vasp.6.4.1 05Apr23 (build Apr 16 2023 22:14:57) gamma-only
MD_VERSION_INFO: Compiled 2023-04-16T20:44:05-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/gam from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.12.01 15:51:06
running 4 mpi-ranks, on 1 nodes
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = MT from job 1251 (LKU-53)
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 100
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.77 0.73 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: MT from job 1251 (LKU-53)
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.040 0.086 0.995- 218 1.47 137 1.67 71 1.95 70 1.99
2 0.263 0.086 0.384- 129 1.65 159 1.67 147 1.69 73 1.93
3 0.984 0.276 0.040- 217 1.48 229 1.61 138 1.65 71 1.88
4 0.311 0.240 0.295- 130 1.67 129 1.68 107 1.84 72 1.87
5 0.099 0.106 0.525- 131 1.64 132 1.65 134 1.67 73 1.92
6 0.281 0.105 0.785- 165 1.63 153 1.64 133 1.64 108 1.84
7 0.096 0.272 0.619- 134 1.65 136 1.65 142 1.65 194 1.68
8 0.270 0.269 0.699- 133 1.65 135 1.65 136 1.70 74 1.89
9 0.018 0.460 0.991- 221 1.47 138 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 1.92 82 1.94 75 1.94
12 0.245 0.553 0.219- 219 1.48 140 1.64 139 1.68 76 1.92
13 0.086 0.376 0.463- 142 1.64 141 1.66 144 1.67 77 1.88
14 0.289 0.399 0.841- 143 1.68 135 1.69 109 1.86 91 1.97
15 0.296 0.582 0.808- 143 1.73 110 1.91 79 1.94 80 1.97
16 0.081 0.773 0.003- 155 1.73 146 1.77 85 1.93 82 1.94
17 0.262 0.803 0.411- 150 1.68 184 1.70 145 1.70 124 1.85
18 0.098 0.926 0.128- 236 1.48 146 1.68 149 1.78 70 1.97
19 0.241 0.932 0.271- 147 1.64 145 1.65 149 1.68 148 1.69
20 0.086 0.851 0.465- 152 1.64 151 1.68 150 1.69 111 1.86
21 0.258 0.759 0.862- 189 1.65 79 1.96 83 1.99 85 2.01
22 0.094 0.944 0.625- 132 1.66 213 1.66 152 1.67 84 1.87
23 0.271 0.925 0.722- 153 1.66 154 1.67 84 1.88 83 1.95
24 0.403 0.123 0.915- 224 1.50 223 1.50 165 1.65 88 1.85
25 0.582 0.093 0.381- 158 1.65 156 1.69 180 1.71 97 1.93
26 0.412 0.305 0.172- 130 1.67 166 1.67 157 1.68 112 1.84
27 0.568 0.237 0.249- 225 1.49 157 1.65 156 1.70 86 1.91
28 0.424 0.085 0.492- 162 1.63 160 1.65 158 1.67 159 1.67
29 0.576 0.119 0.853- 161 1.65 187 1.67 196 1.72 88 1.85
30 0.439 0.253 0.583- 164 1.64 162 1.68 172 1.69 74 1.92
31 0.572 0.255 0.725- 163 1.57 161 1.75 164 1.75 87 1.94
32 0.421 0.408 0.019- 177 1.65 168 1.67 166 1.70 91 1.99
33 0.582 0.428 0.330- 171 1.65 202 1.65 167 1.67 86 1.91
34 0.408 0.577 0.118- 178 1.61 140 1.66 168 1.69 170 1.70
35 0.568 0.593 0.227- 170 1.65 167 1.68 169 1.68 89 2.16
36 0.446 0.400 0.461- 171 1.67 172 1.67 125 1.85 90 1.93
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 1.64 173 1.64 176 1.64 175 1.66
39 0.419 0.711 0.968- 227 1.52 189 1.75 113 1.92 178 1.93 93 2.06
40 0.597 0.772 0.384- 179 1.71 183 1.72 209 1.75 89 2.06
41 0.415 0.931 0.194- 148 1.57 182 1.58 114 1.81
42 0.583 0.932 0.274- 180 1.64 179 1.65 181 1.67 182 1.70
43 0.436 0.795 0.503- 186 1.65 184 1.72 183 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 1.63 188 1.65 160 1.65 186 1.65
46 0.559 0.962 0.759- 228 1.47 187 1.65 185 1.65 188 1.65
47 0.719 0.067 0.975- 196 1.65 190 1.68 191 1.71 100 1.87
48 0.931 0.077 0.439- 131 1.67 96 1.86 115 1.86 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 1.67 96 1.91 98 1.93 97 2.00
52 0.901 0.009 0.908- 212 1.69 137 1.69 117 1.86 100 1.88
53 0.760 0.226 0.667- 193 1.67 195 1.73 118 1.87 87 1.87
54 0.927 0.293 0.715- 230 1.49 195 1.67 194 1.70 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- 201 1.64 192 1.65 141 1.66 119 1.86
57 0.708 0.615 0.090- 232 1.48 198 1.67 169 1.69 103 1.91
58 0.979 0.601 0.301- 231 1.49 199 1.66 200 1.66 120 1.85
59 0.892 0.476 0.839- 206 1.68 81 1.90 102 1.91 99 1.97
60 0.721 0.708 0.647- 175 1.66 210 1.67 205 1.68 121 1.89
61 0.871 0.657 0.754- 204 1.66 203 1.67 205 1.67 102 1.89
62 0.737 0.791 0.981- 216 1.66 215 1.72 103 1.93 105 1.93
63 0.935 0.762 0.396- 199 1.65 151 1.67 208 1.68 104 1.85
64 0.697 0.948 0.118- 190 1.68 181 1.73 126 1.86 105 1.90
65 0.837 0.782 0.251- 235 1.49 237 1.49 122 1.87 104 1.89
66 0.768 0.773 0.495- 210 1.66 208 1.66 211 1.68 209 1.74
67 0.913 0.774 0.891- 203 1.67 215 1.71 155 1.73 106 1.96
68 0.795 0.920 0.623- 214 1.70 211 1.72 123 1.87 98 1.93
69 0.944 0.930 0.743- 213 1.67 214 1.68 212 1.69 106 1.92
70 0.080 0.033 0.091- 238 1.11 273 1.11 18 1.97 1 1.99
71 0.053 0.199 0.001- 239 1.10 274 1.11 3 1.88 1 1.95
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- 276 1.11 241 1.11 5 1.92 2 1.93
74 0.339 0.293 0.617- 277 1.11 242 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 1.11 279 1.11 12 1.92 11 1.92
77 0.165 0.441 0.424- 280 1.10 245 1.11 13 1.88 10 1.93
78 1.000 0.489 0.535- 222 1.09 373 1.10 220 1.10 144 1.43
79 0.233 0.674 0.791- 246 1.10 281 1.10 15 1.94 21 1.96
80 0.376 0.590 0.726- 282 1.11 247 1.11 37 1.94 15 1.97
81 0.989 0.496 0.891- 248 1.10 283 1.11 9 1.90 59 1.90
82 0.085 0.702 0.091- 249 1.10 284 1.11 16 1.94 11 1.94
83 0.281 0.863 0.816- 250 1.10 285 1.11 23 1.95 21 1.99
84 0.184 0.894 0.663- 286 1.10 251 1.11 22 1.87 23 1.88
85 0.178 0.757 0.948- 287 1.11 252 1.11 16 1.93 21 2.01
86 0.612 0.336 0.275- 288 1.10 253 1.11 27 1.91 33 1.91
87 0.672 0.289 0.684- 289 1.10 254 1.11 53 1.87 31 1.94
88 0.499 0.170 0.910- 290 1.10 255 1.11 24 1.85 29 1.85
89 0.592 0.668 0.325- 256 1.10 291 1.11 40 2.06 35 2.16
90 0.340 0.424 0.432- 292 1.11 257 1.11 36 1.93 10 1.94
91 0.380 0.394 0.912- 293 1.11 258 1.11 14 1.97 32 1.99
92 0.402 0.715 0.575- 294 1.11 259 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 2.06
94 0.924 0.084 0.328- 261 1.10 296 1.10 50 1.88 48 1.92
95 0.892 0.148 0.160- 262 1.10 297 1.10 49 1.89 50 1.97
96 0.856 0.135 0.491- 263 1.10 298 1.11 48 1.86 51 1.91
97 0.680 0.118 0.433- 264 1.11 299 1.11 25 1.93 51 2.00
98 0.741 0.007 0.578- 265 1.11 300 1.11 68 1.93 51 1.93
99 0.898 0.369 0.798- 301 1.11 266 1.11 59 1.97 54 1.99
100 0.792 0.022 0.907- 267 1.10 302 1.11 47 1.87 52 1.88
101 0.686 0.408 0.449- 233 1.10 234 1.10 372 1.10 202 1.43
102 0.857 0.548 0.762- 268 1.10 303 1.10 61 1.89 59 1.91
103 0.688 0.696 0.015- 304 1.11 269 1.11 57 1.91 62 1.93
104 0.910 0.832 0.318- 270 1.10 305 1.10 63 1.85 65 1.89
105 0.738 0.854 0.075- 306 1.10 271 1.10 64 1.90 62 1.93
106 0.957 0.839 0.807- 307 1.10 272 1.11 69 1.92 67 1.96
107 0.397 0.243 0.359- 310 1.09 309 1.09 308 1.09 4 1.84
108 0.203 0.123 0.857- 312 1.09 313 1.10 311 1.10 6 1.84
109 0.201 0.373 0.899- 314 1.10 315 1.10 316 1.10 14 1.86
110 0.276 0.571 0.917- 318 1.09 317 1.09 319 1.10 15 1.91
111 0.081 0.922 0.384- 320 1.09 321 1.09 322 1.10 20 1.86
112 0.414 0.398 0.225- 323 1.09 324 1.09 325 1.09 26 1.84
113 0.447 0.611 0.925- 326 1.09 327 1.10 328 1.10 39 1.92
114 0.433 0.924 0.090- 331 1.09 330 1.10 329 1.13 41 1.81
115 0.908 0.975 0.471- 332 1.09 334 1.09 333 1.10 48 1.86
116 0.763 0.277 0.108- 336 1.10 337 1.10 335 1.10 49 1.83
117 0.928 0.933 0.981- 339 1.09 338 1.09 340 1.10 52 1.86
118 0.779 0.152 0.745- 343 1.09 341 1.10 342 1.10 53 1.87
119 0.033 0.384 0.247- 346 1.10 345 1.10 344 1.10 56 1.86
120 0.886 0.548 0.285- 347 1.10 348 1.10 349 1.10 58 1.85
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 1.09 354 1.10 353 1.10 65 1.87
123 0.750 0.890 0.717- 358 1.08 356 1.10 357 1.10 68 1.87
124 0.258 0.697 0.394- 359 1.09 360 1.09 361 1.10 17 1.85
125 0.475 0.479 0.528- 362 1.10 364 1.10 363 1.10 36 1.85
126 0.773 0.993 0.182- 366 1.09 365 1.10 367 1.10 64 1.86
127 0.802 0.220 0.299- 368 1.10 370 1.10 369 1.10 50 1.86
128 0.666 0.403 0.896- 380 1.10 378 1.10 379 1.10 207 1.44
129 0.273 0.153 0.316- 2 1.65 4 1.68
130 0.337 0.249 0.201- 26 1.67 4 1.67
131 0.021 0.099 0.469- 5 1.64 48 1.67
132 0.107 0.030 0.585- 5 1.65 22 1.66
133 0.279 0.176 0.721- 6 1.64 8 1.65
134 0.089 0.183 0.583- 7 1.65 5 1.67
135 0.291 0.327 0.773- 8 1.65 14 1.69
136 0.175 0.280 0.674- 7 1.65 8 1.70
137 0.952 0.082 0.951- 1 1.67 52 1.69
138 0.981 0.365 0.006- 3 1.65 9 1.75
139 0.253 0.482 0.286- 12 1.68 10 1.69
140 0.329 0.565 0.174- 12 1.64 34 1.66
141 0.056 0.312 0.396- 56 1.66 13 1.66
142 0.109 0.332 0.544- 13 1.64 7 1.65
143 0.279 0.483 0.793- 14 1.68 15 1.73
144 0.006 0.429 0.478- 78 1.43 13 1.67
145 0.250 0.855 0.328- 19 1.65 17 1.70
146 0.097 0.860 0.056- 18 1.68 16 1.77
147 0.239 0.008 0.329- 19 1.64 2 1.69
148 0.328 0.936 0.224- 41 1.57 19 1.69
149 0.176 0.928 0.197- 19 1.68 18 1.78
150 0.181 0.822 0.464- 17 1.68 20 1.69
151 0.014 0.786 0.449- 63 1.67 20 1.68
152 0.066 0.885 0.552- 20 1.64 22 1.67
153 0.267 0.019 0.745- 6 1.64 23 1.66
154 0.346 0.917 0.660- 45 1.63 23 1.67
155 0.993 0.767 0.953- 16 1.73 67 1.73
156 0.564 0.168 0.321- 25 1.69 27 1.70
157 0.490 0.250 0.195- 27 1.65 26 1.68
158 0.504 0.079 0.437- 25 1.65 28 1.67
159 0.347 0.072 0.433- 2 1.67 28 1.67
160 0.423 0.018 0.560- 28 1.65 45 1.65
161 0.594 0.167 0.772- 29 1.65 31 1.75
162 0.421 0.169 0.535- 28 1.63 30 1.68
163 0.535 0.314 0.785- 31 1.57
164 0.510 0.240 0.645- 30 1.64 31 1.75
165 0.366 0.105 0.828- 6 1.63 24 1.65
166 0.401 0.331 0.079- 26 1.67 32 1.70
167 0.574 0.507 0.273- 33 1.67 35 1.68
168 0.411 0.491 0.068- 32 1.67 34 1.69
169 0.637 0.603 0.157- 35 1.68 57 1.69
170 0.483 0.589 0.180- 35 1.65 34 1.70
171 0.506 0.407 0.384- 33 1.65 36 1.67
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 1.64 44 1.69
175 0.661 0.639 0.680- 60 1.66 38 1.66
176 0.514 0.692 0.715- 38 1.64 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 1.65 40 1.71
180 0.595 0.012 0.325- 42 1.64 25 1.71
181 0.624 0.935 0.186- 42 1.67 64 1.73
182 0.485 0.929 0.254- 41 1.58 42 1.70
183 0.515 0.780 0.442- 40 1.72 43 1.73
184 0.352 0.818 0.452- 17 1.70 43 1.72
185 0.571 0.880 0.807- 46 1.65 44 1.66
186 0.457 0.870 0.559- 43 1.65 45 1.65
187 0.546 0.031 0.825- 46 1.65 29 1.67
188 0.491 0.954 0.691- 45 1.65 46 1.65
189 0.339 0.738 0.912- 21 1.65 39 1.75
190 0.679 0.011 0.044- 47 1.68 64 1.68
191 0.772 0.133 0.029- 49 1.62 47 1.71
192 0.969 0.238 0.284- 56 1.65 50 1.66
193 0.737 0.177 0.585- 51 1.67 53 1.67
194 0.012 0.298 0.664- 7 1.68 54 1.70
195 0.847 0.276 0.662- 54 1.67 53 1.73
196 0.652 0.105 0.917- 47 1.65 29 1.72
197 0.833 0.434 0.057- 377 0.97 55 1.65
198 0.727 0.540 0.032- 55 1.64 57 1.67
199 0.959 0.681 0.351- 63 1.65 58 1.66
200 0.025 0.615 0.217- 58 1.66 11 1.69
201 0.911 0.358 0.363- 371 0.98 56 1.64
202 0.655 0.455 0.388- 101 1.43 33 1.65
203 0.892 0.693 0.842- 61 1.67 67 1.67
204 0.950 0.674 0.700- 374 0.97 61 1.66
205 0.797 0.702 0.708- 61 1.67 60 1.68
206 0.824 0.487 0.910- 55 1.65 59 1.68
207 0.712 0.398 0.965- 128 1.44 55 1.64
208 0.851 0.755 0.447- 66 1.66 63 1.68
209 0.685 0.778 0.437- 66 1.74 40 1.75
210 0.757 0.699 0.557- 66 1.66 60 1.67
211 0.789 0.852 0.550- 66 1.68 68 1.72
212 0.927 0.996 0.814- 52 1.69 69 1.69
213 0.029 0.947 0.697- 22 1.66 69 1.67
214 0.884 0.933 0.665- 69 1.68 68 1.70
215 0.829 0.788 0.942- 67 1.71 62 1.72
216 0.675 0.827 0.916- 62 1.66 44 1.68
217 0.987 0.280 0.126- 3 1.48
218 0.096 0.057 0.937- 1 1.47
219 0.229 0.626 0.262- 12 1.48
220 0.013 0.467 0.594- 78 1.10
221 0.103 0.445 0.994- 9 1.47
222 0.939 0.512 0.535- 78 1.09
223 0.408 0.047 0.959- 24 1.50
224 0.346 0.173 0.959- 24 1.50
225 0.625 0.200 0.195- 27 1.49
226 0.488 0.590 0.617- 37 1.48
227 0.411 0.779 0.024- 39 1.52
228 0.630 0.984 0.716- 46 1.47
229 0.897 0.241 0.027- 3 1.61
230 0.940 0.222 0.764- 54 1.49
231 0.035 0.557 0.351- 58 1.49
232 0.779 0.628 0.138- 57 1.48
233 0.709 0.447 0.494- 101 1.10
234 0.735 0.372 0.427- 101 1.10
235 0.768 0.834 0.240- 65 1.49
236 0.032 0.906 0.181- 18 1.48
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 1.10
240 0.191 0.290 0.351- 72 1.10
241 0.164 0.175 0.426- 73 1.11
242 0.350 0.356 0.624- 74 1.11
243 0.947 0.571 0.052- 75 1.10
244 0.141 0.477 0.153- 76 1.11
245 0.131 0.484 0.389- 77 1.11
246 0.170 0.662 0.800- 79 1.10
247 0.339 0.560 0.681- 80 1.11
