E-02 (-0.1292319E-01)
number of electron 1204.0000471 magnetization
augmentation part 54.1221671 magnetization
Broyden mixing:
rms(total) = 0.79066E-01 rms(broyden)= 0.79031E-01
rms(prec ) = 0.10624E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3861
2.2380 2.2380 1.0475 1.0475 0.8728 0.8728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18562.10769289
-Hartree energ DENC = -35874.47814542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3216.02144060
PAW double counting = 130886.38062649 -129902.19013991
entropy T*S EENTRO = 0.02879244
eigenvalues EBANDS = -8935.82499030
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.76631243 eV
energy without entropy = -2279.79510487 energy(sigma->0) = -2279.77590991
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.1155503E-01 (-0.3045886E-02)
number of electron 1204.0000471 magnetization
augmentation part 54.1183810 magnetization
Broyden mixing:
rms(total) = 0.34071E-01 rms(broyden)= 0.34056E-01
rms(prec ) = 0.56090E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4163
2.4841 2.4841 1.0985 1.0985 0.8566 0.9463 0.9463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18562.10769289
-Hartree energ DENC = -35900.51523714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3217.10747640
PAW double counting = 130672.82232386 -129688.52941778
entropy T*S EENTRO = 0.02860132
eigenvalues EBANDS = -8910.96460772
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.75475740 eV
energy without entropy = -2279.78335872 energy(sigma->0) = -2279.76429117
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.1026662E-01 (-0.2602557E-02)
number of electron 1204.0000471 magnetization
augmentation part 54.1063649 magnetization
Broyden mixing:
rms(total) = 0.21121E-01 rms(broyden)= 0.21102E-01
rms(prec ) = 0.33771E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4117
2.7638 2.4579 1.0444 1.0444 1.1448 1.1448 0.8684 0.8251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18562.10769289
-Hartree energ DENC = -35915.00179003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3217.64440564
PAW double counting = 130577.16373287 -129592.82185461
entropy T*S EENTRO = 0.02775509
eigenvalues EBANDS = -8897.05284340
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.74449077 eV
energy without entropy = -2279.77224587 energy(sigma->0) = -2279.75374247
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.4079694E-02 (-0.1670741E-02)
number of electron 1204.0000471 magnetization
augmentation part 54.1091926 magnetization
Broyden mixing:
rms(total) = 0.15760E-01 rms(broyden)= 0.15743E-01
rms(prec ) = 0.22399E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4196
2.7870 2.4073 1.5123 1.1007 1.1007 1.0085 1.0085 1.0342 0.8169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18562.10769289
-Hartree energ DENC = -35920.24087314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3217.74085448
PAW double counting = 130534.30611438 -129549.91516596
entropy T*S EENTRO = 0.02636967
eigenvalues EBANDS = -8891.95381417
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.74041108 eV
energy without entropy = -2279.76678075 energy(sigma->0) = -2279.74920097
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.1710187E-02 (-0.4559411E-03)
number of electron 1204.0000471 magnetization
augmentation part 54.1028325 magnetization
Broyden mixing:
rms(total) = 0.10418E-01 rms(broyden)= 0.10412E-01
rms(prec ) = 0.15147E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4861
3.1019 2.4954 2.3342 1.0995 1.0995 1.2051 1.0079 1.0079 0.7546 0.7546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18562.10769289
-Hartree energ DENC = -35923.21813249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3217.81631924
PAW double counting = 130576.44033904 -129592.04670354
entropy T*S EENTRO = 0.02591679
eigenvalues EBANDS = -8889.05254360
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.73870089 eV
energy without entropy = -2279.76461768 energy(sigma->0) = -2279.74733982
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.1492857E-02 (-0.9916174E-04)
number of electron 1204.0000471 magnetization
augmentation part 54.1037872 magnetization
Broyden mixing:
rms(total) = 0.51444E-02 rms(broyden)= 0.51397E-02
rms(prec ) = 0.80214E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5331
3.9396 2.5791 2.3501 1.0515 1.0515 1.1375 1.1375 0.9780 0.9780 0.8309
0.8309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18562.10769289
-Hartree energ DENC = -35925.13038668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3217.80326891
PAW double counting = 130604.38620449 -129619.97400546
entropy T*S EENTRO = 0.02499281
eigenvalues EBANDS = -8887.14338577
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.73720803 eV
energy without entropy = -2279.76220085 energy(sigma->0) = -2279.74553897
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.2887741E-03 (-0.1474855E-03)
number of electron 1204.0000471 magnetization
augmentation part 54.1045027 magnetization
Broyden mixing:
rms(total) = 0.41850E-02 rms(broyden)= 0.41811E-02
rms(prec ) = 0.55449E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4626
4.0842 2.5538 2.3828 1.1973 1.1973 0.9892 0.9892 1.0112 1.0112 0.8341
0.8341 0.4667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18562.10769289
-Hartree energ DENC = -35925.90846780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3217.79766954
PAW double counting = 130607.97408632 -129623.56086658
entropy T*S EENTRO = 0.02441962
eigenvalues EBANDS = -8886.35986401
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.73691926 eV
energy without entropy = -2279.76133888 energy(sigma->0) = -2279.74505913
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.4960339E-04 (-0.6355253E-04)
number of electron 1204.0000471 magnetization
augmentation part 54.1034557 magnetization
Broyden mixing:
rms(total) = 0.39053E-02 rms(broyden)= 0.39028E-02
rms(prec ) = 0.48077E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4989
4.3160 2.6323 2.4186 1.3766 1.1464 1.1464 0.9796 0.9796 0.9992 0.8450
0.8450 0.9004 0.9004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18562.10769289
-Hartree energ DENC = -35926.07649358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3217.79586434
PAW double counting = 130610.14728076 -129625.73915410
entropy T*S EENTRO = 0.02422887
eigenvalues EBANDS = -8886.18469962
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.73686966 eV
energy without entropy = -2279.76109853 energy(sigma->0) = -2279.74494595
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.6907877E-04 (-0.1152519E-04)
number of electron 1204.0000471 magnetization
augmentation part 54.1042002 magnetization
Broyden mixing:
rms(total) = 0.19503E-02 rms(broyden)= 0.19493E-02
rms(prec ) = 0.27466E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5962
5.1333 2.8565 2.5211 2.0011 0.9526 0.9526 1.2011 1.1218 1.1218 1.0170
1.0170 0.7831 0.8339 0.8339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18562.10769289
-Hartree energ DENC = -35926.02884147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3217.77747912
PAW double counting = 130616.12700282 -129631.71882050
entropy T*S EENTRO = 0.02407868
eigenvalues EBANDS = -8886.21380288
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.73680058 eV
energy without entropy = -2279.76087926 energy(sigma->0) = -2279.74482680
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.5293780E-04 (-0.5625830E-05)
number of electron 1204.0000471 magnetization
augmentation part 54.1042564 magnetization
Broyden mixing:
rms(total) = 0.15982E-02 rms(broyden)= 0.15973E-02
rms(prec ) = 0.19361E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5893
5.3558 2.9740 2.4788 2.1347 1.2867 1.2867 1.0642 1.0642 0.9789 0.9789
0.8707 0.8707 0.7856 0.8546 0.8546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18562.10769289
-Hartree energ DENC = -35925.90111536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3217.76170789
PAW double counting = 130616.78116571 -129632.37816156
entropy T*S EENTRO = 0.02392403
eigenvalues EBANDS = -8886.32037201
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.73674764 eV
energy without entropy = -2279.76067167 energy(sigma->0) = -2279.74472232
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.4430782E-05 (-0.7718684E-05)
number of electron 1204.0000471 magnetization
augmentation part 54.1042564 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18562.10769289
-Hartree energ DENC = -35925.86921496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3217.76074332
PAW double counting = 130614.42341583 -129630.02061213
entropy T*S EENTRO = 0.02388340
eigenvalues EBANDS = -8886.35106233
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.73674321 eV
energy without entropy = -2279.76062661 energy(sigma->0) = -2279.74470434
--------------------------------------------------------------------------------------------------------
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 -89.4670 2 -89.9375 3 -90.2651 4 -88.6364 5 -89.6034
6 -88.8621 7 -89.9695 8 -89.2183 9 -89.2100 10 -88.7992
11 -89.0130 12 -88.8264 13 -89.3643 14 -88.6853 15 -88.5346
16 -89.8307 17 -89.8686 18 -90.1030 19 -90.9636 20 -89.5583
21 -88.6030 22 -89.4350 23 -88.9647 24 -88.1563 25 -90.0815
26 -89.0078 27 -89.2555 28 -90.0195 29 -89.0677 30 -89.1282
31 -87.6346 32 -89.0961 33 -89.2932 34 -89.1129 35 -89.9658
36 -88.8021 37 -88.4991 38 -89.2363 39 -87.9205 40 -90.6057
41 -91.3391 42 -90.9052 43 -90.0670 44 -88.9439 45 -89.8213
46 -89.1487 47 -90.0731 48 -88.5107 49 -90.4526 50 -89.1054
51 -88.8413 52 -89.2772 53 -88.5157 54 -89.3363 55 -89.4213
56 -89.2324 57 -89.1925 58 -88.9339 59 -88.9985 60 -89.3617
61 -89.4251 62 -89.4325 63 -89.6740 64 -89.7354 65 -88.0330
66 -90.3661 67 -90.1638 68 -89.2586 69 -89.7754 70 -54.0077
71 -54.2263 72 -52.8066 73 -53.3882 74 -52.8162 75 -53.2821
76 -53.0453 77 -53.0335 78 -54.7116 79 -52.6860 80 -52.9237
81 -53.3252 82 -53.1940 83 -52.8560 84 -52.7979 85 -53.0473
86 -53.1640 87 -52.2090 88 -52.4432 89 -53.6114 90 -53.0494
91 -52.7584 92 -53.3302 93 -51.8342 94 -53.3397 95 -54.1641
96 -52.8213 97 -53.3756 98 -53.0601 99 -53.3304 100 -53.2251
101 -54.3581 102 -53.1000 103 -53.0424 104 -53.1001 105 -53.3226
106 -53.2916 107 -52.5347 108 -52.8407 109 -52.6825 110 -52.4817
111 -53.0914 112 -52.3788 113 -51.5523 114 -54.4860 115 -52.7963
116 -53.6989 117 -53.1369 118 -52.6164 119 -53.3145 120 -52.8325
121 -52.7462 122 -53.1194 123 -52.6074 124 -53.0794 125 -52.5911
126 -53.5591 127 -53.3473 128 -54.0389 129 -75.3019 130 -75.0186
131 -75.2732 132 -75.4234 133 -75.0714 134 -75.3775 135 -74.9019
136 -75.1976 137 -75.6803 138 -76.5201 139 -75.1709 140 -74.9027
141 -75.5408 142 -75.5347 143 -74.6211 144 -75.6560 145 -75.9520
146 -75.6441 147 -75.9643 148 -77.2485 149 -76.0543 150 -75.5092
151 -75.4978 152 -75.3051 153 -75.1340 154 -75.1774 155 -75.5133
156 -75.5294 157 -75.2604 158 -75.5965 159 -75.5430 160 -75.4212
161 -74.3730 162 -75.1630 163 -71.5018 164 -74.3969 165 -74.9637
166 -74.9695 167 -75.3295 168 -74.8395 169 -75.3673 170 -74.9826
171 -75.2174 172 -74.8809 173 -75.2429 174 -74.9091 175 -75.1216
176 -75.0926 177 -74.6427 178 -73.5069 179 -76.0540 180 -75.9958
181 -76.0667 182 -77.2219 183 -75.6027 184 -75.4977 185 -75.1782
186 -75.3868 187 -75.0798 188 -75.3465 189 -74.1357 190 -75.8148
191 -76.4827 192 -75.7087 193 -74.8773 194 -75.4716 195 -75.0054
196 -75.3715 197 -75.4524 198 -75.4076 199 -75.4953 200 -75.3314
201 -75.2508 202 -75.0947 203 -75.4609 204 -75.3811 205 -75.4057
206 -75.3332 207 -75.1547 208 -75.5889 209 -75.5473 210 -75.3528
211 -75.4103 212 -75.4862 213 -75.3322 214 -75.2931 215 -75.4908
216 -75.1306 217 -36.7487 218 -35.7986 219 -35.1392 220 -36.9509
221 -35.7301 222 -37.0438 223 -35.1531 224 -35.0384 225 -35.4247
226 -34.8922 227 -33.9651 228 -35.2505 229 -37.6108 230 -35.2245
231 -35.4051 232 -35.3832 233 -36.6429 234 -36.6296 235 -35.5911
236 -35.9796 237 -35.4045 238 -37.6490 239 -37.9787 240 -36.9148
241 -37.1766 242 -36.7265 243 -37.0744 244 -37.0294 245 -37.0236
246 -36.5567 247 -36.7792 248 -37.1986 249 -37.0797 250 -36.5404
251 -36.8836 252 -36.9204 253 -37.0780 254 -36.1743 255 -36.1451
256 -36.8451 257 -37.0106 258 -36.4570 259 -37.1234 260 -36.0770
261 -37.3202 262 -38.0926 263 -36.8622 264 -37.2094 265 -36.9674
266 -37.1048 267 -37.1350 268 -36.9962 269 -36.8260 270 -37.2143
271 -37.2931 272 -36.9373 273 -37.7252 274 -37.9344 275 -36.9561
276 -37.1685 277 -36.7992 278 -37.2163 279 -36.9274 280 -37.0347
281 -36.4793 282 -36.6012 283 -37.2500 284 -37.0639 285 -36.7296
286 -36.7878 287 -36.7980 288 -37.0979 289 -36.1664 290 -36.5951
291 -36.8682 292 -36.9729 293 -36.3323 294 -37.0417 295 -36.0768
296 -37.3968 297 -38.2054 298 -36.8762 299 -37.1217 300 -36.8981
301 -37.1124 302 -37.2729 303 -37.0001 304 -36.9831 305 -37.1487
306 -37.3831 307 -37.1352 308 -36.5520 309 -36.5550 310 -36.6611
311 -36.7846 312 -36.6962 313 -36.7915 314 -36.5804 315 -36.5849
316 -36.6637 317 -36.3157 318 -36.1786 319 -36.4736 320 -37.0343
321 -36.9578 322 -37.1209 323 -36.3340 324 -36.4257 325 -36.4042
326 -35.5414 327 -35.5054 328 -35.4972 329 -37.6868 330 -38.0458
331 -37.9995 332 -36.8521 333 -36.6890 334 -36.8100 335 -37.5488
336 -37.4303 337 -37.1651 338 -37.1120 339 -37.1281 340 -37.2787
341 -36.4828 342 -36.5688 343 -36.4494 344 -37.1645 345 -37.1986
346 -37.2253 347 -36.6346 348 -36.6803 349 -36.6036 350 -36.6843
351 -36.5746 352 -36.5219 353 -37.0015 354 -36.9361 355 -36.8970
356 -36.5254 357 -36.6228 358 -36.4592 359 -36.8257 360 -36.8447
361 -36.9896 362 -36.4091 363 -36.5297 364 -36.4817 365 -37.3764
366 -37.5701 367 -37.5318 368 -37.1061 369 -37.2062 370 -37.3018
371 -39.2008 372 -36.6911 373 -36.9983 374 -39.7272 375 -39.5911
376 -38.9326 377 -39.7443 378 -36.3373 379 -36.4772 380 -36.2131
E-fermi : 0.8141 XC(G=0): -7.2158 alpha+bet : -6.6907
Fermi energy: 0.8140937274
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6204 2.00000
2 -21.1892 2.00000
3 -20.6603 2.00000
4 -20.5247 2.00000
5 -20.5134 2.00000
6 -20.4048 2.00000
7 -20.3338 2.00000
8 -20.3008 2.00000
9 -20.2454 2.00000
10 -20.2160 2.00000
11 -20.1965 2.00000
12 -20.1611 2.00000
13 -20.1349 2.00000
14 -20.1090 2.00000
15 -20.0910 2.00000
16 -20.0672 2.00000
17 -20.0151 2.00000
18 -19.9149 2.00000
19 -19.8681 2.00000
20 -19.8276 2.00000
21 -19.8024 2.00000
22 -19.7771 2.00000
23 -19.7477 2.00000
24 -19.7220 2.00000
25 -19.6938 2.00000
26 -19.6677 2.00000
27 -19.6583 2.00000
28 -19.6271 2.00000
29 -19.6060 2.00000
30 -19.6007 2.00000
31 -19.5706 2.00000
32 -19.5537 2.00000
33 -19.5189 2.00000
34 -19.4755 2.00000
35 -19.4582 2.00000
36 -19.4409 2.00000
37 -19.4168 2.00000
38 -19.3909 2.00000
39 -19.3534 2.00000
40 -19.3279 2.00000
41 -19.3070 2.00000
42 -19.2879 2.00000
43 -19.2805 2.00000
44 -19.2720 2.00000
45 -19.2354 2.00000
46 -19.2136 2.00000
47 -19.1823 2.00000
48 -19.1743 2.00000
49 -19.1691 2.00000
50 -19.1322 2.00000
51 -19.1186 2.00000
52 -19.1031 2.00000
53 -19.0871 2.00000
54 -19.0811 2.00000
55 -19.0481 2.00000
56 -19.0356 2.00000
57 -19.0189 2.00000
58 -19.0164 2.00000
59 -18.9934 2.00000
60 -18.9637 2.00000
61 -18.9511 2.00000
62 -18.9486 2.00000
63 -18.9393 2.00000
64 -18.9156 2.00000
65 -18.8950 2.00000
66 -18.8567 2.00000
67 -18.8491 2.00000
68 -18.8460 2.00000
69 -18.8383 2.00000
70 -18.8058 2.00000
71 -18.7678 2.00000
72 -18.7591 2.00000
73 -18.7396 2.00000
74 -18.7241 2.00000
75 -18.6917 2.00000
76 -18.6633 2.00000
77 -18.6327 2.00000
78 -18.6207 2.00000
79 -18.6030 2.00000
80 -18.5841 2.00000
81 -18.4608 2.00000
82 -18.3668 2.00000
83 -18.3548 2.00000
84 -18.2948 2.00000
85 -18.0151 2.00000
86 -17.9542 2.00000
87 -17.1823 2.00000
88 -15.1325 2.00000
89 -13.6153 2.00000
90 -13.5301 2.00000
91 -13.2401 2.00000
92 -13.0396 2.00000
93 -12.9460 2.00000
94 -12.8446 2.00000
95 -12.7647 2.00000
96 -12.7301 2.00000
97 -12.7227 2.00000
98 -12.6683 2.00000
99 -12.6155 2.00000
100 -12.5580 2.00000
101 -12.5188 2.00000
102 -12.4762 2.00000
103 -12.4563 2.00000
104 -12.4132 2.00000
105 -12.3919 2.00000
106 -12.3646 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
19.120 26.680 0.002 0.011 -0.014 0.004 0.022 -0.027
26.680 37.235 0.003 0.016 -0.020 0.005 0.030 -0.037
0.002 0.003 4.273 0.001 0.002 7.968 0.001 0.003
0.011 0.016 0.001 4.273 0.000 0.001 7.968 0.001
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0.004 0.005 7.968 0.001 0.003 14.869 0.002 0.006
0.022 0.030 0.001 7.968 0.001 0.002 14.869 0.001
-0.027 -0.037 0.003 0.001 7.975 0.006 0.001 14.881
total augmentation occupancy for first ion, spin component: 1
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0.387 -0.209 -0.021 -0.937 -0.292 0.003 0.258 0.123
0.445 -0.326 0.058 -0.296 -1.325 -0.011 0.123 0.418
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1014.70409 1014.70409 1014.70409
Ewald -5294.53704 -8293.33319 -4974.87798 652.90064 -1715.26441 954.82006
Hartree 12944.30859 10496.88483 12484.58376 418.04881 -1719.88252 462.32824
E(xc) -4969.81726 -4971.96983 -4968.64434 1.46252 0.59527 1.37811
Local -22610.17339-17206.65105-22387.83805 -1036.90240 3488.14880 -1342.03316
n-local -579.17396 -580.21989 -540.73502 -12.38488 -3.75411 6.82862
augment 254.68632 256.86653 245.65937 0.64453 -2.26901 -5.08409
Kinetic 19047.05964 19151.19942 18906.54590 -20.10221 -37.36925 -105.02557
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -192.9429999 -132.5190917 -220.6022673 3.6670114 10.2047546 -26.7877968
in kB -61.5919785 -42.3032349 -70.4214723 1.1705969 3.2575995 -8.5512996
external PRESSURE = -58.1055619 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5018.98
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.000000000 0.058309038 0.000000000 0.000000000
0.000000000 17.064250000 0.000000000 0.000000000 0.058602048 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.150000000 17.064250000 17.150000000 0.058309038 0.058602048 0.058309038
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.410E+02 0.228E+02 0.437E+02 0.451E+02 -.254E+02 -.462E+02 -.410E+01 0.247E+01 0.249E+01 0.316E-04 0.753E-04 0.465E-03
0.285E+02 -.112E+02 0.394E+02 -.323E+02 0.124E+02 -.431E+02 0.374E+01 -.116E+01 0.370E+01 -.310E-04 0.821E-05 0.364E-03
0.362E+02 -.928E+01 0.253E+02 -.394E+02 0.118E+02 -.290E+02 0.313E+01 -.247E+01 0.369E+01 0.695E-05 0.601E-04 0.131E-03
0.905E+01 0.403E+02 0.132E+02 -.829E+01 -.456E+02 -.149E+02 -.745E+00 0.518E+01 0.169E+01 0.126E-03 -.237E-04 0.308E-03
0.362E+02 0.970E+01 -.464E+02 -.391E+02 -.100E+02 0.510E+02 0.292E+01 0.306E+00 -.454E+01 0.194E-03 0.937E-06 0.267E-03
0.855E+01 -.408E+02 0.304E+02 -.705E+01 0.456E+02 -.332E+02 -.148E+01 -.470E+01 0.274E+01 0.285E-04 -.392E-03 0.498E-03
0.399E+02 0.331E+02 0.438E+02 -.433E+02 -.358E+02 -.471E+02 0.332E+01 0.260E+01 0.335E+01 0.543E-04 -.782E-04 0.577E-03
0.341E+02 -.171E+02 -.137E+02 -.373E+02 0.186E+02 0.181E+02 0.322E+01 -.148E+01 -.441E+01 -.658E-04 -.300E-03 0.695E-03
-.252E+02 -.359E+02 0.107E+02 0.276E+02 0.404E+02 -.130E+02 -.231E+01 -.438E+01 0.222E+01 -.106E-03 0.154E-03 -.244E-03
-.280E+02 0.262E+02 -.379E+01 0.321E+02 -.298E+02 0.490E+01 -.403E+01 0.356E+01 -.110E+01 -.232E-04 0.225E-04 0.403E-05
0.180E+02 0.287E+02 0.213E+02 -.212E+02 -.311E+02 -.251E+02 0.319E+01 0.238E+01 0.380E+01 -.385E-03 0.871E-04 -.411E-03
-.272E+02 0.289E+02 -.257E+02 0.300E+02 -.333E+02 0.278E+02 -.273E+01 0.427E+01 -.211E+01 -.292E-03 -.630E-03 0.248E-03
-.417E+01 -.432E+02 -.339E+02 0.497E+01 0.475E+02 0.372E+02 -.787E+00 -.416E+01 -.332E+01 -.173E-03 -.655E-03 0.190E-03
0.342E+02 -.370E+01 -.300E+01 -.398E+02 0.242E+01 0.328E+01 0.562E+01 0.128E+01 -.283E+00 -.408E-03 -.746E-03 0.327E-03
0.428E+02 0.300E+02 0.158E+02 -.476E+02 -.316E+02 -.181E+02 0.476E+01 0.157E+01 0.228E+01 -.171E-04 -.446E-04 0.170E-03
-.348E+02 0.280E+02 0.279E+02 0.389E+02 -.298E+02 -.311E+02 -.407E+01 0.182E+01 0.322E+01 -.466E-04 0.500E-04 -.903E-04
0.584E+01 0.472E+02 -.483E+02 -.548E+01 -.497E+02 0.531E+02 -.356E+00 0.247E+01 -.474E+01 -.206E-03 0.255E-04 0.176E-03
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0.363E+01 -.534E+02 0.144E+02 -.383E+01 0.585E+02 -.168E+02 0.199E+00 -.491E+01 0.235E+01 -.105E-03 0.444E-03 0.375E-04
0.299E+02 -.137E+02 -.449E+02 -.330E+02 0.138E+02 0.493E+02 0.313E+01 -.114E+00 -.440E+01 -.378E-03 0.751E-03 0.549E-05
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0.891E+01 -.456E+02 -.189E+02 -.103E+02 0.508E+02 0.203E+02 0.140E+01 -.506E+01 -.138E+01 0.358E-04 -.130E-03 -.702E-05
0.107E+02 -.221E+02 -.430E+02 -.111E+02 0.230E+02 0.484E+02 0.387E+00 -.942E+00 -.541E+01 0.207E-03 0.837E-04 -.167E-03
0.100E+02 -.534E+02 0.198E+02 -.104E+02 0.585E+02 -.222E+02 0.395E+00 -.495E+01 0.235E+01 0.105E-03 -.555E-04 0.267E-03
0.344E+02 0.183E+02 0.168E+02 -.387E+02 -.213E+02 -.183E+02 0.427E+01 0.290E+01 0.152E+01 0.130E-03 0.764E-04 0.906E-04
0.232E+02 -.575E+02 -.651E+02 -.217E+02 0.620E+02 0.716E+02 -.148E+01 -.447E+01 -.644E+01 0.332E-03 0.107E-03 0.188E-03
0.819E+01 0.237E+02 -.407E+02 -.120E+02 -.271E+02 0.431E+02 0.381E+01 0.334E+01 -.240E+01 0.212E-03 0.223E-03 -.953E-03
-.341E+02 -.597E+02 -.103E+02 0.376E+02 0.641E+02 0.916E+01 -.347E+01 -.430E+01 0.115E+01 -.316E-03 -.315E-03 0.255E-03
-.223E+02 -.267E+01 0.909E+02 0.211E+02 0.534E+01 -.987E+02 0.115E+01 -.267E+01 0.778E+01 -.104E-04 -.256E-03 0.495E-03
0.231E+01 0.103E+03 0.411E+02 -.247E+01 -.111E+03 -.446E+02 0.156E+00 0.769E+01 0.342E+01 -.366E-03 0.165E-02 0.252E-03
-.291E+02 0.485E+02 0.638E+02 0.317E+02 -.526E+02 -.706E+02 -.260E+01 0.410E+01 0.673E+01 -.692E-03 0.907E-03 0.773E-03
-.579E+02 0.475E+02 0.106E+02 0.642E+02 -.519E+02 -.132E+02 -.629E+01 0.438E+01 0.261E+01 0.100E-03 0.207E-03 0.231E-03
0.372E+02 -.317E+02 0.119E+02 -.412E+02 0.359E+02 -.115E+02 0.392E+01 -.417E+01 -.393E+00 -.433E-03 0.147E-02 0.591E-03
-.207E+02 -.292E+01 0.600E+02 0.237E+02 0.382E+01 -.645E+02 -.309E+01 -.897E+00 0.448E+01 0.388E-03 0.969E-03 0.389E-03
0.190E+02 0.429E+02 0.101E+02 -.219E+02 -.481E+02 -.112E+02 0.287E+01 0.501E+01 0.105E+01 0.240E-03 0.626E-03 0.864E-03
-----------------------------------------------------------------------------------------------
-.205E+02 0.117E+02 0.282E+02 -.148E-11 0.476E-12 0.941E-13 0.205E+02 -.118E+02 -.281E+02 -.264E-01 -.941E-02 -.934E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68260 1.47455 17.06884 -0.006470 -0.064875 -0.000986
4.51192 1.46652 6.59068 0.002883 -0.023834 0.112104
16.87597 4.70228 0.68458 -0.016052 -0.121952 0.083140
5.33546 4.10152 5.05315 0.074173 0.068426 -0.026609
1.70134 1.80481 9.00664 -0.002482 -0.005372 -0.134554
4.82048 1.78620 13.45626 0.016229 0.047537 0.141607
1.63879 4.64550 10.61288 0.007769 0.104232 0.102202
4.62714 4.59285 11.99202 -0.029767 0.129767 -0.097682
0.30415 7.84859 17.00246 0.034782 0.042373 -0.027402
4.34529 7.09677 6.15014 0.013059 0.020456 0.073496
1.16483 10.18035 2.23031 -0.005549 -0.015468 0.008004
4.20851 9.44166 3.75796 0.011667 0.015449 -0.083815
1.47865 6.41405 7.93822 0.033629 0.002369 0.004055
4.95360 6.80128 14.42783 0.009866 -0.048481 0.104847
5.07813 9.92634 13.85893 0.036240 0.063825 0.027028
1.38411 13.18470 0.05163 -0.006818 -0.019666 -0.036234
4.49226 13.70597 7.05442 0.016800 0.094359 0.046078
1.68680 15.80430 2.19534 0.008935 -0.001869 0.061381
4.13452 15.90154 4.65118 -0.015815 -0.013066 -0.134924
1.47603 14.52005 7.97822 0.034060 -0.012099 0.022686
4.43313 12.95670 14.78879 0.001076 0.011980 0.022027
1.61089 16.10305 10.72465 -0.015253 -0.080283 0.100563
4.64796 15.78292 12.37549 -0.002731 -0.156163 -0.048791
6.90397 2.09364 15.69937 0.009928 0.022369 -0.048572
9.98333 1.58804 6.54006 0.011121 -0.000838 0.093055
7.06163 5.20693 2.94265 0.002384 -0.048724 -0.052697
9.74862 4.03841 4.27651 -0.017207 -0.026621 -0.043333
7.27078 1.44707 8.43246 0.006881 -0.082204 -0.136872
9.87674 2.03078 14.62359 0.038772 0.062607 0.081562
7.52179 4.31559 9.99512 0.006139 0.048654 0.091723
9.80432 4.35397 12.43894 0.036515 -0.027709 -0.101639
7.22703 6.96620 0.32775 0.014779 -0.049602 -0.104698
9.98841 7.30951 5.65869 -0.009088 -0.029121 0.084128
6.99006 9.83830 2.01692 0.001108 -0.027191 0.130530
9.74385 10.11915 3.88862 -0.011976 0.117392 -0.041249
7.65132 6.82151 7.90046 -0.026002 0.032000 -0.081306
7.63974 11.11719 11.32064 -0.029081 0.020888 0.003196
10.27024 11.31350 12.86666 -0.026949 0.028310 -0.121346
7.18933 12.12680 16.60809 -0.013421 0.052540 -0.012551
10.24634 13.17832 6.58779 -0.000062 -0.060893 0.047622
7.11713 15.88827 3.33091 0.001963 0.000378 -0.009856
9.99017 15.90237 4.69847 -0.030425 -0.014432 -0.133681
7.47228 13.57278 8.61889 -0.007480 -0.068778 -0.079833
10.23208 13.71824 14.77503 0.009017 -0.005841 0.092275
7.35958 16.05805 10.60506 -0.008160 -0.019028 0.125317
9.58610 16.42295 13.01926 -0.011659 0.032739 -0.140220
12.33888 1.14779 16.71888 0.001740 -0.004010 -0.044430
15.96986 1.30591 7.53012 0.023187 0.077938 -0.035285
14.07196 3.23857 1.48712 0.072060 -0.010397 0.039179
15.38630 2.97537 4.65381 -0.069622 -0.015359 -0.042001
12.91555 1.79031 8.96475 0.016292 -0.035104 -0.084183
15.45729 0.15061 15.57904 -0.052693 -0.003664 -0.060866
13.02646 3.84927 11.43612 -0.000581 0.027938 0.000370
15.90040 4.99156 12.26929 0.007073 0.033923 -0.039990
13.26688 7.98147 16.96553 0.083582 -0.011839 -0.041905
16.99845 5.49091 5.57912 0.055275 0.072801 0.060518
12.13673 10.50237 1.53742 -0.020900 0.053878 0.081430
16.79739 10.25036 5.16334 0.029811 -0.068501 -0.072332
15.29525 8.12965 14.39343 0.014201 0.019383 0.024182
12.36077 12.07891 11.09811 0.069999 0.011941 -0.028399
14.93067 11.21145 12.93741 0.016635 0.060387 -0.013084
12.63131 13.50457 16.83021 0.019729 0.029266 -0.016463
16.03766 13.00749 6.79927 -0.044279 0.076938 0.093057
11.95386 16.17985 2.01809 -0.008016 0.005184 0.056726
14.36042 13.34882 4.30960 0.042519 0.026270 -0.030137
13.17823 13.18841 8.49082 -0.010790 -0.014927 -0.106748
15.66630 13.21407 15.27491 0.020602 0.079937 0.060047
13.63914 15.69285 10.68256 0.021152 0.010370 0.050920
16.18741 15.87232 12.73898 0.007728 0.002572 -0.051629
1.37041 0.56780 1.55496 -0.007339 0.007224 -0.018076
0.90841 3.40142 0.01495 0.027856 0.034077 -0.003816
4.03752 5.40400 5.37747 -0.032316 -0.020353 -0.037858
3.22697 2.13611 7.87280 0.015986 -0.087280 0.025427
5.82122 4.99685 10.58418 -0.027219 -0.114991 -0.008530
17.04942 9.07304 1.25464 0.029411 -0.002304 0.003114
2.78391 9.16601 2.49446 0.047880 0.096609 -0.014022
2.83062 7.53132 7.26882 0.048660 -0.035528 -0.001370
17.14284 8.35082 9.18372 -0.050250 0.015143 0.042942
3.99143 11.49960 13.55808 -0.032503 -0.002816 -0.027610
6.44845 10.07086 12.44489 -0.025750 0.085947 0.001803
16.95484 8.46479 15.27697 -0.020904 -0.116134 -0.001201
1.45411 11.97084 1.55670 0.026879 -0.007939 -0.026889
4.82594 14.73292 14.00120 0.023008 -0.017279 -0.031369
3.14729 15.25556 11.37053 0.032661 0.063902 -0.013238
3.05165 12.91765 16.24989 -0.015802 0.126835 -0.032956
10.49334 5.73203 4.71802 0.022765 0.005156 -0.004807
11.52658 4.93402 11.73176 -0.033115 -0.034559 -0.025979
8.56533 2.90790 15.60090 0.020012 -0.059097 0.056144
10.16085 11.40135 5.56896 0.005896 0.048089 -0.028670
5.82426 7.24181 7.40065 -0.010379 -0.129460 -0.025394
6.51056 6.71840 15.63678 -0.055783 0.093369 0.036540
6.90046 12.20078 9.86668 0.031875 0.012035 0.022698
8.82574 12.81714 15.55230 -0.044334 0.120521 -0.001662
15.85326 1.43217 5.61665 0.047990 -0.005034 0.040795
15.29837 2.53271 2.73674 0.015171 0.133169 0.007655
14.67736 2.30974 8.42708 -0.013844 -0.068973 0.043491
11.66033 2.00757 7.42414 0.004684 -0.144328 0.004982
12.71308 0.12793 9.91414 -0.004096 0.010447 0.021256
15.40680 6.30315 13.67856 0.000096 0.003882 -0.016205
13.58260 0.36839 15.54908 0.055676 0.080936 0.027281
11.77096 6.95576 7.69526 -0.010019 -0.009584 -0.017920
14.68910 9.35165 13.05975 -0.032374 -0.061500 0.000134
11.79598 11.87614 0.26243 -0.010776 -0.003668 0.005288
15.59927 14.19837 5.45454 0.032881 -0.017881 -0.046904
12.65016 14.57480 1.28364 0.036130 0.004576 -0.049342
16.40788 14.31293 13.83234 -0.008891 0.020840 0.047804
6.81227 4.14434 6.15158 -0.095554 0.029310 0.026756
3.48157 2.10555 14.69007 -0.014107 -0.057775 -0.079339
3.44251 6.36358 15.42295 -0.009202 0.078436 -0.072292
4.72560 9.75209 15.72434 -0.035208 0.011568 -0.072154
1.39112 15.73657 6.58221 -0.040296 -0.004024 -0.031165
7.10053 6.79254 3.85899 0.007831 0.055787 0.068791
7.65898 10.42798 15.86961 0.050782 -0.033075 -0.035026
7.42166 15.77145 1.54847 0.036246 0.079726 0.066053
15.57483 16.63957 8.07537 -0.056167 -0.058444 0.054730
13.08059 4.72670 1.85838 -0.061246 0.021099 0.004037
15.91438 15.92263 16.83152 0.056192 0.001269 0.015396
13.35553 2.59200 12.77076 0.017735 -0.008148 0.020396
0.56309 6.55784 4.23923 -0.026638 -0.033822 -0.045295
15.20028 9.34556 4.88017 -0.027102 0.076965 0.045579
11.05706 13.40401 10.78086 -0.038762 -0.000641 0.035180
15.24178 12.95492 2.70500 -0.062241 -0.027613 0.031728
12.85638 15.19094 12.30376 -0.046304 -0.002430 -0.070634
4.42563 11.89440 6.75350 -0.000311 -0.115857 -0.032413
8.14858 8.16907 9.06370 0.013255 -0.039372 0.076369
13.25849 16.94110 3.11350 0.041587 -0.074229 -0.051303
13.76164 3.75724 5.12118 0.013148 -0.065095 0.064944
11.41585 6.86922 15.35907 0.093962 0.032029 0.006225
4.67397 2.61141 5.41468 -0.033001 -0.046994 -0.032510
5.78783 4.25371 3.44725 -0.050628 -0.057092 0.013997
0.36464 1.69107 8.04966 0.015595 0.017719 -0.009652
1.82694 0.51848 10.02904 0.024726 0.049158 0.005715
4.78335 3.00053 12.35676 0.011450 -0.105919 -0.026882
1.53341 3.12994 9.99245 -0.020188 -0.068961 -0.001004
4.98787 5.58825 13.25916 0.016975 -0.020216 -0.000760
2.99329 4.78605 11.55266 0.005937 0.014971 0.005976
16.33170 1.39140 16.31813 0.053104 0.110324 0.023306
16.82559 6.23650 0.09821 -0.032987 0.072471 -0.047665
4.33068 8.23186 4.90468 0.005344 -0.013071 0.011134
5.63962 9.64628 2.97591 -0.009451 0.002059 0.005431
0.96510 5.33165 6.79733 -0.017898 -0.091674 -0.062878
1.87614 5.66435 9.33608 0.023827 0.036089 -0.011544
4.79029 8.24619 13.59239 -0.024789 0.009336 -0.076873
0.09755 7.31697 8.20298 -0.028437 -0.038012 -0.041937
4.29545 14.58381 5.61916 0.005487 -0.092619 0.034724
1.66100 14.67978 0.95387 0.010535 0.015612 -0.023986
4.09345 0.13531 5.64793 -0.028000 0.032783 0.028216
5.63096 15.97893 3.84797 0.002680 0.001570 -0.003520
3.01837 15.82964 3.38653 -0.000988 -0.003323 -0.008676
3.10008 14.02595 7.95642 0.011959 0.001002 0.021244
0.24817 13.40691 7.69584 -0.052895 -0.064217 0.000832
1.13310 15.11039 9.47390 -0.020525 -0.044554 -0.017700
4.58666 0.31980 12.77087 -0.024214 0.038373 -0.020911
5.93974 15.64248 11.31421 -0.009618 -0.013610 0.001623
17.02850 13.09513 16.34661 0.005323 -0.014612 0.005423
9.67429 2.87210 5.50061 -0.022442 0.037854 -0.003121
8.40013 4.27312 3.33927 0.041221 -0.050664 0.012335
8.64890 1.34082 7.49285 0.000150 -0.013565 0.001723
5.94426 1.23049 7.42616 -0.005402 -0.013788 -0.002352
7.25373 0.30094 9.60917 -0.015369 0.038277 -0.000295
10.18751 2.85541 13.23611 0.037458 -0.046150 -0.014587
7.22545 2.88817 9.18031 -0.022205 0.050310 0.022143
9.18237 5.36476 13.46491 -0.050951 0.112824 0.075429
8.75066 4.09199 11.06194 0.006671 -0.010571 -0.006149
6.28431 1.78516 14.19839 0.003295 -0.003225 -0.009960
6.88087 5.65536 1.34738 -0.020522 -0.085919 0.035891
9.85250 8.64902 4.67986 -0.004540 -0.026730 -0.005306
7.04117 8.38399 1.17141 -0.013341 0.011497 0.014615
10.92382 10.28946 2.69593 -0.000276 -0.002316 -0.003488
8.29171 10.05256 3.09549 0.005823 0.005140 0.000180
8.66980 6.94481 6.58448 -0.000821 0.001772 -0.008702
7.88044 5.41509 8.76616 0.026307 -0.077903 0.022098
10.14034 9.99792 13.83041 -0.001638 0.025333 0.135520
10.87173 12.56068 13.73026 0.066965 0.050735 0.016049
11.34378 10.90040 11.66225 -0.041858 -0.125469 0.030418
8.81996 11.81272 12.26112 0.018756 0.045055 0.009662
8.85701 6.89393 0.05699 -0.006848 0.019857 0.034444
6.88121 11.14229 1.08593 -0.008352 0.125279 -0.089594
10.28318 14.54060 5.57129 0.025743 -0.043184 0.020694
10.20258 0.20436 5.57516 0.024039 0.058384 0.028917
10.69897 15.94886 3.18725 -0.008729 -0.002947 -0.009220
8.31753 15.85027 4.36467 -0.000732 -0.002578 0.001909
8.84029 13.30497 7.58778 -0.000273 0.002056 -0.001551
6.02915 13.95367 7.74453 0.003394 0.027126 -0.001748
9.79798 15.01967 13.84203 -0.007876 -0.036894 0.003669
7.83590 14.85022 9.58581 0.058322 0.018807 0.013071
9.35754 0.52545 14.15170 -0.055500 -0.054460 0.026346
8.42231 16.28779 11.84504 -0.007630 0.002400 0.001745
5.80796 12.58931 15.63454 0.007031 0.011654 0.009633
11.65146 0.18860 0.75941 -0.045770 0.014187 -0.008205
13.23801 2.27530 0.49043 -0.002377 -0.017723 -0.030736
16.61802 4.06072 4.87246 0.022570 -0.080909 -0.057021
12.64312 3.02775 10.03848 -0.015579 0.066163 0.018074
0.21286 5.08704 11.39246 -0.024209 0.013519 0.012026
14.52946 4.70932 11.34537 0.036762 0.033273 -0.015497
11.18441 1.79576 15.73107 -0.020321 0.021925 -0.025884
14.28741 7.41400 0.97792 -0.014981 0.015025 0.036085
12.46693 9.20964 0.54487 -0.029123 -0.002739 -0.002987
16.44602 11.61616 6.02716 0.019027 -0.026662 0.004626
0.42570 10.49988 3.71605 -0.000173 0.010048 0.013856
15.61524 6.10408 6.23309 -0.036414 -0.004884 -0.019087
11.23285 7.75713 6.64821 -0.010935 0.068136 -0.020738
15.29279 11.82613 14.44115 -0.024912 -0.103300 -0.028065
16.28458 11.49503 12.01262 0.009877 0.008114 0.013620
13.67176 11.98479 12.14529 -0.014826 0.032158 -0.011913
14.13606 8.31529 15.60300 0.006282 0.014753 -0.009680
12.21470 6.79795 16.55212 -0.079122 -0.103176 -0.034173
14.59354 12.87557 7.66221 0.013660 -0.011801 -0.009616
11.74869 13.27127 7.50077 -0.002492 0.008580 0.000979
12.97616 11.92822 9.54933 -0.004658 -0.120634 0.063859
13.53271 14.53287 9.42808 0.023536 0.056587 0.021357
15.89217 17.00035 13.95920 -0.020900 0.086027 0.039093
0.49159 16.15983 11.96050 -0.001817 0.005781 0.000143
15.16726 15.92709 11.40263 0.002748 0.004808 -0.007758
14.21704 13.44908 16.15437 -0.017046 0.001689 0.012041
11.57108 14.11604 15.70861 0.005197 0.041667 -0.007173
16.92911 4.78197 2.16383 0.000457 -0.000889 -0.001461
1.64095 0.96668 16.06719 0.009293 -0.014040 -0.006480
3.93555 10.68974 4.49001 -0.008415 0.090372 0.035789
0.21543 7.96858 10.19231 0.008283 -0.027829 0.014094
1.76054 7.59992 17.04683 0.002926 -0.002794 -0.007417
16.11117 8.72839 9.16797 -0.008100 0.021904 0.005510
6.99611 0.80487 16.45137 0.001379 -0.093000 0.033202
5.93616 2.95188 16.45396 -0.016131 0.037379 0.015018
10.72529 3.40775 3.33889 0.007735 -0.019063 -0.011223
8.36707 10.06166 10.58583 0.022211 -0.054331 -0.023515
7.05510 13.29655 0.41555 -0.000281 0.057861 0.016674
10.80061 16.78569 12.27450 0.003455 0.009709 -0.013602
15.38606 4.10983 0.46699 -0.011237 -0.007825 0.000873
16.12706 3.78537 13.11015 0.011091 -0.074571 0.031251
0.60754 9.49771 6.01810 0.023379 -0.027789 0.010519
13.35320 10.70956 2.36514 -0.001764 0.004662 0.010454
12.16237 7.62115 8.47653 0.017438 0.058242 0.034109
12.60424 6.33991 7.31890 0.026301 -0.046996 -0.009639
13.17311 14.22719 4.11969 -0.029375 0.034111 -0.003096
0.55537 15.45962 3.09841 0.003951 -0.013944 0.010174
13.81540 12.10465 4.91192 -0.030283 -0.088846 0.030792
0.91718 1.01358 2.46139 -0.009180 0.030116 0.013034
1.87566 3.62654 0.50386 -0.001826 0.008023 0.001774
3.26928 4.94214 6.01776 -0.013028 -0.034132 0.012088
2.81190 2.99118 7.30671 -0.030984 0.082776 -0.041500
6.00808 6.07540 10.70426 0.022642 0.164514 0.013453
16.24309 9.73628 0.89918 -0.026645 0.053972 -0.008723
2.42447 8.13264 2.61996 -0.033395 -0.148714 0.018017
2.24792 8.25866 6.67517 -0.027993 0.060795 -0.034062
2.91731 11.29814 13.72257 -0.001738 -0.014645 -0.001386
5.81819 9.56364 11.67974 -0.016134 -0.023575 -0.014044
0.61089 8.14168 14.59310 0.003498 -0.014592 -0.006553
0.86152 12.52885 2.30262 -0.020196 0.041066 0.009627
5.90178 14.80598 14.25656 -0.008156 0.010843 -0.000690
2.72112 14.38920 11.90495 -0.029869 -0.090895 0.038976
3.11240 11.82478 16.40355 0.004262 -0.168020 0.007492
10.76264 6.07246 3.69750 0.000413 0.023369 -0.006607
11.32192 5.46636 10.78648 -0.004437 0.034363 -0.028440
8.46624 3.88855 15.09664 -0.007061 0.121106 -0.045044
11.21074 11.06416 5.67870 0.011260 -0.018319 -0.001529
5.87590 8.34106 7.51283 0.005036 0.166450 0.009724
6.82990 5.66954 15.49285 0.030577 -0.153664 -0.014147
6.43795 11.40231 9.25631 -0.029795 -0.083835 -0.032446
9.40500 11.88612 15.66478 0.043487 -0.109332 0.017186
16.82332 1.08695 5.21459 0.013825 -0.018384 -0.002361
15.22253 1.44420 2.66934 -0.008489 -0.179828 -0.000189
14.58623 3.33093 8.03395 -0.015765 0.152556 -0.040137
12.35143 1.80966 6.57982 -0.003492 -0.013604 -0.002204
11.97170 16.64302 9.30281 -0.019124 -0.040493 -0.012978
15.92307 5.80395 14.52416 0.011518 -0.033806 0.008866
13.36983 0.90016 14.60731 -0.007091 0.033899 -0.023276
13.59769 9.16618 13.06208 -0.003454 -0.005847 0.002679
11.59286 11.30380 16.48944 -0.009759 -0.044001 -0.021222
15.16098 15.10802 5.87470 -0.040015 0.122255 0.032805
12.41198 13.82189 2.05228 -0.009191 -0.078459 0.040326
16.70340 13.49540 13.15195 0.017411 -0.087360 -0.031510
2.37737 1.03711 1.51400 0.016711 0.026600 -0.004021
1.05994 3.63086 16.09290 -0.005410 0.012857 -0.001724
3.53148 5.59713 4.41619 -0.000249 0.005561 -0.000918
3.93612 2.60331 8.58516 0.007288 0.022133 0.015591
5.23419 4.91916 9.64806 0.005960 -0.004186 0.000226
16.57278 8.49266 2.06349 -0.016756 -0.043644 0.022755
3.27696 9.16760 1.50203 -0.001133 0.001204 0.001776
3.21449 8.11461 8.12383 0.013445 0.038796 0.028631
4.08716 11.85701 12.51991 0.002474 0.021459 -0.013215
7.17471 9.27790 12.70515 0.045570 -0.068644 0.017911
17.04826 9.55983 15.35431 0.011564 0.172383 0.009630
2.49977 12.16354 1.87513 0.002063 0.012029 -0.000689
4.34114 15.40079 14.74065 -0.026931 0.057511 0.023097
3.59072 14.82197 10.45630 0.006713 -0.017656 -0.018196
3.69813 13.30083 17.06723 0.006418 0.013844 0.010678
11.47087 5.48703 5.17711 0.000407 -0.013158 0.000740
11.79692 5.71826 12.45755 0.013951 0.078511 0.049423
8.90402 3.08762 16.63480 0.003964 0.005240 0.001556
9.62277 10.80166 6.32611 -0.016075 -0.047812 0.018726
5.29556 6.93914 8.32884 -0.005322 -0.012668 0.007612
7.29748 7.26903 15.08644 0.023015 0.034260 -0.012569
6.03426 12.75449 10.27978 -0.028556 0.041710 0.007479
8.29196 12.63759 14.59210 -0.000945 -0.002582 -0.000969
15.12641 0.64986 5.33675 -0.042314 -0.081078 -0.011470
16.31531 2.76381 2.37461 0.007090 0.004322 0.001073
15.12768 2.45542 9.42983 -0.002644 0.003028 -0.001585
11.59742 3.10978 7.43501 -0.005816 0.170351 0.003091
12.11326 0.48120 10.77654 -0.007706 0.020451 0.004103
14.35895 5.94576 13.77174 -0.010957 -0.020201 -0.005317
13.21926 16.40798 15.35780 -0.034422 -0.145492 -0.027945
15.04000 8.97314 12.08297 0.003080 -0.019166 -0.006242
10.81496 12.31675 0.53212 -0.018864 0.030042 0.002114
16.47876 14.48357 4.85895 0.008302 0.016153 -0.005242
13.72381 14.77154 1.46220 -0.005394 0.008328 -0.001272
0.21766 14.62451 14.29027 0.010185 0.019225 -0.000971
6.49311 4.17418 7.19903 -0.000060 0.000564 0.000920
7.38273 3.22353 6.01577 0.053010 -0.120918 -0.012055
7.49643 4.97682 5.98504 0.056022 0.094455 -0.009987
3.58209 3.11315 15.10670 0.007552 0.147619 0.048447
2.49068 2.01645 14.22295 -0.000345 -0.003935 -0.003966
3.53641 1.39265 15.51952 0.004108 -0.070074 0.049043
3.34737 7.00857 16.30062 -0.003426 0.054440 0.036515
2.51641 6.41361 14.83169 0.001176 0.003738 -0.001853
3.56647 5.33613 15.78675 0.012736 -0.144184 0.036614
5.16511 8.86540 16.18610 0.040201 -0.102035 0.037135
4.92283 10.60641 16.36718 0.016951 0.095236 0.054478
3.63056 9.58835 15.68600 0.004225 -0.006455 -0.005577
0.39207 16.13317 6.39522 -0.010563 0.021190 -0.001560
2.07243 16.57360 6.74923 0.051070 0.096839 0.008520
1.70314 15.21665 5.66496 0.009627 -0.032882 -0.019921
6.23541 7.38430 3.55206 -0.031723 0.050570 -0.007334
7.08600 6.70214 4.94683 0.001212 -0.001149 0.003885
7.99021 7.36940 3.57970 0.029925 0.045179 -0.007976
6.97301 9.63519 16.14672 -0.050445 -0.085872 0.019799
7.77839 10.45280 14.77955 -0.003753 0.002846 0.002759
8.63961 10.14106 16.27996 0.003976 -0.015444 0.005174
7.24124 14.71909 1.20824 -0.018929 -0.131277 -0.028146
6.73233 16.41645 0.98894 -0.032756 0.050439 -0.019757
8.46233 16.03496 1.32136 0.008575 0.011992 -0.000753
16.18824 15.83465 7.68119 0.044822 -0.085217 -0.028316
15.68409 16.60832 9.16979 0.001977 0.002378 -0.007004
14.52463 16.41354 7.84058 0.003250 -0.007438 -0.004165
12.24580 4.38659 2.49385 -0.007149 -0.016012 0.004826
13.63926 5.50685 2.38316 0.030753 0.075624 0.032135
12.65240 5.15131 0.93826 -0.008888 0.022716 -0.012865
16.97516 15.65106 16.79479 0.004967 -0.013732 -0.003416
15.30633 15.02351 16.85699 -0.050655 -0.116616 0.007887
15.75153 16.42664 0.64851 -0.009298 0.030503 0.019327
14.27987 2.03134 12.57654 0.029309 -0.044074 -0.004711
13.45437 3.07792 13.75235 0.002616 0.031783 0.020793
12.50356 1.90525 12.82546 -0.041966 -0.063101 0.003461
0.94186 7.50090 4.64609 0.036192 0.126158 0.036079
1.39553 6.05096 3.73300 0.021606 -0.037407 -0.008449
16.94782 6.79125 3.48644 -0.006225 0.007793 0.000648
14.57934 9.85628 4.13125 -0.013205 0.036135 -0.020913
15.36759 8.32162 4.53460 0.019150 -0.149025 -0.038837
14.61972 9.28916 5.81327 0.002167 0.001288 0.001815
11.35937 14.30396 10.25332 0.027160 0.126480 -0.047861
10.39532 12.84999 10.09552 -0.014516 -0.038593 -0.021280
10.44603 13.68827 11.63906 -0.004614 0.019212 0.009705
15.70109 13.84812 2.26533 0.036147 0.110043 -0.032240
16.04877 12.24896 2.93416 0.041042 -0.063910 0.010963
14.59951 12.48843 1.95099 -0.013707 -0.026391 -0.013096
13.41811 14.34433 12.71476 0.037291 -0.088566 0.029480
13.03175 16.04702 12.96875 0.014000 0.095434 0.044785
11.80048 14.95434 12.34910 -0.001670 -0.006497 -0.000339
3.47327 11.59139 6.30284 -0.007397 -0.010895 -0.007088
5.24548 11.53908 6.11727 0.010221 -0.014040 -0.007381
4.50574 11.39939 7.73309 0.003449 -0.033322 0.020146
9.17870 8.02412 9.42127 -0.003769 -0.009484 -0.003895
8.09695 9.15106 8.58278 -0.006432 0.140839 -0.045312
7.49762 8.18581 9.94895 -0.000190 -0.000721 -0.004138
13.35728 16.36393 4.04070 0.003447 -0.040468 0.026119
14.23740 16.94131 2.61640 -0.011174 -0.003919 -0.000800
12.98444 0.90210 3.38267 -0.028549 0.150615 0.027537
13.68576 3.93123 6.20042 0.001979 0.006449 0.001393
13.68693 4.73400 4.63272 -0.010514 0.134804 -0.047479
12.90140 3.15307 4.80234 -0.028011 -0.047134 -0.012472
15.82218 6.65178 7.02226 0.007391 0.040352 0.050935
11.01291 6.29941 8.15278 -0.027311 -0.051885 0.021822
0.67575 9.18164 8.95389 0.043004 0.092111 -0.009569
16.12388 11.80466 11.10667 -0.002493 0.005204 -0.013850
10.12409 9.12687 13.40962 -0.008693 -0.193487 -0.061778
9.13530 6.40571 16.41438 0.014316 -0.029684 -0.045626
15.03462 6.88741 0.63795 0.043210 -0.028879 -0.016461
10.67386 7.67438 15.43743 -0.044798 0.084038 0.009013
12.04787 7.05203 14.47365 0.000522 0.006381 0.006245
10.89371 5.91987 15.20406 -0.047916 -0.127738 -0.010687
-----------------------------------------------------------------------------------
total drift: 0.019320 -0.035796 0.067353
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.7367432096 eV
energy without entropy= -2279.7606266056 energy(sigma->0) = -2279.74470434
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 2 -------------------------------------------
--------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.3780302E-01 (-0.9211087E+00)
number of electron 1204.0000489 magnetization
augmentation part 54.0360686 magnetization
free energy = -0.227969894462E+04 energy without entropy= -0.227972252162E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2010577E-01 (-0.3490078E-01)
number of electron 1204.0000490 magnetization
augmentation part 54.0469831 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9074
0.9074
free energy = -0.227971905039E+04 energy without entropy= -0.227974268089E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.6483216E-02 (-0.1597726E-02)
number of electron 1204.0000489 magnetization
augmentation part 54.0445152 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3734
1.0305 1.7163
free energy = -0.227971256718E+04 energy without entropy= -0.227973619668E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.1867839E-02 (-0.1451694E-02)
number of electron 1204.0000489 magnetization
augmentation part 54.0431671 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2230
1.9082 0.8804 0.8804
free energy = -0.227971069934E+04 energy without entropy= -0.227973431254E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) : 0.2926769E-03 (-0.2436086E-03)
number of electron 1204.0000489 magnetization
augmentation part 54.0439397 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3126
2.3585 1.0560 1.0560 0.7799
free energy = -0.227971040666E+04 energy without entropy= -0.227973402336E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.4236589E-04 (-0.1460547E-03)
number of electron 1204.0000489 magnetization
augmentation part 54.0448453 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2436
2.3620 1.0380 1.0380 0.8900 0.8900
free energy = -0.227971036429E+04 energy without entropy= -0.227973398347E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.2546786E-04 (-0.2243459E-04)
number of electron 1204.0000489 magnetization
augmentation part 54.0441409 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2551
2.3973 1.0131 1.0131 1.2210 1.2210 0.6655
free energy = -0.227971033883E+04 energy without entropy= -0.227973395754E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.2070836E-04 (-0.1122756E-04)
number of electron 1204.0000489 magnetization
augmentation part 54.0443957 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2961
2.4319 1.6909 0.9421 0.9421 1.2062 1.1013 0.7585
free energy = -0.227971031812E+04 energy without entropy= -0.227973393486E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.1115102E-04 (-0.1250536E-05)
number of electron 1204.0000489 magnetization
augmentation part 54.0442143 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3357
2.7043 2.0243 0.9730 0.9730 1.2465 1.0235 1.0235 0.7175
free energy = -0.227971030697E+04 energy without entropy= -0.227973392211E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) : 0.4626301E-05 (-0.9761451E-06)
number of electron 1204.0000489 magnetization
augmentation part 54.0442143 magnetization
free energy = -0.227971030234E+04 energy without entropy= -0.227973391663E+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 -89.4538 2 -89.9104 3 -90.2705 4 -88.6103 5 -89.5658
6 -88.8026 7 -89.9960 8 -89.2230 9 -89.1998 10 -88.7989
11 -89.0261 12 -88.8417 13 -89.3925 14 -88.7030 15 -88.5326
16 -89.8444 17 -89.8631 18 -90.1176 19 -90.9914 20 -89.5723
21 -88.6135 22 -89.4568 23 -88.9644 24 -88.1573 25 -90.0824
26 -89.0212 27 -89.2312 28 -90.0024 29 -89.0575 30 -89.0995
31 -87.6569 32 -89.1265 33 -89.2794 34 -89.1512 35 -89.9911
36 -88.8219 37 -88.5115 38 -89.2057 39 -87.9181 40 -90.6222
41 -91.3482 42 -90.9273 43 -90.0794 44 -88.9121 45 -89.8164
46 -89.1339 47 -90.0822 48 -88.5170 49 -90.4632 50 -89.0951
51 -88.8536 52 -89.2919 53 -88.5126 54 -89.3320 55 -89.4215
56 -89.2259 57 -89.1904 58 -88.9184 59 -88.9907 60 -89.3606
61 -89.4146 62 -89.4361 63 -89.6671 64 -89.7557 65 -88.0414
66 -90.4164 67 -90.2035 68 -89.2571 69 -89.8201 70 -54.0134
71 -54.2163 72 -52.7865 73 -53.3859 74 -52.8341 75 -53.2952
76 -53.0732 77 -53.0592 78 -54.7373 79 -52.6887 80 -52.9418
81 -53.3412 82 -53.2067 83 -52.8658 84 -52.8309 85 -53.0777
86 -53.1437 87 -52.2240 88 -52.4465 89 -53.6389 90 -53.0859
91 -52.8086 92 -53.3519 93 -51.8411 94 -53.3468 95 -54.1918
96 -52.8430 97 -53.4055 98 -53.0590 99 -53.3199 100 -53.2564
101 -54.3751 102 -53.0829 103 -53.0410 104 -53.1116 105 -53.3349
106 -53.3345 107 -52.5453 108 -52.8457 109 -52.7159 110 -52.5031
111 -53.1026 112 -52.3824 113 -51.5386 114 -54.4947 115 -52.7897
116 -53.6956 117 -53.1627 118 -52.6216 119 -53.3249 120 -52.8405
121 -52.7568 122 -53.1448 123 -52.6278 124 -53.0605 125 -52.6071
126 -53.5938 127 -53.3629 128 -54.0132 129 -75.2257 130 -75.0214
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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26.678 37.232 0.003 0.016 -0.019 0.005 0.030 -0.037
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1014.70409 1014.70409 1014.70409
Ewald -5243.82485 -8409.63438 -4962.98688 646.82131 -1717.77391 958.86329
Hartree 12936.81803 10472.95104 12470.88308 415.49635 -1718.00271 464.60451
E(xc) -4968.11078 -4969.74163 -4966.82588 1.47045 0.61286 1.37885
Local -22645.75726-17082.55031-22382.58573 -1028.69522 3487.73241 -1348.40883
n-local -572.04973 -583.88876 -536.41967 -12.57848 -4.02827 6.89237
augment 254.20237 257.43283 245.41041 0.65670 -2.22443 -5.09022
Kinetic 19032.67817 19145.38553 18895.05373 -19.89577 -37.12407 -104.99890
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -191.3399761 -155.3415955 -222.7668571 3.2753335 9.1918791 -26.7589269
in kB -61.0802554 -49.5887191 -71.1124606 1.0455641 2.9342657 -8.5420837
external PRESSURE = -60.5938117 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5018.98
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.000000000 0.058309038 0.000000000 0.000000000
0.000000000 17.064250000 0.000000000 0.000000000 0.058602048 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.150000000 17.064250000 17.150000000 0.058309038 0.058602048 0.058309038
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.178E+02 0.112E+02 0.229E+02 0.774E-12 -.711E-14 0.437E-12 0.178E+02 -.112E+02 -.228E+02 0.174E-01 0.246E-01 -.533E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68228 1.47142 17.06879 0.047539 0.017435 0.003622