248 0.036 0.477 0.851- 81 1.10
249 0.050 0.734 0.134- 82 1.10
250 0.344 0.868 0.831- 83 1.10
251 0.159 0.843 0.694- 84 1.11
252 0.181 0.693 0.956- 85 1.11
253 0.628 0.356 0.216- 86 1.11
254 0.660 0.320 0.629- 87 1.11
255 0.494 0.228 0.880- 88 1.11
256 0.654 0.648 0.331- 89 1.10
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 1.10
262 0.888 0.085 0.156- 95 1.10
263 0.851 0.195 0.468- 96 1.10
264 0.720 0.106 0.384- 97 1.11
265 0.698 0.975 0.542- 98 1.11
266 0.928 0.340 0.847- 99 1.11
267 0.780 0.053 0.852- 100 1.10
268 0.793 0.537 0.762- 102 1.10
269 0.676 0.662 0.961- 103 1.11
270 0.884 0.885 0.343- 104 1.10
271 0.724 0.810 0.120- 105 1.10
272 0.974 0.791 0.767- 106 1.11
273 0.139 0.061 0.088- 70 1.11
274 0.062 0.213 0.938- 71 1.11
275 0.206 0.328 0.258- 72 1.10
276 0.230 0.153 0.501- 73 1.11
277 0.305 0.288 0.563- 74 1.11
278 0.966 0.498 0.120- 75 1.10
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 1.11
284 0.146 0.713 0.109- 82 1.11
285 0.253 0.903 0.860- 83 1.11
286 0.209 0.869 0.610- 84 1.10
287 0.216 0.779 0.995- 85 1.11
288 0.669 0.322 0.302- 86 1.10
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 1.11
300 0.706 0.028 0.628- 98 1.11
301 0.837 0.348 0.803- 99 1.11
302 0.771 0.962 0.895- 100 1.11
303 0.877 0.526 0.705- 102 1.10
304 0.631 0.722 0.031- 103 1.11
305 0.961 0.849 0.283- 104 1.10
306 0.800 0.866 0.085- 105 1.10
307 0.013 0.857 0.833- 106 1.10
308 0.379 0.245 0.420- 107 1.09
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 1.10
312 0.145 0.118 0.829- 108 1.09
313 0.206 0.082 0.905- 108 1.10
314 0.195 0.411 0.950- 109 1.10
315 0.147 0.376 0.865- 109 1.10
316 0.208 0.313 0.921- 109 1.10
317 0.301 0.520 0.944- 110 1.09
318 0.287 0.622 0.954- 110 1.09
319 0.212 0.562 0.915- 110 1.10
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 1.09
326 0.407 0.565 0.941- 113 1.09
327 0.454 0.613 0.862- 113 1.10
328 0.504 0.594 0.949- 113 1.10
329 0.422 0.863 0.070- 114 1.13
330 0.393 0.962 0.058- 114 1.10
331 0.493 0.940 0.077- 114 1.09
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 1.09
335 0.714 0.257 0.145- 116 1.10
336 0.795 0.323 0.139- 116 1.10
337 0.738 0.302 0.055- 116 1.10
338 0.990 0.917 0.979- 117 1.09
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 1.09
344 0.055 0.440 0.271- 119 1.10
345 0.081 0.355 0.218- 119 1.10
346 0.988 0.398 0.203- 119 1.10
347 0.850 0.578 0.241- 120 1.10
348 0.896 0.488 0.264- 120 1.10
349 0.852 0.544 0.339- 120 1.10
350 0.662 0.838 0.598- 121 1.09
351 0.606 0.753 0.589- 121 1.10
352 0.609 0.802 0.679- 121 1.09
353 0.916 0.812 0.132- 122 1.10
354 0.936 0.718 0.171- 122 1.10
355 0.851 0.732 0.114- 122 1.09
356 0.782 0.841 0.741- 123 1.10
357 0.760 0.940 0.756- 123 1.10
358 0.688 0.876 0.720- 123 1.08
359 0.203 0.679 0.368- 124 1.09
360 0.306 0.676 0.357- 124 1.09
361 0.263 0.668 0.451- 124 1.10
362 0.535 0.470 0.549- 125 1.10
363 0.472 0.536 0.500- 125 1.10
364 0.437 0.480 0.580- 125 1.10
365 0.779 0.959 0.236- 126 1.10
366 0.830 0.993 0.153- 126 1.09
367 0.757 0.053 0.197- 126 1.10
368 0.798 0.230 0.362- 127 1.10
369 0.798 0.277 0.270- 127 1.10
370 0.752 0.185 0.280- 127 1.10
371 0.923 0.390 0.409- 201 0.98
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 0.97
378 0.622 0.450 0.900- 128 1.10
379 0.702 0.413 0.844- 128 1.10
380 0.635 0.347 0.887- 128 1.10
LATTYP: Found a simple tetragonal cell.
ALAT = 17.1500000000
C/A-ratio = 0.9950000000
Lattice vectors:
A1 = ( 0.0000000000, 17.1500000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 17.1500000000)
A3 = ( 17.0642500000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple 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
17.064250000 0.000000000 0.000000000 0.058602048 0.000000000 0.000000000
0.000000000 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.064250000 17.150000000 17.150000000 0.058602048 0.058309038 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)
0.058602048 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.058309038 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.058309038 0.000000000 0.000000000 1.000000000
Length of vectors
0.058602048 0.058309038 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 8.18, 8.14, 8.14 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.37, 16.29, 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. 27.83 27.97 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= -0.665E-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
17.064250000 0.000000000 0.000000000 0.058602048 0.000000000 0.000000000
0.000000000 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.064250000 17.150000000 17.150000000 0.058602048 0.058309038 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):
0.67918223 1.48196100 17.06883814
4.48936374 1.47388764 6.59068446
16.79158854 4.72590734 0.68458444
5.30878544 4.12213370 5.05314546
1.69282923 1.81388244 9.00663600
4.79637417 1.79517213 13.45626216
1.63059659 4.66884397 10.61287911
4.60400734 4.61593073 11.99201608
0.30263055 7.88803000 17.00245649
4.32356459 7.13243633 6.15014161
1.15900369 10.23150341 2.23031102
4.18747156 9.48910323 3.75795533
1.47125472 6.44627769 7.93822016
4.92883234 6.83545698 14.42783041
5.05273893 9.97621657 13.85892992
1.37719419 13.25095453 0.05163333
4.46979821 13.77484862 7.05442063
1.67837018 15.88371706 2.19534234
4.11384905 15.98144308 4.65118427
1.46864611 14.59301217 7.97821790
4.41096836 13.02180858 14.78879315
1.60283766 16.18397034 10.72464514
4.62472437 15.86222794 12.37548733
6.86945496 2.10415957 15.69937051
9.93341544 1.59601759 6.54006486
7.02632643 5.23310006 2.94264999
9.69987582 4.05870048 4.27651079
7.23442650 1.45433972 8.43246446
9.82735174 2.04098377 14.62358668
7.48418398 4.33727959 9.99512290
9.75529983 4.37585354 12.43894251
7.19089816 7.00120350 0.32775468
9.93846919 7.34624469 5.65868846
6.95511101 9.88774195 2.01692438
9.69512736 10.17000316 3.88861793
7.61305917 6.85579053 7.90046272
7.60154609 11.17305573 11.32063765
10.21888772 11.37034899 12.86666453
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12.85096774 1.79930168 8.96475004
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1.36355729 0.57065665 1.55496134
0.90386670 3.41851430 0.01494502
4.01733604 5.43115804 5.37747339
3.21083522 2.14684849 7.87280337
5.79211479 5.02196333 10.58417549
16.96417619 9.11863716 1.25464032
2.76998749 9.21207431 2.49446441
2.81647033 7.56916708 7.26882067
17.05712585 8.39278211 9.18371507
3.97147536 11.55738380 13.55808170
6.41621039 10.12146678 12.44489081
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1.44683817 12.03099837 1.55669915
4.80181340 14.80695722 14.00120238
3.13155830 15.33222056 11.37052546
3.03639080 12.98256029 16.24988928
10.44087194 5.76083266 4.71802057
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6.86595354 12.26208913 9.86667660
8.78161014 12.88154353 15.55229880
15.77398895 1.43936743 5.61664935
15.22187770 2.54543490 2.73674418
14.60397729 2.32135111 8.42708194
11.60202965 2.01765840 7.42414273
12.64951642 0.12857355 9.91414026
15.32976950 6.33482378 13.67856183
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15.52127697 14.26971375 5.45454001
12.58690564 14.64804412 1.28364491
16.32584202 14.38485834 13.83233662
6.77820439 4.16516305 6.15157603
3.46416425 2.11613473 14.69007260
3.42530008 6.39555742 15.42295418
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1.52573814 3.14566363 9.99245110
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2.97832321 4.81009634 11.55265795
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4.30902823 8.27322123 4.90467671
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1.86676274 5.69281285 9.33607961
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1.12743687 15.18632363 9.47389598
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5.91004463 15.72108395 11.31420863
16.94335405 13.16093367 16.34660722
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8.62645447 6.97970597 6.58448045
7.84104148 5.44230228 8.76615819
10.08963490 10.04815636 13.83041016
10.81736970 12.62380338 13.73026290
11.28705960 10.95517355 11.66225382
8.77586495 11.87207584 12.26111621
8.81272919 6.92856862 0.05698533
6.84680626 11.19828407 1.08593063
10.23176611 14.61366763 5.57129481
10.15156755 0.20538754 5.57515819
10.64547503 16.02900414 3.18724912
8.27594112 15.92992310 4.36467397
8.79609120 13.37182670 7.58777963
5.99900074 14.02378412 7.74452514
9.74898674 15.09514445 13.84203203
7.79671879 14.92484890 9.58581140
9.31075103 0.52809515 14.15169843
8.38020147 16.36963950 11.84504109
5.77892293 12.65257748 15.63454265
11.59320487 0.18954849 0.75940920
13.17182137 2.28672938 0.49043066
16.53492584 4.08112805 4.87245803
12.57990110 3.04296172 10.03848119
0.21179089 5.11260348 11.39245945
14.45681349 4.73298171 11.34536864
11.12848954 1.80478076 15.73107348
14.21597617 7.45125191 0.97791804
12.40459528 9.25592188 0.54487471
16.36378557 11.67453271 6.02715724
0.42357444 10.55264745 3.71605291
15.53716037 6.13475771 6.23309015
11.17668837 7.79611028 6.64821105
15.21632483 11.88555402 14.44114772
16.20315723 11.55279292 12.01262369
13.60339895 12.04501044 12.14529300
14.06537751 8.35707083 15.60299968
12.15362539 6.83211393 16.55211636
14.52056774 12.94026788 7.66220686
11.68994978 13.33795494 7.50076687
12.91127945 11.98816264 9.54933009
13.46504184 14.60589937 9.42807599
15.81270501 17.08577719 13.95920271
0.48913256 16.24103216 11.96050347
15.09142458 16.00712726 11.40263249
14.14595899 13.51666325 16.15436875
11.51322559 14.18697906 15.70861487
16.84446894 4.80600350 2.16383162
1.63274515 0.97153772 16.06718622
3.91587201 10.74345389 4.49000840
0.21435497 8.00862571 10.19231394
1.75173314 7.63810922 17.04682731
16.03061053 8.77225055 9.16797000
6.96113213 0.80891113 16.45137348
5.90647752 2.96670904 16.45396210
10.67165961 3.42486992 3.33889028
8.32523411 10.11221796 10.58582515
7.01982581 13.36336764 0.41554793
10.74660801 16.87004289 12.27449767
15.30912585 4.13048523 0.46699107
16.04642755 3.80439342 13.11015286
0.60450345 9.54543995 6.01809861
13.28643050 10.76337190 2.36513849
12.10156031 7.65944502 8.47652710
12.54122259 6.37176848 7.31889610
13.10724120 14.29868508 4.11968794
0.55258990 15.53730987 3.09840578
13.74632501 12.16547358 4.91192464
0.91259592 1.01867004 2.46138532
1.86628153 3.64476156 0.50385740
3.25293255 4.96697185 6.01775613
2.79783634 3.00621047 7.30670931
5.97803594 6.10593457 10.70426339
16.16187420 9.78521050 0.89917519
2.41234879 8.17350632 2.61995799
2.23668223 8.30015787 6.67517256
2.90272602 11.35491021 13.72257319
5.78910056 9.61170035 11.67973807
0.60784002 8.18259222 14.59309570
0.85721509 12.59180406 2.30262160
5.87227308 14.88038666 14.25656468
2.70750998 14.46150683 11.90494553
3.09683750 11.88420192 16.40355208
10.70882401 6.10297156 3.69749644
11.26530609 5.49383014 10.78647518
8.42390404 3.90809192 15.09663702
11.15468266 11.11976022 5.67869617
5.84652347 8.38297025 7.51282641
6.79575258 5.69803005 15.49285467
6.40575700 11.45961216 9.25631205
9.35797293 11.94584931 15.66478273
16.73920709 1.09241573 5.21459264
15.14641788 1.45145869 2.66934159
14.51329923 3.34766422 8.03394734
12.28967166 1.81875458 6.57981565
11.91183742 16.72665825 9.30280896
15.84345632 5.83312043 14.52415681
13.30298231 0.90468325 14.60730996
13.52970186 9.21224341 13.06207729
11.53489821 11.36060521 16.48943671
15.08517804 15.18393789 5.87470214
12.34991921 13.89135080 2.05228476
16.61988260 13.56321504 13.15194792
2.36548439 1.04231835 1.51399531
1.05464351 3.64910686 16.09289921
3.51382036 5.62525522 4.41618777
3.91644332 2.61639388 8.58516189
5.20802292 4.94387801 9.64805612
16.48991222 8.53533565 2.06349212
3.26057682 9.21366566 1.50202856
3.19841790 8.15538478 8.12382689
4.06672527 11.91658901 12.51990748
7.13883718 9.32451880 12.70515492