4.51206 1.46537 6.59609 -0.030269 0.054351 -0.105387
16.87519 4.69639 0.68860 -0.003124 0.171635 -0.102383
5.33904 4.10482 5.05186 -0.149770 -0.117259 0.046306
1.70122 1.80455 9.00014 0.061518 -0.015586 0.104886
4.82126 1.78849 13.46309 -0.031513 -0.082810 -0.177557
1.63917 4.65053 10.61781 -0.045870 -0.173836 -0.129615
4.62571 4.59911 11.98730 0.045435 -0.258328 0.103434
0.30583 7.85063 17.00113 -0.004404 -0.030067 0.011250
4.34592 7.09776 6.15369 -0.010018 -0.048545 -0.077196
1.16456 10.17960 2.23070 0.000459 0.017848 -0.001865
4.20908 9.44240 3.75391 -0.057089 0.049346 0.143872
1.48027 6.41416 7.93842 -0.034447 -0.052252 -0.081383
4.95408 6.79894 14.43289 0.012779 0.095943 -0.120607
5.07988 9.92941 13.86023 -0.012590 -0.025365 -0.054322
1.38379 13.18375 0.04989 0.028729 0.017514 0.018134
4.49307 13.71053 7.05664 -0.000095 -0.175844 -0.023305
1.68724 15.80421 2.19830 -0.010204 -0.011865 -0.057556
4.13376 15.90091 4.64468 0.036077 0.010462 0.207387
1.47767 14.51946 7.97931 -0.050004 -0.031802 -0.048050
4.43319 12.95728 14.78986 -0.006919 0.007158 -0.012423
1.61016 16.09918 10.72950 0.038585 0.148965 -0.162731
4.64783 15.77538 12.37313 0.012693 0.216660 0.098183
6.90445 2.09472 15.69703 -0.004432 -0.071986 0.075470
9.98387 1.58800 6.54455 0.007118 0.030360 -0.071190
7.06175 5.20458 2.94011 -0.000281 -0.001452 0.114829
9.74779 4.03712 4.27442 0.072344 -0.004090 0.039303
7.27111 1.44310 8.42586 -0.027193 0.163315 0.194293
9.87861 2.03380 14.62752 -0.035113 -0.112818 -0.083608
7.52209 4.31794 9.99955 -0.037376 -0.080576 -0.070919
9.80608 4.35264 12.43404 -0.162630 0.219658 0.269088
7.22775 6.96380 0.32270 -0.049324 0.028381 0.100468
9.98797 7.30811 5.66275 0.024033 0.037653 -0.112553
6.99011 9.83699 2.02322 -0.001600 0.209489 -0.237736
9.74327 10.12482 3.88663 0.039040 -0.079969 0.093555
7.65006 6.82306 7.89654 0.013594 -0.104372 0.109922
7.63834 11.11820 11.32079 0.065081 -0.021053 -0.006443
10.26894 11.31486 12.86081 0.081836 -0.034561 0.208733
7.18868 12.12934 16.60748 0.029854 -0.047231 0.000598
10.24634 13.17538 6.59008 -0.016129 0.022271 -0.040163
7.11722 15.88829 3.33043 -0.000357 0.025196 0.009953
9.98870 15.90167 4.69202 0.015005 0.032026 0.202414
7.47192 13.56946 8.61504 0.029024 0.113010 0.091426
10.23251 13.71796 14.77949 0.002058 0.027486 -0.083405
7.35919 16.05714 10.61110 -0.002852 0.038101 -0.190996
9.58553 16.42453 13.01250 0.025989 -0.051632 0.192266
12.33896 1.14760 16.71674 -0.028919 0.013048 0.036084
15.97098 1.30967 7.52842 -0.001701 -0.096647 0.032254
14.07544 3.23807 1.48901 -0.106460 0.022274 -0.077166
15.38294 2.97463 4.65178 0.079965 0.015849 0.035493
12.91633 1.78861 8.96069 -0.035028 0.054978 0.091447
15.45475 0.15043 15.57611 0.098091 0.089006 0.107758
13.02643 3.85061 11.43614 0.033335 -0.010088 0.007396
15.90074 4.99319 12.26736 -0.014985 -0.052139 0.089998
13.27091 7.98090 16.96350 -0.173072 -0.053052 0.033390
17.00112 5.49443 5.58203 -0.125617 -0.168630 -0.148668
12.13573 10.50497 1.54135 0.027526 -0.048429 -0.084455
16.79883 10.24705 5.15985 -0.017001 0.062566 0.112997
15.29594 8.13059 14.39459 -0.007402 -0.026314 -0.041499
12.36414 12.07949 11.09674 -0.147630 -0.099670 0.096369
14.93147 11.21437 12.93678 -0.056379 -0.090784 -0.013526
12.63226 13.50598 16.82942 -0.047423 -0.012315 -0.002088
16.03552 13.01121 6.80376 0.067933 -0.128777 -0.133262
11.95348 16.18010 2.02083 -0.001086 -0.001120 -0.104743
14.36247 13.35009 4.30815 -0.083810 -0.060442 0.065605
13.17771 13.18769 8.48567 -0.016852 -0.035122 0.160775
15.66729 13.21793 15.27781 -0.047465 -0.129474 -0.055109
13.64016 15.69335 10.68501 -0.027356 0.026674 -0.046749
16.18778 15.87245 12.73649 -0.038852 0.052756 0.071678
1.37006 0.56815 1.55409 0.018153 0.012680 0.057122
0.90975 3.40307 0.01476 -0.001650 -0.051567 0.005181
4.03596 5.40302 5.37565 0.007808 0.024354 0.073039
3.22774 2.13190 7.87403 -0.039485 0.169680 -0.080520
5.81991 4.99131 10.58376 0.065715 0.366263 0.046627
17.05084 9.07293 1.25479 -0.084471 0.035854 0.023419
2.78622 9.17067 2.49379 -0.117910 -0.282907 0.042578
2.83297 7.52961 7.26875 -0.054214 0.138287 -0.005888
17.14042 8.35155 9.18579 0.143815 0.051742 -0.083172
3.98986 11.49946 13.55675 0.022730 0.030109 0.008689
6.44721 10.07501 12.44498 0.088403 -0.129132 0.008730
16.95384 8.45918 15.27691 0.040009 0.352138 0.026474
1.45541 11.97046 1.55540 -0.057395 0.035025 0.043934
4.82705 14.73209 13.99969 -0.069739 0.032669 0.077032
3.14887 15.25864 11.36989 -0.081927 -0.229243 0.058219
3.05089 12.92377 16.24830 0.018816 -0.298510 0.023917
10.49444 5.73228 4.71779 -0.018635 -0.012704 -0.002907
11.52498 4.93235 11.73050 0.041232 0.166411 0.064394
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12.98306 0.90936 3.38400 0.059348 -0.191952 -0.061325
13.68585 3.93155 6.20048 -0.003606 0.005723 0.073976
13.68642 4.74050 4.63043 0.014930 -0.172125 0.101582
12.90005 3.15079 4.80174 0.014819 -0.005028 0.018413
15.82254 6.65373 7.02472 -0.032580 -0.059433 -0.091724
11.01159 6.29690 8.15383 0.019261 0.005377 -0.018902
0.67783 9.18608 8.95343 -0.075398 -0.053500 0.031724
16.12376 11.80491 11.10600 0.012819 -0.016109 0.040594
10.12367 9.11754 13.40664 0.003566 0.391114 0.211198
9.13600 6.40428 16.41218 -0.026643 0.078681 0.123403
15.03671 6.88602 0.63715 -0.075495 0.062954 0.050130
10.67170 7.67843 15.43786 0.086181 -0.047346 -0.013025
12.04790 7.05234 14.47395 0.060284 0.022200 -0.056903
10.89140 5.91371 15.20354 0.083828 0.147063 -0.005066
-----------------------------------------------------------------------------------
total drift: 0.024290 -0.035779 0.069622
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.7103023401 eV
energy without entropy= -2279.7339166312 energy(sigma->0) = -2279.71817377
d Force =-0.2516878E-01[-0.167E+00, 0.116E+00] d Energy =-0.2644087E-01 0.127E-02
d Force = 0.5369961E+02[ 0.532E+02, 0.542E+02] d Ewald = 0.5369795E+02 0.166E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 0.026441 1 .order 0.025169 -0.116383 0.166720
(g-gl).g = 0.116E+00 g.g = 0.116E+00 gl.gl = 0.000E+00
g(Force) = 0.116E+00 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.40460 (harmonic = 0.41110) maximal distance =0.00336475
next E = -2279.760203 (d E = -0.02346)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 3 -------------------------------------------
--------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.4579459E-01 (-0.3263068E+00)
number of electron 1204.0000478 magnetization
augmentation part 54.0853480 magnetization
free energy = -0.227975610156E+04 energy without entropy= -0.227977988939E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.7109479E-02 (-0.1222129E-01)
number of electron 1204.0000478 magnetization
augmentation part 54.0795166 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9169
0.9169
free energy = -0.227976321104E+04 energy without entropy= -0.227978692532E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.2265388E-02 (-0.5634487E-03)
number of electron 1204.0000478 magnetization
augmentation part 54.0801427 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3834
1.0212 1.7457
free energy = -0.227976094565E+04 energy without entropy= -0.227978465778E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.6077454E-03 (-0.5146533E-03)
number of electron 1204.0000478 magnetization
augmentation part 54.0803899 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2209
1.9197 0.8715 0.8715
free energy = -0.227976033790E+04 energy without entropy= -0.227978405738E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.9914811E-04 (-0.8483788E-04)
number of electron 1204.0000478 magnetization
augmentation part 54.0800610 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3029
2.3383 1.0482 1.0482 0.7770
free energy = -0.227976023875E+04 energy without entropy= -0.227978395294E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.9851428E-05 (-0.5037749E-04)
number of electron 1204.0000478 magnetization
augmentation part 54.0795431 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2383
2.3515 1.0366 1.0366 0.8835 0.8835
free energy = -0.227976022890E+04 energy without entropy= -0.227978393900E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.9217081E-05 (-0.7434471E-05)
number of electron 1204.0000478 magnetization
augmentation part 54.0795431 magnetization
free energy = -0.227976021969E+04 energy without entropy= -0.227978392970E+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 -89.4619 2 -89.9247 3 -90.2667 4 -88.6248 5 -89.5870
6 -88.8354 7 -89.9798 8 -89.2189 9 -89.2057 10 -88.7991
11 -89.0186 12 -88.8331 13 -89.3764 14 -88.6931 15 -88.5351
16 -89.8378 17 -89.8665 18 -90.1099 19 -90.9750 20 -89.5641
21 -88.6083 22 -89.4440 23 -88.9638 24 -88.1545 25 -90.0816
26 -89.0133 27 -89.2454 28 -90.0105 29 -89.0619 30 -89.1147
31 -87.6409 32 -89.1091 33 -89.2878 34 -89.1300 35 -89.9774
36 -88.8097 37 -88.5043 38 -89.2224 39 -87.9204 40 -90.6142
41 -91.3444 42 -90.9157 43 -90.0725 44 -88.9308 45 -89.8181
46 -89.1415 47 -90.0773 48 -88.5130 49 -90.4564 50 -89.1010
51 -88.8464 52 -89.2849 53 -88.5136 54 -89.3340 55 -89.4188
56 -89.2297 57 -89.1915 58 -88.9272 59 -88.9945 60 -89.3614
61 -89.4217 62 -89.4349 63 -89.6715 64 -89.7450 65 -88.0372
66 -90.3876 67 -90.1818 68 -89.2595 69 -89.7955 70 -54.0103
71 -54.2220 72 -52.7980 73 -53.3855 74 -52.8219 75 -53.2872
76 -53.0568 77 -53.0440 78 -54.7236 79 -52.6884 80 -52.9313
81 -53.3314 82 -53.1999 83 -52.8600 84 -52.8110 85 -53.0607
86 -53.1557 87 -52.2132 88 -52.4428 89 -53.6238 90 -53.0637
91 -52.7786 92 -53.3392 93 -51.8372 94 -53.3425 95 -54.1750
96 -52.8299 97 -53.3873 98 -53.0602 99 -53.3255 100 -53.2385
101 -54.3650 102 -53.0929 103 -53.0421 104 -53.1051 105 -53.3286
106 -53.3106 107 -52.5377 108 -52.8408 109 -52.6963 110 -52.4914
111 -53.0957 112 -52.3804 113 -51.5473 114 -54.4906 115 -52.7939
116 -53.6967 117 -53.1490 118 -52.6181 119 -53.3181 120 -52.8352
121 -52.7507 122 -53.1302 123 -52.6163 124 -53.0719 125 -52.5974
126 -53.5739 127 -53.3533 128 -54.0254 129 -75.2705 130 -75.0188
131 -75.2764 132 -75.3964 133 -75.0336 134 -75.3504 135 -74.9003
136 -75.2147 137 -75.6751 138 -76.5003 139 -75.1636 140 -74.9220
141 -75.5463 142 -75.5424 143 -74.6071 144 -75.6612 145 -75.9478
146 -75.6422 147 -75.9482 148 -77.2585 149 -76.0756 150 -75.5162
151 -75.4971 152 -75.3084 153 -75.0927 154 -75.1848 155 -75.5296
156 -75.5184 157 -75.2616 158 -75.6055 159 -75.5473 160 -75.3990
161 -74.3661 162 -75.1262 163 -71.4870 164 -74.4007 165 -74.9627
166 -74.9748 167 -75.3120 168 -74.8345 169 -75.3795 170 -75.0028
171 -75.2293 172 -74.8654 173 -75.2106 174 -74.8846 175 -75.1101
176 -75.0931 177 -74.6500 178 -73.5014 179 -76.0473 180 -75.9845
181 -76.0894 182 -77.2319 183 -75.6152 184 -75.5062 185 -75.1514
186 -75.3681 187 -75.0546 188 -75.3592 189 -74.1426 190 -75.8121
191 -76.4767 192 -75.6854 193 -74.8676 194 -75.4834 195 -75.0044
196 -75.3778 197 -75.4482 198 -75.3884 199 -75.4677 200 -75.3387
201 -75.2484 202 -75.0980 203 -75.4571 204 -75.3889 205 -75.4087
206 -75.3381 207 -75.1424 208 -75.6083 209 -75.5669 210 -75.3561
211 -75.4076 212 -75.4951 213 -75.3543 214 -75.3084 215 -75.5041
216 -75.1308 217 -36.7603 218 -35.7954 219 -35.1251 220 -36.9635
221 -35.7325 222 -37.0616 223 -35.1309 224 -35.0302 225 -35.4187
226 -34.8851 227 -33.9685 228 -35.2586 229 -37.6198 230 -35.2055
231 -35.4000 232 -35.3888 233 -36.6304 234 -36.6259 235 -35.5888
236 -35.9909 237 -35.3900 238 -37.6455 239 -37.9778 240 -36.9026
241 -37.1468 242 -36.6886 243 -37.0663 244 -36.9991 245 -37.0132
246 -36.5636 247 -36.7746 248 -37.2038 249 -37.0729 250 -36.5463
251 -36.8727 252 -36.8861 253 -37.0675 254 -36.1706 255 -36.1134
256 -36.8521 257 -36.9787 258 -36.4364 259 -37.1105 260 -36.0398
261 -37.3213 262 -38.0563 263 -36.8316 264 -37.2203 265 -36.9582
266 -37.0908 267 -37.1407 268 -36.9915 269 -36.8140 270 -37.1900
271 -37.2789 272 -36.9332 273 -37.7221 274 -37.9308 275 -36.9521
276 -37.1588 277 -36.8067 278 -37.2105 279 -36.9415 280 -37.0363
281 -36.4836 282 -36.5800 283 -37.2108 284 -37.0695 285 -36.7173
286 -36.7967 287 -36.8055 288 -37.0913 289 -36.1439 290 -36.6003
291 -36.8647 292 -36.9848 293 -36.3406 294 -37.0397 295 -36.0761
296 -37.3784 297 -38.2191 298 -36.8842 299 -37.0836 300 -36.8971
301 -37.1030 302 -37.2488 303 -36.9915 304 -36.9786 305 -37.1568
306 -37.3919 307 -37.1516 308 -36.5570 309 -36.5218 310 -36.6382
311 -36.7446 312 -36.7001 313 -36.7712 314 -36.5792 315 -36.6028
316 -36.6354 317 -36.2962 318 -36.1599 319 -36.4855 320 -37.0385
321 -36.9350 322 -37.1193 323 -36.3253 324 -36.4351 325 -36.3964
326 -35.5181 327 -35.5062 328 -35.4954 329 -37.6576 330 -38.0375
331 -38.0077 332 -36.8308 333 -36.6930 334 -36.8140 335 -37.5465
336 -37.4087 337 -37.1580 338 -37.1267 339 -37.1151 340 -37.2827
341 -36.4763 342 -36.5641 343 -36.4354 344 -37.1360 345 -37.1954
346 -37.2314 347 -36.6316 348 -36.6408 349 -36.6105 350 -36.6588
351 -36.5693 352 -36.5266 353 -36.9821 354 -36.9283 355 -36.9041
356 -36.5093 357 -36.6060 358 -36.4701 359 -36.8206 360 -36.8419
361 -36.9772 362 -36.4176 363 -36.4982 364 -36.4925 365 -37.3802
366 -37.5941 367 -37.5038 368 -37.1177 369 -37.1726 370 -37.2981
371 -39.1795 372 -36.6868 373 -36.9870 374 -39.7287 375 -39.4940
376 -38.9137 377 -39.7159 378 -36.2941 379 -36.4701 380 -36.1568
E-fermi : 0.8382 XC(G=0): -7.2171 alpha+bet : -6.6907
Fermi energy: 0.8382215371
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6301 2.00000
2 -21.1968 2.00000
3 -20.6562 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1014.70409 1014.70409 1014.70409
Ewald -5274.03092 -8340.52773 -4970.02842 650.44239 -1716.28330 956.45867
Hartree 12941.23047 10487.12292 12479.09930 417.00514 -1719.09589 463.21861
E(xc) -4969.12335 -4971.06152 -4967.90436 1.46576 0.60249 1.37827
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n-local -576.29462 -581.72289 -538.99335 -12.46266 -3.86561 6.85337
augment 254.49601 257.10207 245.56372 0.64938 -2.25095 -5.08675
Kinetic 19041.20769 19148.83400 18901.85582 -20.01796 -37.27259 -105.00912
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -192.2780555 -141.8399494 -221.4945371 3.5048997 9.7857461 -26.7718339
in kB -61.3797125 -45.2786736 -70.7063059 1.1188470 3.1238421 -8.5462039
external PRESSURE = -59.1215640 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5018.98
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0.189E+02 0.427E+02 0.100E+02 -.217E+02 -.477E+02 -.111E+02 0.284E+01 0.496E+01 0.104E+01 0.342E-03 0.107E-02 -.250E-03
-----------------------------------------------------------------------------------------------
-.194E+02 0.115E+02 0.260E+02 -.355E-12 -.853E-13 0.453E-12 0.194E+02 -.115E+02 -.260E+02 -.848E-02 -.375E-01 -.142E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68247 1.47328 17.06882 0.016394 -0.030317 0.000633
4.51198 1.46605 6.59287 -0.010063 0.009539 0.024712
16.87566 4.69990 0.68621 -0.010959 -0.000518 0.007390
5.33691 4.10286 5.05263 -0.017011 -0.009088 0.003730
1.70129 1.80471 9.00401 0.024736 -0.009329 -0.037611
4.82079 1.78712 13.45903 -0.003070 -0.005290 0.012174
1.63894 4.64753 10.61487 -0.013430 -0.012751 0.008303
4.62656 4.59538 11.99011 0.002106 -0.033638 -0.016285
0.30483 7.84942 17.00192 0.018100 0.012331 -0.011881
4.34555 7.09717 6.15158 0.003859 -0.008733 0.012173
1.16472 10.18004 2.23047 -0.004068 -0.002690 0.004655
4.20874 9.44196 3.75632 -0.017260 0.029134 0.009660
1.47930 6.41409 7.93830 0.006593 -0.021053 -0.031649
4.95379 6.80033 14.42988 0.011038 0.009099 0.012306
5.07884 9.92758 13.85946 0.016923 0.027148 -0.006352
1.38398 13.18432 0.05093 0.008170 -0.004877 -0.013187
4.49259 13.70782 7.05532 0.009380 -0.016697 0.017344
1.68698 15.80426 2.19654 0.001454 -0.004945 0.013679
4.13421 15.90128 4.64855 0.004508 -0.002341 0.006689
1.47669 14.51981 7.97866 -0.000102 -0.020149 -0.006603
4.43316 12.95693 14.78922 -0.001635 0.011179 0.007421
1.61059 16.10148 10.72661 0.008293 0.015830 -0.008229
4.64791 15.77987 12.37453 0.004243 -0.000036 0.011025
6.90417 2.09408 15.69842 0.003807 -0.016383 0.000700
9.98355 1.58802 6.54188 0.007894 0.013156 0.027362
7.06168 5.20598 2.94162 0.000881 -0.030687 0.016036
9.74828 4.03789 4.27566 0.018936 -0.017443 -0.009808
7.27091 1.44546 8.42979 -0.008063 0.019543 -0.000726
9.87749 2.03200 14.62518 0.007456 -0.008480 0.013114
7.52191 4.31654 9.99691 -0.010851 -0.005799 0.026665
9.80503 4.35343 12.43696 -0.046751 0.075985 0.051691
7.22732 6.96523 0.32571 -0.010020 -0.018998 -0.021609
9.98823 7.30895 5.66033 0.004492 -0.003224 0.004579
6.99008 9.83777 2.01947 -0.000646 0.070827 -0.020346
9.74361 10.12144 3.88781 0.010198 0.035175 0.013397
7.65081 6.82214 7.89888 -0.009705 -0.025408 -0.002485
7.63918 11.11760 11.32070 0.010296 0.003991 -0.000462
10.26971 11.31405 12.86430 0.017818 0.000047 0.014163
7.18907 12.12783 16.60784 0.004797 0.011954 -0.008205
10.24634 13.17713 6.58872 -0.006931 -0.026886 0.012488
7.11717 15.88827 3.33072 0.000184 0.010867 -0.001938
9.98958 15.90209 4.69586 -0.011529 0.006493 0.003857
7.47213 13.57143 8.61733 0.006525 0.007042 -0.008584
10.23225 13.71813 14.77683 0.006045 0.008006 0.019259
7.35942 16.05768 10.60750 -0.005950 0.007096 -0.003118
9.58587 16.42359 13.01653 0.002318 -0.000966 -0.005080
12.33891 1.14771 16.71801 -0.011907 0.004957 -0.012137
15.97032 1.30743 7.52943 0.014087 0.007000 -0.007812
14.07337 3.23837 1.48788 -0.000651 0.004169 -0.007967
15.38494 2.97507 4.65299 -0.008558 -0.002117 -0.010501
12.91586 1.78962 8.96311 -0.004712 0.002994 -0.012472
15.45626 0.15054 15.57786 0.008824 0.036203 0.008204
13.02645 3.84981 11.43612 0.011884 0.013711 0.003638
15.90054 4.99222 12.26851 -0.002587 -0.001177 0.013545
13.26851 7.98124 16.96471 -0.022264 -0.030654 -0.012552
16.99953 5.49234 5.58030 -0.017833 -0.027189 -0.025592
12.13633 10.50342 1.53901 0.000118 0.010153 0.012322
16.79797 10.24902 5.16193 0.010502 -0.015078 0.002971
15.29553 8.13003 14.39390 0.003943 0.000386 -0.001410
12.36213 12.07915 11.09755 -0.020356 -0.035583 0.023607
14.93099 11.21263 12.93716 -0.014644 -0.003122 -0.012901
12.63169 13.50514 16.82989 -0.009218 0.011531 -0.010826
16.03679 13.00900 6.80108 0.002898 -0.008289 0.000384
11.95371 16.17995 2.01920 -0.004967 0.003314 -0.009522
14.36125 13.34933 4.30902 -0.008461 -0.009436 0.008995
13.17802 13.18812 8.48874 -0.012632 -0.023936 0.003171
15.66670 13.21563 15.27609 -0.008307 -0.007654 0.012611
13.63956 15.69306 10.68355 0.000392 0.017437 0.010794
16.18756 15.87237 12.73797 -0.010547 0.024143 -0.002309
1.37027 0.56794 1.55461 0.002740 0.008959 0.012562
0.90895 3.40209 0.01487 0.015791 -0.000943 -0.000058
4.03689 5.40360 5.37673 -0.016194 -0.001295 0.007153
3.22728 2.13441 7.87330 -0.007482 0.017501 -0.018274
5.82069 4.99461 10.58401 0.010725 0.084266 0.014475
17.05000 9.07300 1.25470 -0.016440 0.013439 0.011285
2.78484 9.16790 2.49419 -0.019764 -0.060062 0.009058
2.83157 7.53063 7.26879 0.006655 0.035206 -0.003191
17.14186 8.35111 9.18455 0.028637 0.029975 -0.008810
3.99080 11.49954 13.55754 -0.010496 0.010425 -0.012828
6.44795 10.07254 12.44493 0.020850 -0.002042 0.004870
16.95444 8.46252 15.27694 0.004380 0.077226 0.010442
1.45463 11.97069 1.55617 -0.007304 0.009860 0.001554
4.82639 14.73259 14.00059 -0.015061 0.002332 0.013019
3.14793 15.25681 11.37027 -0.014680 -0.056364 0.016687
3.05134 12.92012 16.24925 -0.001855 -0.049461 -0.009596
10.49378 5.73213 4.71793 0.005738 -0.001978 -0.003954
11.52593 4.93335 11.73125 -0.002408 0.046763 0.011155
8.56572 2.90675 15.60199 -0.000565 0.059329 -0.017323
10.16096 11.40229 5.56840 -0.006668 0.006668 0.016409
5.82405 7.23929 7.40016 0.003564 0.055521 -0.001685
6.50947 6.72022 15.63749 0.018624 -0.052083 0.003389
6.90108 12.20101 9.86712 -0.028508 -0.023605 -0.016143
8.82487 12.81949 15.55227 0.014068 -0.018799 0.028841
15.85419 1.43207 5.61745 -0.020083 -0.042174 -0.008759
15.29867 2.53531 2.73689 -0.005149 -0.089568 0.003904
14.67709 2.30840 8.42793 -0.018512 0.078434 -0.031860
11.66042 2.00475 7.42424 -0.004287 0.056278 0.019864
12.71300 0.12813 9.91456 -0.016903 -0.004869 0.000923
15.40681 6.30323 13.67825 0.002943 -0.007510 0.005555
13.58369 0.36997 15.54962 -0.018585 -0.052478 -0.024581
11.77076 6.95557 7.69491 0.005154 0.008806 0.015051
14.68847 9.35045 13.05976 -0.000867 -0.012440 -0.009315
11.79577 11.87607 0.26254 -0.017697 0.002701 -0.010749
15.59992 14.19802 5.45362 -0.027649 0.072745 0.019574
12.65086 14.57489 1.28268 -0.005361 -0.031971 0.017477
16.40771 14.31334 13.83327 0.011970 -0.025141 -0.011795
6.81040 4.14491 6.15210 0.076221 -0.005647 -0.018176
3.48130 2.10443 14.68852 0.002327 0.051272 0.084229
3.44233 6.36511 15.42154 0.009015 -0.051588 0.053709
4.72491 9.75232 15.72293 0.044798 0.004228 0.054139
1.39033 15.73649 6.58161 0.035028 0.038370 -0.007342
7.10068 6.79363 3.86033 -0.002520 0.032897 -0.018988
7.65997 10.42734 15.86893 -0.028531 -0.053649 0.010914
7.42237 15.77301 1.54976 -0.024283 -0.010494 -0.006906
15.57373 16.63843 8.07644 0.030250 -0.043556 -0.018472
13.07940 4.72711 1.85846 0.010461 0.038885 0.019747
15.91547 15.92265 16.83182 -0.038781 -0.047450 0.010975
13.35587 2.59184 12.77116 -0.004686 -0.032245 0.016655
0.56257 6.55718 4.23835 0.041469 0.063476 0.012351
15.19975 9.34706 4.88106 0.002746 -0.075374 -0.045270
11.05631 13.40399 10.78155 0.006532 0.053447 -0.050040
15.24057 12.95438 2.70562 0.041030 0.019716 -0.025530
12.85548 15.19089 12.30239 0.041609 0.004658 0.040755
4.42562 11.89214 6.75286 0.004600 -0.015333 0.021095
8.14884 8.16830 9.06520 -0.008541 0.070325 -0.042703
13.25930 16.93965 3.11250 -0.028206 0.064910 0.044918
13.76190 3.75596 5.12244 -0.033929 0.048451 -0.040473
11.41769 6.86985 15.35919 -0.083977 -0.044234 -0.009155
4.67332 2.61050 5.41404 -0.006183 -0.015086 -0.008250
5.78684 4.25260 3.44752 -0.005298 -0.032720 -0.025059
0.36495 1.69141 8.04948 -0.019361 0.015439 -0.042179
1.82742 0.51944 10.02915 0.008159 -0.027054 0.022798
4.78358 2.99846 12.35623 -0.004061 0.028716 -0.048504
1.53301 3.12859 9.99243 -0.011814 0.035511 0.027747
4.98820 5.58785 13.25914 0.016404 0.000844 0.016258
2.99341 4.78634 11.55277 -0.002010 0.033843 0.011025
16.33274 1.39356 16.31859 -0.008046 0.048923 -0.009159
16.82495 6.23791 0.09728 -0.033251 -0.028455 -0.000409
4.33079 8.23160 4.90489 0.004429 0.010563 -0.006646
5.63943 9.64632 2.97602 0.008126 0.007615 0.000690
0.96475 5.32986 6.79610 0.033364 -0.048234 0.015771
1.87661 5.66505 9.33585 0.023641 0.021531 0.018944
4.78981 8.24637 13.59089 -0.008334 -0.011214 -0.037504
0.09699 7.31623 8.20216 -0.025725 -0.004639 -0.009384
4.29556 14.58200 5.61984 -0.003850 -0.009119 -0.037638
1.66120 14.68009 0.95340 0.007129 0.020266 -0.007870
4.09291 0.13595 5.64848 -0.027690 -0.039056 -0.014093
5.63101 15.97896 3.84790 0.003509 -0.003967 -0.007564
3.01835 15.82957 3.38636 -0.009151 -0.007955 -0.023934
3.10031 14.02597 7.95684 0.006092 0.005844 0.031753
0.24714 13.40566 7.69586 -0.005155 -0.024331 0.028961
1.13270 15.10952 9.47355 -0.013977 -0.026957 0.028359
4.58619 0.32054 12.77047 -0.015901 -0.039176 -0.018370
5.93956 15.64221 11.31424 -0.013780 -0.031732 0.005167
17.02860 13.09484 16.34671 -0.001906 -0.012627 0.000900
9.67385 2.87284 5.50055 -0.012979 0.006864 0.028221
8.40093 4.27214 3.33951 -0.011070 -0.034022 -0.016768
8.64890 1.34056 7.49289 0.014158 -0.017104 -0.009859
5.94415 1.23022 7.42612 0.001560 -0.024316 -0.007053
7.25343 0.30169 9.60917 -0.010694 -0.007556 0.025624
10.18824 2.85451 13.23583 0.029892 -0.027467 -0.010141
7.22501 2.88915 9.18074 -0.017115 -0.025551 -0.020906
9.18138 5.36696 13.46639 0.020230 -0.011829 -0.045727
8.75079 4.09178 11.06182 0.026868 -0.007957 0.018512
6.28437 1.78510 14.19820 0.037101 0.002300 0.016156
6.88047 5.65368 1.34808 -0.013765 -0.047855 -0.026192
9.85242 8.64849 4.67976 -0.011747 0.019222 -0.020618
7.04091 8.38421 1.17170 -0.011243 -0.018450 0.002500
10.92381 10.28941 2.69586 -0.017348 0.006597 0.011636
8.29182 10.05266 3.09549 -0.001405 0.016628 0.003550
8.66979 6.94484 6.58431 -0.018844 -0.001503 0.005386
7.88096 5.41357 8.76659 0.018280 -0.003482 -0.013515
10.14030 9.99841 13.83306 -0.007058 -0.160242 -0.021294
10.87304 12.56167 13.73058 0.036605 0.010649 -0.008473
11.34296 10.89795 11.66285 0.026077 -0.060694 -0.025771
8.82033 11.81359 12.26130 -0.034498 0.045823 -0.022067
8.85688 6.89431 0.05766 0.026051 -0.033486 -0.046843
6.88105 11.14474 1.08418 -0.001954 0.012313 0.013925
10.28368 14.53976 5.57170 0.014157 -0.009111 -0.007825
10.20305 0.20550 5.57572 0.013819 -0.011864 -0.019215
10.69880 15.94880 3.18707 -0.000317 -0.002021 -0.031748
8.31751 15.85022 4.36471 -0.007651 -0.006311 -0.000651
8.84029 13.30501 7.58775 0.004478 -0.009371 -0.007485