16.96302214 9.60787127 15.35431199
2.48727126 12.22466080 1.87513126
4.31943572 15.47817684 14.74065241
3.57276745 14.89645004 10.45630441
3.67964426 13.36767074 17.06722501
11.41352020 5.51460325 5.17711012
11.73793190 5.74699244 12.45754614
8.85950212 3.10313403 16.63479514
9.57465187 10.85593508 6.32610695
5.26908359 6.97400754 8.32883902
7.26099502 7.30555511 15.08644014
6.00408793 12.81858708 10.27977877
8.25050054 12.70109723 14.59210408
15.05077532 0.65312328 5.33674986
16.23373244 2.77769786 2.37460529
15.05203893 2.46776083 9.42982769
11.53943610 3.12541017 7.43500897
12.05269496 0.48362108 10.77653864
14.28715935 5.97564087 13.77173520
13.15315922 16.49042986 15.35779876
14.96480051 9.01822717 12.08297196
10.76088482 12.37864053 0.53212128
16.39637010 14.55635028 4.85895429
13.65519543 14.84577196 1.46219699
0.21657656 14.69800070 14.29026906
6.46064552 4.19515274 7.19902960
7.34581459 3.23973155 6.01577307
7.45894425 5.00183197 5.98503907
3.56417986 3.12879078 15.10669772
2.47822448 2.02658394 14.22294759
3.51872923 1.39965249 15.51951880
3.33063478 7.04379158 16.30061932
2.50382443 6.44583607 14.83169216
3.54863280 5.36294820 15.78674667
5.13928181 8.90995373 16.18610037
4.89821583 10.65971250 16.36718053
3.61241163 9.63653698 15.68600174
0.39011009 16.21423906 6.39522128
2.06207230 16.65688228 6.74922609
1.69462627 15.29311616 5.66495627
6.20423452 7.42140233 3.55206015
7.05056671 6.73581839 4.94683467
7.95025404 7.40643227 3.57969806
6.93814351 9.68360721 16.14671745
7.73949349 10.50532648 14.77955067
8.59640808 10.19201673 16.27995941
7.20503469 14.79305475 1.20824014
6.69866826 16.49894278 0.98893606
8.42002226 16.11554270 1.32136428
16.10730324 15.91422417 7.68118539
15.60567402 16.69177464 9.16979407
14.45200495 16.49601768 7.84057818
12.18457516 4.40863182 2.49384513
13.57106219 5.53452658 2.38315663
12.58913610 5.17719261 0.93825678
16.89028765 15.72970371 16.79478697
15.22979773 15.09900818 16.85699053
15.67277679 16.50918322 0.64851061
14.20847439 2.04154852 12.57653507
13.38709797 3.09338289 13.75235142
12.44103838 1.91482528 12.82546012
0.93715428 7.53859720 4.64608952
1.38855010 6.08137113 3.73300328
16.86307836 6.82537209 3.48644357
14.50644145 9.90580810 4.13124892
15.29074953 8.36344034 4.53459789
14.54661735 9.33584106 5.81326707
11.30257629 14.37584035 10.25332387
10.34334105 12.91456380 10.09552363
10.39379799 13.75705498 11.63906445
15.62258537 13.91770983 2.26533338
15.96852294 12.31051370 2.93416160
14.52650883 12.55118154 1.95098812
13.35102398 14.41640954 12.71475549
12.96659424 16.12766209 12.96875351
11.74147836 15.02948516 12.34910463
3.45589952 11.64963519 6.30283749
5.21925683 11.59706633 6.11727363
4.48321515 11.45666922 7.73308661
9.13280571 8.06444176 9.42126692
8.05646176 9.19704731 8.58277667
7.46012697 8.22694058 9.94895098
13.29049521 16.44615748 4.04069950
14.16621341 17.02643888 2.61640246
12.91951295 0.90662823 3.38267320
13.61732662 3.95098956 6.20041512
13.61849176 4.75778799 4.63272247
12.83689007 3.16891234 4.80234437
15.74307126 6.68520617 7.02226267
10.95784227 6.33106056 8.15277626
0.67237428 9.22777839 8.95389375
16.04326009 11.86397984 11.10666997
10.07346908 9.17273461 13.40962427
9.08962838 6.43790420 16.41437699
14.95944985 6.92202006 0.63794621
10.62049501 7.71293999 15.43743015
11.98763460 7.08746885 14.47364783
10.83924215 5.94961832 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) : 0.8462666E+04 (-0.5463167E+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 = -18546.56184291
-Hartree energ DENC = -32360.21059823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2976.47274857
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = -0.03276066
eigenvalues EBANDS = -1520.00759404
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8462.66627730 eV
energy without entropy = 8462.69903796 energy(sigma->0) = 8462.67719752
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1980
total energy-change (2. order) :-0.9970515E+04 (-0.9609249E+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 = -18546.56184291
-Hartree energ DENC = -32360.21059823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2976.47274857
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.01720510
eigenvalues EBANDS = -11490.57300859
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1507.84917149 eV
energy without entropy = -1507.86637659 energy(sigma->0) = -1507.85490653
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1036651E+04 (-0.1030303E+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 = -18546.56184291
-Hartree energ DENC = -32360.21059823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2976.47274857
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.01162950
eigenvalues EBANDS = -12527.21822871
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2544.49996721 eV
energy without entropy = -2544.51159671 energy(sigma->0) = -2544.50384371
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.2880036E+02 (-0.2868552E+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 = -18546.56184291
-Hartree energ DENC = -32360.21059823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2976.47274857
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.01165005
eigenvalues EBANDS = -12556.01861418
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2573.30033213 eV
energy without entropy = -2573.31198218 energy(sigma->0) = -2573.30421548
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.9117610E+00 (-0.9105448E+00)
number of electron 1204.0000532 magnetization
augmentation part 70.5865003 magnetization
Broyden mixing:
rms(total) = 0.10869E+02 rms(broyden)= 0.10863E+02
rms(prec ) = 0.11991E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18546.56184291
-Hartree energ DENC = -32360.21059823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2976.47274857
PAW double counting = 43329.67737571 -42309.07484769
entropy T*S EENTRO = 0.01164986
eigenvalues EBANDS = -12556.93037503
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2574.21209318 eV
energy without entropy = -2574.22374303 energy(sigma->0) = -2574.21597646
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.2761933E+03 (-0.9742412E+02)
number of electron 1204.0000457 magnetization
augmentation part 55.2321723 magnetization
Broyden mixing:
rms(total) = 0.51143E+01 rms(broyden)= 0.51116E+01
rms(prec ) = 0.53259E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1168
1.1168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18546.56184291
-Hartree energ DENC = -34821.63460332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3138.87932162
PAW double counting = 74318.44463217 -73333.07734869
entropy T*S EENTRO = 0.02455189
eigenvalues EBANDS = -9946.49733440
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2298.01882709 eV
energy without entropy = -2298.04337898 energy(sigma->0) = -2298.02701105
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.1326833E+02 (-0.5484270E+01)
number of electron 1204.0000452 magnetization
augmentation part 53.9289361 magnetization
Broyden mixing:
rms(total) = 0.23600E+01 rms(broyden)= 0.23596E+01
rms(prec ) = 0.24933E+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 = -18546.56184291
-Hartree energ DENC = -35304.75288953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3174.68604153
PAW double counting = 105627.95709274 -104642.72167982
entropy T*S EENTRO = 0.02358371
eigenvalues EBANDS = -9485.78460296
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2284.75050069 eV
energy without entropy = -2284.77408440 energy(sigma->0) = -2284.75836193
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.3939026E+01 (-0.9273585E+00)
number of electron 1204.0000455 magnetization
augmentation part 54.4182461 magnetization
Broyden mixing:
rms(total) = 0.94798E+00 rms(broyden)= 0.94788E+00
rms(prec ) = 0.10266E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4698
2.2532 1.0781 1.0781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18546.56184291
-Hartree energ DENC = -35562.82553449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3194.58278433
PAW double counting = 121037.82547994 -120052.71355892
entropy T*S EENTRO = 0.03606313
eigenvalues EBANDS = -9243.55866235
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2280.81147472 eV
energy without entropy = -2280.84753785 energy(sigma->0) = -2280.82349576
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.9086956E+00 (-0.2079231E+00)
number of electron 1204.0000452 magnetization
augmentation part 54.0574403 magnetization
Broyden mixing:
rms(total) = 0.20913E+00 rms(broyden)= 0.20901E+00
rms(prec ) = 0.25257E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4063
2.3100 1.3583 0.9785 0.9785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18546.56184291
-Hartree energ DENC = -35834.16387753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3213.71347550
PAW double counting = 131148.86460448 -130165.09355781
entropy T*S EENTRO = 0.03697708
eigenvalues EBANDS = -8989.10235450
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.90277914 eV
energy without entropy = -2279.93975622 energy(sigma->0) = -2279.91510483
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.3768727E-01 (-0.3725303E-01)
number of electron 1204.0000453 magnetization
augmentation part 54.1182531 magnetization
Broyden mixing:
rms(total) = 0.15659E+00 rms(broyden)= 0.15650E+00
rms(prec ) = 0.19337E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2929
2.2761 1.5017 0.9882 0.9882 0.7105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18546.56184291
-Hartree energ DENC = -35867.21875206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3215.26544402
PAW double counting = 131314.85774638 -130330.80041953
entropy T*S EENTRO = 0.03565182
eigenvalues EBANDS = -8957.92209067
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.94046641 eV
energy without entropy = -2279.97611823 energy(sigma->0) = -2279.95235035
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.3932253E-02 (-0.3399084E-01)
number of electron 1204.0000452 magnetization
augmentation part 54.1218887 magnetization
Broyden mixing:
rms(total) = 0.10036E+00 rms(broyden)= 0.10031E+00
rms(prec ) = 0.12798E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3047
2.1867 2.0291 1.0419 1.0419 0.8887 0.6398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18546.56184291
-Hartree energ DENC = -35883.19450252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3215.86213077
PAW double counting = 131031.90029560 -130047.75855989
entropy T*S EENTRO = 0.02507748
eigenvalues EBANDS = -8942.62079373
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.94439866 eV
energy without entropy = -2279.96947614 energy(sigma->0) = -2279.95275782
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.9676504E-02 (-0.4961851E-02)
number of electron 1204.0000452 magnetization
augmentation part 54.1230557 magnetization
Broyden mixing:
rms(total) = 0.41809E-01 rms(broyden)= 0.41790E-01
rms(prec ) = 0.66288E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3564
2.4452 2.4452 1.0671 1.0671 0.8872 0.8872 0.6956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18546.56184291
-Hartree energ DENC = -35909.18836809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3216.92130246
PAW double counting = 130781.39559482 -129797.13751495
entropy T*S EENTRO = 0.02421743
eigenvalues EBANDS = -8917.79190748
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.93472216 eV
energy without entropy = -2279.95893959 energy(sigma->0) = -2279.94279464
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.1242845E-01 (-0.2315693E-02)
number of electron 1204.0000452 magnetization
augmentation part 54.1123970 magnetization
Broyden mixing:
rms(total) = 0.25348E-01 rms(broyden)= 0.25334E-01