6.02921 13.95419 7.74449 0.015824 0.027026 0.003755
9.79782 15.01895 13.84210 -0.011070 0.010495 -0.029328
7.83704 14.85059 9.58607 0.034831 -0.018057 -0.005189
9.35646 0.52439 14.15221 -0.028269 -0.011033 0.016294
8.42216 16.28784 11.84508 -0.014037 0.003987 -0.000660
5.80810 12.58954 15.63473 -0.003914 0.015146 0.005458
11.65057 0.18888 0.75925 -0.033627 0.005197 0.001158
13.23797 2.27495 0.48983 0.025803 0.008483 0.001204
16.61846 4.05914 4.87135 0.027982 -0.006463 -0.020366
12.64281 3.02904 10.03883 -0.005503 0.011806 -0.037742
0.21238 5.08730 11.39269 -0.001869 0.025031 0.003373
14.53018 4.70997 11.34507 0.016158 0.027365 -0.022508
11.18401 1.79618 15.73057 0.010194 0.014102 -0.004828
14.28712 7.41429 0.97862 0.048055 -0.029434 0.006114
12.46636 9.20959 0.54482 -0.015350 -0.000243 0.004129
16.44639 11.61564 6.02725 0.007434 0.000796 0.015482
0.42570 10.50008 3.71632 0.017810 0.006587 -0.023445
15.61453 6.10399 6.23272 -0.010034 0.036941 0.041272
11.23264 7.75846 6.64781 0.012646 0.042096 0.021281
15.29230 11.82411 14.44060 0.003395 -0.002482 0.046357
16.28477 11.49519 12.01289 0.016656 0.024877 -0.024614
13.67147 11.98541 12.14506 0.005601 0.030459 -0.002222
14.13618 8.31557 15.60281 0.012176 0.013907 -0.013678
12.21315 6.79594 16.55145 0.028242 -0.030335 0.028888
14.59380 12.87534 7.66202 -0.022779 -0.009870 0.009564
11.74864 13.27143 7.50079 0.004875 -0.000406 0.005213
12.97607 11.92587 9.55058 0.021050 -0.050639 -0.034714
13.53316 14.53397 9.42849 0.013617 -0.003397 -0.015542
15.89176 17.00203 13.95997 -0.004968 0.044015 -0.024898
0.49156 16.15994 11.96051 -0.015666 -0.001228 0.021205
15.16731 15.92719 11.40248 0.017207 0.005796 0.004157
14.21671 13.44911 16.15460 0.006222 0.001814 0.000659
11.57118 14.11686 15.70847 0.025716 0.042858 0.016924
16.92912 4.78196 2.16380 0.000144 -0.000891 0.022810
1.64113 0.96641 16.06706 0.010710 -0.017199 -0.006269
3.93539 10.69150 4.49071 -0.000100 0.052915 0.009815
0.21559 7.96804 10.19259 0.003731 -0.025303 0.010463
1.76059 7.59986 17.04668 0.012518 0.000825 -0.008382
16.11101 8.72882 9.16808 -0.025888 0.023621 0.006218
6.99614 0.80305 16.45202 -0.003851 -0.055750 0.012196
5.93584 2.95261 16.45426 -0.004517 0.028817 0.004173
10.72544 3.40737 3.33867 0.009840 -0.020937 -0.013714
8.36750 10.06060 10.58537 0.006472 -0.029275 -0.006376
7.05510 13.29768 0.41587 -0.000852 0.069417 0.018332
10.80068 16.78588 12.27423 0.016212 0.014129 -0.028511
15.38584 4.10968 0.46701 -0.012331 -0.009451 0.001720
16.12728 3.78392 13.11076 0.006338 -0.041275 0.007436
0.60800 9.49717 6.01830 0.019838 -0.029815 0.002250
13.35316 10.70965 2.36534 0.003839 0.007844 0.018737
12.16271 7.62228 8.47719 -0.001203 0.021120 -0.002444
12.60476 6.33899 7.31871 0.004136 -0.027162 -0.005187
13.17253 14.22786 4.11963 -0.013785 0.023427 -0.001514
0.55544 15.45935 3.09860 0.000511 -0.015746 0.016548
13.81481 12.10291 4.91253 -0.014047 -0.046825 0.012278
0.91700 1.01416 2.46164 -0.001825 0.023433 -0.003573
1.87562 3.62669 0.50389 0.012252 0.013477 0.007532
3.26902 4.94147 6.01799 -0.002874 -0.031903 0.000108
2.81129 2.99280 7.30590 0.009044 -0.000103 0.003753
6.00852 6.07862 10.70453 -0.005723 0.006833 -0.003873
16.24257 9.73734 0.89900 0.006758 0.026117 0.007086
2.42382 8.12974 2.62031 0.016722 -0.006268 0.002796
2.24738 8.25984 6.67451 0.009477 0.013062 0.000102
2.91728 11.29785 13.72255 -0.014030 -0.016883 -0.001641
5.81788 9.56318 11.67946 -0.003095 -0.004862 0.007338
0.61096 8.14139 14.59297 0.005483 -0.018938 -0.010148
0.86113 12.52965 2.30281 0.002051 0.019146 -0.019817
5.90162 14.80620 14.25655 0.004090 0.011945 -0.000412
2.72053 14.38743 11.90571 0.007980 -0.018623 -0.006764
3.11248 11.82150 16.40370 -0.005718 -0.002238 -0.016325
10.76265 6.07291 3.69737 0.001280 0.026178 -0.002014
11.32183 5.46703 10.78592 -0.000884 0.023825 -0.014915
8.46610 3.89092 15.09576 0.006970 0.022177 0.001359
11.21096 11.06380 5.67867 -0.002174 -0.012572 -0.006614
5.87600 8.34430 7.51302 -0.003614 0.001966 -0.007687
6.83050 5.66654 15.49258 -0.011101 -0.013110 0.003095
6.43737 11.40068 9.25568 -0.002660 -0.033853 0.008711
9.40585 11.88399 15.66512 -0.024724 0.009362 0.005724
16.82359 1.08659 5.21455 0.018734 -0.018022 -0.002643
15.22236 1.44069 2.66934 0.004095 0.010308 0.009259
14.58592 3.33390 8.03316 -0.006278 0.023264 0.011523
12.35136 1.80940 6.57977 0.001187 -0.020010 -0.014653
11.97132 16.64223 9.30256 0.001608 -0.025384 0.006712
15.92330 5.80329 14.52433 0.001518 -0.023099 -0.009459
13.36969 0.90082 14.60686 -0.001351 0.025788 -0.008576
13.59762 9.16607 13.06213 -0.022739 -0.012228 0.002144
11.59267 11.30294 16.48902 -0.005621 -0.031465 0.002423
15.16020 15.11040 5.87534 0.001850 0.035148 -0.012812
12.41180 13.82036 2.05307 0.008835 -0.027776 -0.013014
16.70374 13.49369 13.15133 -0.003839 -0.029440 0.017765
2.37770 1.03763 1.51392 0.001256 0.019351 -0.004625
1.05984 3.63111 16.09287 -0.006011 0.015225 -0.004239
3.53147 5.59724 4.41617 -0.012392 0.009287 -0.019435
3.93627 2.60374 8.58547 -0.006883 0.008533 0.010450
5.23431 4.91908 9.64806 0.000682 -0.010566 -0.017161
16.57245 8.49181 2.06394 -0.002613 -0.027073 -0.003494
3.27694 9.16762 1.50206 0.006851 0.003757 -0.018555
3.21475 8.11537 8.12439 0.002908 0.021757 0.009136
4.08721 11.85742 12.51965 0.000080 0.020777 -0.013807
7.17560 9.27656 12.70550 -0.010232 0.001301 -0.001955
17.04849 9.56320 15.35450 -0.002812 0.006472 -0.003148
2.49981 12.16377 1.87512 0.008380 0.012390 -0.000706
4.34062 15.40191 14.74110 -0.002387 0.023169 -0.020852
3.59085 14.82162 10.45595 -0.002290 -0.008950 -0.009969
3.69826 13.30110 17.06743 0.002311 0.015893 0.008748
11.47088 5.48677 5.17712 0.007695 -0.015293 0.001167
11.79719 5.71979 12.45851 -0.010453 0.017962 -0.001958
8.90410 3.08772 16.63483 0.008948 0.007967 0.027722
9.62245 10.80072 6.32647 0.007599 -0.019633 -0.020228
5.29546 6.93889 8.32899 -0.003762 -0.017338 0.011856
7.29793 7.26970 15.08619 -0.000176 0.020906 -0.000345
6.03370 12.75531 10.27992 -0.002895 0.025766 -0.005701
8.29194 12.63754 14.59209 0.000629 0.004744 -0.003657
15.12558 0.64828 5.33653 0.006086 -0.033023 0.012422
16.31545 2.76389 2.37463 0.023628 0.009934 0.000002
15.12763 2.45548 9.42980 0.000452 0.001772 0.012501
11.59731 3.11311 7.43507 0.004251 -0.007945 0.004337
12.11311 0.48160 10.77662 -0.010568 0.023300 0.005193
14.35874 5.94537 13.77163 -0.001039 -0.015410 -0.007596
13.21858 16.40514 15.35725 0.011253 -0.013225 -0.003975
15.04006 8.97276 12.08285 -0.000203 -0.022926 -0.003647
10.81459 12.31733 0.53216 -0.009753 0.025427 -0.002697
16.47893 14.48388 4.85885 0.025372 0.019024 -0.012389
13.72371 14.77171 1.46217 0.012258 0.010149 0.001628
0.21786 14.62489 14.29025 0.012324 0.019477 0.001051
6.49311 4.17419 7.19905 -0.011282 0.002099 0.031580
7.38376 3.22117 6.01554 -0.015825 -0.010951 0.001901
7.49752 4.97867 5.98484 -0.001339 0.021671 0.006318
3.58224 3.11603 15.10764 -0.007651 0.014423 -0.004378
2.49067 2.01637 14.22287 -0.021058 -0.009017 -0.019749
3.53649 1.39129 15.52048 -0.001862 -0.027725 0.001128
3.34730 7.00964 16.30133 -0.001579 0.028257 -0.000970
2.51643 6.41368 14.83166 -0.019146 0.008507 -0.018907
3.56671 5.33332 15.78746 -0.005181 -0.006532 -0.010602
5.16589 8.86341 16.18683 -0.001911 -0.016166 -0.007764
4.92316 10.60827 16.36824 -0.001181 0.018737 -0.000244
3.63065 9.58823 15.68589 -0.016531 -0.008251 -0.010075
0.39186 16.13358 6.39519 -0.023283 0.022957 -0.005575
2.07343 16.57549 6.74939 -0.002308 0.027945 -0.006581
1.70333 15.21601 5.66457 0.004158 -0.024180 -0.011501
6.23479 7.38528 3.55192 -0.006967 0.031116 0.006269
7.08602 6.70212 4.94691 0.000775 0.001042 0.037507
7.99079 7.37028 3.57954 0.015048 0.033770 0.002514
6.97202 9.63351 16.14710 -0.001008 -0.030413 -0.000640
7.77831 10.45286 14.77960 0.004575 -0.002140 -0.022597
8.63968 10.14076 16.28006 0.019489 -0.020639 0.006844
7.24087 14.71653 1.20769 -0.002069 -0.032694 0.002823
6.73169 16.41743 0.98855 -0.004573 0.026741 0.002742
8.46250 16.03520 1.32135 0.023661 0.018056 -0.002671
16.18912 15.83299 7.68063 0.003060 -0.035534 0.000171
15.68413 16.60836 9.16966 0.001167 -0.002936 0.023584
14.52469 16.41339 7.84050 -0.026181 -0.016366 -0.006217
12.24566 4.38628 2.49394 -0.020110 -0.016869 0.013151
13.63986 5.50833 2.38378 -0.004159 0.032555 0.004624
12.65222 5.15175 0.93801 -0.012521 0.022044 -0.014232
16.97526 15.65079 16.79472 0.030605 -0.017565 -0.001483
15.30534 15.02124 16.85714 0.004925 -0.030735 0.009678
15.75135 16.42723 0.64889 -0.003823 0.020074 0.005289
14.28045 2.03048 12.57644 0.013940 -0.030407 0.000915
13.45442 3.07854 13.75276 0.003079 0.022477 0.012989
12.50274 1.90402 12.82553 -0.005382 -0.029103 0.001875
0.94257 7.50337 4.64679 -0.000986 0.027497 -0.009524
1.39595 6.05023 3.73284 0.009700 -0.029745 -0.003475
16.94770 6.79140 3.48646 -0.019972 0.008934 -0.014170
14.57908 9.85698 4.13084 -0.008074 0.030400 -0.010226
15.36796 8.31871 4.53384 -0.007915 -0.009867 0.007181
14.61976 9.28919 5.81330 -0.011286 0.004297 0.024410
11.35990 14.30643 10.25239 -0.005463 0.038107 0.000830
10.39503 12.84924 10.09511 -0.003087 -0.022946 -0.004713
10.44594 13.68864 11.63925 -0.016739 0.022446 0.025751
15.70180 13.85027 2.26470 -0.008474 0.021356 0.008683
16.04957 12.24771 2.93438 -0.002066 -0.025881 0.001484
14.59924 12.48791 1.95073 -0.014428 -0.023756 -0.010793
13.41884 14.34260 12.71533 -0.009121 -0.019948 -0.003795
13.03203 16.04889 12.96963 -0.002900 0.023258 -0.009919
11.80045 14.95421 12.34910 -0.026255 -0.010566 -0.000969
3.47312 11.59117 6.30270 -0.020643 -0.020438 -0.014824
5.24568 11.53881 6.11713 0.023902 -0.026222 -0.020164
4.50581 11.39874 7.73348 0.002721 -0.037729 0.011065
9.17863 8.02393 9.42119 0.018480 -0.013811 0.007394
8.09682 9.15381 8.58189 0.000740 0.024744 0.013546
7.49761 8.18579 9.94887 -0.016207 -0.001848 0.023115
13.35735 16.36314 4.04121 0.005014 -0.026035 0.002435
14.23718 16.94123 2.61639 0.024033 -0.007981 -0.020206
12.98388 0.90503 3.38321 0.007733 0.009392 -0.009078
13.68579 3.93136 6.20044 -0.000286 0.005981 0.030788
13.68672 4.73663 4.63180 -0.000115 0.008552 0.013755
12.90085 3.15215 4.80210 -0.010821 -0.030194 -0.000014
15.82233 6.65257 7.02326 -0.009043 -0.000343 -0.007396
11.01237 6.29839 8.15320 -0.008355 -0.028646 0.005314
0.67659 9.18344 8.95371 -0.005471 0.032480 0.007260
16.12383 11.80476 11.10640 0.003600 -0.003408 0.008081
10.12392 9.12309 13.40842 -0.003366 0.049576 0.051367
9.13558 6.40514 16.41349 -0.001832 0.014418 0.022870
15.03547 6.88685 0.63762 -0.005560 0.008557 0.010560
10.67299 7.67602 15.43761 0.008625 0.030261 -0.000019
12.04788 7.05216 14.47377 0.024613 0.012719 -0.019160
10.89278 5.91738 15.20385 0.006143 -0.014926 -0.008278
-----------------------------------------------------------------------------------
total drift: 0.024485 -0.031632 0.073720
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.7602196861 eV
energy without entropy= -2279.7839296974 energy(sigma->0) = -2279.76812302
d Force = 0.4965896E-01[ 0.529E-04, 0.993E-01] d Energy = 0.4991735E-01-0.258E-03
d Force =-0.3185963E+02[-0.320E+02,-0.317E+02] d Ewald =-0.3185928E+02-0.350E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 4 -------------------------------------------
--------------------------------------- Iteration 4( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.5610369E-02 (-0.2479344E+00)
number of electron 1204.0000490 magnetization
augmentation part 54.0566616 magnetization
free energy = -0.227976583927E+04 energy without entropy= -0.227978975942E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.4586392E-02 (-0.6481762E-02)
number of electron 1204.0000489 magnetization
augmentation part 54.0623153 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9205
0.9205
free energy = -0.227977042566E+04 energy without entropy= -0.227979429270E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.9654788E-03 (-0.2230929E-03)
number of electron 1204.0000489 magnetization
augmentation part 54.0612093 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3554
1.0515 1.6594
free energy = -0.227976946019E+04 energy without entropy= -0.227979328929E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.2269688E-03 (-0.1930999E-03)
number of electron 1204.0000489 magnetization
augmentation part 54.0597160 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2082
1.7791 0.9228 0.9228
free energy = -0.227976923322E+04 energy without entropy= -0.227979304408E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.1329658E-04 (-0.3508957E-04)
number of electron 1204.0000489 magnetization
augmentation part 54.0602026 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2830
2.2322 1.0581 1.0581 0.7838
free energy = -0.227976921992E+04 energy without entropy= -0.227979302829E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.4425354E-05 (-0.1618256E-04)
number of electron 1204.0000489 magnetization
augmentation part 54.0604932 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2383
2.3233 1.0450 1.0450 0.8891 0.8891
free energy = -0.227976921550E+04 energy without entropy= -0.227979302408E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) : 0.2718560E-05 (-0.1764186E-05)
number of electron 1204.0000489 magnetization
augmentation part 54.0604932 magnetization
free energy = -0.227976921278E+04 energy without entropy= -0.227979302181E+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 -89.4600 2 -89.9398 3 -90.2627 4 -88.6304 5 -89.6118
6 -88.8588 7 -89.9758 8 -89.2193 9 -89.2057 10 -88.7987
11 -89.0137 12 -88.8336 13 -89.3770 14 -88.6913 15 -88.5369
16 -89.8362 17 -89.8742 18 -90.1035 19 -90.9722 20 -89.5698
21 -88.6112 22 -89.4429 23 -88.9611 24 -88.1621 25 -90.0839
26 -89.0123 27 -89.2477 28 -90.0208 29 -89.0592 30 -89.1291
31 -87.6374 32 -89.1098 33 -89.2915 34 -89.1315 35 -89.9750
36 -88.8117 37 -88.5055 38 -89.2576 39 -87.9350 40 -90.6123
41 -91.3395 42 -90.9131 43 -90.0729 44 -88.9505 45 -89.8204
46 -89.1426 47 -90.0819 48 -88.5147 49 -90.4545 50 -89.1061
51 -88.8461 52 -89.2874 53 -88.5186 54 -89.3328 55 -89.4264
56 -89.2419 57 -89.1947 58 -88.9348 59 -88.9937 60 -89.3700
61 -89.4280 62 -89.4345 63 -89.6722 64 -89.7416 65 -88.0424
66 -90.3813 67 -90.1747 68 -89.2576 69 -89.7884 70 -54.0082
71 -54.2149 72 -52.8037 73 -53.4111 74 -52.8341 75 -53.2848
76 -53.0570 77 -53.0458 78 -54.7235 79 -52.6908 80 -52.9332
81 -53.3330 82 -53.1974 83 -52.8624 84 -52.8089 85 -53.0659
86 -53.1573 87 -52.2134 88 -52.4484 89 -53.6259 90 -53.0692
91 -52.7858 92 -53.3415 93 -51.8583 94 -53.3426 95 -54.1745
96 -52.8331 97 -53.3937 98 -53.0632 99 -53.3252 100 -53.2413
101 -54.3688 102 -53.0943 103 -53.0451 104 -53.1075 105 -53.3280
106 -53.3063 107 -52.5474 108 -52.8588 109 -52.6999 110 -52.5014
111 -53.1034 112 -52.3789 113 -51.5550 114 -54.4907 115 -52.7942
116 -53.6979 117 -53.1535 118 -52.6237 119 -53.3268 120 -52.8416
121 -52.7620 122 -53.1341 123 -52.6199 124 -53.0780 125 -52.5989
126 -53.5756 127 -53.3615 128 -54.0389 129 -75.2685 130 -75.0181
131 -75.2931 132 -75.3987 133 -75.0355 134 -75.3426 135 -74.8846
136 -75.2163 137 -75.6753 138 -76.4837 139 -75.1500 140 -74.9192
141 -75.5479 142 -75.5302 143 -74.5932 144 -75.6487 145 -75.9400
146 -75.6320 147 -75.9410 148 -77.2574 149 -76.0779 150 -75.5230
151 -75.4987 152 -75.2993 153 -75.0897 154 -75.1904 155 -75.5277
156 -75.5136 157 -75.2628 158 -75.6178 159 -75.5672 160 -75.3949
161 -74.3487 162 -75.1285 163 -71.5077 164 -74.4098 165 -74.9781
166 -74.9615 167 -75.2942 168 -74.8134 169 -75.3846 170 -75.0007
171 -75.2336 172 -74.8647 173 -75.2066 174 -74.9000 175 -75.1272
176 -75.1045 177 -74.6472 178 -73.5116 179 -76.0294 180 -75.9728
181 -76.0875 182 -77.2336 183 -75.6210 184 -75.5142 185 -75.1477
186 -75.3577 187 -75.0427 188 -75.3682 189 -74.1523 190 -75.8070
191 -76.4727 192 -75.6896 193 -74.8561 194 -75.4838 195 -75.0048
196 -75.3893 197 -75.4400 198 -75.3770 199 -75.4601 200 -75.3421
201 -75.2468 202 -75.0986 203 -75.4457 204 -75.3870 205 -75.4181
206 -75.3407 207 -75.1462 208 -75.6055 209 -75.5684 210 -75.3441
211 -75.3903 212 -75.4895 213 -75.3502 214 -75.3088 215 -75.5051
216 -75.1452 217 -36.7611 218 -35.7992 219 -35.1196 220 -36.9483
221 -35.7386 222 -37.0429 223 -35.1237 224 -35.0222 225 -35.4261
226 -34.8764 227 -33.9674 228 -35.2616 229 -37.6218 230 -35.1935
231 -35.4023 232 -35.3947 233 -36.6268 234 -36.6135 235 -35.5798
236 -35.9882 237 -35.3814 238 -37.6417 239 -37.9701 240 -36.9050
241 -37.1686 242 -36.7046 243 -37.0596 244 -36.9994 245 -37.0098
246 -36.5616 247 -36.7666 248 -37.1916 249 -37.0679 250 -36.5460
251 -36.8733 252 -36.8850 253 -37.0640 254 -36.1620 255 -36.1177
256 -36.8508 257 -36.9792 258 -36.4407 259 -37.1067 260 -36.0544
261 -37.3126 262 -38.0647 263 -36.8376 264 -37.2143 265 -36.9566
266 -37.0878 267 -37.1318 268 -36.9869 269 -36.8098 270 -37.1930
271 -37.2758 272 -36.9218 273 -37.7173 274 -37.9214 275 -36.9496
276 -37.1771 277 -36.8077 278 -37.2011 279 -36.9307 280 -37.0318
281 -36.4828 282 -36.5770 283 -37.2142 284 -37.0614 285 -36.7185
286 -36.7900 287 -36.7965 288 -37.0900 289 -36.1419 290 -36.5926
291 -36.8665 292 -36.9789 293 -36.3367 294 -37.0328 295 -36.0838
296 -37.3759 297 -38.2050 298 -36.8729 299 -37.0885 300 -36.8950
301 -37.1003 302 -37.2474 303 -36.9901 304 -36.9772 305 -37.1417
306 -37.3839 307 -37.1373 308 -36.5416 309 -36.5277 310 -36.6440
311 -36.7632 312 -36.6910 313 -36.7807 314 -36.5729 315 -36.5826
316 -36.6407 317 -36.2998 318 -36.1649 319 -36.4685 320 -37.0240
321 -36.9394 322 -37.1116 323 -36.3131 324 -36.4138 325 -36.3815
326 -35.5282 327 -35.5006 328 -35.4893 329 -37.6369 330 -38.0289
331 -37.9898 332 -36.8303 333 -36.6784 334 -36.7967 335 -37.5336
336 -37.4045 337 -37.1445 338 -37.1062 339 -37.1185 340 -37.2721
341 -36.4672 342 -36.5568 343 -36.4300 344 -37.1445 345 -37.1883
346 -37.2199 347 -36.6217 348 -36.6522 349 -36.5937 350 -36.6669
351 -36.5646 352 -36.5108 353 -36.9807 354 -36.9195 355 -36.8893
356 -36.5072 357 -36.6046 358 -36.4496 359 -36.8118 360 -36.8317
361 -36.9764 362 -36.3991 363 -36.5033 364 -36.4738 365 -37.3692
366 -37.5700 367 -37.5106 368 -37.1034 369 -37.1808 370 -37.2953
371 -39.1931 372 -36.6746 373 -36.9864 374 -39.7408 375 -39.5716
376 -38.9464 377 -39.7276 378 -36.2990 379 -36.4541 380 -36.1819
E-fermi : 0.8112 XC(G=0): -7.2186 alpha+bet : -6.6907
Fermi energy: 0.8112057127
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6302 2.00000
2 -21.1950 2.00000
3 -20.6387 2.00000
4 -20.5095 2.00000
5 -20.4865 2.00000
6 -20.3924 2.00000
7 -20.3182 2.00000
8 -20.2541 2.00000
9 -20.2311 2.00000
10 -20.2020 2.00000
11 -20.1778 2.00000
12 -20.1431 2.00000
13 -20.1250 2.00000
14 -20.0856 2.00000
15 -20.0814 2.00000
16 -20.0614 2.00000
17 -20.0041 2.00000
18 -19.9066 2.00000
19 -19.8595 2.00000
20 -19.8161 2.00000
21 -19.7870 2.00000
22 -19.7621 2.00000
23 -19.7262 2.00000
24 -19.7089 2.00000
25 -19.6832 2.00000
26 -19.6614 2.00000
27 -19.6417 2.00000
28 -19.6253 2.00000
29 -19.6054 2.00000
30 -19.6021 2.00000
31 -19.5686 2.00000
32 -19.5465 2.00000
33 -19.4989 2.00000
34 -19.4649 2.00000
35 -19.4531 2.00000
36 -19.4328 2.00000
37 -19.4068 2.00000
38 -19.3868 2.00000
39 -19.3375 2.00000
40 -19.3202 2.00000
41 -19.2936 2.00000
42 -19.2862 2.00000
43 -19.2710 2.00000
44 -19.2662 2.00000
45 -19.2169 2.00000
46 -19.2113 2.00000
47 -19.1779 2.00000
48 -19.1700 2.00000
49 -19.1664 2.00000
50 -19.1316 2.00000
51 -19.1234 2.00000
52 -19.1055 2.00000
53 -19.1015 2.00000
54 -19.0732 2.00000
55 -19.0493 2.00000
56 -19.0360 2.00000
57 -19.0144 2.00000
58 -19.0052 2.00000
59 -18.9894 2.00000
60 -18.9657 2.00000
61 -18.9485 2.00000
62 -18.9331 2.00000
63 -18.9260 2.00000
64 -18.9229 2.00000
65 -18.8827 2.00000
66 -18.8494 2.00000
67 -18.8451 2.00000
68 -18.8396 2.00000
69 -18.8303 2.00000
70 -18.7805 2.00000
71 -18.7728 2.00000
72 -18.7633 2.00000
73 -18.7486 2.00000
74 -18.7149 2.00000
75 -18.6871 2.00000
76 -18.6465 2.00000
77 -18.6256 2.00000
78 -18.6078 2.00000
79 -18.5963 2.00000
80 -18.5578 2.00000
81 -18.4732 2.00000
82 -18.3444 2.00000
83 -18.3163 2.00000
84 -18.2744 2.00000
85 -18.0335 2.00000
86 -17.9489 2.00000
87 -17.1744 2.00000
88 -15.1341 2.00000
89 -13.6082 2.00000
90 -13.5131 2.00000
91 -13.2252 2.00000
92 -13.0313 2.00000
93 -12.9314 2.00000
94 -12.8356 2.00000
95 -12.7551 2.00000
96 -12.7214 2.00000
97 -12.7149 2.00000
98 -12.6597 2.00000
99 -12.6064 2.00000
100 -12.5493 2.00000
101 -12.5077 2.00000
102 -12.4669 2.00000
103 -12.4450 2.00000
104 -12.4089 2.00000
105 -12.3883 2.00000
106 -12.3585 2.00000
107 -12.3248 2.00000
108 -12.2967 2.00000
109 -12.2703 2.00000
110 -12.2554 2.00000
111 -12.2096 2.00000
112 -12.2036 2.00000
113 -12.1767 2.00000
114 -12.1248 2.00000
115 -12.1205 2.00000
116 -12.0918 2.00000
117 -12.0829 2.00000
118 -12.0477 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.119 26.679 0.002 0.011 -0.014 0.003 0.022 -0.026
26.679 37.233 0.002 0.016 -0.020 0.005 0.030 -0.037
0.002 0.002 4.273 0.001 0.002 7.968 0.001 0.003
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0.003 0.005 7.968 0.001 0.003 14.869 0.002 0.006
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total augmentation occupancy for first ion, spin component: 1
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0.448 -0.328 0.063 -0.298 -1.329 -0.013 0.124 0.419
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1014.70409 1014.70409 1014.70409
Ewald -5278.90759 -8356.53111 -4983.66932 649.18577 -1710.21396 958.12304
Hartree 12929.80624 10476.49704 12469.20702 415.55568 -1715.07451 464.61462
E(xc) -4968.42306 -4970.26409 -4967.17728 1.46480 0.59994 1.37589
Local -22608.13697-17129.09893-22363.05388 -1030.79815 3478.21707 -1347.68705
n-local -575.21690 -582.35828 -538.81810 -12.38959 -3.78209 6.90523
augment 254.40322 257.12221 245.55158 0.64434 -2.26286 -5.09121
Kinetic 19037.28462 19143.92754 18899.04200 -20.15845 -37.37971 -104.96567
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -194.4863594 -146.0015285 -224.2138798 3.5043928 10.1038904 -26.7251550
in kB -62.0846554 -46.6071483 -71.5743845 1.1186852 3.2254013 -8.5313029
external PRESSURE = -60.0887294 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5018.98
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.000000000 0.058309038 0.000000000 0.000000000
0.000000000 17.064250000 0.000000000 0.000000000 0.058602048 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.150000000 17.064250000 17.150000000 0.058309038 0.058602048 0.058309038
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.285E+02 -.111E+02 0.393E+02 -.322E+02 0.123E+02 -.430E+02 0.374E+01 -.115E+01 0.368E+01 -.746E-04 0.127E-03 0.317E-03
0.361E+02 -.931E+01 0.252E+02 -.392E+02 0.118E+02 -.289E+02 0.311E+01 -.248E+01 0.367E+01 0.305E-05 -.480E-04 -.243E-03
0.908E+01 0.400E+02 0.131E+02 -.835E+01 -.452E+02 -.148E+02 -.741E+00 0.514E+01 0.167E+01 0.214E-03 -.115E-03 -.796E-04
0.361E+02 0.963E+01 -.463E+02 -.390E+02 -.993E+01 0.508E+02 0.291E+01 0.298E+00 -.453E+01 0.876E-04 -.174E-03 -.331E-03
0.854E+01 -.406E+02 0.303E+02 -.707E+01 0.453E+02 -.330E+02 -.147E+01 -.467E+01 0.271E+01 -.409E-03 -.572E-04 0.377E-03
0.397E+02 0.332E+02 0.436E+02 -.430E+02 -.358E+02 -.469E+02 0.330E+01 0.261E+01 0.332E+01 -.365E-03 -.672E-04 0.349E-03
0.340E+02 -.169E+02 -.136E+02 -.371E+02 0.184E+02 0.180E+02 0.320E+01 -.147E+01 -.440E+01 -.399E-03 -.618E-04 0.723E-03
-.251E+02 -.358E+02 0.106E+02 0.274E+02 0.401E+02 -.127E+02 -.228E+01 -.434E+01 0.219E+01 -.722E-04 -.112E-03 0.449E-04
-.278E+02 0.261E+02 -.376E+01 0.318E+02 -.296E+02 0.484E+01 -.399E+01 0.354E+01 -.109E+01 0.297E-04 -.195E-03 0.712E-04
0.179E+02 0.287E+02 0.212E+02 -.211E+02 -.311E+02 -.249E+02 0.317E+01 0.238E+01 0.378E+01 -.281E-03 -.204E-03 -.115E-03
-.271E+02 0.288E+02 -.256E+02 0.298E+02 -.330E+02 0.277E+02 -.270E+01 0.425E+01 -.209E+01 -.690E-03 -.279E-03 0.332E-03
-.410E+01 -.431E+02 -.337E+02 0.488E+01 0.472E+02 0.370E+02 -.774E+00 -.412E+01 -.328E+01 -.509E-03 -.152E-03 0.204E-03
0.340E+02 -.369E+01 -.300E+01 -.396E+02 0.242E+01 0.328E+01 0.559E+01 0.127E+01 -.284E+00 -.731E-03 -.376E-03 0.388E-03
0.428E+02 0.298E+02 0.158E+02 -.475E+02 -.314E+02 -.181E+02 0.476E+01 0.155E+01 0.228E+01 -.121E-03 -.114E-04 0.974E-05
-.348E+02 0.278E+02 0.279E+02 0.388E+02 -.296E+02 -.311E+02 -.406E+01 0.180E+01 0.321E+01 -.295E-04 0.223E-04 0.129E-03
0.585E+01 0.470E+02 -.483E+02 -.549E+01 -.495E+02 0.531E+02 -.355E+00 0.246E+01 -.475E+01 0.809E-04 0.971E-04 -.990E-04
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0.364E+01 -.532E+02 0.143E+02 -.384E+01 0.581E+02 -.167E+02 0.198E+00 -.487E+01 0.232E+01 -.146E-03 0.535E-05 0.250E-03
0.299E+02 -.136E+02 -.448E+02 -.330E+02 0.137E+02 0.491E+02 0.313E+01 -.103E+00 -.439E+01 -.368E-04 -.137E-03 0.302E-03
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0.890E+01 -.454E+02 -.188E+02 -.103E+02 0.504E+02 0.201E+02 0.139E+01 -.501E+01 -.136E+01 0.668E-04 0.275E-03 0.102E-03
0.106E+02 -.221E+02 -.429E+02 -.110E+02 0.230E+02 0.482E+02 0.379E+00 -.941E+00 -.540E+01 0.336E-04 0.385E-05 -.366E-04
0.990E+01 -.532E+02 0.197E+02 -.103E+02 0.581E+02 -.220E+02 0.384E+00 -.491E+01 0.233E+01 0.114E-03 -.477E-04 0.552E-04
0.343E+02 0.183E+02 0.168E+02 -.385E+02 -.212E+02 -.183E+02 0.425E+01 0.290E+01 0.151E+01 -.182E-04 0.124E-03 0.292E-04
0.231E+02 -.574E+02 -.650E+02 -.216E+02 0.619E+02 0.715E+02 -.149E+01 -.446E+01 -.644E+01 -.382E-04 -.385E-03 -.789E-03
0.806E+01 0.236E+02 -.405E+02 -.118E+02 -.270E+02 0.429E+02 0.377E+01 0.332E+01 -.238E+01 -.391E-03 -.406E-03 0.118E-03
-.340E+02 -.594E+02 -.103E+02 0.374E+02 0.637E+02 0.915E+01 -.344E+01 -.428E+01 0.114E+01 0.265E-03 0.174E-03 -.609E-03
-.222E+02 -.262E+01 0.909E+02 0.210E+02 0.530E+01 -.988E+02 0.116E+01 -.267E+01 0.780E+01 -.227E-03 0.191E-04 -.106E-05
0.233E+01 0.103E+03 0.414E+02 -.250E+01 -.111E+03 -.450E+02 0.157E+00 0.771E+01 0.346E+01 -.710E-04 0.435E-03 0.717E-03
-.291E+02 0.485E+02 0.638E+02 0.318E+02 -.527E+02 -.707E+02 -.261E+01 0.411E+01 0.676E+01 0.322E-03 0.108E-03 -.669E-03
-.578E+02 0.474E+02 0.107E+02 0.641E+02 -.518E+02 -.133E+02 -.629E+01 0.439E+01 0.262E+01 -.204E-03 0.271E-04 0.210E-03
0.369E+02 -.316E+02 0.118E+02 -.408E+02 0.358E+02 -.114E+02 0.387E+01 -.414E+01 -.389E+00 -.374E-03 0.271E-03 -.555E-03
-.206E+02 -.297E+01 0.599E+02 0.237E+02 0.386E+01 -.643E+02 -.308E+01 -.902E+00 0.446E+01 -.514E-03 0.114E-03 -.258E-03
0.188E+02 0.428E+02 0.100E+02 -.216E+02 -.478E+02 -.111E+02 0.283E+01 0.498E+01 0.104E+01 -.466E-03 -.865E-04 -.431E-03
-----------------------------------------------------------------------------------------------
-.193E+02 0.127E+02 0.247E+02 -.217E-12 0.132E-11 -.624E-12 0.194E+02 -.127E+02 -.246E+02 -.245E-01 -.985E-02 0.396E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68311 1.47142 17.06884 0.013381 0.015971 0.006236
4.51158 1.46625 6.59493 -0.009875 -0.024093 -0.073695
16.87505 4.69879 0.68726 0.002229 0.029519 -0.018336
5.33685 4.10308 5.05255 -0.006228 -0.031417 0.004749
1.70232 1.80426 9.00121 -0.026416 0.009138 0.072672
4.82081 1.78732 13.46081 -0.001768 -0.015726 -0.062101
1.63844 4.64792 10.61614 -0.003357 0.013372 -0.026311
4.62639 4.59511 11.98854 0.003859 0.022096 0.049079
0.30591 7.85032 17.00117 -0.019532 -0.008420 0.013570
4.34583 7.09699 6.15275 -0.004108 0.015452 -0.031465
1.16450 10.17979 2.23074 0.010774 -0.003745 -0.017411
4.20811 9.44334 3.75598 -0.005150 0.021300 0.035931
1.47989 6.41322 7.93699 -0.014944 0.001376 0.012599
4.95435 6.80029 14.43134 -0.010030 0.013616 -0.035929
5.07988 9.92931 13.85943 -0.003767 -0.020837 -0.002116
1.38427 13.18393 0.05004 0.001453 0.006791 0.005283
4.49314 13.70795 7.05647 -0.001129 -0.035537 -0.020287
1.68712 15.80404 2.19767 -0.001808 -0.003574 -0.011870
4.13426 15.90106 4.64763 -0.000192 -0.020456 0.015289
1.47699 14.51885 7.97858 -0.025928 0.009930 0.011698
4.43310 12.95752 14.78974 -0.017255 0.004364 -0.008563
1.61081 16.10144 10.72716 -0.011744 -0.022472 0.000898
4.64807 15.77847 12.37457 -0.019853 -0.000320 0.013362
6.90442 2.09358 15.69802 0.018938 -0.012502 0.074827
9.98398 1.58857 6.54388 0.021209 -0.001723 -0.038005
7.06174 5.20424 2.94183 -0.008890 0.024684 0.003286
9.74893 4.03691 4.27486 0.005778 -0.008719 0.008039
7.27063 1.44556 8.42854 0.010416 -0.015295 0.050482
9.87816 2.03220 14.62647 -0.017835 -0.020969 -0.048141
7.52151 4.31673 9.99887 0.008778 -0.019151 -0.019238
9.80337 4.35641 12.43825 0.063410 -0.082613 -0.043893
7.22703 6.96398 0.32386 0.014491 -0.006031 0.048519
9.98834 7.30855 5.66128 0.006376 0.043765 -0.024358
6.99007 9.84054 2.01977 0.001822 -0.013797 -0.031318
9.74394 10.12399 3.88801 -0.012991 -0.012913 0.033078
7.65016 6.82134 7.89804 0.003398 0.012198 0.043097
7.63935 11.11795 11.32071 0.003299 -0.027854 -0.033857
10.27023 11.31430 12.86381 -0.019515 -0.108907 0.084077
7.18915 12.12881 16.60738 0.000232 -0.002559 0.012417
10.24604 13.17544 6.58967 0.006032 0.016199 -0.018999
7.11719 15.88874 3.33054 -0.001640 0.010072 -0.009014
9.98882 15.90224 4.69483 0.021094 -0.017987 0.034058
7.47234 13.57112 8.61625 0.014619 0.016581 0.028722
10.23259 13.71842 14.77848 0.014329 0.042614 -0.027469
7.35909 16.05781 10.60849 -0.007972 -0.030337 -0.052930
9.58586 16.42384 13.01506 0.008643 0.019371 0.036424
12.33842 1.14789 16.71710 0.009273 -0.011718 0.024009
15.97112 1.30843 7.52878 -0.057332 -0.044290 0.001477
14.07399 3.23845 1.48789 -0.011836 0.025562 0.002897
15.38395 2.97484 4.65217 0.008808 -0.015733 0.004274
12.91581 1.78943 8.96182 -0.007961 0.027652 0.020526
15.45617 0.15204 15.57766 0.025083 0.007918 0.026860
13.02695 3.85064 11.43628 -0.003712 -0.011478 -0.011745
15.90049 4.99247 12.26873 0.010052 -0.027201 0.031825
13.26831 7.97983 16.96380 0.006702 0.002489 0.050384
16.99926 5.49183 5.57975 -0.021704 0.002873 0.005629
12.13614 10.50434 1.54026 0.000268 -0.015275 -0.020820
16.79869 10.24777 5.16140 -0.004389 0.005382 0.015873
15.29582 8.13022 14.39406 0.011788 -0.003068 -0.008790
12.36189 12.07774 11.09830 -0.015005 -0.004099 -0.051877
14.93052 11.21304 12.93649 0.027524 -0.006271 0.019205
12.63148 13.50589 16.82928 0.016580 -0.012083 0.021813
16.03652 13.00933 6.80193 -0.016542 -0.009634 -0.029862
11.95343 16.18014 2.01930 0.006977 0.006092 -0.015066
14.36127 13.34916 4.30913 -0.028381 -0.017219 0.015770
13.17739 13.18697 8.48792 -0.005379 -0.013675 0.059923
15.66653 13.21602 15.27716 0.000564 -0.027644 -0.017002
13.63976 15.69389 10.68447 0.006051 -0.010776 -0.017293
16.18718 15.87342 12.73741 -0.006303 0.005762 0.042745
1.37032 0.56839 1.55498 0.010605 0.002805 0.018076
0.90987 3.40235 0.01483 0.003431 -0.021014 0.002844
4.03592 5.40337 5.37670 -0.009138 0.001168 0.002214
3.22711 2.13437 7.87275 0.010480 0.045549 0.001386
5.82090 4.99716 10.58455 -0.007785 0.036779 -0.030216
17.04956 9.07355 1.25521 -0.019677 -0.001164 0.007247
2.78443 9.16621 2.49445 -0.001938 -0.029367 -0.024300
2.83229 7.53181 7.26865 -0.011710 0.034935 0.008109
17.14263 8.35252 9.18456 -0.023402 -0.011256 0.000811
3.99006 11.49996 13.55675 0.000958 0.014753 0.001075
6.44861 10.07322 12.44515 0.009865 -0.028047 -0.011350
16.95444 8.46476 15.27738 0.037001 0.031615 -0.028503
1.45456 11.97104 1.55600 0.009413 0.008084 0.004813
4.82596 14.73253 14.00086 0.000511 0.009503 0.022982
3.14760 15.25498 11.37086 0.000674 -0.039536 -0.005849
3.05112 12.91916 16.24854 0.027958 -0.041407 0.027097
10.49423 5.73209 4.71772 0.004730 -0.006743 -0.005734
11.52553 4.93502 11.73149 -0.001123 0.042299 -0.001561
8.56588 2.90874 15.60176 0.005112 0.040256 0.017168
10.16073 11.40300 5.56885 0.009291 -0.012622 0.016855
5.82411 7.24049 7.39986 -0.014840 0.037091 0.033978
6.50976 6.71884 15.63796 0.046170 -0.031535 -0.027374
6.90015 12.20012 9.86664 -0.037132 -0.009049 -0.017533
8.82507 12.81977 15.55348 0.001911 -0.039422 -0.008862
15.85377 1.43024 5.61744 -0.000653 -0.013777 -0.034322
15.29858 2.53269 2.73713 0.036728 -0.011913 -0.016610
14.67618 2.31111 8.42697 0.030645 0.019056 -0.000452
11.66028 2.00585 7.42513 0.021228 0.040567 -0.022686
12.71225 0.12802 9.91478 -0.016257 0.002982 -0.001740
15.40693 6.30294 13.67834 -0.000812 -0.012999 0.012820
13.58340 0.36846 15.54881 -0.036713 -0.014890 -0.035486
11.77089 6.95586 7.69539 0.006368 -0.018673 0.014776
14.68815 9.34937 13.05936 -0.012721 0.014175 -0.015096
11.79492 11.87615 0.26213 -0.018251 0.005101 -0.017561
15.59903 14.20095 5.45404 0.026289 0.015731 -0.000677
12.65096 14.57358 1.28298 0.008886 -0.000235 0.025112
16.40814 14.31246 13.83320 0.018622 0.000766 -0.008377
6.81279 4.14493 6.15157 -0.003929 -0.003923 0.045449
3.48127 2.10609 14.69139 -0.045418 -0.003205 0.008784
3.44263 6.36362 15.42318 -0.043925 0.001636 0.010362
4.72650 9.75260 15.72459 -0.029207 -0.012345 0.011259
1.39146 15.73808 6.58101 -0.022346 0.002035 -0.014689
7.10065 6.79552 3.86014 0.005590 -0.017379 0.014179
7.65921 10.42476 15.86908 0.021049 0.008151 -0.010376
7.42166 15.77327 1.55006 0.016203 -0.032973 -0.051592
15.57452 16.63606 8.07615 -0.011710 0.024820 0.003084
13.07930 4.72895 1.85933 -0.011876 0.001638 -0.001026
15.91433 15.92065 16.83242 0.033834 0.018270 0.002025
13.35583 2.59040 12.77205 0.010693 -0.014081 0.005304
0.56409 6.55957 4.23847 -0.003538 0.001374 -0.024262
15.19962 9.34454 4.87954 -0.035172 0.008795 0.009378
11.05624 13.40626 10.77973 -0.033811 -0.011501 0.026771
15.24176 12.95497 2.70481 0.010706 -0.023364 -0.028949
12.85683 15.19107 12.30349 -0.046405 -0.011944 0.041640
4.42582 11.89046 6.75347 0.005387 -0.001368 -0.008555
8.14860 8.17094 9.06406 -0.000939 -0.015569 0.019277
13.25847 16.94175 3.11395 0.045004 -0.005650 -0.002912
13.76058 3.75744 5.12130 -0.027846 0.011233 0.031462
11.41496 6.86826 15.35885 0.035781 0.031545 -0.024145
4.67277 2.60944 5.41340 0.003601 -0.007703 0.018541
5.78617 4.25070 3.44658 -0.000399 -0.022718 -0.006067
0.36426 1.69223 8.04760 0.051684 0.025021 -0.009624
1.82799 0.51873 10.03017 0.007559 0.040736 -0.036896
4.78351 2.99874 12.35393 0.001447 -0.045572 0.009959
1.53233 3.12948 9.99360 -0.000845 -0.042980 -0.030074
4.98905 5.58771 13.25983 0.008992 -0.021726 -0.006513
2.99337 4.78791 11.55330 -0.002659 0.026800 0.010006
16.33287 1.39662 16.31840 -0.024446 -0.000386 -0.016388
16.82324 6.23735 0.09684 -0.013385 -0.020270 0.003509
4.33102 8.23193 4.90471 0.001600 0.010655 0.000391
5.63969 9.64666 2.97609 -0.004120 0.019715 0.002979
0.96601 5.32699 6.79621 0.005831 -0.032847 -0.007681
1.87783 5.66629 9.33656 0.012888 0.015441 0.011716
4.78923 8.24598 13.58860 0.005495 0.005323 0.007271
0.09564 7.31569 8.20139 0.013517 0.017497 0.006841
4.29544 14.58079 5.61855 -0.002316 -0.016954 -0.015819
1.66160 14.68109 0.95285 0.005898 0.008414 -0.010156
4.09148 0.13458 5.64813 -0.013138 0.016312 0.026959
5.63118 15.97880 3.84755 -0.009872 -0.001718 -0.002525
3.01795 15.82920 3.38527 0.007274 -0.007171 -0.009931
3.10068 14.02622 7.95838 0.019243 0.000289 0.018726
0.24645 13.40405 7.69710 0.024689 0.002095 0.029986
1.13192 15.10798 9.47460 -0.003100 -0.019833 0.013724
4.58530 0.31922 12.76950 -0.004021 0.043111 0.026635
5.93888 15.64074 11.31447 0.013007 -0.029203 -0.008413
17.02857 13.09418 16.34680 0.003398 -0.010162 0.006311
9.67310 2.87347 5.50173 -0.001579 0.001889 0.025978
8.40083 4.27024 3.33891 -0.000547 -0.032443 -0.007436
8.64951 1.33971 7.49248 -0.021804 -0.017805 0.016549
5.94417 1.22906 7.42580 -0.004991 -0.021655 -0.007388
7.25284 0.30171 9.61025 -0.012019 0.017162 -0.007374
10.18985 2.85293 13.23527 0.006980 0.014605 -0.001032
7.22409 2.88852 9.18005 -0.012273 0.019566 0.007378
9.18178 5.36746 13.46512 -0.044132 0.083119 0.057794
8.75199 4.09135 11.06255 -0.008121 -0.003116 0.000407
6.28598 1.78517 14.19879 -0.015746 -0.006390 -0.039876
6.87970 5.65088 1.34729 0.000929 -0.021900 -0.034514
9.85188 8.64907 4.67883 -0.005838 0.003782 0.002965
7.04031 8.38353 1.17193 -0.005883 -0.003700 -0.003117
10.92307 10.28967 2.69633 0.002957 0.019003 -0.001437
8.29181 10.05341 3.09565 -0.000247 0.030851 0.002238
8.66898 6.94479 6.58446 0.005592 -0.003545 -0.013640
7.88197 5.41273 8.76621 0.006947 -0.000603 0.002510
10.13999 9.99183 13.83336 0.008143 0.312229 0.032617
10.87519 12.56258 13.73036 0.006046 -0.028208 -0.011161
11.34370 10.89425 11.66202 0.003080 -0.013693 0.003230
8.81903 11.81595 12.26045 0.053179 0.027301 0.024187
8.85793 6.89307 0.05597 -0.053355 0.038346 0.077573
6.88089 11.14638 1.08397 -0.001813 0.029718 0.003563
10.28452 14.53898 5.57155 0.001983 0.001431 -0.016627
10.20385 0.20552 5.57516 0.008281 0.005881 -0.005955
10.69871 15.94869 3.18564 -0.022749 -0.004955 -0.007348
8.31718 15.84993 4.36470 -0.004180 -0.005621 0.002961
8.84048 13.30463 7.58742 -0.000743 -0.013720 -0.004883
6.02992 13.95559 7.74463 0.002734 0.023537 -0.004303
9.79728 15.01906 13.84089 0.002122 -0.028721 -0.002283
7.83904 14.84999 9.58596 0.012710 -0.001845 0.011303
9.35476 0.52344 14.15314 -0.006686 0.009319 0.011172
8.42150 16.28803 11.84506 -0.008972 0.006138 0.005767
5.80800 12.59029 15.63505 0.006912 0.011621 0.009482
11.64873 0.18923 0.75922 -0.017182 0.012470 -0.011842
13.23904 2.27515 0.48961 0.006327 -0.007664 -0.016111
16.61985 4.05815 4.86997 0.005103 0.003130 -0.013722
12.64244 3.03013 10.03739 0.001986 0.014998 -0.013256
0.21209 5.08849 11.39295 -0.001372 0.023341 0.008762
14.53119 4.71143 11.34397 -0.006207 0.010938 -0.015874
11.18427 1.79698 15.73013 0.013901 0.012117 0.004260
14.28903 7.41317 0.97920 -0.067335 0.044011 -0.011004
12.46545 9.20955 0.54497 0.005418 -0.019169 -0.001133
16.44687 11.61544 6.02795 0.005732 -0.016810 -0.005118
0.42645 10.50045 3.71545 -0.001659 0.006766 0.019969
15.61377 6.10551 6.23430 0.021889 -0.041551 -0.055091
11.23308 7.76086 6.64853 -0.002592 0.004207 0.023929
15.29222 11.82308 14.44232 -0.003330 -0.005699 0.007097
16.28557 11.49632 12.01197 -0.006873 -0.005343 0.061151
13.67157 11.98699 12.14486 0.005097 0.019933 0.006593
14.13675 8.31630 15.60214 -0.017825 0.002568 0.017186
12.21365 6.79373 16.55237 -0.018440 -0.028447 -0.028476
14.59296 12.87481 7.66234 0.001771 -0.012441 -0.010625
11.74883 13.27149 7.50102 -0.008751 -0.008182 0.000547
12.97692 11.92264 9.54967 -0.002251 -0.015702 -0.004443
13.53395 14.53434 9.42802 0.001122 -0.017527 -0.010126
15.89136 17.00467 13.95926 -0.000550 0.024582 -0.026257
0.49087 16.15994 11.96141 0.021687 0.006811 -0.004238
15.16807 15.92747 11.40259 -0.005831 0.012190 -0.014074
14.21682 13.44921 16.15474 -0.007457 0.004727 0.006273
11.57232 14.11905 15.70913 -0.014580 0.040062 -0.016368
16.92913 4.78191 2.16476 -0.001895 -0.002502 0.023647
1.64167 0.96555 16.06674 0.009185 -0.023151 -0.007876
3.93531 10.69456 4.49144 0.002712 0.023877 -0.011363
0.21583 7.96672 10.19316 -0.000177 -0.000367 -0.028809
1.76115 7.59987 17.04626 0.015404 -0.001152 -0.007899
16.10984 8.73002 9.16839 0.027211 0.007081 0.008043
6.99599 0.79985 16.45284 -0.003961 -0.011834 -0.010628
5.93551 2.95416 16.45457 0.012899 0.006466 -0.010053
10.72592 3.40631 3.33799 0.010190 -0.022595 -0.012551
8.36798 10.05887 10.58488 -0.005396 -0.001320 0.012767
7.05506 13.30115 0.41680 0.002419 0.042542 -0.003434
10.80140 16.78657 12.27290 0.003663 0.012394 -0.022530
15.38521 4.10921 0.46709 -0.011621 -0.011910 0.004822
16.12765 3.78150 13.11136 -0.000574 -0.007946 -0.014434
0.60905 9.49565 6.01849 0.011887 -0.021473 -0.007408
13.35331 10.71002 2.36623 0.001704 0.008681 0.018731
12.16282 7.62370 8.47739 -0.004556 -0.001161 -0.008987
12.60517 6.33742 7.31840 -0.027050 0.007109 0.008898
13.17168 14.22916 4.11954 0.004907 0.002984 0.001355
0.55550 15.45856 3.09940 -0.000537 -0.014827 0.015715
13.81394 12.10013 4.91332 0.004275 -0.005247 -0.006561
0.91684 1.01543 2.46160 -0.000960 0.022273 -0.007022
1.87613 3.62734 0.50423 0.015374 0.015318 0.006332
3.26879 4.93981 6.01810 -0.002348 -0.025497 -0.006623
2.81140 2.99353 7.30569 0.012779 -0.009696 0.005482
6.00848 6.08038 10.70448 -0.004950 0.027069 -0.003813
16.24262 9.73893 0.89923 0.012105 0.013250 0.012654
2.42423 8.12814 2.62059 0.015811 -0.011687 0.001975
2.24753 8.26094 6.67421 0.017569 0.005856 0.004768
2.91667 11.29700 13.72246 -0.005436 -0.012380 -0.006016
5.81760 9.56276 11.67965 0.012851 0.012556 0.026193
0.61123 8.14046 14.59248 -0.028260 0.006676 0.018895
0.86104 12.53083 2.30205 0.002478 0.015201 -0.020140
5.90172 14.80680 14.25653 -0.009803 0.010261 -0.000956
2.72060 14.38582 11.90577 0.001006 -0.031088 -0.002246
3.11228 11.81990 16.40307 -0.004629 0.019409 -0.015478
10.76270 6.07423 3.69722 0.001842 0.022968 0.006858
11.32175 5.46835 10.78503 0.003976 0.015106 0.006070
8.46633 3.89294 15.09541 0.006593 0.015341 0.007874
11.21096 11.06311 5.67837 -0.015872 -0.004096 -0.007118
5.87589 8.34588 7.51278 -0.004099 -0.014608 -0.005653
6.83030 5.66461 15.49258 -0.011041 0.005001 0.000745
6.43699 11.39849 9.25576 -0.003873 -0.018373 0.016413
9.40518 11.88341 15.66552 -0.024205 0.013287 0.007405
16.82451 1.08566 5.21441 -0.009153 -0.009707 0.004143
15.22246 1.43952 2.66973 0.005503 -0.029086 0.004129
14.58551 3.33626 8.03329 -0.007740 0.040896 0.006449
12.35138 1.80842 6.57913 -0.029002 -0.006576 0.020368
11.97122 16.64079 9.30272 0.005031 -0.017935 0.013312
15.92346 5.80201 14.52401 -0.001689 -0.017976 -0.009776
13.36957 0.90222 14.60628 0.003348 -0.001602 0.017089
13.59663 9.16550 13.06224 -0.004393 -0.011974 -0.000137
11.59235 11.30121 16.48894 -0.006150 -0.018956 0.018493
15.15992 15.11299 5.87509 -0.006005 0.051253 -0.006080
12.41209 13.81848 2.05288 0.010989 -0.022065 -0.012426
16.70373 13.49166 13.15181 -0.004092 -0.012576 0.023611
2.37790 1.03869 1.51368 -0.008786 0.011813 -0.003073
1.05953 3.63187 16.09267 -0.004716 0.014306 0.001211
3.53094 5.59768 4.41534 -0.004994 0.005301 0.000772
3.93604 2.60430 8.58605 -0.024782 -0.004123 -0.004483
5.23439 4.91859 9.64733 0.024139 0.000839 0.014616
16.57219 8.49027 2.06399 0.003873 -0.010133 -0.020228
3.27722 9.16779 1.50129 -0.009665 -0.001679 0.014584
3.21500 8.11664 8.12503 -0.004709 0.011011 -0.002651
4.08723 11.85850 12.51894 -0.004383 0.015856 -0.007059
7.17557 9.27600 12.70558 -0.015394 0.013100 -0.003220
17.04847 9.56501 15.35445 0.001654 0.015345 -0.006146
2.50018 12.16441 1.87508 -0.005422 0.009419 -0.004220
4.34027 15.40341 14.74042 0.000761 0.014977 -0.023719
3.59081 14.82108 10.45536 -0.011702 -0.005545 0.006177
3.69842 13.30190 17.06790 -0.025741 -0.007569 -0.024960
11.47121 5.48601 5.17718 0.004759 -0.012122 -0.003578
11.79687 5.72126 12.45887 -0.007192 0.022583 -0.004795
8.90452 3.08811 16.63602 -0.004300 0.009238 -0.005790
9.62263 10.79946 6.32578 0.007206 -0.015770 -0.020509
5.29525 6.93804 8.32956 0.015419 0.001439 -0.019899
7.29813 7.27089 15.08607 -0.027856 -0.010400 0.020257
6.03332 12.75678 10.27975 0.013401 0.004265 -0.017414
8.29196 12.63772 14.59192 0.017953 0.014240 0.024747
15.12546 0.64615 5.33695 0.007446 -0.032821 0.011674
16.31651 2.76435 2.37464 -0.024164 -0.009701 0.018450
15.12762 2.45558 9.43031 -0.018112 0.003412 -0.023908
11.59744 3.11429 7.43528 0.007601 -0.012831 0.003233
12.11259 0.48278 10.77688 -0.007796 0.019297 -0.005138
14.35860 5.94453 13.77126 0.008832 -0.008257 -0.005910
13.21875 16.40328 15.35683 0.013599 -0.002716 -0.008462
15.04008 8.97162 12.08264 -0.003287 -0.022846 -0.005116
10.81401 12.31868 0.53207 -0.002595 0.016009 -0.007848
16.48008 14.48484 4.85828 -0.017718 0.010829 0.015598
13.72418 14.77221 1.46223 -0.006073 0.000320 -0.000417
0.21848 14.62589 14.29029 -0.005587 0.006972 -0.008714
6.49263 4.17428 7.20040 0.016904 0.000253 -0.045583
7.38356 3.21963 6.01551 -0.004457 -0.000320 0.000592
7.49796 4.98043 5.98502 0.006335 0.007195 0.005114
3.58198 3.11796 15.10789 -0.009570 0.023192 0.015188
2.48977 2.01596 14.22200 0.048207 0.002940 0.017969
3.53645 1.38948 15.52096 -0.003436 -0.001024 -0.000755
3.34721 7.01132 16.30162 0.000686 -0.002323 -0.013585
2.51563 6.41407 14.83084 0.041524 0.000605 0.019929
3.56661 5.33175 15.78734 -0.006936 -0.012628 0.004189
5.16617 8.86181 16.18683 -0.001726 0.002937 -0.003772
4.92326 10.60992 16.36872 0.002575 0.003559 0.005057
3.62998 9.58782 15.68541 0.051387 0.004598 -0.004804
0.39078 16.13475 6.39494 0.032350 0.001060 0.001743
2.07379 16.57754 6.74919 0.000919 0.020332 -0.011903
1.70359 15.21469 5.66390 -0.001844 0.005297 0.016031
6.23421 7.38706 3.55212 0.002870 0.023267 0.008196
7.08606 6.70215 4.94854 0.001058 0.013059 -0.026678
7.99170 7.37212 3.57958 -0.004659 0.020401 0.008313
6.97153 9.63145 16.14725 -0.006762 -0.039129 0.001608
7.77847 10.45279 14.77867 -0.002551 -0.014124 0.015642
8.64055 10.13974 16.28040 -0.012886 -0.016732 -0.005541
7.24061 14.71396 1.20756 0.004365 0.028818 0.016624
6.73120 16.41902 0.98849 0.009143 0.004460 0.013955
8.46358 16.03607 1.32123 -0.033433 0.001288 0.009315
16.18965 15.83072 7.68039 0.003945 -0.037842 0.001952
15.68420 16.60826 9.17060 0.000270 -0.010951 -0.011752
14.52361 16.41263 7.84020 0.019364 -0.012216 0.002403
12.24475 4.38542 2.49454 0.011525 0.002888 -0.006868
13.63996 5.51039 2.38427 -0.011115 0.028795 0.004903
12.65161 5.15289 0.93729 0.003253 0.008287 0.020675
16.97661 15.64992 16.79463 -0.035357 -0.003412 0.004687
15.30510 15.01889 16.85763 -0.000587 -0.025859 0.014057
15.75111 16.42836 0.64929 -0.001784 -0.005848 -0.019095
14.28130 2.02879 12.57644 -0.012727 -0.011493 0.011808
13.45458 3.07978 13.75350 -0.000124 -0.002466 -0.013381
12.50213 1.90222 12.82564 0.010238 -0.009951 0.004283
0.94285 7.50566 4.64671 0.010343 0.034769 -0.008371
1.39655 6.04864 3.73262 -0.016331 0.002920 0.015331
16.94679 6.79185 3.48586 0.022371 0.002702 0.020887
14.57862 9.85860 4.13022 0.018841 -0.005083 0.015652
15.36780 8.31696 4.53380 -0.012319 -0.037541 -0.008139
14.61930 9.28938 5.81436 0.024538 0.000421 -0.034613
11.35991 14.30918 10.25200 -0.004768 0.033510 -0.007930
10.39477 12.84792 10.09472 0.013200 0.008845 0.007770
10.44519 13.68977 11.64044 0.022848 0.006116 -0.040003
15.70176 13.85216 2.26478 -0.006593 0.005004 0.007629
16.04985 12.24604 2.93454 -0.017593 0.004416 -0.009133
14.59850 12.48666 1.95016 0.020662 0.007396 0.022465
13.41879 14.34096 12.71543 -0.008990 -0.000136 -0.001281
13.03203 16.05073 12.96961 -0.001144 0.002651 -0.009601
11.79932 14.95370 12.34905 0.056348 0.011309 -0.001435
3.47218 11.59021 6.30201 0.016711 -0.009387 0.005630
5.24679 11.53757 6.11621 -0.010153 -0.012850 0.008690
4.50596 11.39683 7.73413 0.001927 -0.038123 0.004261
9.17938 8.02326 9.42147 -0.031816 0.003152 -0.014760
8.09679 9.15612 8.58206 0.000981 0.042527 0.004774
7.49692 8.18571 9.94982 0.015630 0.005498 -0.025877
13.35759 16.36167 4.04155 -0.002414 0.004209 -0.018498
14.23810 16.94086 2.61552 -0.046621 -0.001529 0.017795
12.98395 0.90678 3.38307 0.004038 0.027889 0.005430
13.68580 3.93167 6.20176 0.001388 -0.002376 -0.037636
13.68662 4.73820 4.63196 -0.011715 0.017340 0.004298
12.90014 3.15044 4.80199 0.009210 -0.000202 0.004713
15.82201 6.65291 7.02340 0.010554 0.042278 0.055818
11.01177 6.29671 8.15362 0.021352 0.010151 -0.013634
0.67674 9.18564 8.95393 -0.005240 0.016560 0.004582
16.12396 11.80466 11.10662 -0.006212 0.019780 -0.056975
10.12370 9.12347 13.41005 -0.007734 -0.255776 -0.105323
9.13563 6.40548 16.41405 0.039378 -0.056229 -0.091742
15.03562 6.88695 0.63793 0.066978 -0.040562 -0.021460
10.67296 7.67805 15.43769 0.019140 -0.008534 0.003549
12.04893 7.05275 14.47301 -0.033478 -0.009650 0.044764
10.89261 5.91560 15.20340 -0.015347 -0.027768 -0.009592
-----------------------------------------------------------------------------------
total drift: 0.024260 -0.033426 0.070735
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.7692127767 eV
energy without entropy= -2279.7930218111 energy(sigma->0) = -2279.77714912
d Force = 0.9030849E-02[-0.341E-02, 0.215E-01] d Energy = 0.8993091E-02 0.378E-04
d Force = 0.3452107E+02[ 0.345E+02, 0.346E+02] d Ewald = 0.3452110E+02-0.206E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.008993 1 .order -0.009031 -0.021473 0.003411
(g-gl).g = 0.245E-01 g.g = 0.244E-01 gl.gl = 0.116E+00
g(Force) = 0.244E-01 g(Stress)= 0.000E+00 ortho =-0.888E-04
gamma = 0.21037
trial = 0.88092
opt step = 0.76016 (harmonic = 0.76016) maximal distance =0.00299205
next E = -2279.769484 (d E = -0.00926)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 5 -------------------------------------------
--------------------------------------- Iteration 5( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.1522989E-03 (-0.4628317E-02)
number of electron 1204.0000488 magnetization
augmentation part 54.0635797 magnetization
free energy = -0.227976936779E+04 energy without entropy= -0.227979314857E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.9302513E-04 (-0.1207915E-03)
number of electron 1204.0000488 magnetization
augmentation part 54.0628589 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8834
0.8834
free energy = -0.227976946082E+04 energy without entropy= -0.227979324724E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.1594675E-04 (-0.3914353E-05)
number of electron 1204.0000488 magnetization
augmentation part 54.0629582 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3649
1.0549 1.6750
free energy = -0.227976944487E+04 energy without entropy= -0.227979323537E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.1853259E-05 (-0.4324754E-05)
number of electron 1204.0000488 magnetization
augmentation part 54.0629582 magnetization
free energy = -0.227976944302E+04 energy without entropy= -0.227979323556E+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 -89.4599 2 -89.9392 3 -90.2629 4 -88.6302 5 -89.6095
6 -88.8566 7 -89.9766 8 -89.2199 9 -89.2053 10 -88.7988
11 -89.0142 12 -88.8333 13 -89.3767 14 -88.6914 15 -88.5367