rms(prec ) = 0.40328E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3931
2.7661 2.4448 1.1584 1.1584 1.0301 1.0301 0.9341 0.6228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18546.56184291
-Hartree energ DENC = -35927.28928712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3217.62577232
PAW double counting = 130634.77789471 -129650.45970033
entropy T*S EENTRO = 0.02372929
eigenvalues EBANDS = -8900.44265622
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.92229371 eV
energy without entropy = -2279.94602300 energy(sigma->0) = -2279.93020347
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.6269017E-02 (-0.2305295E-02)
number of electron 1204.0000452 magnetization
augmentation part 54.1096053 magnetization
Broyden mixing:
rms(total) = 0.17863E-01 rms(broyden)= 0.17843E-01
rms(prec ) = 0.24681E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3626
2.8199 2.4448 1.1277 1.1277 1.1849 1.0287 1.0287 0.8310 0.6705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18546.56184291
-Hartree energ DENC = -35935.30795329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3217.83836743
PAW double counting = 130578.34823314 -129593.97914897
entropy T*S EENTRO = 0.02361289
eigenvalues EBANDS = -8892.68108952
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.91602469 eV
energy without entropy = -2279.93963758 energy(sigma->0) = -2279.92389566
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.9713855E-03 (-0.1119460E-02)
number of electron 1204.0000452 magnetization
augmentation part 54.1094120 magnetization
Broyden mixing:
rms(total) = 0.15516E-01 rms(broyden)= 0.15508E-01
rms(prec ) = 0.20033E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3364
2.8695 2.4254 1.1130 1.1130 1.3830 1.1877 0.9786 0.9786 0.6577 0.6577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18546.56184291
-Hartree energ DENC = -35937.12092033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3217.85521211
PAW double counting = 130589.62606342 -129605.24565542
entropy T*S EENTRO = 0.02372495
eigenvalues EBANDS = -8890.89543168
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.91505331 eV
energy without entropy = -2279.93877826 energy(sigma->0) = -2279.92296163
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.1213276E-02 (-0.1484316E-03)
number of electron 1204.0000452 magnetization
augmentation part 54.1092832 magnetization
Broyden mixing:
rms(total) = 0.81550E-02 rms(broyden)= 0.81519E-02
rms(prec ) = 0.11924E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4822
3.7043 2.5793 2.2833 1.1717 1.1717 0.9792 0.9792 0.9502 0.9502 0.8821
0.6532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18546.56184291
-Hartree energ DENC = -35938.63043897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3217.87151047
PAW double counting = 130616.22683142 -129631.83801491
entropy T*S EENTRO = 0.02381243
eigenvalues EBANDS = -8889.40949411
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.91384003 eV
energy without entropy = -2279.93765246 energy(sigma->0) = -2279.92177751
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.9313356E-03 (-0.7595637E-04)
number of electron 1204.0000452 magnetization
augmentation part 54.1087605 magnetization
Broyden mixing:
rms(total) = 0.42793E-02 rms(broyden)= 0.42743E-02
rms(prec ) = 0.58846E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4930
4.0406 2.5434 2.3394 1.0769 1.0769 1.1418 1.1418 1.0727 1.0727 0.9694
0.7755 0.6651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18546.56184291
-Hartree energ DENC = -35940.43968216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3217.86780404
PAW double counting = 130638.83387757 -129654.43541819
entropy T*S EENTRO = 0.02380663
eigenvalues EBANDS = -8887.60525023
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.91290870 eV
energy without entropy = -2279.93671533 energy(sigma->0) = -2279.92084424
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.6485615E-04 (-0.1090248E-03)
number of electron 1204.0000452 magnetization
augmentation part 54.1078936 magnetization
Broyden mixing:
rms(total) = 0.27872E-02 rms(broyden)= 0.27833E-02
rms(prec ) = 0.33967E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4586
4.3192 2.5866 2.3627 1.2242 1.2242 1.0460 1.0460 1.0918 1.0918 0.9598
0.6952 0.6952 0.6189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18546.56184291
-Hartree energ DENC = -35940.94958212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3217.86748285
PAW double counting = 130640.44143773 -129656.04529608
entropy T*S EENTRO = 0.02375147
eigenvalues EBANDS = -8887.09259132
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.91284384 eV
energy without entropy = -2279.93659531 energy(sigma->0) = -2279.92076100
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.6717179E-05 (-0.3205917E-04)
number of electron 1204.0000452 magnetization
augmentation part 54.1080461 magnetization
Broyden mixing:
rms(total) = 0.34645E-02 rms(broyden)= 0.34630E-02
rms(prec ) = 0.38496E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4780
4.5425 2.6121 2.4625 1.5081 0.9313 0.9313 1.1133 1.1133 1.0195 1.0195
1.0733 0.9681 0.6698 0.7278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18546.56184291
-Hartree energ DENC = -35940.85926780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3217.85378299
PAW double counting = 130642.14036151 -129657.74601235
entropy T*S EENTRO = 0.02374522
eigenvalues EBANDS = -8887.16741377
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.91285056 eV
energy without entropy = -2279.93659578 energy(sigma->0) = -2279.92076563
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.2566449E-04 (-0.5169660E-05)
number of electron 1204.0000452 magnetization
augmentation part 54.1080240 magnetization
Broyden mixing:
rms(total) = 0.13031E-02 rms(broyden)= 0.13025E-02
rms(prec ) = 0.15543E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5720
5.3599 2.9176 2.5407 2.0391 1.0408 1.0408 1.2371 1.2371 0.9989 0.9989
1.0183 0.8824 0.8824 0.6683 0.7181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18546.56184291
-Hartree energ DENC = -35940.89713680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3217.84700265
PAW double counting = 130647.64434661 -129663.25150221
entropy T*S EENTRO = 0.02374417
eigenvalues EBANDS = -8887.12123295
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.91282489 eV
energy without entropy = -2279.93656907 energy(sigma->0) = -2279.92073962
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) : 0.6368165E-05 (-0.1763829E-05)
number of electron 1204.0000452 magnetization
augmentation part 54.1080240 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1014.70409018
Ewald energy TEWEN = -18546.56184291
-Hartree energ DENC = -35940.80393728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3217.83773848
PAW double counting = 130648.77840798 -129664.38688490
entropy T*S EENTRO = 0.02373672
eigenvalues EBANDS = -8887.20383317
atomic energy EATOM = 55877.69970636
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2279.91281852 eV
energy without entropy = -2279.93655525 energy(sigma->0) = -2279.92073077
--------------------------------------------------------------------------------------------------------
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 -89.4560 2 -89.9354 3 -90.2641 4 -88.6320 5 -89.5994
6 -88.8482 7 -89.9711 8 -89.2120 9 -89.2141 10 -88.7984
11 -89.0126 12 -88.8193 13 -89.3698 14 -88.6785 15 -88.5440
16 -89.8202 17 -89.8710 18 -90.1039 19 -90.9741 20 -89.5589
21 -88.6074 22 -89.4456 23 -88.9652 24 -88.1551 25 -90.0800
26 -89.0083 27 -89.2537 28 -90.0224 29 -89.0673 30 -89.1206
31 -87.6337 32 -89.0999 33 -89.2848 34 -89.1206 35 -89.9565
36 -88.8003 37 -88.5093 38 -89.2389 39 -87.9258 40 -90.6106
41 -91.3356 42 -90.9126 43 -90.0753 44 -88.9526 45 -89.8263
46 -89.1562 47 -90.0727 48 -88.5086 49 -90.4524 50 -89.0994
51 -88.8465 52 -89.2739 53 -88.5107 54 -89.3198 55 -89.4120
56 -89.2284 57 -89.1942 58 -88.9307 59 -88.9895 60 -89.3488
61 -89.4204 62 -89.4331 63 -89.6714 64 -89.7377 65 -88.0289
66 -90.3704 67 -90.1593 68 -89.2553 69 -89.7831 70 -54.0020
71 -54.2148 72 -52.8049 73 -53.3775 74 -52.8137 75 -53.2793
76 -53.0401 77 -53.0318 78 -54.7261 79 -52.6817 80 -52.9209
81 -53.3246 82 -53.1853 83 -52.8590 84 -52.8009 85 -53.0473
86 -53.1575 87 -52.2109 88 -52.4446 89 -53.6141 90 -53.0453
91 -52.7574 92 -53.3437 93 -51.8415 94 -53.3361 95 -54.1596
96 -52.8259 97 -53.3784 98 -53.0677 99 -53.3193 100 -53.2290
101 -54.3601 102 -53.0952 103 -53.0482 104 -53.1010 105 -53.3257
106 -53.3037 107 -52.5327 108 -52.8334 109 -52.6804 110 -52.4882
111 -53.0895 112 -52.3770 113 -51.5407 114 -54.4907 115 -52.7934
116 -53.6996 117 -53.1373 118 -52.6070 119 -53.3091 120 -52.8370
121 -52.7496 122 -53.1195 123 -52.6115 124 -53.0751 125 -52.5887
126 -53.5614 127 -53.3454 128 -54.0321 129 -75.2751 130 -75.0201
131 -75.3035 132 -75.4000 133 -75.0279 134 -75.3454 135 -74.8753
136 -75.2327 137 -75.6906 138 -76.4830 139 -75.1464 140 -74.9321
141 -75.5449 142 -75.5267 143 -74.5874 144 -75.6641 145 -75.9398
146 -75.6188 147 -75.9440 148 -77.2958 149 -76.0733 150 -75.5496
151 -75.5210 152 -75.2994 153 -75.0915 154 -75.2057 155 -75.5430
156 -75.5037 157 -75.2775 158 -75.6290 159 -75.5732 160 -75.4028
161 -74.3531 162 -75.1324 163 -71.4981 164 -74.4124 165 -74.9736
166 -74.9568 167 -75.2866 168 -74.8085 169 -75.3854 170 -75.0072
171 -75.2306 172 -74.8583 173 -75.2236 174 -74.8939 175 -75.1303
176 -75.1200 177 -74.6639 178 -73.4975 179 -76.0242 180 -75.9684
181 -76.0790 182 -77.2614 183 -75.6364 184 -75.5390 185 -75.1600
186 -75.3699 187 -75.0593 188 -75.3714 189 -74.1609 190 -75.8048
191 -76.4803 192 -75.6922 193 -74.8584 194 -75.4978 195 -75.0270
196 -75.3894 197 -75.4457 198 -75.3848 199 -75.4685 200 -75.3373
201 -75.2524 202 -75.1017 203 -75.4412 204 -75.3883 205 -75.4189
206 -75.3408 207 -75.1520 208 -75.6266 209 -75.5836 210 -75.3468
211 -75.3899 212 -75.4843 213 -75.3619 214 -75.3110 215 -75.5235
216 -75.1570 217 -36.7457 218 -35.7998 219 -35.1174 220 -36.9639
221 -35.7591 222 -37.0913 223 -35.1350 224 -35.0348 225 -35.4338
226 -34.8920 227 -33.9436 228 -35.2715 229 -37.6327 230 -35.1939
231 -35.4098 232 -35.3971 233 -36.6362 234 -36.6431 235 -35.5910
236 -35.9930 237 -35.3893 238 -37.6347 239 -37.9881 240 -36.9216
241 -37.1543 242 -36.6929 243 -37.0733 244 -37.0002 245 -37.0164
246 -36.5855 247 -36.7865 248 -37.2181 249 -37.0580 250 -36.5756
251 -36.8768 252 -36.8925 253 -37.0585 254 -36.1759 255 -36.1229
256 -36.8726 257 -36.9804 258 -36.4294 259 -37.1174 260 -36.0686
261 -37.3409 262 -38.0462 263 -36.8425 264 -37.2376 265 -36.9715
266 -37.0835 267 -37.1406 268 -37.0186 269 -36.8132 270 -37.1944
271 -37.2661 272 -36.9251 273 -37.7375 274 -37.9154 275 -36.9527
276 -37.1758 277 -36.8159 278 -37.2072 279 -36.9394 280 -37.0353
281 -36.4705 282 -36.5982 283 -37.2156 284 -37.0811 285 -36.7144
286 -36.8000 287 -36.8192 288 -37.1106 289 -36.1525 290 -36.6065
291 -36.8587 292 -36.9891 293 -36.3482 294 -37.0667 295 -36.0997
296 -37.3853 297 -38.2367 298 -36.8924 299 -37.0918 300 -36.9028
301 -37.1235 302 -37.2590 303 -36.9832 304 -37.0069 305 -37.1717
306 -37.4175 307 -37.1681 308 -36.5551 309 -36.5405 310 -36.6577
311 -36.7487 312 -36.7228 313 -36.7714 314 -36.5709 315 -36.6128
316 -36.6308 317 -36.2960 318 -36.1603 319 -36.5124 320 -37.0581
321 -36.9480 322 -37.1172 323 -36.3385 324 -36.4208 325 -36.4102
326 -35.5251 327 -35.4996 328 -35.5156 329 -37.6628 330 -38.0551
331 -38.0408 332 -36.8388 333 -36.6848 334 -36.8336 335 -37.5630
336 -37.4199 337 -37.1605 338 -37.1378 339 -37.1144 340 -37.2681
341 -36.4888 342 -36.5493 343 -36.4443 344 -37.1356 345 -37.2044
346 -37.2334 347 -36.6458 348 -36.6555 349 -36.6221 350 -36.6675