16 -89.8361 17 -89.8733 18 -90.1040 19 -90.9729 20 -89.5691
21 -88.6111 22 -89.4432 23 -88.9621 24 -88.1615 25 -90.0838
26 -89.0120 27 -89.2472 28 -90.0206 29 -89.0599 30 -89.1280
31 -87.6385 32 -89.1093 33 -89.2907 34 -89.1312 35 -89.9751
36 -88.8116 37 -88.5057 38 -89.2537 39 -87.9336 40 -90.6122
41 -91.3402 42 -90.9130 43 -90.0730 44 -88.9489 45 -89.8207
46 -89.1430 47 -90.0810 48 -88.5147 49 -90.4546 50 -89.1056
51 -88.8461 52 -89.2865 53 -88.5175 54 -89.3326 55 -89.4254
56 -89.2404 57 -89.1945 58 -88.9338 59 -88.9936 60 -89.3690
61 -89.4266 62 -89.4349 63 -89.6719 64 -89.7417 65 -88.0413
66 -90.3818 67 -90.1752 68 -89.2574 69 -89.7887 70 -54.0082
71 -54.2156 72 -52.8030 73 -53.4086 74 -52.8330 75 -53.2849
76 -53.0568 77 -53.0455 78 -54.7224 79 -52.6904 80 -52.9331
81 -53.3323 82 -53.1976 83 -52.8626 84 -52.8096 85 -53.0651
86 -53.1569 87 -52.2133 88 -52.4479 89 -53.6255 90 -53.0685
91 -52.7847 92 -53.3413 93 -51.8559 94 -53.3427 95 -54.1745
96 -52.8326 97 -53.3929 98 -53.0625 99 -53.3250 100 -53.2405
101 -54.3676 102 -53.0938 103 -53.0449 104 -53.1068 105 -53.3280
106 -53.3063 107 -52.5462 108 -52.8565 109 -52.6989 110 -52.4998
111 -53.1023 112 -52.3784 113 -51.5543 114 -54.4905 115 -52.7939
116 -53.6975 117 -53.1519 118 -52.6222 119 -53.3255 120 -52.8405
121 -52.7600 122 -53.1331 123 -52.6191 124 -53.0769 125 -52.5986
126 -53.5749 127 -53.3602 128 -54.0372 129 -75.2693 130 -75.0185
131 -75.2916 132 -75.3986 133 -75.0357 134 -75.3438 135 -74.8869
136 -75.2168 137 -75.6750 138 -76.4854 139 -75.1516 140 -74.9195
141 -75.5480 142 -75.5318 143 -74.5947 144 -75.6498 145 -75.9411
146 -75.6330 147 -75.9425 148 -77.2578 149 -76.0778 150 -75.5224
151 -75.4986 152 -75.3006 153 -75.0903 154 -75.1904 155 -75.5278
156 -75.5144 157 -75.2627 158 -75.6170 159 -75.5659 160 -75.3960
161 -74.3511 162 -75.1287 163 -71.5055 164 -74.4093 165 -74.9768
166 -74.9629 167 -75.2961 168 -74.8155 169 -75.3843 170 -75.0010
171 -75.2332 172 -74.8650 173 -75.2082 174 -74.8983 175 -75.1254
176 -75.1034 177 -74.6476 178 -73.5107 179 -76.0311 180 -75.9740
181 -76.0877 182 -77.2334 183 -75.6204 184 -75.5135 185 -75.1485
186 -75.3592 187 -75.0445 188 -75.3678 189 -74.1515 190 -75.8074
191 -76.4730 192 -75.6890 193 -74.8573 194 -75.4840 195 -75.0046
196 -75.3882 197 -75.4413 198 -75.3782 199 -75.4606 200 -75.3419
201 -75.2472 202 -75.0984 203 -75.4468 204 -75.3868 205 -75.4169
206 -75.3405 207 -75.1459 208 -75.6059 209 -75.5681 210 -75.3457
211 -75.3920 212 -75.4899 213 -75.3507 214 -75.3086 215 -75.5052
216 -75.1442 217 -36.7606 218 -35.7984 219 -35.1202 220 -36.9493
221 -35.7373 222 -37.0444 223 -35.1253 224 -35.0240 225 -35.4251
226 -34.8781 227 -33.9682 228 -35.2616 229 -37.6212 230 -35.1947
231 -35.4022 232 -35.3942 233 -36.6268 234 -36.6149 235 -35.5808
236 -35.9881 237 -35.3823 238 -37.6418 239 -37.9705 240 -36.9053
241 -37.1680 242 -36.7036 243 -37.0602 244 -36.9992 245 -37.0103
246 -36.5619 247 -36.7679 248 -37.1927 249 -37.0683 250 -36.5466
251 -36.8733 252 -36.8852 253 -37.0644 254 -36.1630 255 -36.1178
256 -36.8507 257 -36.9795 258 -36.4401 259 -37.1075 260 -36.0540
261 -37.3140 262 -38.0636 263 -36.8369 264 -37.2153 265 -36.9566
266 -37.0879 267 -37.1326 268 -36.9875 269 -36.8109 270 -37.1926
271 -37.2762 272 -36.9224 273 -37.7174 274 -37.9221 275 -36.9506
276 -37.1770 277 -36.8086 278 -37.2021 279 -36.9318 280 -37.0323
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.119 26.679 0.002 0.011 -0.014 0.003 0.022 -0.026
26.679 37.233 0.003 0.016 -0.020 0.005 0.030 -0.037
0.002 0.003 4.273 0.001 0.002 7.968 0.001 0.003
0.011 0.016 0.001 4.273 0.000 0.001 7.968 0.001
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0.003 0.005 7.968 0.001 0.003 14.869 0.002 0.006
0.022 0.030 0.001 7.968 0.001 0.002 14.869 0.001
-0.026 -0.037 0.003 0.001 7.975 0.006 0.001 14.881
total augmentation occupancy for first ion, spin component: 1
7.517 -3.345 0.155 -0.987 -1.041 -0.062 0.388 0.449
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0.155 -0.127 3.311 0.097 -0.274 -0.845 -0.018 0.062
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0.388 -0.209 -0.018 -0.940 -0.294 0.002 0.259 0.124
0.449 -0.328 0.062 -0.298 -1.329 -0.013 0.124 0.419
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1014.70409 1014.70409 1014.70409
Ewald -5278.23938 -8354.34183 -4981.79986 649.35788 -1711.04699 957.89580
Hartree 12931.41156 10477.96151 12470.53498 415.76136 -1715.64108 464.44483
E(xc) -4968.51699 -4970.37254 -4967.27500 1.46476 0.60016 1.37622
Local -22610.42414-17132.82551-22366.14326 -1031.18477 3479.56631 -1347.28427
n-local -575.36522 -582.27092 -538.84127 -12.39938 -3.79254 6.89703
augment 254.41701 257.12124 245.55435 0.64511 -2.26135 -5.09032
Kinetic 19037.80740 19144.58049 18899.41880 -20.14078 -37.36664 -104.97196
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -194.2056500 -145.4434696 -223.8471610 3.5041755 10.0578559 -26.7326710
in kB -61.9950464 -46.4290027 -71.4573192 1.1186159 3.2107060 -8.5337022
external PRESSURE = -59.9604561 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5018.98
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.000000000 0.058309038 0.000000000 0.000000000
0.000000000 17.064250000 0.000000000 0.000000000 0.058602048 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.150000000 17.064250000 17.150000000 0.058309038 0.058602048 0.058309038
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.194E+02 0.125E+02 0.249E+02 0.199E-12 0.689E-12 -.680E-12 0.194E+02 -.125E+02 -.248E+02 0.234E-02 -.123E-01 -.427E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68302 1.47167 17.06883 0.013526 0.009834 0.005690
4.51163 1.46622 6.59464 -0.009789 -0.019949 -0.061501
16.87513 4.69894 0.68712 0.000596 0.025599 -0.015108
5.33686 4.10305 5.05256 -0.007404 -0.027481 0.003273
1.70218 1.80432 9.00159 -0.020380 0.006600 0.058433
4.82081 1.78730 13.46057 -0.001870 -0.014400 -0.051828
1.63851 4.64787 10.61597 -0.005455 0.011184 -0.021409
4.62641 4.59515 11.98876 0.002938 0.015654 0.040702
0.30576 7.85020 17.00127 -0.014399 -0.005621 0.010059
4.34579 7.09701 6.15259 -0.003051 0.012947 -0.025513
1.16453 10.17983 2.23070 0.008685 -0.003577 -0.014607
4.20820 9.44315 3.75603 -0.006658 0.022208 0.032160
1.47981 6.41334 7.93717 -0.012469 -0.000920 0.007345
4.95427 6.80029 14.43114 -0.007329 0.013227 -0.029080
5.07974 9.92907 13.85943 -0.001274 -0.014667 -0.002993
1.38423 13.18399 0.05016 0.001726 0.005448 0.002930
4.49306 13.70793 7.05631 0.000341 -0.032861 -0.015206
1.68710 15.80407 2.19752 -0.001441 -0.003797 -0.008651
4.13426 15.90109 4.64776 0.000379 -0.018689 0.013221
1.47695 14.51898 7.97859 -0.022710 0.005468 0.009976
4.43310 12.95744 14.78967 -0.015853 0.005138 -0.006404
1.61078 16.10144 10.72708 -0.009853 -0.018301 0.000425
4.64805 15.77866 12.37456 -0.016966 -0.000910 0.012754
6.90438 2.09365 15.69807 0.016930 -0.012888 0.065062
9.98392 1.58850 6.54360 0.020076 -0.000094 -0.029858
7.06173 5.20448 2.94180 -0.007452 0.017581 0.004128
9.74884 4.03704 4.27497 0.007372 -0.009688 0.005233
7.27067 1.44555 8.42871 0.008829 -0.010685 0.043813
9.87806 2.03217 14.62629 -0.013717 -0.019152 -0.039800
7.52156 4.31671 9.99860 0.006513 -0.016364 -0.013009
9.80360 4.35601 12.43807 0.049152 -0.060950 -0.030713
7.22707 6.96415 0.32411 0.010819 -0.008052 0.039463
9.98833 7.30860 5.66115 0.006176 0.037785 -0.020594
6.99007 9.84016 2.01973 0.001482 -0.003186 -0.029152
9.74389 10.12364 3.88799 -0.010064 -0.006721 0.030658
7.65025 6.82145 7.89816 0.001927 0.007806 0.036151
7.63933 11.11791 11.32071 0.003705 -0.023618 -0.029624
10.27016 11.31427 12.86388 -0.014312 -0.094050 0.073734
7.18914 12.12867 16.60745 0.000156 -0.000524 0.010475
10.24608 13.17567 6.58954 0.004607 0.010750 -0.015128
7.11719 15.88868 3.33057 -0.001172 0.010035 -0.007725
9.98892 15.90221 4.69497 0.017018 -0.015009 0.029950
7.47231 13.57116 8.61640 0.013969 0.015144 0.023313
10.23255 13.71838 14.77825 0.013517 0.038517 -0.021060
7.35914 16.05780 10.60836 -0.007278 -0.025855 -0.046003
9.58586 16.42380 13.01526 0.007880 0.017052 0.030695
12.33849 1.14786 16.71723 0.006745 -0.009722 0.019355
15.97101 1.30829 7.52887 -0.048301 -0.037462 -0.000134
14.07390 3.23844 1.48789 -0.010090 0.022428 0.001114
15.38409 2.97488 4.65228 0.006368 -0.014242 0.001686
12.91582 1.78946 8.96200 -0.007650 0.024518 0.016424
15.45618 0.15184 15.57769 0.022912 0.011680 0.023762
13.02688 3.85053 11.43626 -0.001300 -0.008062 -0.009749
15.90050 4.99244 12.26870 0.008136 -0.023513 0.029161
13.26834 7.98002 16.96392 0.003367 -0.001908 0.042059
16.99930 5.49190 5.57982 -0.021206 -0.001046 0.001666
12.13617 10.50421 1.54009 0.000164 -0.012194 -0.015975
16.79859 10.24794 5.16148 -0.002180 0.002802 0.014217
15.29578 8.13019 14.39404 0.010959 -0.002502 -0.007769
12.36192 12.07793 11.09820 -0.014319 -0.008106 -0.042412
14.93058 11.21298 12.93658 0.022705 -0.005656 0.014901
12.63151 13.50579 16.82936 0.014203 -0.008541 0.017923
16.03656 13.00929 6.80182 -0.014314 -0.009468 -0.025193
11.95346 16.18011 2.01929 0.004782 0.005927 -0.013709
14.36127 13.34919 4.30911 -0.025859 -0.015950 0.014871
13.17748 13.18712 8.48803 -0.006087 -0.014867 0.051814
15.66655 13.21597 15.27701 -0.000034 -0.024794 -0.013354
13.63973 15.69378 10.68434 0.005904 -0.007075 -0.013651
16.18724 15.87328 12.73749 -0.006944 0.008210 0.036577
1.37031 0.56833 1.55493 0.009477 0.003711 0.017226
0.90975 3.40232 0.01484 0.005249 -0.018247 0.002528
4.03605 5.40340 5.37670 -0.010494 0.000367 0.002964
3.22713 2.13438 7.87283 0.008229 0.042078 -0.001533
5.82087 4.99681 10.58447 -0.005193 0.043897 -0.023772
17.04962 9.07347 1.25514 -0.019119 0.001187 0.008071
2.78449 9.16644 2.49441 -0.004662 -0.033897 -0.019290
2.83219 7.53164 7.26867 -0.008731 0.035234 0.006237
17.14252 8.35233 9.18456 -0.016204 -0.005292 -0.000339
3.99016 11.49990 13.55686 -0.000569 0.014429 -0.000890
6.44852 10.07313 12.44512 0.011750 -0.024167 -0.008969
16.95444 8.46446 15.27732 0.032256 0.038602 -0.022800
1.45457 11.97099 1.55602 0.007056 0.008409 0.004250
4.82602 14.73254 14.00083 -0.001647 0.008804 0.021615
3.14765 15.25523 11.37078 -0.001236 -0.042139 -0.002343
3.05115 12.91929 16.24864 0.023878 -0.042705 0.021606
10.49417 5.73210 4.71774 0.005103 -0.006211 -0.005503
11.52559 4.93479 11.73146 -0.002006 0.043529 0.000533
8.56586 2.90847 15.60179 0.004390 0.043525 0.012212
10.16076 11.40290 5.56878 0.007000 -0.009794 0.016886
5.82410 7.24032 7.39990 -0.012273 0.039751 0.028821
6.50972 6.71903 15.63790 0.042308 -0.034618 -0.022855
6.90028 12.20024 9.86670 -0.035875 -0.011211 -0.017345
8.82505 12.81973 15.55331 0.003796 -0.036539 -0.003378
15.85383 1.43049 5.61744 -0.003307 -0.018170 -0.030495
15.29859 2.53305 2.73710 0.030759 -0.023452 -0.013403
14.67631 2.31074 8.42710 0.023665 0.028213 -0.005302
11.66030 2.00570 7.42501 0.017507 0.043185 -0.016391
12.71235 0.12804 9.91475 -0.016549 0.001826 -0.001307
15.40691 6.30298 13.67832 -0.000265 -0.012357 0.011773
13.58344 0.36867 15.54892 -0.034440 -0.020347 -0.034096
11.77087 6.95582 7.69533 0.006292 -0.014625 0.014978
14.68819 9.34952 13.05942 -0.011284 0.010072 -0.014329
11.79504 11.87614 0.26218 -0.018520 0.004944 -0.016824
15.59915 14.20055 5.45398 0.018589 0.024563 0.002383
12.65094 14.57376 1.28294 0.006792 -0.005240 0.023801
16.40808 14.31258 13.83321 0.017447 -0.003005 -0.008719
6.81246 4.14493 6.15164 0.007817 -0.004367 0.036664
3.48127 2.10586 14.69100 -0.038829 0.004925 0.020027
3.44259 6.36382 15.42296 -0.036262 -0.006107 0.016580
4.72628 9.75256 15.72436 -0.018449 -0.009834 0.017643
1.39131 15.73787 6.58110 -0.014060 0.007701 -0.013884
7.10065 6.79526 3.86017 0.004364 -0.009777 0.009645
7.65932 10.42512 15.86906 0.014127 -0.001070 -0.007438
7.42176 15.77324 1.55002 0.010286 -0.029865 -0.045278
15.57441 16.63638 8.07619 -0.005433 0.014807 -0.000080
13.07931 4.72870 1.85921 -0.008813 0.007390 0.002127
15.91448 15.92092 16.83234 0.023317 0.008525 0.003454
13.35584 2.59059 12.77193 0.008466 -0.017002 0.007092
0.56389 6.55925 4.23845 0.003050 0.010699 -0.019089
15.19964 9.34489 4.87975 -0.029863 -0.003764 0.001397
11.05625 13.40595 10.77998 -0.028453 -0.001804 0.015793
15.24159 12.95489 2.70492 0.015161 -0.017225 -0.028547
12.85665 15.19105 12.30334 -0.033915 -0.009590 0.041781
4.42579 11.89069 6.75339 0.005302 -0.003895 -0.004167
8.14863 8.17058 9.06422 -0.002157 -0.002973 0.010396
13.25859 16.94146 3.11375 0.034536 0.004715 0.003946
13.76076 3.75724 5.12146 -0.029013 0.016923 0.021242
11.41533 6.86848 15.35890 0.019061 0.020732 -0.022007
4.67284 2.60958 5.41349 0.001422 -0.010078 0.014915
5.78626 4.25096 3.44671 -0.002103 -0.026061 -0.008753
0.36436 1.69212 8.04785 0.041865 0.024476 -0.015722
1.82791 0.51882 10.03003 0.008579 0.031055 -0.027872
4.78352 2.99870 12.35425 0.000673 -0.034942 -0.000485
1.53242 3.12936 9.99344 -0.002604 -0.031324 -0.020993
4.98893 5.58773 13.25973 0.010843 -0.019259 -0.003393
2.99338 4.78769 11.55323 -0.002040 0.028352 0.010638
16.33285 1.39620 16.31843 -0.022030 0.009321 -0.015400
16.82347 6.23743 0.09690 -0.017742 -0.021831 0.002702
4.33099 8.23189 4.90474 0.002054 0.010651 -0.000532
5.63966 9.64662 2.97608 -0.002095 0.018425 0.002681
0.96584 5.32738 6.79620 0.010806 -0.037677 -0.004447
1.87766 5.66612 9.33646 0.015615 0.016659 0.013352
4.78931 8.24603 13.58892 0.003315 0.002899 -0.000640
0.09583 7.31577 8.20150 0.007197 0.013677 0.003652
4.29546 14.58095 5.61872 -0.002706 -0.016408 -0.019845
1.66154 14.68095 0.95293 0.006463 0.010706 -0.010179
4.09167 0.13477 5.64818 -0.016361 0.007987 0.021303
5.63116 15.97882 3.84760 -0.008099 -0.001904 -0.003125
3.01800 15.82925 3.38542 0.004749 -0.007381 -0.012312
3.10063 14.02619 7.95816 0.017611 0.001381 0.021704
0.24654 13.40427 7.69693 0.020137 -0.002832 0.030711
1.13203 15.10819 9.47445 -0.005028 -0.021716 0.016459
4.58542 0.31940 12.76963 -0.006384 0.030447 0.019292
5.93898 15.64094 11.31444 0.008590 -0.030326 -0.006160
17.02857 13.09427 16.34679 0.002691 -0.011075 0.005788
9.67320 2.87339 5.50156 -0.003930 0.003032 0.027381
8.40084 4.27050 3.33899 -0.001938 -0.034415 -0.008969
8.64942 1.33983 7.49254 -0.016908 -0.018117 0.012853
5.94417 1.22922 7.42584 -0.004445 -0.022669 -0.007371
7.25292 0.30171 9.61011 -0.012570 0.014124 -0.001808
10.18963 2.85315 13.23534 0.011005 0.007608 -0.002324
7.22421 2.88860 9.18014 -0.014019 0.011983 0.002493
9.18173 5.36740 13.46529 -0.035250 0.069833 0.042845
8.75182 4.09141 11.06245 -0.002766 -0.004047 0.003436
6.28576 1.78516 14.19871 -0.007100 -0.005052 -0.031486
6.87981 5.65126 1.34740 -0.001740 -0.027777 -0.033991
9.85195 8.64899 4.67896 -0.007058 0.006527 -0.001328
7.04039 8.38362 1.17190 -0.007176 -0.005951 -0.002375
10.92318 10.28964 2.69626 -0.000352 0.017465 0.000590
8.29181 10.05331 3.09563 -0.000496 0.029443 0.002382
8.66909 6.94480 6.58444 0.001138 -0.003533 -0.010397
7.88183 5.41284 8.76626 0.009199 -0.002208 0.000220
10.14003 9.99273 13.83332 0.005828 0.240430 0.024756
10.87489 12.56246 13.73039 0.011831 -0.022063 -0.010706
11.34359 10.89475 11.66214 0.006497 -0.023528 -0.001111
8.81921 11.81562 12.26057 0.040018 0.031533 0.017388
8.85778 6.89324 0.05621 -0.040954 0.027204 0.058069
6.88091 11.14616 1.08400 -0.001887 0.028559 0.004435
10.28440 14.53909 5.57157 0.004347 -0.000742 -0.015287
10.20374 0.20552 5.57524 0.009498 0.003813 -0.007999
10.69872 15.94870 3.18583 -0.019471 -0.004518 -0.012143
8.31723 15.84997 4.36470 -0.005174 -0.005769 0.002583
8.84045 13.30468 7.58746 -0.000193 -0.013206 -0.005118
6.02982 13.95540 7.74462 0.005035 0.025078 -0.002940
9.79736 15.01905 13.84106 -0.000424 -0.023168 -0.006854
7.83876 14.85007 9.58598 0.017459 -0.004132 0.009059
9.35499 0.52357 14.15301 -0.011326 0.005223 0.012548
8.42159 16.28800 11.84506 -0.010405 0.006018 0.004834
5.80801 12.59019 15.63501 0.005716 0.012690 0.009191
11.64898 0.18918 0.75923 -0.021132 0.011754 -0.010126
13.23889 2.27512 0.48964 0.009922 -0.005041 -0.013717
16.61966 4.05828 4.87016 0.009745 0.001032 -0.015617
12.64249 3.02998 10.03759 0.000631 0.015299 -0.018083
0.21213 5.08833 11.39291 -0.001204 0.024045 0.007890
14.53105 4.71123 11.34412 -0.002323 0.014400 -0.017632
11.18423 1.79687 15.73019 0.012963 0.013284 0.002247
14.28877 7.41333 0.97912 -0.049537 0.032682 -0.007983
12.46557 9.20956 0.54494 0.001394 -0.016130 -0.000266
16.44681 11.61546 6.02785 0.006617 -0.014551 -0.001511
0.42635 10.50040 3.71557 0.001685 0.006962 0.013257
15.61388 6.10531 6.23408 0.016929 -0.029238 -0.040347
11.23302 7.76053 6.64843 -0.000038 0.011375 0.023986
15.29223 11.82322 14.44208 -0.002725 -0.006178 0.014168
16.28546 11.49616 12.01209 -0.003386 -0.000376 0.048474
13.67156 11.98678 12.14489 0.004610 0.022453 0.005209
14.13668 8.31620 15.60223 -0.013400 0.004725 0.012281
12.21358 6.79403 16.55225 -0.011955 -0.030451 -0.020022
14.59307 12.87488 7.66230 -0.002289 -0.012442 -0.007523
11.74880 13.27148 7.50098 -0.006594 -0.007027 0.001519
12.97681 11.92308 9.54980 0.001472 -0.023190 -0.009023
13.53385 14.53429 9.42809 0.003377 -0.015128 -0.011215
15.89141 17.00431 13.95935 -0.001528 0.029555 -0.026585
0.49097 16.15994 11.96129 0.016242 0.005992 -0.000295
15.16797 15.92744 11.40257 -0.002073 0.011583 -0.011476
14.21681 13.44919 16.15472 -0.006213 0.004209 0.005770
11.57217 14.11875 15.70904 -0.008371 0.042113 -0.011512
16.92913 4.78192 2.16463 -0.001647 -0.002259 0.023633
1.64160 0.96567 16.06678 0.009480 -0.022362 -0.007679
3.93532 10.69414 4.49134 0.002282 0.027977 -0.008336
0.21579 7.96690 10.19308 0.000432 -0.003843 -0.023241
1.76107 7.59987 17.04632 0.015046 -0.000763 -0.007960
16.11000 8.72985 9.16835 0.019740 0.009503 0.007786
6.99601 0.80029 16.45272 -0.004019 -0.017871 -0.007623
5.93555 2.95395 16.45452 0.010449 0.009512 -0.008288
10.72586 3.40646 3.33808 0.010169 -0.022400 -0.012650
8.36791 10.05910 10.58495 -0.003702 -0.005085 0.010209
7.05506 13.30067 0.41667 0.002090 0.046181 -0.000618
10.80130 16.78648 12.27308 0.005310 0.012556 -0.023287
15.38530 4.10927 0.46708 -0.011850 -0.011613 0.004475
16.12760 3.78183 13.11128 0.000396 -0.012503 -0.011381
0.60891 9.49586 6.01847 0.013021 -0.022636 -0.006091
13.35329 10.70997 2.36611 0.001936 0.008659 0.018723
12.16280 7.62351 8.47737 -0.004052 0.002053 -0.008000
12.60511 6.33763 7.31844 -0.022637 0.002309 0.006914
13.17180 14.22898 4.11955 0.002349 0.005830 0.000974
0.55549 15.45867 3.09929 -0.000373 -0.014987 0.015949
13.81406 12.10051 4.91321 0.001729 -0.011033 -0.003938
0.91686 1.01526 2.46161 -0.001141 0.022558 -0.006517
1.87606 3.62725 0.50418 0.015025 0.015154 0.006580
3.26882 4.94004 6.01809 -0.002562 -0.026352 -0.005657
2.81138 2.99343 7.30572 0.012414 -0.008602 0.005418
6.00848 6.08014 10.70449 -0.005149 0.024123 -0.003783
16.24261 9.73871 0.89920 0.011325 0.015140 0.011920
2.42417 8.12836 2.62055 0.015955 -0.010979 0.002117
2.24751 8.26079 6.67425 0.016492 0.006936 0.004125
2.91675 11.29712 13.72248 -0.006624 -0.012982 -0.005411
5.81764 9.56282 11.67962 0.010714 0.010281 0.023740
0.61119 8.14059 14.59255 -0.023624 0.003198 0.014903
0.86105 12.53067 2.30216 0.002373 0.015881 -0.020113
5.90171 14.80672 14.25653 -0.007899 0.010588 -0.000827
2.72059 14.38604 11.90576 0.001954 -0.029297 -0.002893
3.11231 11.82012 16.40316 -0.004814 0.016437 -0.015648
10.76270 6.07405 3.69724 0.001757 0.023492 0.005640
11.32176 5.46817 10.78515 0.003301 0.016495 0.003165
8.46630 3.89266 15.09546 0.006628 0.016315 0.007115
11.21096 11.06320 5.67841 -0.014061 -0.005228 -0.007005
5.87591 8.34566 7.51281 -0.004030 -0.012396 -0.005975
6.83033 5.66487 15.49258 -0.011102 0.002546 0.001172
6.43704 11.39879 9.25575 -0.003745 -0.020614 0.015373
9.40528 11.88349 15.66546 -0.024416 0.012994 0.007312
16.82439 1.08579 5.21443 -0.005327 -0.010948 0.003140
15.22245 1.43968 2.66968 0.005291 -0.023597 0.004909
14.58557 3.33593 8.03328 -0.007598 0.038583 0.007217
12.35138 1.80856 6.57922 -0.024983 -0.008440 0.015602
11.97123 16.64099 9.30270 0.004515 -0.019029 0.012405
15.92344 5.80219 14.52405 -0.001249 -0.018688 -0.009707
13.36959 0.90203 14.60636 0.002701 0.002197 0.013456
13.59676 9.16557 13.06223 -0.007022 -0.012112 0.000170
11.59239 11.30145 16.48895 -0.006103 -0.020813 0.016279
15.15996 15.11264 5.87513 -0.004986 0.049225 -0.006959
12.41205 13.81874 2.05291 0.010698 -0.022901 -0.012475
16.70373 13.49194 13.15174 -0.004065 -0.015060 0.022784
2.37787 1.03854 1.51372 -0.007395 0.012954 -0.003257
1.05958 3.63177 16.09270 -0.004918 0.014579 0.000400
3.53102 5.59762 4.41545 -0.006033 0.005846 -0.001983
3.93607 2.60423 8.58597 -0.022535 -0.002397 -0.002531
5.23438 4.91866 9.64743 0.020940 -0.000569 0.010301
16.57222 8.49048 2.06398 0.002898 -0.012527 -0.017857
3.27718 9.16777 1.50140 -0.007408 -0.000956 0.010003
3.21496 8.11646 8.12494 -0.003707 0.012534 -0.001040
4.08723 11.85835 12.51904 -0.003825 0.016583 -0.007987
7.17558 9.27607 12.70557 -0.014712 0.011504 -0.003012
17.04848 9.56476 15.35446 0.000999 0.014217 -0.005701
2.50013 12.16432 1.87509 -0.003470 0.009898 -0.003678
4.34032 15.40320 14.74052 0.000318 0.016121 -0.023341
3.59082 14.82116 10.45544 -0.010386 -0.006132 0.003963
3.69839 13.30179 17.06784 -0.021915 -0.004312 -0.020259
11.47117 5.48611 5.17717 0.005243 -0.012556 -0.002879
11.79691 5.72105 12.45882 -0.007622 0.022188 -0.004296
8.90446 3.08805 16.63585 -0.002521 0.009176 -0.001108
9.62261 10.79963 6.32588 0.007305 -0.016320 -0.020558
5.29528 6.93816 8.32948 0.012742 -0.001050 -0.015483
7.29810 7.27073 15.08609 -0.024025 -0.006061 0.017420
6.03338 12.75657 10.27977 0.011063 0.007256 -0.015756
8.29196 12.63770 14.59194 0.015638 0.013069 0.021075
15.12548 0.64644 5.33689 0.007315 -0.032897 0.011870
16.31637 2.76429 2.37463 -0.017579 -0.007060 0.015935
15.12762 2.45557 9.43024 -0.015647 0.003352 -0.018801
11.59742 3.11413 7.43525 0.007146 -0.012167 0.003489
12.11266 0.48261 10.77684 -0.008226 0.019976 -0.003637
14.35862 5.94465 13.77131 0.007451 -0.009298 -0.006133
13.21873 16.40353 15.35689 0.013332 -0.004162 -0.007849
15.04008 8.97177 12.08267 -0.002878 -0.022923 -0.004918
10.81409 12.31850 0.53208 -0.003674 0.017364 -0.007041
16.47992 14.48471 4.85836 -0.011700 0.012164 0.011657
13.72412 14.77214 1.46222 -0.003486 0.001644 -0.000163
0.21839 14.62575 14.29028 -0.002985 0.008763 -0.007233
6.49270 4.17427 7.20021 0.013085 0.000579 -0.034831
7.38359 3.21984 6.01551 -0.005874 -0.001783 0.000705
7.49790 4.98019 5.98500 0.005312 0.009199 0.005253
3.58202 3.11770 15.10786 -0.009369 0.021972 0.012610
2.48990 2.01601 14.22212 0.038687 0.001357 0.012895
3.53645 1.38973 15.52090 -0.003259 -0.004634 -0.000394
3.34722 7.01109 16.30158 0.000392 0.001946 -0.011642
2.51574 6.41402 14.83095 0.033108 0.001702 0.014569
3.56662 5.33197 15.78735 -0.006684 -0.011903 0.002309
5.16613 8.86203 16.18683 -0.001652 0.000275 -0.004170
4.92325 10.60969 16.36866 0.002075 0.005737 0.004531
3.63007 9.58788 15.68548 0.042006 0.002852 -0.005487
0.39093 16.13459 6.39497 0.024571 0.004213 0.000724
2.07374 16.57726 6.74922 0.000584 0.021555 -0.011220
1.70356 15.21487 5.66399 -0.000919 0.001273 0.012088
6.23429 7.38681 3.55209 0.001281 0.024632 0.007836
7.08606 6.70215 4.94832 0.001004 0.011551 -0.017459
7.99157 7.37187 3.57957 -0.001716 0.022530 0.007439
6.97160 9.63174 16.14723 -0.005973 -0.037997 0.001340
7.77845 10.45280 14.77880 -0.001634 -0.012601 0.010246
8.64043 10.13988 16.28035 -0.008333 -0.017435 -0.003714
7.24065 14.71432 1.20758 0.003452 0.020561 0.014921
6.73127 16.41880 0.98850 0.007126 0.007671 0.012441
8.46344 16.03595 1.32125 -0.025419 0.003713 0.007743
16.18958 15.83103 7.68042 0.003882 -0.037767 0.001676
15.68419 16.60827 9.17047 0.000451 -0.009974 -0.006551
14.52376 16.41273 7.84024 0.012910 -0.012897 0.001153
12.24487 4.38553 2.49446 0.006991 0.000201 -0.003935
13.63994 5.51011 2.38420 -0.010085 0.029583 0.004980
12.65170 5.15273 0.93738 0.001026 0.010362 0.015811
16.97642 15.65004 16.79464 -0.026081 -0.005496 0.003851
15.30513 15.01921 16.85756 0.000095 -0.026675 0.013538
15.75114 16.42820 0.64923 -0.002188 -0.002202 -0.015420
14.28118 2.02903 12.57644 -0.008881 -0.014266 0.010347
13.45455 3.07961 13.75339 0.000351 0.001085 -0.009430
12.50222 1.90247 12.82562 0.007917 -0.012777 0.004014
0.94281 7.50535 4.64672 0.008843 0.033928 -0.008497
1.39647 6.04885 3.73265 -0.012589 -0.001545 0.012680
16.94692 6.79179 3.48594 0.016501 0.003703 0.015993
14.57868 9.85838 4.13030 0.015085 -0.000175 0.011945
15.36782 8.31720 4.53380 -0.011739 -0.033874 -0.006098
14.61936 9.28935 5.81421 0.019564 0.000901 -0.026394
11.35991 14.30880 10.25205 -0.004827 0.034268 -0.006779
10.39481 12.84810 10.09477 0.010823 0.004447 0.005827
10.44529 13.68962 11.64027 0.017250 0.008620 -0.030926
15.70176 13.85190 2.26477 -0.006785 0.007403 0.007744
16.04981 12.24627 2.93451 -0.015310 0.000177 -0.007669