351 -36.5915 352 -36.5257 353 -36.9844 354 -36.9409 355 -36.9065
356 -36.5184 357 -36.6058 358 -36.4954 359 -36.8419 360 -36.8534
361 -36.9735 362 -36.4355 363 -36.4952 364 -36.4894 365 -37.3695
366 -37.6020 367 -37.5022 368 -37.1110 369 -37.1771 370 -37.3163
371 -39.1926 372 -36.6998 373 -37.0059 374 -39.7339 375 -39.5319
376 -38.9429 377 -39.7494 378 -36.3293 379 -36.4828 380 -36.1821
E-fermi : 0.8213 XC(G=0): -7.2156 alpha+bet : -6.6907
Fermi energy: 0.8213054905
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6940 2.00000
2 -21.2429 2.00000
3 -20.6556 2.00000
4 -20.5157 2.00000
5 -20.5052 2.00000
6 -20.3968 2.00000
7 -20.3384 2.00000
8 -20.2459 2.00000
9 -20.2378 2.00000
10 -20.1999 2.00000
11 -20.1854 2.00000
12 -20.1587 2.00000
13 -20.1381 2.00000
14 -20.0985 2.00000
15 -20.0964 2.00000
16 -20.0772 2.00000
17 -20.0175 2.00000
18 -19.9192 2.00000
19 -19.8665 2.00000
20 -19.8198 2.00000
21 -19.7956 2.00000
22 -19.7692 2.00000
23 -19.7394 2.00000
24 -19.7162 2.00000
25 -19.6918 2.00000
26 -19.6678 2.00000
27 -19.6626 2.00000
28 -19.6363 2.00000
29 -19.6293 2.00000
30 -19.6128 2.00000
31 -19.5760 2.00000
32 -19.5525 2.00000
33 -19.5108 2.00000
34 -19.4754 2.00000
35 -19.4659 2.00000
36 -19.4475 2.00000
37 -19.4148 2.00000
38 -19.3976 2.00000
39 -19.3368 2.00000
40 -19.3173 2.00000
41 -19.3024 2.00000
42 -19.2954 2.00000
43 -19.2773 2.00000
44 -19.2686 2.00000
45 -19.2339 2.00000
46 -19.2172 2.00000
47 -19.1941 2.00000
48 -19.1847 2.00000
49 -19.1837 2.00000
50 -19.1401 2.00000
51 -19.1324 2.00000
52 -19.1152 2.00000
53 -19.1144 2.00000
54 -19.0817 2.00000
55 -19.0707 2.00000
56 -19.0464 2.00000
57 -19.0270 2.00000
58 -19.0134 2.00000
59 -19.0020 2.00000
60 -18.9912 2.00000
61 -18.9637 2.00000
62 -18.9421 2.00000
63 -18.9349 2.00000
64 -18.9303 2.00000
65 -18.9000 2.00000
66 -18.8607 2.00000
67 -18.8529 2.00000
68 -18.8404 2.00000
69 -18.8387 2.00000
70 -18.7980 2.00000
71 -18.7740 2.00000
72 -18.7686 2.00000
73 -18.7607 2.00000
74 -18.7246 2.00000
75 -18.6969 2.00000
76 -18.6543 2.00000
77 -18.6254 2.00000
78 -18.6234 2.00000
79 -18.6124 2.00000
80 -18.5517 2.00000
81 -18.4913 2.00000
82 -18.3414 2.00000
83 -18.3007 2.00000
84 -18.2800 2.00000
85 -18.0631 2.00000
86 -17.9578 2.00000
87 -17.1546 2.00000
88 -15.1206 2.00000
89 -13.6114 2.00000
90 -13.5408 2.00000
91 -13.2205 2.00000
92 -13.0365 2.00000
93 -12.9422 2.00000
94 -12.8376 2.00000
95 -12.7654 2.00000
96 -12.7329 2.00000
97 -12.7279 2.00000
98 -12.6632 2.00000
99 -12.6144 2.00000
100 -12.5493 2.00000
101 -12.5156 2.00000
102 -12.4737 2.00000
103 -12.4528 2.00000
104 -12.4124 2.00000
105 -12.3912 2.00000
106 -12.3627 2.00000
107 -12.3304 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 0.012 -0.014 0.005 0.022 -0.026
26.679 37.233 0.003 0.016 -0.019 0.006 0.030 -0.036
0.002 0.003 4.273 0.001 0.002 7.968 0.001 0.003
0.012 0.016 0.001 4.273 0.000 0.001 7.968 0.001
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0.005 0.006 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 -0.036 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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0.405 -0.219 -0.023 -0.945 -0.301 0.004 0.261 0.127
0.471 -0.341 0.059 -0.306 -1.345 -0.012 0.127 0.425
------------------------ 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 -5182.61905 -8386.56169 -4978.02153 649.47618 -1723.11694 940.65176
Hartree 13026.26103 10432.13395 12482.35873 416.39215 -1728.31227 449.40969
E(xc) -4970.41029 -4971.55880 -4968.71903 1.45430 0.59337 1.35920
Local -22800.96429-17051.40597-22382.92019 -1031.89587 3504.22398 -1314.83849
n-local -576.72001 -582.74183 -540.95370 -12.37958 -3.65108 6.94340
augment 254.91694 256.71062 245.71340 0.64569 -2.26531 -5.07398
Kinetic 19067.86545 19130.79592 18907.02914 -20.18352 -37.13844 -104.72196
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -166.9661249 -157.9237122 -220.8090860 3.5093501 10.3333107 -26.2703658
in kB -53.2995443 -50.4129919 -70.4874937 1.1202677 3.2986377 -8.3861234
external PRESSURE = -58.0666766 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
17.064250000 0.000000000 0.000000000 0.058602048 0.000000000 0.000000000
0.000000000 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.064250000 17.150000000 17.150000000 0.058602048 0.058309038 0.058309038
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.159E+02 -.433E+02 -.457E+01 0.178E+02 0.480E+02 0.656E+01 -.188E+01 -.471E+01 -.199E+01 -.105E-04 -.188E-04 0.687E-03
-.407E+02 0.229E+02 0.438E+02 0.449E+02 -.254E+02 -.464E+02 -.411E+01 0.251E+01 0.251E+01 -.783E-04 -.123E-04 0.554E-03
0.286E+02 -.114E+02 0.396E+02 -.325E+02 0.126E+02 -.433E+02 0.375E+01 -.118E+01 0.373E+01 -.663E-04 -.454E-04 0.400E-03
0.361E+02 -.943E+01 0.253E+02 -.393E+02 0.119E+02 -.290E+02 0.311E+01 -.250E+01 0.370E+01 0.101E-03 -.442E-05 0.220E-03
0.907E+01 0.401E+02 0.129E+02 -.833E+01 -.452E+02 -.146E+02 -.725E+00 0.512E+01 0.166E+01 0.204E-03 -.156E-03 0.432E-03
0.360E+02 0.967E+01 -.467E+02 -.390E+02 -.998E+01 0.513E+02 0.292E+01 0.311E+00 -.457E+01 0.249E-03 -.139E-03 0.599E-03
0.872E+01 -.406E+02 0.302E+02 -.725E+01 0.453E+02 -.329E+02 -.145E+01 -.467E+01 0.270E+01 0.107E-03 -.337E-03 0.436E-03
0.399E+02 0.333E+02 0.436E+02 -.433E+02 -.360E+02 -.470E+02 0.330E+01 0.262E+01 0.335E+01 0.201E-03 -.538E-04 0.400E-03
0.342E+02 -.171E+02 -.140E+02 -.374E+02 0.186E+02 0.185E+02 0.321E+01 -.150E+01 -.443E+01 0.207E-03 -.215E-03 0.373E-03
-.250E+02 -.359E+02 0.106E+02 0.273E+02 0.402E+02 -.128E+02 -.227E+01 -.436E+01 0.220E+01 0.988E-05 0.346E-03 -.283E-03
-.279E+02 0.265E+02 -.393E+01 0.320E+02 -.301E+02 0.504E+01 -.401E+01 0.359E+01 -.110E+01 0.354E-04 0.234E-04 0.603E-04
0.180E+02 0.289E+02 0.214E+02 -.213E+02 -.313E+02 -.252E+02 0.317E+01 0.240E+01 0.381E+01 -.225E-03 0.139E-03 -.337E-03
-.271E+02 0.291E+02 -.256E+02 0.298E+02 -.334E+02 0.277E+02 -.269E+01 0.427E+01 -.209E+01 -.998E-04 -.422E-03 0.132E-03
-.398E+01 -.432E+02 -.338E+02 0.475E+01 0.473E+02 0.371E+02 -.770E+00 -.413E+01 -.328E+01 -.131E-03 -.146E-03 0.232E-03
0.344E+02 -.338E+01 -.300E+01 -.403E+02 0.204E+01 0.330E+01 0.569E+01 0.131E+01 -.287E+00 -.550E-04 -.320E-03 0.250E-03
0.427E+02 0.302E+02 0.159E+02 -.476E+02 -.318E+02 -.183E+02 0.480E+01 0.160E+01 0.231E+01 -.516E-04 -.103E-04 0.530E-03
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0.584E+01 0.473E+02 -.482E+02 -.549E+01 -.498E+02 0.529E+02 -.352E+00 0.247E+01 -.472E+01 -.462E-03 0.400E-04 0.184E-03
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0.361E+01 -.533E+02 0.141E+02 -.381E+01 0.581E+02 -.165E+02 0.193E+00 -.486E+01 0.231E+01 -.396E-04 0.166E-04 0.105E-04
0.298E+02 -.137E+02 -.450E+02 -.330E+02 0.139E+02 0.495E+02 0.314E+01 -.114E+00 -.443E+01 -.164E-03 -.107E-04 0.691E-04
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0.879E+01 -.455E+02 -.187E+02 -.102E+02 0.505E+02 0.200E+02 0.137E+01 -.501E+01 -.136E+01 0.409E-04 0.260E-04 -.217E-03
0.107E+02 -.222E+02 -.430E+02 -.111E+02 0.231E+02 0.484E+02 0.385E+00 -.948E+00 -.541E+01 0.145E-03 0.217E-03 0.576E-04
0.995E+01 -.532E+02 0.198E+02 -.103E+02 0.581E+02 -.221E+02 0.386E+00 -.490E+01 0.231E+01 0.113E-03 -.329E-04 0.233E-03
0.344E+02 0.186E+02 0.170E+02 -.388E+02 -.215E+02 -.185E+02 0.428E+01 0.294E+01 0.153E+01 0.112E-03 0.143E-03 0.441E-04
0.234E+02 -.577E+02 -.648E+02 -.219E+02 0.621E+02 0.712E+02 -.146E+01 -.446E+01 -.640E+01 0.391E-03 0.302E-03 0.614E-03
0.793E+01 0.238E+02 -.407E+02 -.118E+02 -.272E+02 0.432E+02 0.379E+01 0.337E+01 -.240E+01 0.142E-03 0.235E-04 -.859E-05
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-.226E+02 -.267E+01 0.909E+02 0.214E+02 0.535E+01 -.986E+02 0.114E+01 -.268E+01 0.776E+01 0.257E-03 -.804E-03 0.574E-03
0.222E+01 0.102E+03 0.409E+02 -.237E+01 -.110E+03 -.442E+02 0.153E+00 0.759E+01 0.335E+01 0.784E-04 0.244E-03 -.719E-05
-.289E+02 0.487E+02 0.638E+02 0.315E+02 -.528E+02 -.705E+02 -.258E+01 0.411E+01 0.671E+01 -.159E-03 0.257E-05 -.278E-03
-.576E+02 0.479E+02 0.106E+02 0.640E+02 -.524E+02 -.132E+02 -.629E+01 0.444E+01 0.263E+01 0.313E-04 0.257E-04 -.194E-03
0.371E+02 -.320E+02 0.123E+02 -.411E+02 0.362E+02 -.119E+02 0.388E+01 -.419E+01 -.394E+00 -.685E-04 0.427E-03 -.680E-04
-.205E+02 -.300E+01 0.603E+02 0.236E+02 0.392E+01 -.648E+02 -.308E+01 -.909E+00 0.451E+01 0.351E-03 0.259E-03 -.297E-03
0.187E+02 0.431E+02 0.102E+02 -.215E+02 -.481E+02 -.112E+02 0.282E+01 0.499E+01 0.104E+01 0.206E-03 0.322E-04 0.795E-04
-----------------------------------------------------------------------------------------------
-.159E+02 0.166E+02 0.295E+02 0.924E-13 0.263E-12 0.156E-11 0.159E+02 -.167E+02 -.294E+02 -.294E-02 0.125E-01 -.860E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.67918 1.48196 17.06884 0.077606 0.026995 0.084774
4.48936 1.47389 6.59068 -0.083891 0.008000 -0.057922
16.79159 4.72591 0.68458 0.012678 0.031336 0.025099
5.30879 4.12213 5.05315 -0.039278 -0.017024 -0.028557
1.69283 1.81388 9.00664 0.071753 0.011296 0.075234
4.79637 1.79517 13.45626 -0.080664 -0.004659 -0.108794
1.63060 4.66884 10.61288 -0.020336 -0.035916 -0.116379
4.60401 4.61593 11.99202 0.085453 -0.017946 0.055515
0.30263 7.88803 17.00246 -0.074464 0.024468 0.004220
4.32356 7.13244 6.15014 0.023087 -0.007821 -0.039932
1.15900 10.23150 2.23031 -0.009394 0.033829 -0.028335
4.18747 9.48910 3.75796 -0.091552 -0.012102 0.092682
1.47125 6.44628 7.93822 0.057682 -0.065492 0.008683
4.92883 6.83546 14.42783 0.040299 0.010975 -0.048647
5.05274 9.97622 13.85893 0.008050 -0.010481 0.017917
1.37719 13.25095 0.05163 0.013706 -0.003988 0.059161
4.46980 13.77485 7.05442 0.001364 -0.053404 -0.096398
1.67837 15.88372 2.19534 0.011929 0.008356 -0.055639
4.11385 15.98144 4.65118 -0.075615 -0.002069 0.100671
1.46865 14.59301 7.97822 -0.059324 0.094698 0.018254
4.41097 13.02181 14.78879 -0.086665 0.032241 -0.062524
1.60284 16.18397 10.72465 -0.005574 0.027548 -0.066202
4.62472 15.86223 12.37549 -0.029190 0.017877 0.093682
6.86945 2.10416 15.69937 -0.052783 -0.051308 0.012090
9.93342 1.59602 6.54006 0.054291 0.010158 -0.078785
7.02633 5.23310 2.94265 -0.020669 0.107946 -0.063874
9.69988 4.05870 4.27651 0.069575 -0.019487 0.091139
7.23443 1.45434 8.43246 -0.009439 0.014573 0.121408
9.82735 2.04098 14.62359 0.018135 -0.006776 -0.059523
7.48418 4.33728 9.99512 -0.023366 0.002924 -0.070401
9.75530 4.37585 12.43894 -0.011831 -0.035871 0.009413
7.19090 7.00120 0.32775 -0.184853 0.016821 0.037677
9.93847 7.34624 5.65869 -0.001378 0.016419 -0.125284
6.95511 9.88774 2.01692 0.026857 -0.003051 -0.099666
9.69513 10.17000 3.88862 0.054401 -0.001633 0.124115
7.61306 6.85579 7.90046 0.010141 -0.010786 0.062201
7.60155 11.17306 11.32064 -0.059895 -0.018139 -0.053185
10.21889 11.37035 12.86666 0.066764 -0.041092 0.101594
7.15339 12.18774 16.60809 0.026769 -0.004778 0.014532
10.19511 13.24454 6.58779 0.010244 -0.015737 -0.063138
7.08154 15.96811 3.33091 0.113999 -0.010052 -0.212092
9.94022 15.98228 4.69847 0.112500 -0.006930 0.066458
7.43492 13.64098 8.61889 0.032510 -0.008940 0.062288
10.18092 13.78718 14.77503 -0.026126 0.015327 -0.057650
7.32278 16.13875 10.60506 0.069088 0.021680 -0.116416
9.53817 16.50548 13.01926 0.009397 -0.003089 0.090473
12.27718 1.15356 16.71888 0.020747 -0.031280 0.046134
15.89002 1.31247 7.53012 -0.081299 -0.057294 -0.069837
14.00160 3.25485 1.48712 0.025113 0.026371 0.025278
15.30937 2.99032 4.65381 0.007748 -0.085974 -0.033591
12.85097 1.79930 8.96475 -0.053307 -0.017924 0.019566
15.38001 0.15136 15.57904 0.055274 -0.044532 -0.016629
12.96133 3.86861 11.43612 -0.020081 -0.080684 -0.004503
15.82090 5.01664 12.26929 0.032671 0.020839 0.113702
13.20055 8.02158 16.96553 -0.014839 0.045751 0.007844
16.91346 5.51851 5.57912 0.051874 -0.045462 -0.100171
12.07605 10.55515 1.53742 0.006690 0.006041 -0.075113
16.71340 10.30187 5.16334 0.049707 0.058505 0.011762