14.59860 12.48684 1.95024 0.015785 0.003073 0.017776
13.41880 14.34118 12.71542 -0.008856 -0.002900 -0.001564
13.03203 16.05048 12.96961 -0.001287 0.005626 -0.009514
11.79947 14.95377 12.34906 0.044881 0.008310 -0.001346
3.47231 11.59034 6.30210 0.011363 -0.011030 0.002772
5.24664 11.53774 6.11633 -0.005339 -0.014813 0.004646
4.50594 11.39709 7.73404 0.002020 -0.038271 0.005432
9.17927 8.02335 9.42143 -0.024669 0.000874 -0.011697
8.09680 9.15581 8.58204 0.000908 0.040302 0.005916
7.49702 8.18572 9.94969 0.011030 0.004627 -0.018929
13.35756 16.36187 4.04150 -0.001456 0.000005 -0.015391
14.23798 16.94091 2.61564 -0.036759 -0.002316 0.012505
12.98394 0.90654 3.38309 0.004449 0.025551 0.003509
13.68580 3.93163 6.20158 0.001096 -0.001096 -0.028131
13.68664 4.73798 4.63193 -0.010198 0.016267 0.005555
12.90024 3.15068 4.80200 0.006383 -0.004321 0.003979
15.82205 6.65287 7.02338 0.007827 0.036399 0.047101
11.01186 6.29694 8.15357 0.017137 0.004715 -0.010937
0.67672 9.18534 8.95390 -0.005096 0.019008 0.004898
16.12394 11.80468 11.10659 -0.004740 0.016574 -0.047788
10.12373 9.12342 13.40983 -0.007134 -0.212425 -0.082923
9.13563 6.40544 16.41397 0.033492 -0.046284 -0.075482
15.03560 6.88694 0.63789 0.057075 -0.033744 -0.016939
10.67296 7.67777 15.43767 0.017419 -0.003021 0.003097
12.04879 7.05267 14.47312 -0.025455 -0.006565 0.035827
10.89263 5.91584 15.20346 -0.012492 -0.026149 -0.009347
-----------------------------------------------------------------------------------
total drift: 0.027344 -0.043188 0.061738
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.7694430193 eV
energy without entropy= -2279.7932355599 energy(sigma->0) = -2279.77737387
d Force = 0.2103127E-03[-0.470E-04, 0.468E-03] d Energy = 0.2302426E-03-0.199E-04
d Force =-0.4726973E+01[-0.473E+01,-0.473E+01] d Ewald =-0.4726972E+01-0.847E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 6 -------------------------------------------
--------------------------------------- Iteration 6( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.4146881E-02 (-0.1431070E+00)
number of electron 1204.0000489 magnetization
augmentation part 54.0464675 magnetization
free energy = -0.227977359175E+04 energy without entropy= -0.227979731864E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2550524E-02 (-0.3398073E-02)
number of electron 1204.0000489 magnetization
augmentation part 54.0500674 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9068
0.9068
free energy = -0.227977614228E+04 energy without entropy= -0.227979991772E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.3833748E-03 (-0.1093582E-03)
number of electron 1204.0000489 magnetization
augmentation part 54.0500248 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2908
1.1162 1.4653
free energy = -0.227977575890E+04 energy without entropy= -0.227979952464E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.1197386E-03 (-0.6062998E-04)
number of electron 1204.0000489 magnetization
augmentation part 54.0482142 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2766
1.9047 0.9625 0.9625
free energy = -0.227977563916E+04 energy without entropy= -0.227979940054E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1230786E-05 (-0.1157779E-04)
number of electron 1204.0000489 magnetization
augmentation part 54.0488214 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3238
2.2941 1.0758 1.0758 0.8493
free energy = -0.227977564040E+04 energy without entropy= -0.227979940731E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.1737644E-06 (-0.4594073E-05)
number of electron 1204.0000489 magnetization
augmentation part 54.0488214 magnetization
free energy = -0.227977564022E+04 energy without entropy= -0.227979940916E+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 -89.4622 2 -89.9338 3 -90.2642 4 -88.6331 5 -89.6031
6 -88.8563 7 -89.9780 8 -89.2189 9 -89.2123 10 -88.7983
11 -89.0140 12 -88.8365 13 -89.3800 14 -88.6928 15 -88.5406
16 -89.8363 17 -89.8775 18 -90.1009 19 -90.9729 20 -89.5707
21 -88.6122 22 -89.4447 23 -88.9646 24 -88.1658 25 -90.0851
26 -89.0149 27 -89.2498 28 -90.0190 29 -89.0628 30 -89.1335
31 -87.6465 32 -89.1038 33 -89.2938 34 -89.1353 35 -89.9750
36 -88.8114 37 -88.5062 38 -89.2502 39 -87.9378 40 -90.6135
41 -91.3368 42 -90.9137 43 -90.0752 44 -88.9504 45 -89.8228
46 -89.1476 47 -90.0795 48 -88.5174 49 -90.4549 50 -89.1087
51 -88.8476 52 -89.2897 53 -88.5256 54 -89.3339 55 -89.4263
56 -89.2440 57 -89.1977 58 -88.9385 59 -88.9959 60 -89.3704
61 -89.4291 62 -89.4355 63 -89.6772 64 -89.7424 65 -88.0492
66 -90.3813 67 -90.1747 68 -89.2598 69 -89.7878 70 -54.0075
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91 -52.7799 92 -53.3430 93 -51.8570 94 -53.3427 95 -54.1721
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101 -54.3688 102 -53.0961 103 -53.0469 104 -53.1131 105 -53.3292
106 -53.3074 107 -52.5463 108 -52.8566 109 -52.6999 110 -52.5040
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116 -53.7008 117 -53.1569 118 -52.6291 119 -53.3278 120 -52.8441
121 -52.7627 122 -53.1352 123 -52.6176 124 -53.0842 125 -52.6009
126 -53.5764 127 -53.3638 128 -54.0418 129 -75.2708 130 -75.0154
131 -75.2819 132 -75.3971 133 -75.0340 134 -75.3410 135 -74.8850
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141 -75.5442 142 -75.5302 143 -74.5953 144 -75.6499 145 -75.9397
146 -75.6308 147 -75.9414 148 -77.2553 149 -76.0757 150 -75.5190
151 -75.4969 152 -75.2986 153 -75.0916 154 -75.1893 155 -75.5276
156 -75.5147 157 -75.2590 158 -75.6123 159 -75.5563 160 -75.3989
161 -74.3550 162 -75.1314 163 -71.5052 164 -74.4140 165 -74.9662
166 -74.9576 167 -75.2985 168 -74.8099 169 -75.3819 170 -74.9980
171 -75.2272 172 -74.8647 173 -75.2292 174 -74.8854 175 -75.1187
176 -75.0920 177 -74.6450 178 -73.5181 179 -76.0320 180 -75.9740
181 -76.0820 182 -77.2299 183 -75.6224 184 -75.5128 185 -75.1501
186 -75.3663 187 -75.0512 188 -75.3611 189 -74.1513 190 -75.8079
191 -76.4702 192 -75.6894 193 -74.8605 194 -75.4839 195 -75.0034
196 -75.3848 197 -75.4431 198 -75.3779 199 -75.4644 200 -75.3401
201 -75.2502 202 -75.0964 203 -75.4478 204 -75.3892 205 -75.4096
206 -75.3357 207 -75.1423 208 -75.6027 209 -75.5670 210 -75.3500
211 -75.3909 212 -75.4890 213 -75.3469 214 -75.3075 215 -75.5063
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376 -38.9070 377 -39.7024 378 -36.3056 379 -36.4645 380 -36.1771
E-fermi : 0.8183 XC(G=0): -7.2193 alpha+bet : -6.6907
Fermi energy: 0.8183324425
k-point 1 : 0.0000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1014.70409 1014.70409 1014.70409
Ewald -5293.45590 -8352.44872 -4992.41728 648.87553 -1709.03496 958.27052
Hartree 12920.92983 10473.24064 12463.84970 415.28997 -1712.34560 465.23100
E(xc) -4968.08545 -4969.92358 -4966.84517 1.46355 0.60857 1.37569
Local -22585.21971-17128.81210-22349.49051 -1030.24673 3473.78498 -1348.49810
n-local -575.71646 -581.78533 -539.07586 -12.35346 -3.86830 6.88934
augment 254.38071 257.01004 245.52307 0.64467 -2.24809 -5.08604
Kinetic 19036.88367 19140.23691 18898.36345 -20.17139 -37.33164 -104.86442
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -195.5792205 -147.7780546 -225.3884996 3.5021360 9.5649585 -26.6820198
in kB -62.4335226 -47.1742575 -71.9493510 1.1179648 3.0533615 -8.5175331
external PRESSURE = -60.5190437 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5018.98
direct lattice vectors reciprocal lattice vectors
17.150000000 0.000000000 0.000000000 0.058309038 0.000000000 0.000000000
0.000000000 17.064250000 0.000000000 0.000000000 0.058602048 0.000000000
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length of vectors
17.150000000 17.064250000 17.150000000 0.058309038 0.058602048 0.058309038
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
-.193E+02 0.127E+02 0.246E+02 0.888E-13 -.232E-11 -.173E-11 0.193E+02 -.128E+02 -.245E+02 0.706E-02 0.181E-01 -.124E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68373 1.47090 17.06899 0.001596 0.023444 -0.002575
4.51116 1.46580 6.59417 -0.000888 -0.026234 -0.034615
16.87481 4.69899 0.68731 0.008616 -0.003294 0.002208
5.33663 4.10246 5.05260 0.011486 -0.022918 0.006900
1.70221 1.80425 9.00157 -0.021878 0.016691 0.038688
4.82077 1.78703 13.46020 -0.008223 0.007493 -0.012076
1.63809 4.64838 10.61611 0.008156 -0.000051 -0.020638
4.62639 4.59541 11.98896 0.005387 0.009556 0.031169
0.30598 7.85055 17.00112 -0.020503 -0.006197 0.011279
4.34586 7.09724 6.15257 -0.008458 0.017668 -0.021663
1.16463 10.17959 2.23047 0.009940 -0.003570 -0.008248
4.20768 9.44449 3.75668 0.005782 0.010198 0.013481
1.47980 6.41283 7.93664 -0.011277 0.004911 0.010410
4.95439 6.80061 14.43118 -0.017450 -0.006127 -0.021456
5.08028 9.92964 13.85934 -0.008373 -0.023612 0.006600
1.38443 13.18392 0.04975 0.001837 0.006770 0.008543
4.49337 13.70715 7.05655 -0.004255 -0.014425 -0.017412
1.68714 15.80384 2.19791 -0.004107 0.000590 -0.009457
4.13429 15.90049 4.64759 -0.007627 -0.009622 0.007545
1.47652 14.51859 7.97881 -0.008516 0.021511 0.008508
4.43266 12.95789 14.78978 -0.006313 -0.002073 -0.000847
1.61064 16.10094 10.72740 -0.006681 -0.008217 -0.003987
4.64769 15.77787 12.37491 -0.014094 0.008742 0.003581
6.90496 2.09304 15.69955 0.002993 -0.003307 0.021518
9.98469 1.58880 6.54392 -0.002593 -0.010365 -0.023655
7.06157 5.20398 2.94203 -0.008757 0.014971 -0.012910
9.74940 4.03625 4.27466 -0.005706 -0.004878 0.005078
7.27075 1.44532 8.42916 -0.005724 -0.014527 0.015978
9.87807 2.03178 14.62596 -0.019178 0.002275 -0.019016
7.52151 4.31638 9.99934 0.007217 -0.005587 -0.024982
9.80397 4.35606 12.43798 0.020006 -0.010480 0.024078
7.22719 6.96325 0.32412 -0.009648 -0.006275 0.045719
9.98855 7.30937 5.66113 0.005889 0.028036 -0.003756
6.99010 9.84160 2.01914 -0.002123 -0.038246 -0.015055
9.74381 10.12487 3.88890 -0.015588 -0.010136 0.012230
7.64995 6.82122 7.89864 0.011378 0.024779 0.025989
7.63952 11.11749 11.31994 0.025635 0.001068 -0.002652
10.27007 11.31196 12.86554 0.007336 0.051216 -0.029767
7.18919 12.12920 16.60746 0.000626 0.002491 0.020631
10.24604 13.17502 6.58967 0.010432 0.020651 -0.015485
7.11717 15.88919 3.33027 0.000946 0.005483 -0.019425
9.98894 15.90190 4.69519 0.018018 -0.010207 0.006358
7.47279 13.57138 8.61641 0.005184 -0.002084 0.015342
10.23308 13.71954 14.77861 0.018498 -0.005141 -0.036381
7.35877 16.05719 10.60770 -0.001379 -0.016980 -0.018860
9.58607 16.42439 13.01525 0.000185 0.002782 0.014206
12.33839 1.14771 16.71723 0.011248 -0.009075 0.010309
15.97020 1.30786 7.52851 -0.015339 -0.018321 0.003357
14.07398 3.23907 1.48793 -0.003921 0.013093 0.003700
15.38371 2.97438 4.65187 0.003887 -0.005762 0.006221
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14.52350 16.41198 7.84010 0.026912 -0.011624 0.004978
12.24455 4.38506 2.49469 0.015826 0.009510 -0.008873
13.63973 5.51201 2.38460 -0.019950 0.015806 0.000032
12.65139 5.15363 0.93740 0.003834 0.005730 0.024146
16.97648 15.64941 16.79469 -0.026538 -0.004571 0.007511
15.30500 15.01722 16.85818 0.015165 0.006758 0.012301
15.75095 16.42877 0.64905 -0.000217 -0.009702 -0.016373
14.28142 2.02772 12.57671 -0.012253 -0.009533 0.014029
13.45465 3.08032 13.75356 -0.001056 -0.011325 -0.018677
12.50209 1.90114 12.82579 0.015354 -0.003384 0.006620
0.94320 7.50750 4.64646 0.008375 0.018591 -0.015354
1.39648 6.04793 3.73285 -0.014595 0.010600 0.014161
16.94685 6.79213 3.48603 0.021302 0.005918 0.014590
14.57882 9.85926 4.13027 0.014064 -0.010245 0.010130
15.36742 8.31535 4.53362 -0.018611 -0.022597 -0.006626
14.61962 9.28949 5.81410 0.015161 -0.003599 -0.026527
11.35979 14.31121 10.25166 -0.016172 -0.001435 0.005021
10.39495 12.84749 10.09471 0.006302 0.016093 0.004366
10.44532 13.69046 11.64012 0.012566 0.005544 -0.027035
15.70157 13.85314 2.26502 -0.003743 -0.001796 0.004761
16.04956 12.24535 2.93440 -0.005461 0.003036 -0.010457
14.59861 12.48623 1.95038 0.017084 0.006739 0.010917
13.41853 14.34020 12.71543 -0.007748 0.003225 0.005353
13.03200 16.05164 12.96935 -0.000637 0.000269 -0.000657
11.80002 14.95371 12.34900 0.020022 0.004238 0.004263
3.47208 11.58952 6.30179 0.026912 -0.005266 0.011429
5.24711 11.53667 6.11595 -0.017683 -0.008971 0.015387
4.50607 11.39505 7.73454 0.000497 -0.026612 -0.014292
9.17905 8.02301 9.42128 -0.030550 0.007833 -0.014903
8.09681 9.15813 8.58229 0.002100 0.018541 0.012790
7.49692 8.18579 9.94971 0.014342 0.008490 -0.024496
13.35766 16.36106 4.04128 -0.002736 0.010719 -0.015426
14.23753 16.94064 2.61549 -0.026257 0.002488 0.011426
12.98410 0.90817 3.38310 0.009460 0.014743 0.006931
13.68583 3.93177 6.20158 -0.003430 0.001017 -0.023184
13.68632 4.73927 4.63217 -0.017277 0.016212 0.002523
12.90001 3.14962 4.80205 0.008733 0.010084 0.005717
15.82208 6.65401 7.02468 -0.001684 -0.007160 -0.014327
11.01197 6.29614 8.15351 0.017977 0.013127 -0.010464
0.67667 9.18705 8.95415 -0.015079 -0.003884 0.006980
16.12389 11.80505 11.10546 0.008160 -0.010198 0.032796
10.12342 9.11809 13.40856 -0.001795 0.147837 0.090562
9.13653 6.40442 16.41232 -0.008112 0.019924 0.033358
15.03717 6.88612 0.63761 -0.015593 0.017465 0.014120
10.67340 7.67882 15.43780 0.014185 -0.014283 0.004299
12.04871 7.05283 14.47363 -0.022378 -0.008033 0.023690
10.89221 5.91418 15.20297 -0.007695 0.005810 -0.011210
-----------------------------------------------------------------------------------
total drift: 0.026129 -0.041030 0.077651
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.7756402218 eV
energy without entropy= -2279.7994091583 energy(sigma->0) = -2279.78356320
d Force = 0.6242560E-02[ 0.278E-03, 0.122E-01] d Energy = 0.6197202E-02 0.454E-04
d Force = 0.2394079E+02[ 0.239E+02, 0.240E+02] d Ewald = 0.2394077E+02 0.208E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.006197 1 .order -0.006243 -0.012207 -0.000278
(g-gl).g = 0.219E-01 g.g = 0.222E-01 gl.gl = 0.244E-01
g(Force) = 0.222E-01 g(Stress)= 0.000E+00 ortho = 0.389E-03
gamma = 0.89871
trial = 0.54066
opt step = 0.55358 (harmonic = 0.55328) maximal distance =0.00319157
next E = -2279.775644 (d E = -0.00620)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 7 -------------------------------------------
--------------------------------------- Iteration 7( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.4921865E-05 (-0.8912307E-04)
number of electron 1204.0000489 magnetization
augmentation part 54.0486041 magnetization
free energy = -0.227977564532E+04 energy without entropy= -0.227979941439E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.1180524E-05 (-0.2511617E-05)
number of electron 1204.0000489 magnetization
augmentation part 54.0486041 magnetization
free energy = -0.227977564650E+04 energy without entropy= -0.227979941709E+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 -89.4621 2 -89.9337 3 -90.2641 4 -88.6327 5 -89.6029
6 -88.8559 7 -89.9778 8 -89.2187 9 -89.2122 10 -88.7981
11 -89.0140 12 -88.8364 13 -89.3797 14 -88.6925 15 -88.5406
16 -89.8364 17 -89.8773 18 -90.1009 19 -90.9727 20 -89.5705
21 -88.6123 22 -89.4445 23 -88.9645 24 -88.1654 25 -90.0851
26 -89.0146 27 -89.2496 28 -90.0189 29 -89.0628 30 -89.1334
31 -87.6465 32 -89.1036 33 -89.2937 34 -89.1351 35 -89.9752
36 -88.8113 37 -88.5062 38 -89.2504 39 -87.9376 40 -90.6136
41 -91.3366 42 -90.9136 43 -90.0753 44 -88.9504 45 -89.8228
46 -89.1476 47 -90.0794 48 -88.5171 49 -90.4547 50 -89.1085
51 -88.8477 52 -89.2895 53 -88.5255 54 -89.3340 55 -89.4263
56 -89.2438 57 -89.1977 58 -88.9384 59 -88.9959 60 -89.3702
61 -89.4290 62 -89.4355 63 -89.6771 64 -89.7423 65 -88.0490
66 -90.3813 67 -90.1747 68 -89.2596 69 -89.7878 70 -54.0075
71 -54.2149 72 -52.8052 73 -53.4009 74 -52.8336 75 -53.2869
76 -53.0565 77 -53.0435 78 -54.7248 79 -52.6940 80 -52.9324
81 -53.3349 82 -53.1975 83 -52.8637 84 -52.8088 85 -53.0651
86 -53.1582 87 -52.2183 88 -52.4487 89 -53.6273 90 -53.0660
91 -52.7800 92 -53.3431 93 -51.8572 94 -53.3426 95 -54.1720
96 -52.8355 97 -53.3934 98 -53.0668 99 -53.3273 100 -53.2379
101 -54.3687 102 -53.0960 103 -53.0469 104 -53.1128 105 -53.3293
106 -53.3073 107 -52.5460 108 -52.8563 109 -52.6997 110 -52.5039
111 -53.1045 112 -52.3825 113 -51.5573 114 -54.4882 115 -52.8002
116 -53.7005 117 -53.1565 118 -52.6288 119 -53.3275 120 -52.8440
121 -52.7624 122 -53.1351 123 -52.6176 124 -53.0839 125 -52.6008
126 -53.5763 127 -53.3636 128 -54.0418 129 -75.2703 130 -75.0149
131 -75.2820 132 -75.3971 133 -75.0337 134 -75.3409 135 -74.8848
136 -75.2122 137 -75.6770 138 -76.4897 139 -75.1508 140 -74.9149
141 -75.5435 142 -75.5299 143 -74.5952 144 -75.6498 145 -75.9396
146 -75.6308 147 -75.9410 148 -77.2552 149 -76.0755 150 -75.5192
151 -75.4967 152 -75.2982 153 -75.0917 154 -75.1892 155 -75.5276
156 -75.5145 157 -75.2588 158 -75.6126 159 -75.5563 160 -75.3987
161 -74.3553 162 -75.1314 163 -71.5058 164 -74.4144 165 -74.9667
166 -74.9566 167 -75.2983 168 -74.8102 169 -75.3821 170 -74.9980
171 -75.2276 172 -74.8647 173 -75.2274 174 -74.8858 175 -75.1181
176 -75.0926 177 -74.6446 178 -73.5182 179 -76.0320 180 -75.9741
181 -76.0821 182 -77.2299 183 -75.6226 184 -75.5129 185 -75.1501
186 -75.3657 187 -75.0507 188 -75.3617 189 -74.1515 190 -75.8074
191 -76.4705 192 -75.6891 193 -74.8605 194 -75.4835 195 -75.0033
196 -75.3849 197 -75.4427 198 -75.3782 199 -75.4647 200 -75.3403
201 -75.2503 202 -75.0961 203 -75.4473 204 -75.3889 205 -75.4101
206 -75.3362 207 -75.1422 208 -75.6029 209 -75.5674 210 -75.3486
211 -75.3913 212 -75.4884 213 -75.3469 214 -75.3075 215 -75.5063
216 -75.1420 217 -36.7564 218 -35.7995 219 -35.1257 220 -36.9471
221 -35.7411 222 -37.0439 223 -35.1306 224 -35.0215 225 -35.4280
226 -34.8827 227 -33.9590 228 -35.2631 229 -37.6219 230 -35.1986
231 -35.4023 232 -35.3951 233 -36.6281 234 -36.6160 235 -35.5814
236 -35.9852 237 -35.3866 238 -37.6412 239 -37.9646 240 -36.9033
241 -37.1684 242 -36.7102 243 -37.0627 244 -37.0042 245 -37.0117
246 -36.5605 247 -36.7711 248 -37.1981 249 -37.0688 250 -36.5483
251 -36.8770 252 -36.8970 253 -37.0620 254 -36.1659 255 -36.1191
256 -36.8570 257 -36.9866 258 -36.4448 259 -37.1121 260 -36.0625
261 -37.3120 262 -38.0662 263 -36.8403 264 -37.2200 265 -36.9598
266 -37.0925 267 -37.1314 268 -36.9852 269 -36.8117 270 -37.1925
271 -37.2795 272 -36.9235 273 -37.7174 274 -37.9169 275 -36.9468
276 -37.1742 277 -36.8100 278 -37.2045 279 -36.9309 280 -37.0302
281 -36.4824 282 -36.5850 283 -37.2223 284 -37.0618 285 -36.7251
286 -36.7910 287 -36.8007 288 -37.0881 289 -36.1490 290 -36.5910
291 -36.8738 292 -36.9795 293 -36.3380 294 -37.0363 295 -36.0846
296 -37.3774 297 -38.2061 298 -36.8752 299 -37.1008 300 -36.8965
301 -37.1034 302 -37.2487 303 -36.9892 304 -36.9779 305 -37.1440
306 -37.3853 307 -37.1373 308 -36.5447 309 -36.5268 310 -36.6394
311 -36.7602 312 -36.6925 313 -36.7786 314 -36.5746 315 -36.5853
316 -36.6411 317 -36.3035 318 -36.1653 319 -36.4740 320 -37.0253
321 -36.9338 322 -37.1106 323 -36.3072 324 -36.4131 325 -36.3768
326 -35.5225 327 -35.5022 328 -35.4895 329 -37.6363 330 -38.0249
331 -37.9878 332 -36.8263 333 -36.6789 334 -36.7981 335 -37.5329
336 -37.4025 337 -37.1437 338 -37.1086 339 -37.1122 340 -37.2736
341 -36.4691 342 -36.5577 343 -36.4313 344 -37.1409 345 -37.1870
346 -37.2206 347 -36.6244 348 -36.6509 349 -36.5972 350 -36.6583
351 -36.5648 352 -36.5108 353 -36.9811 354 -36.9214 355 -36.8916
356 -36.5040 357 -36.6043 358 -36.4563 359 -36.8131 360 -36.8329
361 -36.9745 362 -36.3992 363 -36.4998 364 -36.4747 365 -37.3695
366 -37.5745 367 -37.5087 368 -37.1079 369 -37.1826 370 -37.2957
371 -39.1728 372 -36.6763 373 -36.9809 374 -39.7184 375 -39.4818
376 -38.9058 377 -39.7017 378 -36.3060 379 -36.4650 380 -36.1774
E-fermi : 0.8181 XC(G=0): -7.2193 alpha+bet : -6.6907
Fermi energy: 0.8181087934
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6266 2.00000
2 -21.1916 2.00000
3 -20.6335 2.00000
4 -20.5061 2.00000
5 -20.4827 2.00000
6 -20.3903 2.00000
7 -20.3109 2.00000
8 -20.2563 2.00000
9 -20.2295 2.00000
10 -20.2001 2.00000
11 -20.1741 2.00000
12 -20.1392 2.00000
13 -20.1190 2.00000
14 -20.0822 2.00000
15 -20.0752 2.00000
16 -20.0591 2.00000
17 -20.0014 2.00000
18 -19.9040 2.00000
19 -19.8573 2.00000
20 -19.8148 2.00000
21 -19.7853 2.00000
22 -19.7599 2.00000
23 -19.7228 2.00000
24 -19.7039 2.00000
25 -19.6801 2.00000
26 -19.6601 2.00000
27 -19.6335 2.00000
28 -19.6234 2.00000
29 -19.6022 2.00000
30 -19.5990 2.00000
31 -19.5657 2.00000
32 -19.5437 2.00000
33 -19.4943 2.00000
34 -19.4570 2.00000
35 -19.4488 2.00000
36 -19.4272 2.00000
37 -19.4033 2.00000
38 -19.3830 2.00000
39 -19.3353 2.00000
40 -19.3169 2.00000
41 -19.2900 2.00000
42 -19.2814 2.00000
43 -19.2670 2.00000
44 -19.2627 2.00000
45 -19.2124 2.00000
46 -19.2076 2.00000
47 -19.1738 2.00000
48 -19.1645 2.00000
49 -19.1572 2.00000
50 -19.1279 2.00000
51 -19.1169 2.00000
52 -19.1024 2.00000
53 -19.0946 2.00000
54 -19.0699 2.00000
55 -19.0460 2.00000
56 -19.0319 2.00000
57 -19.0118 2.00000
58 -19.0031 2.00000
59 -18.9868 2.00000
60 -18.9637 2.00000
61 -18.9452 2.00000
62 -18.9301 2.00000
63 -18.9236 2.00000
64 -18.9203 2.00000
65 -18.8840 2.00000
66 -18.8457 2.00000
67 -18.8388 2.00000
68 -18.8365 2.00000
69 -18.8277 2.00000
70 -18.7774 2.00000
71 -18.7723 2.00000
72 -18.7582 2.00000
73 -18.7464 2.00000
74 -18.7131 2.00000
75 -18.6839 2.00000
76 -18.6442 2.00000
77 -18.6156 2.00000
78 -18.5962 2.00000
79 -18.5937 2.00000
80 -18.5571 2.00000
81 -18.4691 2.00000
82 -18.3380 2.00000
83 -18.3161 2.00000
84 -18.2790 2.00000
85 -18.0316 2.00000
86 -17.9537 2.00000
87 -17.1806 2.00000
88 -15.1203 2.00000
89 -13.6049 2.00000
90 -13.5094 2.00000
91 -13.2211 2.00000
92 -13.0296 2.00000
93 -12.9298 2.00000
94 -12.8359 2.00000
95 -12.7527 2.00000
96 -12.7186 2.00000
97 -12.7125 2.00000
98 -12.6591 2.00000
99 -12.6043 2.00000
100 -12.5473 2.00000
101 -12.5053 2.00000
102 -12.4653 2.00000
103 -12.4426 2.00000
104 -12.4069 2.00000
105 -12.3849 2.00000
106 -12.3582 2.00000
107 -12.3223 2.00000
108 -12.2953 2.00000
109 -12.2700 2.00000
110 -12.2535 2.00000
111 -12.2084 2.00000
112 -12.2025 2.00000
113 -12.1757 2.00000
114 -12.1231 2.00000
115 -12.1177 2.00000
116 -12.0891 2.00000
117 -12.0808 2.00000
118 -12.0454 2.00000
119 -12.0241 2.00000
120 -11.9755 2.00000
121 -11.9595 2.00000
122 -11.9216 2.00000
123 -11.8940 2.00000
124 -11.8881 2.00000
125 -11.8686 2.00000
126 -11.8450 2.00000
127 -11.8241 2.00000
128 -11.8147 2.00000
129 -11.8071 2.00000
130 -11.7786 2.00000
131 -11.7300 2.00000
132 -11.7128 2.00000
133 -11.7022 2.00000
134 -11.6625 2.00000
135 -11.5982 2.00000
136 -11.5809 2.00000
137 -11.5703 2.00000
138 -11.5502 2.00000
139 -11.5052 2.00000
140 -11.4851 2.00000
141 -11.4241 2.00000
142 -11.3941 2.00000
143 -11.3725 2.00000
144 -11.3086 2.00000
145 -11.1412 2.00000
146 -11.0325 2.00000
147 -11.0304 2.00000
148 -10.6113 2.00000
149 -10.4571 2.00000
150 -10.3595 2.00000
151 -10.1216 2.00000
152 -10.0725 2.00000
153 -10.0391 2.00000
154 -9.8612 2.00000
155 -9.8099 2.00000
156 -9.7940 2.00000
157 -9.7543 2.00000
158 -9.6233 2.00000
159 -9.5719 2.00000
160 -9.4605 2.00000
161 -9.4503 2.00000
162 -9.3751 2.00000
163 -9.3538 2.00000
164 -9.3112 2.00000
165 -9.2778 2.00000
166 -9.1727 2.00000
167 -9.1553 2.00000
168 -9.1386 2.00000
169 -9.0479 2.00000
170 -8.9548 2.00000
171 -8.9442 2.00000
172 -8.8956 2.00000
173 -8.8553 2.00000
174 -8.8103 2.00000
175 -8.7758 2.00000
176 -8.7059 2.00000
177 -8.6693 2.00000
178 -8.6236 2.00000
179 -8.5622 2.00000
180 -8.4218 2.00000
181 -8.3760 2.00000
182 -8.3043 2.00000
183 -8.2526 2.00000
184 -8.1926 2.00000
185 -8.1574 2.00000
186 -8.1460 2.00000
187 -8.0714 2.00000
188 -8.0550 2.00000
189 -8.0044 2.00000
190 -7.9542 2.00000
191 -7.9329 2.00000
192 -7.8886 2.00000
193 -7.8124 2.00000
194 -7.7535 2.00000
195 -7.7133 2.00000
196 -7.6773 2.00000
197 -7.6352 2.00000
198 -7.6051 2.00000
199 -7.5599 2.00000
200 -7.5424 2.00000
201 -7.5133 2.00000
202 -7.4884 2.00000
203 -7.4537 2.00000
204 -7.4070 2.00000
205 -7.3826 2.00000
206 -7.3124 2.00000
207 -7.3095 2.00000
208 -7.2650 2.00000
209 -7.2377 2.00000
210 -7.2192 2.00000
211 -7.1782 2.00000
212 -7.1587 2.00000
213 -7.1148 2.00000
214 -7.0931 2.00000
215 -7.0642 2.00000
216 -7.0280 2.00000
217 -6.9968 2.00000
218 -6.9642 2.00000
219 -6.9354 2.00000
220 -6.8995 2.00000
221 -6.8596 2.00000
222 -6.7841 2.00000
223 -6.7563 2.00000
224 -6.7224 2.00000
225 -6.6784 2.00000
226 -6.6654 2.00000
227 -6.6556 2.00000
228 -6.6378 2.00000
229 -6.6204 2.00000
230 -6.5803 2.00000
231 -6.5600 2.00000
232 -6.5117 2.00000
233 -6.4697 2.00000
234 -6.4484 2.00000
235 -6.3806 2.00000
236 -6.3264 2.00000
237 -6.2929 2.00000
238 -6.2668 2.00000
239 -6.2012 2.00000
240 -6.1461 2.00000
241 -6.1305 2.00000
242 -6.1006 2.00000
243 -6.0731 2.00000
244 -6.0444 2.00000
245 -6.0224 2.00000
246 -6.0138 2.00000
247 -5.9856 2.00000
248 -5.9820 2.00000
249 -5.9442 2.00000