15.21877 8.17050 14.39343 -0.002987 -0.020466 -0.078001
12.29896 12.13961 11.09811 0.019229 0.029923 -0.069751
14.85602 11.26779 12.93741 -0.016037 -0.062137 0.108204
12.56815 13.57243 16.83021 -0.009432 -0.010945 0.086679
15.95747 13.07286 6.79927 0.005777 -0.010181 -0.090516
11.89410 16.26116 2.01809 -0.012369 -0.011146 -0.048903
14.28862 13.41590 4.30960 -0.014327 -0.033171 -0.007109
13.11234 13.25468 8.49082 -0.053032 0.014087 0.082869
15.58797 13.28047 15.27491 0.009335 -0.008070 -0.069302
13.57095 15.77171 10.68256 -0.051465 -0.017987 -0.043815
16.10647 15.95208 12.73898 -0.058536 -0.022185 0.102082
1.36356 0.57066 1.55496 -0.091010 -0.059656 -0.013187
0.90387 3.41851 0.01495 -0.060032 -0.039607 -0.046701
4.01734 5.43116 5.37747 0.020424 0.062201 -0.017233
3.21084 2.14685 7.87280 -0.014781 -0.019682 -0.031265
5.79211 5.02196 10.58418 -0.004618 0.024473 0.026931
16.96418 9.11864 1.25464 0.035225 -0.029880 -0.013071
2.76999 9.21207 2.49446 0.004921 -0.020429 0.008012
2.81647 7.56917 7.26882 0.023628 0.005631 0.000648
17.05713 8.39278 9.18372 0.074817 -0.072379 0.009988
3.97148 11.55738 13.55808 0.104165 0.047036 -0.020055
6.41621 10.12147 12.44489 -0.008959 0.046307 0.002259
16.87007 8.50732 15.27697 0.013435 0.033052 0.067736
1.44684 12.03100 1.55670 -0.093692 -0.034648 -0.059541
4.80181 14.80696 14.00120 -0.123837 -0.018320 -0.047225
3.13156 15.33222 11.37053 0.003697 -0.027973 -0.000416
3.03639 12.98256 16.24989 -0.030305 -0.017367 -0.041909
10.44087 5.76083 4.71802 -0.090545 0.025998 -0.036651
11.46895 4.95881 11.73176 -0.005370 0.042361 -0.012873
8.52251 2.92251 15.60090 0.045967 0.069027 0.009097
10.11004 11.45864 5.56896 -0.109591 0.060879 -0.038353
5.79513 7.27820 7.40065 -0.000035 0.013703 -0.016679
6.47801 6.75216 15.63678 -0.040689 -0.025705 0.040410
6.86595 12.26209 9.86668 0.075976 -0.019873 -0.023562
8.78161 12.88154 15.55230 -0.063843 0.007683 0.041835
15.77399 1.43937 5.61665 -0.058613 0.065903 0.047465
15.22188 2.54543 2.73674 -0.096001 -0.048141 0.057662
14.60398 2.32135 8.42708 0.013541 0.042485 -0.017212
11.60203 2.01766 7.42414 -0.019417 0.010660 0.047367
12.64952 0.12857 9.91414 0.058969 0.033595 0.000526
15.32977 6.33482 13.67856 0.107293 0.050595 -0.037677
13.51469 0.37024 15.54908 -0.053901 0.003218 -0.022293
11.71210 6.99071 7.69526 0.005597 0.064339 0.006918
14.61566 9.39865 13.05975 0.123992 0.027559 0.010543
11.73700 11.93582 0.26243 0.097723 -0.041996 -0.024914
15.52128 14.26971 5.45454 -0.025790 -0.021099 0.063633
12.58691 14.64804 1.28364 -0.140833 -0.029723 -0.029774
16.32584 14.38486 13.83234 -0.109655 -0.020588 -0.037960
6.77820 4.16516 6.15158 0.029299 -0.010801 0.052774
3.46416 2.11613 14.69007 0.036931 0.026637 0.089513
3.42530 6.39556 15.42295 0.003261 -0.026810 0.087443
4.70197 9.80110 15.72434 0.118163 0.032006 -0.004184
1.38416 15.81565 6.58221 0.065472 -0.069654 0.014793
7.06503 6.82667 3.85899 0.000068 -0.094888 0.046447
7.62068 10.48039 15.86961 -0.057628 0.050203 -0.038837
7.38455 15.85070 1.54847 -0.088282 -0.056676 0.061701
15.49696 16.72319 8.07537 0.083680 0.048892 0.039220
13.01519 4.75045 1.85838 0.025032 0.017213 -0.046644
15.83480 16.00264 16.83152 -0.097587 0.060299 0.003315
13.28875 2.60502 12.77076 -0.014418 0.089155 0.018359
0.56027 6.59079 4.23923 -0.002480 0.018566 0.056026
15.12428 9.39252 4.88017 -0.042778 -0.058879 -0.013425
11.00178 13.47136 10.78086 0.008028 0.043294 0.005670
15.16557 13.02002 2.70500 -0.018397 0.044562 0.004648
12.79210 15.26728 12.30376 0.079496 0.046661 -0.004780
4.40350 11.95417 6.75350 0.036777 0.058198 0.079600
8.10784 8.21012 9.06370 -0.072852 0.011774 -0.067564
13.19220 17.02623 3.11350 -0.033681 0.017631 0.069571
13.69284 3.77612 5.12118 -0.034225 0.080200 0.045207
11.35877 6.90374 15.35907 -0.013248 -0.037871 0.003070
4.65060 2.62454 5.41468 -0.027296 -0.027774 -0.010815
5.75889 4.27509 3.44725 -0.107718 -0.063703 0.019635
0.36282 1.69957 8.04966 0.034798 0.026907 -0.028614
1.81781 0.52108 10.02904 -0.001817 -0.004245 0.002960
4.75944 3.01561 12.35676 0.003656 -0.005544 -0.008362
1.52574 3.14566 9.99245 -0.007427 -0.002044 0.002569
4.96293 5.61633 13.25916 0.012715 0.006877 -0.000078
2.97832 4.81010 11.55266 -0.019883 0.023502 0.032813
16.25004 1.39840 16.31813 -0.110838 0.015094 -0.044063
16.74146 6.26784 0.09821 -0.014985 -0.013842 0.002152
4.30903 8.27322 4.90468 -0.004192 -0.006447 0.007200
5.61142 9.69475 2.97591 0.042352 0.005616 -0.009030
0.96027 5.35844 6.79733 0.070908 -0.041984 0.045684
1.86676 5.69281 9.33608 0.024448 -0.015751 0.001989
4.76634 8.28763 13.59239 -0.007614 -0.009344 0.001757
0.09706 7.35374 8.20298 -0.130248 0.076016 0.026881
4.27397 14.65710 5.61916 0.004271 0.003408 -0.005939
1.65269 14.75355 0.95387 0.010913 0.003170 0.009328
4.07298 0.13599 5.64793 -0.000486 0.004201 -0.000895
5.60280 16.05922 3.84797 -0.143955 0.018079 0.046357
3.00327 15.90918 3.38653 -0.017349 -0.004542 -0.028528
3.08458 14.09643 7.95642 0.045515 -0.020398 0.057521
0.24693 13.47429 7.69584 0.031411 -0.032534 0.047085
1.12744 15.18632 9.47390 -0.033042 0.001549 -0.003755
4.56373 0.32140 12.77087 -0.013926 0.000559 -0.003573
5.91004 15.72108 11.31421 -0.058100 -0.036203 -0.000587
16.94335 13.16093 16.34661 -0.025846 -0.000767 -0.006723
9.62592 2.88654 5.50061 -0.002907 -0.003236 -0.004427
8.35813 4.29460 3.33927 -0.004689 -0.038937 -0.046690
8.60566 1.34756 7.49285 0.010695 -0.023196 0.000837
5.91453 1.23667 7.42616 0.017822 -0.036016 -0.002793
7.21746 0.30245 9.60917 -0.001585 0.005604 0.006337
10.13657 2.86976 13.23611 0.006695 -0.004601 -0.012414
7.18932 2.90268 9.18031 -0.009283 -0.007146 -0.004252
9.13646 5.39171 13.46491 -0.035283 0.024494 0.034010
8.70690 4.11255 11.06194 0.067452 -0.027004 0.046765
6.25289 1.79413 14.19839 0.166851 -0.007492 0.050495
6.84647 5.68378 1.34738 -0.021556 -0.011653 0.006671
9.80324 8.69248 4.67986 0.002785 -0.001188 -0.000510
7.00596 8.42612 1.17141 -0.013940 0.003356 0.002734
10.86920 10.34116 2.69593 0.009192 -0.000644 -0.007412
8.25025 10.10307 3.09549 -0.068052 0.002348 -0.021901
8.62645 6.97971 6.58448 -0.063644 -0.023548 0.021959
7.84104 5.44230 8.76616 0.022839 -0.000755 -0.014843
10.08963 10.04816 13.83041 0.004851 -0.005650 0.004067
10.81737 12.62380 13.73026 0.058749 0.008968 -0.009490
11.28706 10.95517 11.66225 -0.005031 -0.069321 -0.036753
8.77586 11.87208 12.26112 -0.079158 0.083927 -0.006865
8.81273 6.92857 0.05699 0.215455 -0.014025 -0.032564
6.84681 11.19828 1.08593 -0.006053 0.004748 -0.004864
10.23177 14.61367 5.57129 0.014179 -0.001036 0.001198
10.15157 0.20539 5.57516 0.013985 0.016159 0.005421
10.64548 16.02900 3.18725 -0.049942 -0.014310 0.003020
8.27594 15.92992 4.36467 -0.013434 -0.009990 0.081720
8.79609 13.37183 7.58778 -0.007862 -0.000978 0.000879
5.99900 14.02378 7.74453 0.037354 0.037915 0.016808
9.74899 15.09514 13.84203 -0.017121 0.003835 0.000353
7.79672 14.92485 9.58581 0.025710 0.008435 0.001558
9.31075 0.52810 14.15170 -0.018297 -0.012846 -0.002228
8.38020 16.36964 11.84504 -0.008989 0.006668 -0.005004
5.77892 12.65258 15.63454 0.064913 -0.000071 0.030069
11.59320 0.18955 0.75941 -0.033970 -0.013086 0.002195
13.17182 2.28673 0.49043 -0.014120 -0.011487 -0.032414
16.53493 4.08113 4.87246 0.105044 0.054161 0.007938
12.57990 3.04296 10.03848 -0.028510 -0.002552 -0.000818
0.21179 5.11260 11.39246 -0.020382 0.026967 -0.002804
14.45681 4.73298 11.34537 -0.010283 0.022926 -0.066145
11.12849 1.80478 15.73107 -0.013225 0.027810 -0.011717
14.21598 7.45125 0.97792 -0.027759 0.045293 0.091722
12.40460 9.25592 0.54487 -0.040207 0.042889 0.014496
16.36379 11.67453 6.02716 0.010902 -0.010910 -0.005693
0.42357 10.55265 3.71605 0.006256 0.019930 -0.001655
15.53716 6.13476 6.23309 -0.168950 0.060034 0.059405
11.17669 7.79611 6.64821 0.089663 0.032231 0.058247
15.21632 11.88555 14.44115 -0.000649 -0.007898 0.016250
16.20316 11.55279 12.01262 0.139689 0.023961 -0.075833
13.60340 12.04501 12.14529 0.005946 0.051202 0.022022
14.06538 8.35707 15.60300 -0.043139 0.026351 0.007956
12.15363 6.83211 16.55212 -0.029392 -0.059009 0.013589
14.52057 12.94027 7.66221 0.015597 -0.025215 -0.005736
11.68995 13.33795 7.50077 -0.007915 0.005777 -0.003027
12.91128 11.98816 9.54933 0.027778 -0.016017 -0.021846
13.46504 14.60590 9.42808 0.015462 0.013043 -0.001528
15.81271 17.08578 13.95920 0.015686 -0.001503 -0.017658
0.48913 16.24103 11.96050 0.063280 0.031064 0.013849
15.09142 16.00713 11.40263 0.067799 0.021021 -0.016819
14.14596 13.51666 16.15437 0.016150 0.002694 0.007234
11.51323 14.18698 15.70861 0.029494 0.050578 0.006516
16.84447 4.80600 2.16383 0.003415 0.003151 -0.000673
1.63275 0.97154 16.06719 0.055016 -0.012374 -0.018750
3.91587 10.74345 4.49001 -0.003043 0.002619 0.011845
0.21435 8.00863 10.19231 0.015104 -0.007880 -0.004750
1.75173 7.63811 17.04683 0.120931 -0.018089 0.001406
16.03061 8.77225 9.16797 -0.145870 0.031989 -0.006917
6.96113 0.80891 16.45137 -0.000924 -0.009525 -0.003057
5.90648 2.96671 16.45396 -0.044213 0.021376 0.019388
10.67166 3.42487 3.33889 0.047094 -0.016236 -0.015977
8.32523 10.11222 10.58583 0.021146 -0.017941 -0.019926
7.01983 13.36337 0.41555 -0.001709 0.004471 0.022643
10.74661 16.87004 12.27450 0.085765 0.018440 -0.036629
15.30913 4.13049 0.46699 -0.054772 -0.016137 -0.007884
16.04643 3.80439 13.11015 0.002252 0.001201 0.009214
0.60450 9.54544 6.01810 0.052701 -0.016616 0.025700
13.28643 10.76337 2.36514 0.082622 0.008954 0.036665
12.10156 7.65945 8.47653 0.020536 0.002816 0.010511
12.54122 6.37177 7.31890 0.080959 -0.037708 -0.022928
13.10724 14.29869 4.11969 -0.076692 0.038078 -0.009961
0.55259 15.53731 3.09841 -0.064292 -0.013938 0.030996
13.74633 12.16547 4.91192 -0.020350 -0.018270 0.008518
0.91260 1.01867 2.46139 -0.025138 0.006408 0.017732
1.86628 3.64476 0.50386 0.119564 0.019873 0.042506
3.25293 4.96697 6.01776 -0.073086 -0.026904 0.040131
2.79784 3.00621 7.30671 -0.028830 0.009398 -0.002690
5.97804 6.10593 10.70426 0.009754 0.000073 -0.000027
16.16187 9.78521 0.89918 -0.075954 0.035695 -0.019476
2.41235 8.17351 2.61996 -0.019148 -0.009239 0.003129
2.23668 8.30016 6.67517 -0.046135 0.015554 -0.016484
2.90273 11.35491 13.72257 -0.163924 -0.023739 0.018769
5.78910 9.61170 11.67974 -0.046897 -0.020899 -0.026264
0.60784 8.18259 14.59310 0.082448 -0.021985 -0.037552
0.85722 12.59180 2.30262 -0.039784 0.014805 0.019184
5.87227 14.88039 14.25656 0.153950 0.010210 0.029916
2.70751 14.46151 11.90495 -0.028826 -0.007177 0.004339
3.09684 11.88420 16.40355 0.001992 -0.003987 -0.004172
10.70882 6.10297 3.69750 0.007333 0.001221 -0.004489
11.26531 5.49383 10.78648 -0.008818 -0.000522 -0.006014
8.42390 3.90809 15.09664 -0.005601 -0.001496 -0.004046
11.15468 11.11976 5.67870 0.152424 -0.029830 0.009690
5.84652 8.38297 7.51283 -0.001671 -0.003011 -0.000850
6.79575 5.69803 15.49285 0.012714 -0.012649 0.001052
6.40576 11.45961 9.25631 -0.025420 -0.012216 -0.014603
9.35797 11.94585 15.66478 0.045335 -0.020066 -0.003529
16.73921 1.09242 5.21459 0.129743 -0.035004 -0.036445
15.14642 1.45146 2.66934 0.001571 -0.001056 0.002359
14.51330 3.34766 8.03395 -0.005102 0.002607 -0.000693
12.28967 1.81875 6.57982 0.062509 -0.012214 -0.030965
11.91184 16.72666 9.30281 -0.065570 -0.024715 -0.033851
15.84346 5.83312 14.52416 0.031492 -0.009742 0.016672
13.30298 0.90468 14.60731 -0.008082 0.004593 -0.001201
13.52970 9.21224 13.06208 -0.170193 -0.019651 0.003261
11.53490 11.36061 16.48944 -0.007516 -0.000001 0.000941
15.08518 15.18394 5.87470 -0.027037 0.023524 0.007939
12.34992 13.89135 2.05228 -0.010391 -0.001744 0.005314
16.61988 13.56322 13.15195 0.011973 -0.000921 -0.002463
2.36548 1.04232 1.51400 0.130691 0.040363 -0.004608
1.05464 3.64911 16.09290 0.001120 -0.003159 0.001304
3.51382 5.62526 4.41619 -0.030911 0.002774 -0.020138
3.91644 2.61639 8.58516 0.063205 0.017912 0.026781
5.20802 4.94388 9.64806 -0.043198 -0.003463 -0.025962
16.48991 8.53534 2.06349 -0.025652 -0.013932 0.016140
3.26058 9.21367 1.50203 0.032512 0.000074 -0.019267
3.19842 8.15538 8.12383 0.022982 0.004358 0.009820
4.06673 11.91659 12.51991 0.003749 -0.001299 -0.003144
7.13884 9.32452 12.70515 0.071588 -0.033655 0.002219
16.96302 9.60787 15.35431 0.000962 -0.000369 0.002631
2.48727 12.22466 1.87513 0.149637 0.019851 0.032234
4.31944 15.47818 14.74065 -0.035580 0.014073 0.014644
3.57277 14.89645 10.45630 0.030868 -0.001704 -0.010807
3.67964 13.36767 17.06723 0.056951 0.006156 0.024354
11.41352 5.51460 5.17711 0.119234 -0.017972 0.045932
11.73793 5.74699 12.45755 0.016848 0.004684 0.006831
8.85950 3.10313 16.63480 0.021138 -0.003690 0.008746
9.57465 10.85594 6.32611 -0.033758 -0.015257 0.021435
5.26908 6.97401 8.32884 -0.040173 -0.004616 0.020680
7.26100 7.30556 15.08644 0.079210 0.030602 -0.017763
6.00409 12.81859 10.27978 -0.095896 0.042313 0.030704
8.25050 12.70110 14.59210 -0.039539 -0.013655 -0.025171
15.05078 0.65312 5.33675 -0.062175 -0.043036 -0.016784
16.23373 2.77770 2.37461 0.146669 0.025885 -0.034379
15.05204 2.46776 9.42983 0.029917 -0.000252 0.010329
11.53944 3.12541 7.43501 0.001114 -0.001614 -0.001019
12.05269 0.48362 10.77654 -0.038780 0.012841 0.025792
14.28716 5.97564 13.77174 -0.147658 -0.036976 0.004798
13.15316 16.49043 15.35780 -0.020353 -0.011786 -0.006828
14.96480 9.01823 12.08297 0.014217 0.000956 -0.008351
10.76088 12.37864 0.53212 -0.127563 0.039408 0.027686
16.39637 14.55635 4.85895 0.103949 0.024409 -0.048989
13.65520 14.84577 1.46220 0.153579 0.022544 0.012623
0.21658 14.69800 14.29027 0.118125 0.032692 0.041480
6.46065 4.19515 7.19903 -0.014381 0.001103 0.014556
7.34581 3.23973 6.01577 0.044166 -0.026445 -0.000240
7.45894 5.00183 5.98504 0.065556 0.046894 -0.005160
3.56418 3.12879 15.10670 0.002454 0.001876 0.000048
2.47822 2.02658 14.22295 -0.142951 -0.010040 -0.046832
3.51873 1.39965 15.51952 0.004513 -0.002797 -0.001230
3.33063 7.04379 16.30062 0.000149 0.001245 -0.006738
2.50382 6.44584 14.83169 -0.120546 0.005635 -0.051182
3.54863 5.36295 15.78675 0.005802 0.007203 -0.005078
5.13928 8.90995 16.18610 0.024765 -0.011541 0.006422
4.89822 10.65971 16.36718 0.007774 -0.001311 0.000325
3.61241 9.63654 15.68600 -0.167498 -0.018378 -0.012925
0.39011 16.21424 6.39522 -0.139189 0.043552 -0.023170
2.06207 16.65688 6.74923 0.057728 0.038313 0.009273
1.69463 15.29312 5.66496 0.013364 -0.004201 -0.003564
6.20423 7.42140 3.55206 -0.102952 0.049174 -0.023436
7.05057 6.73582 4.94683 -0.001200 0.002535 0.004080
7.95025 7.40643 3.57970 0.108827 0.050493 -0.023203
6.93814 9.68361 16.14672 -0.048139 -0.039894 0.018663
7.73949 10.50533 14.77955 0.003924 0.001764 -0.002779
8.59641 10.19202 16.27996 0.138687 -0.024258 0.038974
7.20503 14.79305 1.20824 -0.008360 -0.006906 -0.001478
6.69867 16.49894 0.98894 -0.060975 0.033393 -0.023306
8.42002 16.11554 1.32136 0.160429 0.031802 -0.028782
16.10730 15.91422 7.68119 0.042846 -0.025211 -0.016622
15.60567 16.69177 9.16979 0.005556 0.006338 -0.009945
14.45200 16.49602 7.84058 -0.154975 -0.024789 -0.027314
12.18458 4.40863 2.49385 -0.085007 -0.020373 0.040786
13.57106 5.53453 2.38316 0.038237 0.019504 0.014948
12.58914 5.17719 0.93826 -0.025711 0.008510 -0.013744
16.89029 15.72970 16.79479 0.168532 -0.036561 -0.003775
15.22980 15.09901 16.85699 -0.044443 -0.030327 -0.002885
15.67278 16.50918 0.64851 -0.006130 -0.000291 0.000038
14.20847 2.04155 12.57654 0.120152 -0.052332 -0.015952
13.38710 3.09338 13.75235 0.005887 -0.000464 0.000999
12.44104 1.91483 12.82546 -0.092746 -0.051489 0.000500
0.93715 7.53860 4.64609 0.019324 0.012217 0.008580
1.38855 6.08137 3.73300 0.090752 -0.037391 -0.035167
16.86308 6.82537 3.48644 -0.078963 0.010938 -0.043929
14.50644 9.90581 4.13125 -0.048195 0.023154 -0.028826
15.29075 8.36344 4.53460 0.011320 0.003356 -0.000541
14.54662 9.33584 5.81327 -0.044247 0.001101 0.033388
11.30258 14.37584 10.25332 0.014080 0.007287 -0.004765
10.34334 12.91456 10.09552 -0.053403 -0.024026 -0.028059
10.39380 13.75705 11.63906 -0.049494 0.012586 0.037771
15.62259 13.91771 2.26533 0.026013 0.018669 -0.004238
15.96852 12.31051 2.93416 0.082761 -0.046568 0.014092
14.52651 12.55118 1.95099 -0.054845 -0.019340 -0.027907
13.35102 14.41641 12.71476 0.037427 -0.025365 0.004419
12.96659 16.12766 12.96875 0.002711 -0.000427 -0.003448
11.74148 15.02949 12.34910 -0.177788 -0.031709 0.011490
3.45590 11.64964 6.30284 -0.126534 -0.029103 -0.049319
5.21926 11.59707 6.11727 0.087217 -0.022863 -0.046273
4.48322 11.45667 7.73309 0.004171 0.001143 -0.002526
9.13281 8.06444 9.42127 0.148951 -0.015196 0.040452
8.05646 9.19705 8.58278 -0.002898 -0.001715 -0.002455
7.46013 8.22694 9.94895 -0.053640 -0.000100 0.039414
13.29050 16.44616 4.04070 0.007179 -0.003337 -0.005861
14.16621 17.02644 2.61640 0.133491 0.001603 -0.048850
12.91951 0.90663 3.38267 -0.013311 -0.001195 -0.005144
13.61733 3.95099 6.20042 -0.001743 -0.002083 -0.000568
13.61849 4.75779 4.63272 -0.005160 -0.003751 0.001076
12.83689 3.16891 4.80234 -0.097417 -0.046409 -0.020197
15.74307 6.68521 7.02226 -0.000694 0.003358 0.003742
10.95784 6.33106 8.15278 -0.079296 -0.031726 0.020027
0.67237 9.22778 8.95389 0.060151 0.028680 -0.017876
16.04326 11.86398 11.10667 0.000236 -0.003083 0.012386
10.07347 9.17273 13.40962 0.001136 0.005652 0.001413
9.08963 6.43790 16.41438 0.018991 -0.004960 -0.009777
14.95945 6.92202 0.63795 0.107153 -0.083336 -0.030859
10.62050 7.71294 15.43743 -0.071998 0.042315 -0.003104
11.98763 7.08747 14.47365 0.053635 0.004572 -0.029935
10.83924 5.94962 15.20406 -0.039742 -0.022948 -0.013206
-----------------------------------------------------------------------------------
total drift: 0.023192 -0.037608 0.066938
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.9128185247 eV
energy without entropy= -2279.9365552473 energy(sigma->0) = -2279.92073077
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 2 -------------------------------------------
--------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.4688917E-01 (-0.1037516E+01)
number of electron 1204.0000446 magnetization
augmentation part 54.0477374 magnetization
free energy = -0.227986593572E+04 energy without entropy= -0.227988953252E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2365742E-01 (-0.3897762E-01)
number of electron 1204.0000446 magnetization
augmentation part 54.0569004 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9307
0.9307
free energy = -0.227988959314E+04 energy without entropy= -0.227991315121E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.7406510E-02 (-0.1686318E-02)
number of electron 1204.0000446 magnetization
augmentation part 54.0525693 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4026
1.0343 1.7710
free energy = -0.227988218663E+04 energy without entropy= -0.227990569403E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.2114602E-02 (-0.1565259E-02)
number of electron 1204.0000446 magnetization
augmentation part 54.0522830 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2341
1.9063 0.8980 0.8980
free energy = -0.227988007203E+04 energy without entropy= -0.227990355433E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) : 0.2850222E-03 (-0.2874502E-03)
number of electron 1204.0000446 magnetization
augmentation part 54.0517754 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3228
2.3575 1.0898 1.0898 0.7540
free energy = -0.227987978701E+04 energy without entropy= -0.227990326147E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.5503870E-04 (-0.1633732E-03)
number of electron 1204.0000446 magnetization
augmentation part 54.0529362 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2428
2.3692 1.0582 1.0582 0.8642 0.8642
free energy = -0.227987973197E+04 energy without entropy= -0.227990319889E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.3959650E-04 (-0.2246034E-04)
number of electron 1204.0000446 magnetization
augmentation part 54.0520017 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2658
2.4026 1.0174 1.0174 1.2440 1.2440 0.6695
free energy = -0.227987969237E+04 energy without entropy= -0.227990315458E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.3046848E-04 (-0.1427745E-04)
number of electron 1204.0000446 magnetization
augmentation part 54.0524605 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3047
2.5096 1.6731 0.9404 0.9404 1.3029 1.0309 0.7356
free energy = -0.227987966190E+04 energy without entropy= -0.227990312048E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.1699459E-04 (-0.1503939E-05)
number of electron 1204.0000446 magnetization
augmentation part 54.0522857 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3338
2.6958 2.0534 0.9656 0.9656 1.1987 1.0417 1.0417 0.7078
free energy = -0.227987964491E+04 energy without entropy= -0.227990309901E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1352
total energy-change (2. order) : 0.6488466E-05 (-0.1586656E-05)
number of electron 1204.0000446 magnetization
augmentation part 54.0522857 magnetization
free energy = -0.227987963842E+04 energy without entropy= -0.227990309024E+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 -89.4841 2 -89.9237 3 -90.2944 4 -88.6208 5 -89.5962
6 -88.8893 7 -89.9670 8 -89.2289 9 -89.2286 10 -88.7955
11 -89.0331 12 -88.8268 13 -89.3765 14 -88.6942 15 -88.5588
16 -89.8391 17 -89.8479 18 -90.1149 19 -90.9432 20 -89.5401
21 -88.6302 22 -89.4210 23 -88.9539 24 -88.1222 25 -90.0799
26 -89.0220 27 -89.2661 28 -90.0091 29 -89.0459 30 -89.1457
31 -87.6096 32 -89.1390 33 -89.3199 34 -89.0993 35 -89.9864
36 -88.7901 37 -88.4967 38 -89.2545 39 -87.9204 40 -90.6319
41 -91.3438 42 -90.9154 43 -90.0625 44 -88.9736 45 -89.8213
46 -89.1579 47 -90.0612 48 -88.5095 49 -90.4688 50 -89.1393
51 -88.8477 52 -89.2584 53 -88.4865 54 -89.3155 55 -89.4246
56 -89.2427 57 -89.1967 58 -88.9352 59 -89.0219 60 -89.3657
61 -89.4484 62 -89.4386 63 -89.6648 64 -89.7570 65 -88.0508
66 -90.3851 67 -90.1636 68 -89.2658 69 -89.7746 70 -54.0437
71 -54.2519 72 -52.8119 73 -53.3824 74 -52.8325 75 -53.2995
76 -53.0525 77 -53.0324 78 -54.6947 79 -52.7062 80 -52.9308
81 -53.3421 82 -53.2283 83 -52.8880 84 -52.7705 85 -53.0683
86 -53.1920 87 -52.1787 88 -52.4029 89 -53.6598 90 -53.0392
91 -52.7837 92 -53.3489 93 -51.8630 94 -53.3836 95 -54.2028
96 -52.8136 97 -53.3859 98 -53.0884 99 -53.3590 100 -53.2075
101 -54.3424 102 -53.1417 103 -53.0736 104 -53.1260 105 -53.3606
106 -53.3252 107 -52.5232 108 -52.8626 109 -52.6859 110 -52.5194
111 -53.1138 112 -52.4099 113 -51.5589 114 -54.5282 115 -52.8210
116 -53.7129 117 -53.1534 118 -52.6195 119 -53.3431 120 -52.8268
121 -52.7739 122 -53.1460 123 -52.6290 124 -53.0923 125 -52.6052
126 -53.5868 127 -53.3547 128 -54.0186 129 -75.2756 130 -74.9945
131 -75.2446 132 -75.4143 133 -75.0809 134 -75.3756 135 -74.9053
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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
19.121 26.682 0.003 0.012 -0.013 0.005 0.022 -0.025
26.682 37.237 0.004 0.016 -0.019 0.007 0.031 -0.035
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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 -5300.68142 -8335.35031 -4961.05256 646.84409 -1725.23488 937.51802
Hartree 13004.02464 10425.44250 12468.68366 414.77494 -1726.07599 448.58255
E(xc) -4968.18410 -4969.83879 -4966.92563 1.45942 0.60482 1.36825
Local -22677.83584-17088.04620-22381.76873 -1027.67609 3503.45751 -1310.94325
n-local -580.39662 -575.81290 -536.29300 -12.43375 -4.00585 6.76161
augment 255.50938 256.25760 245.46925 0.64162 -2.25079 -5.09332
Kinetic 19061.75172 19116.49313 18895.56270 -20.35143 -36.65127 -104.81335
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -191.1081483 -156.1508874 -221.6202260 3.2588043 9.8435530 -26.6194881