250 -5.8865 2.00000
251 -5.8651 2.00000
252 -5.8320 2.00000
253 -5.8024 2.00000
254 -5.7625 2.00000
255 -5.7545 2.00000
256 -5.7332 2.00000
257 -5.7161 2.00000
258 -5.7107 2.00000
259 -5.6950 2.00000
260 -5.6870 2.00000
261 -5.6679 2.00000
262 -5.6381 2.00000
263 -5.6201 2.00000
264 -5.6016 2.00000
265 -5.5839 2.00000
266 -5.5562 2.00000
267 -5.5516 2.00000
268 -5.5196 2.00000
269 -5.5052 2.00000
270 -5.4897 2.00000
271 -5.4728 2.00000
272 -5.4594 2.00000
273 -5.4364 2.00000
274 -5.4263 2.00000
275 -5.4145 2.00000
276 -5.4051 2.00000
277 -5.3859 2.00000
278 -5.3797 2.00000
279 -5.3671 2.00000
280 -5.3387 2.00000
281 -5.3252 2.00000
282 -5.2971 2.00000
283 -5.2826 2.00000
284 -5.2679 2.00000
285 -5.2650 2.00000
286 -5.2516 2.00000
287 -5.2370 2.00000
288 -5.2184 2.00000
289 -5.2098 2.00000
290 -5.1950 2.00000
291 -5.1830 2.00000
292 -5.1659 2.00000
293 -5.1609 2.00000
294 -5.1532 2.00000
295 -5.1337 2.00000
296 -5.1276 2.00000
297 -5.1160 2.00000
298 -5.0972 2.00000
299 -5.0779 2.00000
300 -5.0656 2.00000
301 -5.0537 2.00000
302 -5.0496 2.00000
303 -5.0356 2.00000
304 -5.0268 2.00000
305 -5.0093 2.00000
306 -4.9987 2.00000
307 -4.9803 2.00000
308 -4.9733 2.00000
309 -4.9576 2.00000
310 -4.9356 2.00000
311 -4.9265 2.00000
312 -4.9067 2.00000
313 -4.9038 2.00000
314 -4.8948 2.00000
315 -4.8727 2.00000
316 -4.8662 2.00000
317 -4.8597 2.00000
318 -4.8444 2.00000
319 -4.8304 2.00000
320 -4.8146 2.00000
321 -4.8061 2.00000
322 -4.7964 2.00000
323 -4.7898 2.00000
324 -4.7858 2.00000
325 -4.7692 2.00000
326 -4.7558 2.00000
327 -4.7444 2.00000
328 -4.7276 2.00000
329 -4.7190 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1014.70409 1014.70409 1014.70409
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Hartree 12920.65018 10473.09502 12463.65395 415.27606 -1712.25993 465.25704
E(xc) -4968.07470 -4969.91312 -4966.83459 1.46342 0.60889 1.37569
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n-local -575.73829 -581.78093 -539.09306 -12.35136 -3.87031 6.88908
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Kinetic 19036.83870 19140.10226 18898.31759 -20.17245 -37.33040 -104.86224
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -195.6538670 -147.8759480 -225.4568744 3.5031796 9.5512254 -26.6823187
in kB -62.4573516 -47.2055074 -71.9711779 1.1182980 3.0489775 -8.5176285
external PRESSURE = -60.5446790 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5018.98
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-.207E+02 -.301E+01 0.598E+02 0.238E+02 0.391E+01 -.643E+02 -.309E+01 -.906E+00 0.446E+01 -.225E-03 0.137E-03 -.126E-03
0.187E+02 0.427E+02 0.996E+01 -.215E+02 -.477E+02 -.110E+02 0.282E+01 0.497E+01 0.103E+01 0.198E-03 0.347E-03 -.307E-03
-----------------------------------------------------------------------------------------------
-.193E+02 0.127E+02 0.246E+02 0.207E-11 -.995E-13 0.565E-12 0.193E+02 -.128E+02 -.245E+02 0.383E-02 -.959E-02 0.132E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68374 1.47088 17.06900 0.001414 0.023769 -0.002702
4.51114 1.46579 6.59416 -0.000688 -0.026288 -0.033962
16.87480 4.69899 0.68731 0.008801 -0.003964 0.002649
5.33663 4.10245 5.05260 0.011944 -0.022757 0.006899
1.70221 1.80425 9.00157 -0.021901 0.016919 0.038340
4.82076 1.78703 13.46019 -0.008203 0.008013 -0.011262
1.63808 4.64839 10.61611 0.008650 -0.000344 -0.020719
4.62639 4.59542 11.98896 0.005301 0.009390 0.031014
0.30599 7.85056 17.00112 -0.020539 -0.006187 0.011336
4.34587 7.09725 6.15257 -0.008603 0.017615 -0.021562
1.16463 10.17959 2.23046 0.009943 -0.003546 -0.008017
4.20767 9.44452 3.75669 0.006181 0.009782 0.013054
1.47980 6.41282 7.93663 -0.011190 0.005009 0.010637
4.95439 6.80062 14.43119 -0.017651 -0.006694 -0.021309
5.08029 9.92965 13.85934 -0.008549 -0.023969 0.006766
1.38444 13.18391 0.04974 0.001762 0.006846 0.008754
4.49338 13.70713 7.05655 -0.004478 -0.013694 -0.017423
1.68714 15.80384 2.19792 -0.003988 0.000721 -0.009361
4.13429 15.90047 4.64759 -0.007652 -0.009367 0.007534
1.47651 14.51858 7.97882 -0.008158 0.021895 0.008604
4.43265 12.95790 14.78978 -0.005999 -0.002230 -0.000688
1.61064 16.10093 10.72740 -0.006649 -0.007885 -0.004106
4.64768 15.77785 12.37492 -0.014069 0.009082 0.003315
6.90498 2.09302 15.69958 0.002478 -0.003119 0.020443
9.98471 1.58881 6.54393 -0.003309 -0.010591 -0.023649
7.06157 5.20397 2.94203 -0.008844 0.014803 -0.013308
9.74941 4.03623 4.27466 -0.006156 -0.004664 0.004947
7.27075 1.44531 8.42917 -0.006249 -0.014595 0.015220
9.87807 2.03177 14.62595 -0.019274 0.002792 -0.018369
7.52151 4.31637 9.99935 0.007031 -0.005307 -0.025351
9.80398 4.35606 12.43798 0.019213 -0.009402 0.025237
7.22719 6.96323 0.32412 -0.010115 -0.006291 0.046032
9.98856 7.30939 5.66113 0.005756 0.027560 -0.003341
6.99010 9.84164 2.01913 -0.002289 -0.039237 -0.014659
9.74381 10.12490 3.88892 -0.015769 -0.010439 0.011687
7.64994 6.82121 7.89865 0.011652 0.025056 0.025546
7.63953 11.11748 11.31992 0.026150 0.001690 -0.001941
10.27007 11.31190 12.86558 0.007881 0.055024 -0.032243
7.18919 12.12921 16.60747 0.000623 0.002717 0.021096
10.24604 13.17501 6.58968 0.010589 0.021014 -0.015437
7.11717 15.88921 3.33027 0.000979 0.005390 -0.019520
9.98894 15.90190 4.69519 0.017895 -0.010000 0.005730
7.47280 13.57139 8.61641 0.004911 -0.002444 0.015066
10.23310 13.71957 14.77862 0.018542 -0.006075 -0.036776
7.35876 16.05718 10.60768 -0.001223 -0.016629 -0.017976
9.58607 16.42440 13.01525 -0.000044 0.002302 0.013754
12.33839 1.14770 16.71723 0.011338 -0.009022 0.010169
15.97018 1.30785 7.52850 -0.014362 -0.017798 0.003393
14.07398 3.23909 1.48793 -0.003741 0.012657 0.003619
15.38370 2.97437 4.65186 0.003978 -0.005612 0.006293
12.91558 1.79001 8.96171 0.000276 0.021699 0.009241
15.45674 0.15300 15.57821 -0.000708 -0.010523 0.006420
13.02713 3.85079 11.43609 -0.004454 -0.007967 -0.007054
15.90069 4.99195 12.26960 0.003951 -0.020502 0.011832
13.26832 7.97918 16.96453 -0.016567 -0.000051 0.005505
16.99859 5.49159 5.57956 0.026741 0.007016 0.001711
12.13607 10.50440 1.54037 -0.001503 -0.014193 -0.018659
16.79893 10.24730 5.16156 -0.009317 -0.009276 0.005636
15.29624 8.13023 14.39392 0.001263 0.004022 0.002016
12.36141 12.07692 11.09749 -0.019774 -0.004363 -0.021563
14.93092 11.21306 12.93661 -0.000418 -0.000211 0.021098
12.63176 13.50599 16.82950 0.000997 -0.005603 0.006869
16.03602 13.00922 6.80162 -0.003793 -0.000220 -0.012965
11.95343 16.18038 2.01898 0.006746 0.010332 -0.000168
14.36059 13.34867 4.30957 -0.008017 -0.009147 -0.001345
13.17696 13.18608 8.48895 0.005737 -0.004942 0.032432
15.66646 13.21552 15.27726 0.005874 -0.016360 -0.012903
13.64001 15.69406 10.68449 -0.005118 -0.023045 0.002136
16.18684 15.87409 12.73815 0.003299 -0.001062 0.024013
1.37059 0.56868 1.55560 0.004520 -0.001104 0.009425
0.91041 3.40198 0.01489 0.003986 -0.006937 0.005106
4.03522 5.40328 5.37676 -0.001267 -0.003486 -0.006197
3.22725 2.13548 7.87247 0.005720 0.006758 0.009116
5.82085 4.99943 10.58414 -0.003192 -0.010317 -0.008875
17.04886 9.07382 1.25564 -0.003133 -0.008708 -0.006350
2.78413 9.16458 2.49405 0.008654 0.013525 -0.010075
2.83236 7.53325 7.26875 -0.011785 0.002030 0.010879
17.14252 8.35298 9.18456 -0.009180 -0.006859 -0.002594
3.98973 11.50052 13.55639 0.000524 0.008717 0.001287
6.44920 10.07286 12.44500 -0.002804 -0.002390 -0.006037
16.95530 8.46675 15.27695 0.007467 -0.010115 -0.011260
1.45472 11.97141 1.55604 0.011090 0.001371 -0.002796
4.82573 14.73274 14.00156 0.004684 0.005527 0.005649
3.14743 15.25308 11.37105 0.001393 -0.006523 -0.005742
3.05166 12.91760 16.24882 0.008794 0.007414 0.009600
10.49456 5.73191 4.71748 0.004794 0.001749 -0.001682
11.52531 4.93690 11.73161 0.012058 0.006005 -0.011349
8.56606 2.91075 15.60199 0.008292 -0.008320 0.014730
10.16082 11.40304 5.56948 0.005507 -0.008230 -0.002192
5.82381 7.24206 7.40050 -0.006941 -0.011669 0.013619
6.51102 6.71733 15.63755 0.001168 0.004552 -0.011902
6.89880 12.19944 9.86597 -0.005239 0.001021 -0.009216
8.82526 12.81891 15.55390 -0.000741 0.005058 -0.012760
15.85350 1.42896 5.61662 -0.000180 -0.002119 -0.018000
15.29937 2.53095 2.73687 0.005089 0.023154 -0.010857
14.67643 2.31303 8.42641 0.018561 -0.009873 -0.000313
11.66069 2.00748 7.42507 0.009592 -0.010589 -0.014693
12.71148 0.12802 9.91485 -0.004583 0.010776 -0.000202
15.40698 6.30249 13.67869 0.002151 -0.011365 0.005761
13.58235 0.36727 15.54756 -0.002991 0.011106 0.001560
11.77111 6.95560 7.69600 -0.002280 -0.002268 0.000997
14.68770 9.34918 13.05881 -0.011691 0.008001 -0.011671
11.79407 11.87632 0.26150 -0.007140 0.001591 -0.004019
15.59915 14.20286 5.45428 0.008650 -0.007710 0.002905
12.65118 14.57287 1.28375 0.009240 0.014751 0.009629
16.40879 14.31200 13.83293 0.003446 0.012826 0.005943
6.81401 4.14482 6.15232 -0.031197 0.006355 0.001057
3.48022 2.10693 14.69316 0.011530 -0.013335 -0.029276
3.44179 6.36282 15.42432 -0.003112 0.016391 -0.016268
4.72669 9.75246 15.72576 -0.014608 0.000962 -0.017499
1.39157 15.73897 6.58039 -0.006332 -0.010355 0.009162
7.10075 6.79607 3.86031 0.002212 -0.007070 -0.001470
7.65926 10.42363 15.86894 0.002503 0.005247 0.004436
7.42163 15.77259 1.54898 0.008447 -0.002834 -0.019889
15.57471 16.63544 8.07602 -0.006376 0.001534 0.004648
13.07902 4.72994 1.85976 -0.005497 -0.000508 0.001537
15.91446 15.92002 16.83277 0.010761 0.012097 -0.008623
13.35604 2.58932 12.77262 0.002930 0.005558 -0.011979
0.56483 6.56088 4.23801 -0.014160 -0.013078 0.006738
15.19877 9.34337 4.87893 0.003136 0.016660 0.011109
11.05545 13.40718 10.77938 0.007213 -0.009243 0.001386
15.24267 12.95477 2.70371 -0.016435 -0.009400 0.014181
12.85651 15.19089 12.30507 0.000610 0.002103 -0.002936
4.42604 11.88963 6.75362 0.005418 -0.017475 -0.001028
8.14844 8.17199 9.06386 -0.001093 -0.011290 0.011639
13.25904 16.94277 3.11468 0.005067 -0.014073 -0.016460
13.75924 3.75853 5.12138 0.007741 -0.014991 0.011089
11.41430 6.86813 15.35812 0.032633 -0.002329 0.012443
4.67256 2.60871 5.41353 0.009397 0.010886 0.001568
5.78582 4.24919 3.44595 0.006288 -0.010080 0.007162
0.36509 1.69323 8.04637 0.014054 0.009117 -0.016397
1.82846 0.51925 10.02986 0.004039 -0.007120 -0.012937
4.78349 2.99792 12.35293 -0.002106 -0.019933 0.001337
1.53197 3.12903 9.99354 -0.000487 -0.001243 -0.007681
4.98970 5.58713 13.26003 0.007180 -0.010543 0.006842
2.99330 4.78934 11.55380 -0.010598 0.017317 0.004672
16.33234 1.39818 16.31792 -0.003386 -0.007291 -0.003396
16.82203 6.23653 0.09672 -0.006217 0.020750 -0.007643
4.33118 8.23236 4.90462 0.000327 0.014683 0.001295
5.63975 9.64730 2.97620 -0.010517 0.023819 0.003800
0.96683 5.32475 6.79614 -0.010316 -0.008151 -0.008401
1.87876 5.66727 9.33721 0.003750 0.015882 -0.001358
4.78908 8.24589 13.58761 0.006638 0.012186 0.017584
0.09526 7.31583 8.20116 0.017407 0.017226 0.004036
4.29532 14.57983 5.61747 -0.001546 -0.029530 0.003622
1.66194 14.68180 0.95235 0.004528 -0.000928 -0.014661
4.09043 0.13421 5.64855 -0.011832 -0.002754 0.010481
5.63104 15.97868 3.84732 -0.010761 0.000922 -0.000998
3.01791 15.82885 3.38447 0.016513 -0.006588 0.001987
3.10130 14.02637 7.95961 0.014908 0.000371 0.004472
0.24669 13.40329 7.69845 0.002782 -0.003464 0.008362
1.13146 15.10674 9.47548 -0.001080 -0.010681 0.009296
4.58474 0.31947 12.76960 -0.007171 0.003555 0.012002
5.93883 15.63930 11.31441 0.008607 -0.023561 -0.007417
17.02862 13.09360 16.34699 0.001975 -0.008218 0.004610
9.67268 2.87382 5.50296 0.004011 0.009342 0.010493
8.40073 4.26851 3.33841 -0.000220 -0.020522 -0.000793
8.64931 1.33886 7.49265 -0.003944 -0.013455 0.010026
5.94406 1.22796 7.42546 -0.000909 -0.015977 -0.002417
7.25225 0.30210 9.61067 -0.010820 -0.001872 0.003951
10.19083 2.85246 13.23497 0.001608 0.021760 -0.005786
7.22332 2.88856 9.17982 -0.009203 0.027262 0.017213
9.18102 5.36955 13.46572 0.000780 0.008609 -0.008707
8.75243 4.09105 11.06296 -0.014912 -0.006726 -0.007044
6.28648 1.78506 14.19821 -0.009620 -0.001120 -0.002666
6.87933 5.64894 1.34604 0.004241 -0.017273 -0.006560
9.85146 8.64949 4.67840 -0.002401 0.000190 0.010332
7.03986 8.38308 1.17197 -0.006703 0.015092 0.005084
10.92275 10.29025 2.69654 0.006484 0.019586 -0.000100
8.29180 10.05452 3.09578 -0.002940 0.030877 -0.000899
8.66866 6.94468 6.58425 0.012225 0.000856 -0.012161
7.88265 5.41231 8.76606 0.004779 0.000875 0.009902
10.14001 9.99543 13.83415 -0.011971 -0.230112 -0.078976
10.87643 12.56238 13.72998 -0.013079 -0.023419 0.003202
11.34418 10.89204 11.66164 -0.011494 0.009830 0.020033
8.81955 11.81779 12.26055 0.042035 -0.010953 0.005828
8.85728 6.89326 0.05681 0.023501 -0.039854 -0.053259
6.88077 11.14785 1.08400 -0.000443 0.029095 -0.002465
10.28499 14.53863 5.57108 0.001310 -0.007686 -0.008207
10.20445 0.20563 5.57471 0.008776 0.009886 0.000450
10.69815 15.94852 3.18470 -0.024691 -0.004557 0.008858
8.31690 15.84965 4.36477 0.004940 -0.004272 0.006626
8.84055 13.30411 7.58714 -0.002121 -0.010526 -0.002622
6.03035 13.95685 7.74462 -0.002427 0.016320 -0.006662
9.79704 15.01850 13.84019 -0.001083 -0.003244 -0.010887
7.84036 14.84963 9.58616 0.010345 -0.000191 0.008612
9.35373 0.52317 14.15387 -0.001160 0.008994 0.008325
8.42094 16.28827 11.84519 -0.004139 0.006438 0.004969
5.80810 12.59095 15.63543 -0.001449 0.010194 0.002376
11.64738 0.18969 0.75894 -0.009171 0.002675 -0.002153
13.23977 2.27510 0.48915 0.004797 -0.004589 -0.011572
16.62070 4.05775 4.86896 -0.012073 -0.002590 -0.012786
12.64230 3.03101 10.03629 0.000371 0.026233 0.009682
0.21193 5.08964 11.39326 0.002099 0.015806 0.007999
14.53157 4.71244 11.34303 -0.008796 -0.001094 -0.001610
11.18472 1.79768 15.73000 0.005028 0.009646 -0.001596
14.28852 7.41357 0.97924 0.035983 -0.027554 -0.025969
12.46510 9.20911 0.54502 0.001620 -0.010384 0.005583
16.44726 11.61496 6.02821 0.000404 -0.006753 -0.004681
0.42682 10.50079 3.71543 -0.004452 0.004240 0.025469
15.61390 6.10539 6.23390 0.023393 0.011060 0.023121
11.23327 7.76219 6.64947 -0.014052 -0.012591 0.014000
15.29212 11.82248 14.44343 -0.005248 -0.014862 -0.009351
16.28582 11.49679 12.01286 -0.010655 0.026034 -0.033806
13.67174 11.98827 12.14491 0.005882 0.008819 0.002679
14.13664 8.31673 15.60219 -0.017885 -0.004823 0.021764
12.21354 6.79197 16.55223 -0.009214 -0.001870 -0.032371
14.59253 12.87425 7.66228 0.003547 -0.012154 -0.012636
11.74873 13.27133 7.50116 -0.010182 -0.010885 0.002833
12.97733 11.92064 9.54904 -0.011024 -0.009772 0.006426
13.53438 14.53409 9.42752 -0.001603 -0.013706 0.001610
15.89115 17.00659 13.95824 -0.000674 0.017409 -0.004791
0.49102 16.16010 11.96179 0.016855 0.007511 -0.002404
15.16834 15.92791 11.40233 -0.008011 0.011910 -0.010205
14.21671 13.44936 16.15495 -0.002551 0.002360 0.004248
11.57259 14.12111 15.70910 -0.004050 0.030580 -0.003679
16.92909 4.78183 2.16580 -0.003545 -0.002538 0.007018
1.64215 0.96459 16.06639 0.001418 -0.022412 -0.003001
3.93533 10.69661 4.49154 0.001180 0.016039 -0.015439
0.21594 7.96605 10.19278 -0.000807 0.005845 -0.030917
1.76179 7.59986 17.04587 0.002024 -0.002337 -0.005479
16.10986 8.73078 9.16873 0.025495 0.004039 0.007267
6.99582 0.79800 16.45298 -0.001578 -0.001855 -0.012219
5.93564 2.95508 16.45448 0.015490 -0.002331 -0.008523
10.72640 3.40526 3.33736 0.005896 -0.021061 -0.005244
8.36808 10.05799 10.58495 -0.002018 0.000291 0.011776
7.05510 13.30386 0.41718 0.003865 0.020447 -0.018045
10.80185 16.78720 12.27171 -0.009765 0.010193 -0.009743
15.38463 4.10870 0.46724 -0.008373 -0.010682 0.006055
16.12782 3.78013 13.11131 -0.001880 -0.004298 -0.016036
0.60985 9.49440 6.01841 0.004070 -0.014630 -0.012249
13.35342 10.71041 2.36711 -0.005841 0.006565 0.010496
12.16275 7.62436 8.47727 -0.001435 -0.010154 -0.003247
12.60474 6.33681 7.31845 -0.022222 0.010082 0.007598
13.17138 14.22987 4.11952 0.009539 -0.005699 0.003352
0.55552 15.45782 3.10016 0.003530 -0.012814 0.009343
13.81362 12.09864 4.91356 0.008428 0.006048 -0.009339
0.91674 1.01657 2.46142 -0.001535 0.021587 -0.002791
1.87675 3.62802 0.50455 0.005016 0.011583 -0.000514
3.26862 4.93840 6.01800 -0.002749 -0.018506 -0.008930
2.81178 2.99362 7.30574 0.001516 0.013033 -0.007568
6.00832 6.08177 10.70436 -0.002387 0.047355 -0.005208
16.24294 9.74002 0.89964 0.003725 0.011989 0.011386
2.42483 8.12716 2.62077 0.008494 -0.031608 0.001942
2.24803 8.26160 6.67419 0.006872 0.019196 -0.003637
2.91623 11.29629 13.72228 0.005515 -0.007348 -0.009264
5.81777 9.56286 11.68036 0.005053 0.005015 0.014389
0.61071 8.14014 14.59267 -0.010057 0.010188 0.006000
0.86106 12.53176 2.30119 -0.001326 0.014691 -0.012752
5.90156 14.80734 14.25650 -0.008718 0.009432 0.002267
2.72069 14.38435 11.90572 -0.005145 -0.042840 0.002963
3.11206 11.81966 16.40239 0.000872 -0.017703 -0.005307
10.76278 6.07543 3.69731 0.003569 0.017227 0.007529
11.32181 5.46936 10.78474 0.002621 0.017544 0.005532
8.46661 3.89424 15.09546 0.002602 0.027812 0.003819
11.21059 11.06267 5.67806 -0.004231 -0.005102 -0.003915
5.87574 8.34622 7.51251 -0.003565 0.018195 0.003125
6.82992 5.66385 15.49262 0.003669 -0.022051 -0.007709
6.43672 11.39700 9.25620 -0.014563 -0.019330 0.005898
9.40425 11.88351 15.66588 -0.001804 -0.017851 0.009640
16.82476 1.08497 5.21444 -0.010728 -0.010016 0.002677
15.22265 1.43839 2.67003 0.007648 -0.042925 -0.000463
14.58514 3.33829 8.03354 -0.003897 0.039891 0.004662
12.35072 1.80778 6.57927 -0.018438 -0.001254 0.012663
11.97130 16.63967 9.30313 -0.001146 -0.014882 0.010335
15.92350 5.80096 14.52361 0.000278 -0.018850 0.000899
13.36959 0.90288 14.60640 -0.002296 -0.003498 0.004150
13.59601 9.16493 13.06230 0.003980 -0.008963 -0.002002
11.59204 11.29992 16.48933 -0.010145 -0.014712 0.012130
15.15967 15.11541 5.87480 0.000062 0.036892 -0.009543
12.41250 13.81706 2.05246 0.009462 -0.022677 -0.001725
16.70362 13.49039 13.15262 0.001356 -0.010070 0.014829
2.37779 1.03949 1.51350 -0.004999 0.010105 -0.001104
1.05927 3.63259 16.09260 -0.002608 0.009907 0.008005
3.53056 5.59803 4.41493 -0.001472 0.001536 0.011273
3.93534 2.60448 8.58623 -0.009669 0.003997 0.002704
5.23499 4.91837 9.64730 0.016619 0.006885 0.004162
16.57215 8.48927 2.06354 -0.001608 -0.007669 -0.012979
3.27714 9.16784 1.50123 -0.005949 -0.006578 0.011036
3.21500 8.11752 8.12528 -0.003792 0.013160 0.000872
4.08714 11.85940 12.51843 -0.006845 0.011111 0.001108
7.17517 9.27607 12.70553 0.002358 -0.006054 0.002617
17.04849 9.56617 15.35428 0.008155 0.036766 -0.007490
2.50025 12.16494 1.87497 -0.002971 0.009282 -0.002415
4.34014 15.40448 14.73951 -0.005445 0.021526 -0.008438
3.59052 14.82069 10.45522 -0.007234 -0.012347 -0.000172
3.69790 13.30213 17.06756 -0.016261 -0.011104 -0.015143
11.47149 5.48534 5.17713 0.001675 -0.008521 -0.006542
11.79653 5.72247 12.45891 -0.003495 0.033235 0.003241
8.90463 3.08852 16.63650 0.000195 0.014536 -0.006789
9.62290 10.79848 6.32494 -0.000144 -0.019492 -0.005121
5.29550 6.93765 8.32939 0.007289 0.006369 -0.010356
7.29757 7.27124 15.08648 -0.008225 -0.009341 0.009097
6.03346 12.75760 10.27925 0.002654 0.000631 -0.014319
8.29239 12.63815 14.59241 0.012120 0.010634 0.015963
15.12561 0.64436 5.33745 0.004091 -0.034449 0.003675
16.31650 2.76436 2.37507 -0.008382 -0.011520 0.012090
15.12720 2.45572 9.43003 -0.012449 0.008340 -0.019143
11.59768 3.11448 7.43547 0.007880 0.025652 -0.001180
12.11215 0.48381 10.77689 -0.006738 0.013497 -0.008425
14.35874 5.94393 13.77094 0.006191 -0.006453 -0.002661
13.21918 16.40237 15.35645 0.003520 -0.020579 -0.017673
15.04001 8.97051 12.08242 -0.006839 -0.017923 -0.002976
10.81366 12.31972 0.53184 -0.003478 0.011153 -0.010030
16.48026 14.48557 4.85834 -0.015749 0.013226 0.012254
13.72429 14.77247 1.46225 -0.004361 -0.003371 0.002142
0.21866 14.62655 14.29011 -0.003405 0.001905 -0.007986
6.49277 4.17434 7.20005 0.013863 -0.000141 -0.022814
7.38332 3.21892 6.01552 0.003662 0.001116 0.002950
7.49830 4.98143 5.98524 0.002571 -0.008129 0.006943
3.58162 3.11937 15.10833 -0.013017 0.013625 0.019337
2.49042 2.01581 14.22197 0.024967 0.004904 0.015600
3.53634 1.38859 15.52116 -0.005234 0.008325 0.003614
3.34718 7.01210 16.30143 -0.001209 -0.007137 -0.004738
2.51617 6.41429 14.83087 0.024932 -0.001725 0.014817
3.56638 5.33076 15.78735 -0.009029 -0.010586 0.009970
5.16625 8.86114 16.18672 0.001061 0.003500 0.002954
4.92336 10.61078 16.36905 0.002185 -0.009086 0.003309
3.63082 9.58772 15.68506 0.033255 0.003006 -0.001195
0.39097 16.13536 6.39485 0.024833 0.003062 -0.002522
2.07396 16.57900 6.74880 -0.008333 0.003688 -0.015245
1.70368 15.21416 5.66394 -0.002524 0.012015 0.016981
6.23400 7.38847 3.55241 0.018750 0.008675 0.012704
7.08611 6.70247 4.94877 0.001784 0.013117 -0.028467
7.99204 7.37351 3.57979 -0.019380 0.006603 0.012461
6.97116 9.62956 16.14735 0.012939 -0.016024 -0.007089
7.77850 10.45243 14.77854 -0.003582 -0.016830 0.016252
8.64069 10.13884 16.28044 -0.015109 -0.016111 -0.006779
7.24060 14.71342 1.20790 0.001465 0.017115 0.005413
6.73119 16.41990 0.98880 0.012042 -0.005866 0.012343
8.46337 16.03655 1.32138 -0.027892 -0.001811 0.004763
16.18998 15.82874 7.68033 -0.014739 -0.007599 0.014060
15.68424 16.60795 9.17082 -0.000404 -0.012023 -0.021296
14.52349 16.41196 7.84010 0.027042 -0.011701 0.005028
12.24454 4.38505 2.49469 0.015954 0.009728 -0.008910
13.63973 5.51206 2.38461 -0.020188 0.015514 -0.000040
12.65138 5.15365 0.93740 0.003846 0.005685 0.024332
16.97648 15.64940 16.79469 -0.026450 -0.004609 0.007628
15.30500 15.01717 16.85819 0.015486 0.007398 0.012319
15.75094 16.42878 0.64904 -0.000180 -0.009843 -0.016218
14.28143 2.02769 12.57671 -0.012263 -0.009562 0.014165
13.45465 3.08033 13.75356 -0.001054 -0.011631 -0.018681
12.50209 1.90111 12.82579 0.015505 -0.003328 0.006755
0.94321 7.50755 4.64645 0.008406 0.018297 -0.015504
1.39648 6.04791 3.73286 -0.014502 0.010836 0.014140
16.94685 6.79214 3.48603 0.021364 0.006044 0.014446
14.57882 9.85929 4.13027 0.013992 -0.010534 0.010061
15.36741 8.31531 4.53362 -0.018817 -0.022333 -0.006618
14.61962 9.28949 5.81410 0.014995 -0.003782 -0.026487
11.35979 14.31127 10.25165 -0.016486 -0.002144 0.005284
10.39495 12.84747 10.09471 0.006087 0.016327 0.004303
10.44532 13.69048 11.64011 0.012314 0.005533 -0.026848
15.70156 13.85317 2.26503 -0.003626 -0.002021 0.004648
16.04956 12.24533 2.93440 -0.005199 0.003091 -0.010560
14.59861 12.48621 1.95039 0.017160 0.006802 0.010700
13.41853 14.34018 12.71544 -0.007765 0.003339 0.005579
13.03199 16.05167 12.96934 -0.000629 0.000065 -0.000369
11.80003 14.95371 12.34900 0.019478 0.004071 0.004496
3.47208 11.58950 6.30178 0.027149 -0.005245 0.011597
5.24712 11.53664 6.11594 -0.017867 -0.008937 0.015590
4.50607 11.39500 7.73455 0.000474 -0.026468 -0.014628
9.17904 8.02300 9.42128 -0.030556 0.008012 -0.014949
8.09681 9.15819 8.58229 0.002129 0.018065 0.012973
7.49692 8.18579 9.94971 0.014342 0.008616 -0.024568
13.35766 16.36104 4.04128 -0.002736 0.010990 -0.015333
14.23752 16.94063 2.61548 -0.025968 0.002655 0.011429
12.98410 0.90821 3.38311 0.009617 0.014501 0.007035
13.68583 3.93178 6.20158 -0.003592 0.001109 -0.023007
13.68631 4.73930 4.63217 -0.017513 0.016222 0.002477
12.90001 3.14960 4.80205 0.008681 0.010438 0.005751
15.82208 6.65403 7.02472 -0.001880 -0.008168 -0.015694
11.01198 6.29612 8.15351 0.017995 0.013261 -0.010395
0.67667 9.18709 8.95416 -0.015203 -0.004271 0.007030
16.12389 11.80506 11.10544 0.008440 -0.010726 0.034464
10.12341 9.11796 13.40853 -0.001702 0.154555 0.093706
9.13655 6.40440 16.41228 -0.009071 0.021341 0.035805
15.03720 6.88610 0.63760 -0.017124 0.018526 0.014778
10.67341 7.67884 15.43780 0.014048 -0.014512 0.004357
12.04870 7.05283 14.47364 -0.022236 -0.008081 0.023365
10.89220 5.91414 15.20296 -0.007611 0.006447 -0.011216
-----------------------------------------------------------------------------------
total drift: 0.026180 -0.036525 0.071564
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.7756464979 eV
energy without entropy= -2279.7994170948 energy(sigma->0) = -2279.78357003
d Force = 0.5568072E-05[ 0.448E-05, 0.666E-05] d Energy = 0.6276154E-05-0.708E-06
d Force = 0.5719696E+00[ 0.572E+00, 0.572E+00] d Ewald = 0.5719698E+00-0.193E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 8 -------------------------------------------
--------------------------------------- Iteration 8( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.2014173E-02 (-0.9055951E-01)
number of electron 1204.0000485 magnetization
augmentation part 54.0449759 magnetization
free energy = -0.227977765949E+04 energy without entropy= -0.227980139974E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1829564E-02 (-0.2347232E-02)
number of electron 1204.0000486 magnetization
augmentation part 54.0474378 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8690
0.8690
free energy = -0.227977948905E+04 energy without entropy= -0.227980326219E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 3) ---------------------------------------