in kB -61.0062504 -49.8470642 -70.7464288 1.0402876 3.1422954 -8.4975715
external PRESSURE = -60.5332478 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
17.064250000 0.000000000 0.000000000 0.058602048 0.000000000 0.000000000
0.000000000 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.064250000 17.150000000 17.150000000 0.058602048 0.058309038 0.058309038
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.166E+02 0.176E+02 0.259E+02 0.132E-11 0.398E-12 0.634E-12 0.167E+02 -.176E+02 -.259E+02 0.836E-02 0.779E-03 -.178E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68293 1.48326 17.07293 -0.125595 -0.052860 -0.106507
4.48532 1.47427 6.58789 0.079617 -0.032185 0.073002
16.79220 4.72742 0.68580 -0.010675 -0.034544 -0.010337
5.30689 4.12131 5.05177 0.038215 -0.011524 0.057023
1.69629 1.81443 9.01027 -0.075659 -0.026059 -0.104688
4.79248 1.79495 13.45101 0.235924 -0.011679 0.202593
1.62962 4.66711 10.60726 0.016157 0.042349 0.150158
4.60813 4.61506 11.99469 -0.085109 0.048203 -0.047216
0.29904 7.88921 17.00266 0.156847 -0.024266 0.013995
4.32468 7.13206 6.14822 0.008582 0.004719 0.040521
1.15855 10.23314 2.22894 -0.001719 -0.029563 0.004709
4.18305 9.48852 3.76243 0.141402 0.017018 -0.098366
1.47404 6.44312 7.93864 -0.138447 0.132238 -0.006612
4.93078 6.83599 14.42548 -0.059421 -0.021343 0.057474
5.05313 9.97571 13.85979 0.035678 0.013369 -0.014070
1.37786 13.25076 0.05449 -0.033884 0.005739 -0.036783
4.46986 13.77227 7.04977 0.021828 0.106061 0.100342
1.67895 15.88412 2.19266 -0.047368 -0.025827 0.100281
4.11020 15.98134 4.65604 0.003071 0.001941 -0.084558
1.46578 14.59758 7.97910 0.087265 -0.117291 0.018347
4.40679 13.02336 14.78578 0.109099 -0.017847 0.069165
1.60257 16.18530 10.72145 0.001306 -0.055034 0.088317
4.62332 15.86309 12.38001 -0.004636 -0.067688 -0.102527
6.86691 2.10168 15.69995 0.100461 0.087105 0.091904
9.93603 1.59651 6.53626 -0.065926 -0.019026 0.100506
7.02533 5.23831 2.93957 -0.039162 -0.239974 0.115766
9.70323 4.05776 4.28091 -0.093437 0.007574 -0.119284
7.23397 1.45504 8.43832 0.010256 -0.041357 -0.183875
9.82823 2.04066 14.62072 -0.019866 0.032944 0.068571
7.48306 4.33742 9.99173 0.114595 -0.003855 0.108121
9.75473 4.37412 12.43940 -0.022893 0.102159 0.076156
7.18198 7.00201 0.32957 0.387803 -0.022973 -0.111540
9.93840 7.34704 5.65264 0.026929 -0.019603 0.232632
6.95641 9.88759 2.01212 -0.034670 0.010060 0.088942
9.69775 10.16992 3.89461 -0.105077 0.073776 -0.129723
7.61355 6.85527 7.90346 -0.033670 0.002795 -0.057136
7.59866 11.17218 11.31807 0.061614 0.012562 0.019412
10.22211 11.36837 12.87157 -0.127216 0.072854 -0.175421
7.15468 12.18751 16.60879 -0.019321 0.015662 0.018045
10.19560 13.24378 6.58474 -0.040551 0.002437 0.031677
7.08704 15.96762 3.32068 -0.401048 0.034123 0.470558
9.94565 15.98195 4.70168 -0.070854 0.016486 -0.039517
7.43648 13.64055 8.62189 -0.021669 -0.012013 -0.047959
10.17966 13.78792 14.77225 0.032642 -0.013616 0.084225
7.32611 16.13979 10.59944 -0.122756 -0.057333 0.181181
9.53862 16.50533 13.02363 0.026542 0.041797 -0.149404
12.27818 1.15205 16.72111 -0.051251 0.037419 -0.081529
15.88609 1.30971 7.52675 0.106190 0.106517 0.086170
14.00281 3.25612 1.48834 -0.058511 -0.037935 -0.081821
15.30974 2.98617 4.65219 0.004721 0.158205 0.042992
12.84840 1.79844 8.96569 0.027875 0.037414 -0.014113
15.38267 0.14922 15.57824 -0.098389 0.050054 -0.023912
12.96036 3.86472 11.43590 -0.006149 0.110080 -0.015109
15.82247 5.01765 12.27478 -0.064464 -0.000007 -0.104068
13.19983 8.02378 16.96590 -0.059234 -0.076844 0.029624
16.91596 5.51631 5.57428 -0.177774 0.171510 0.291830
12.07637 10.55544 1.53380 0.054384 0.038394 0.120350
16.71580 10.30469 5.16390 -0.037469 -0.098518 0.000027
15.21863 8.16952 14.38967 0.015525 0.006526 0.072441
12.29989 12.14106 11.09474 -0.042461 -0.074984 0.081179
14.85524 11.26479 12.94263 0.173547 0.106002 -0.188915
12.56770 13.57191 16.83439 -0.011238 0.006168 -0.077795
15.95775 13.07237 6.79490 0.032336 -0.003354 0.135399
11.89350 16.26062 2.01574 -0.020146 0.002874 0.044148
14.28793 13.41430 4.30926 -0.060862 0.035897 0.014548
13.10978 13.25536 8.49482 0.085036 -0.004108 -0.113631
15.58842 13.28008 15.27157 -0.011000 0.030802 0.051345
13.56846 15.77084 10.68044 0.096381 0.047129 0.038172
16.10365 15.95101 12.74390 0.090843 0.007923 -0.126812
1.35917 0.56778 1.55433 0.215313 0.136219 0.009280
0.90097 3.41660 0.01269 0.205094 0.068001 0.154312
4.01832 5.43416 5.37664 -0.135218 -0.081456 0.061047
3.21012 2.14590 7.87130 0.063272 0.068048 0.079748
5.79189 5.02314 10.58547 -0.014740 -0.032513 -0.079878
16.96588 9.11720 1.25401 -0.150246 0.078831 0.001944
2.77022 9.21109 2.49485 -0.008421 0.011502 -0.035295
2.81761 7.56944 7.26885 -0.020989 0.039293 -0.025698
17.06074 8.38929 9.18420 -0.285030 0.268814 -0.022208
3.97650 11.55965 13.55711 -0.325716 -0.068460 0.085516
6.41578 10.12370 12.44500 0.017623 -0.132169 -0.027822
16.87072 8.50892 15.28023 0.067662 -0.081999 -0.132142
1.44232 12.02933 1.55383 0.235051 0.086739 0.113909
4.79584 14.80607 13.99892 0.273460 0.038683 0.122231
3.13174 15.33087 11.37051 -0.013161 0.010918 -0.015588
3.03493 12.98172 16.24787 0.053248 0.045158 0.088615
10.43650 5.76209 4.71625 0.241130 -0.049384 0.107830
11.46869 4.96086 11.73114 0.008744 -0.043661 0.023278
8.52472 2.92584 15.60134 -0.042116 -0.093785 0.007029
10.10475 11.46158 5.56711 0.257903 -0.128556 0.039940
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12.83219 3.16667 4.80137 0.058233 0.072191 0.040064
15.74304 6.68537 7.02244 0.015795 0.059472 0.081665
10.95402 6.32953 8.15374 0.041587 0.071475 -0.040996
0.67528 9.22916 8.95303 0.003568 -0.046688 0.011612
16.04327 11.86383 11.10727 -0.033402 0.051323 -0.145706
10.07352 9.17301 13.40969 0.000807 -0.017740 -0.003326
9.09054 6.43766 16.41391 0.059102 -0.110350 -0.171551
14.96462 6.91800 0.63646 -0.252604 0.170498 0.124603
10.61702 7.71498 15.43728 0.027207 -0.066773 -0.012268
11.99022 7.08769 14.47220 -0.010931 -0.018308 0.048147
10.83732 5.94851 15.20342 -0.033501 -0.016996 -0.017670
-----------------------------------------------------------------------------------
total drift: 0.032164 -0.032935 0.067752
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.8796384214 eV
energy without entropy= -2279.9030902441 energy(sigma->0) = -2279.88745570
d Force =-0.3167618E-01[-0.188E+00, 0.124E+00] d Energy =-0.3318010E-01 0.150E-02
d Force = 0.4988389E+02[ 0.494E+02, 0.504E+02] d Ewald = 0.4988198E+02 0.191E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 0.033180 1 .order 0.031676 -0.124250 0.187602
(g-gl).g = 0.124E+00 g.g = 0.124E+00 gl.gl = 0.000E+00
g(Force) = 0.124E+00 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.39153 (harmonic = 0.39843) maximal distance =0.00406964
next E = -2279.937052 (d E = -0.02423)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 3 -------------------------------------------
--------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.5225886E-01 (-0.3838717E+00)
number of electron 1204.0000451 magnetization
augmentation part 54.0899121 magnetization
free energy = -0.227993190377E+04 energy without entropy= -0.227995538663E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.8727765E-02 (-0.1425991E-01)
number of electron 1204.0000451 magnetization
augmentation part 54.0848505 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9371
0.9371
free energy = -0.227994063154E+04 energy without entropy= -0.227996413094E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.2702030E-02 (-0.6172194E-03)
number of electron 1204.0000452 magnetization
augmentation part 54.0865823 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4156
1.0233 1.8078
free energy = -0.227993792951E+04 energy without entropy= -0.227996145532E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.7212265E-03 (-0.5911562E-03)
number of electron 1204.0000451 magnetization
augmentation part 54.0860556 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2271
1.9185 0.8814 0.8814
free energy = -0.227993720828E+04 energy without entropy= -0.227996075058E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) : 0.1030325E-03 (-0.1060534E-03)
number of electron 1204.0000452 magnetization
augmentation part 54.0865750 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3085
2.3298 1.0759 1.0759 0.7526
free energy = -0.227993710525E+04 energy without entropy= -0.227996065351E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.1651669E-04 (-0.6105996E-04)
number of electron 1204.0000452 magnetization
augmentation part 54.0858364 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2344
2.3578 1.0511 1.0511 0.8558 0.8558
free energy = -0.227993708873E+04 energy without entropy= -0.227996064322E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.1399315E-04 (-0.8060041E-05)
number of electron 1204.0000452 magnetization
augmentation part 54.0864827 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2611
2.3974 1.0055 1.0055 1.2433 1.2433 0.6713
free energy = -0.227993707474E+04 energy without entropy= -0.227996063320E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.1151608E-04 (-0.4755236E-05)
number of electron 1204.0000452 magnetization
augmentation part 54.0862441 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3013
2.5058 1.6240 0.9394 0.9394 1.3365 1.0264 0.7379
free energy = -0.227993706322E+04 energy without entropy= -0.227996062516E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) : 0.5946305E-05 (-0.5821482E-06)
number of electron 1204.0000452 magnetization
augmentation part 54.0862441 magnetization
free energy = -0.227993705728E+04 energy without entropy= -0.227996062382E+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 -89.4679 2 -89.9301 3 -90.2769 4 -88.6274 5 -89.5977
6 -88.8648 7 -89.9693 8 -89.2192 9 -89.2206 10 -88.7973
11 -89.0210 12 -88.8225 13 -89.3718 14 -88.6852 15 -88.5506
16 -89.8283 17 -89.8607 18 -90.1087 19 -90.9611 20 -89.5506
21 -88.6171 22 -89.4352 23 -88.9606 24 -88.1415 25 -90.0799
26 -89.0135 27 -89.2584 28 -90.0168 29 -89.0578 30 -89.1303
31 -87.6223 32 -89.1150 33 -89.2986 34 -89.1129 35 -89.9688
36 -88.7966 37 -88.5050 38 -89.2463 39 -87.9249 40 -90.6194
41 -91.3385 42 -90.9139 43 -90.0700 44 -88.9623 45 -89.8240
46 -89.1569 47 -90.0681 48 -88.5091 49 -90.4593 50 -89.1156
51 -88.8470 52 -89.2682 53 -88.5002 54 -89.3177 55 -89.4170
56 -89.2337 57 -89.1957 58 -88.9320 59 -89.0027 60 -89.3566
61 -89.4320 62 -89.4362 63 -89.6688 64 -89.7459 65 -88.0380
66 -90.3769 67 -90.1616 68 -89.2599 69 -89.7798 70 -54.0191
71 -54.2302 72 -52.8076 73 -53.3790 74 -52.8212 75 -53.2877
76 -53.0452 77 -53.0318 78 -54.7126 79 -52.6918 80 -52.9254
81 -53.3321 82 -53.2025 83 -52.8707 84 -52.7886 85 -53.0561
86 -53.1708 87 -52.1971 88 -52.4273 89 -53.6324 90 -53.0431
91 -52.7675 92 -53.3459 93 -51.8516 94 -53.3550 95 -54.1771
96 -52.8210 97 -53.3814 98 -53.0759 99 -53.3349 100 -53.2208
101 -54.3523 102 -53.1138 103 -53.0589 104 -53.1110 105 -53.3399
106 -53.3124 107 -52.5288 108 -52.8452 109 -52.6831 110 -52.5010
111 -53.0985 112 -52.3896 113 -51.5488 114 -54.5054 115 -52.8041
116 -53.7050 117 -53.1440 118 -52.6110 119 -53.3224 120 -52.8324
121 -52.7600 122 -53.1302 123 -52.6186 124 -53.0810 125 -52.5953
126 -53.5719 127 -53.3493 128 -54.0259 129 -75.2753 130 -75.0097
131 -75.2794 132 -75.4054 133 -75.0493 134 -75.3574 135 -74.8877
136 -75.2152 137 -75.6806 138 -76.4978 139 -75.1558 140 -74.9093
141 -75.5426 142 -75.5382 143 -74.5967 144 -75.6480 145 -75.9418
146 -75.6311 147 -75.9453 148 -77.2545 149 -76.0653 150 -75.5247
151 -75.5078 152 -75.3011 153 -75.1068 154 -75.1809 155 -75.5397
156 -75.5173 157 -75.2573 158 -75.6081 159 -75.5492 160 -75.4159
161 -74.3506 162 -75.1449 163 -71.4827 164 -74.4027 165 -74.9587
166 -74.9764 167 -75.3113 168 -74.8230 169 -75.3805 170 -74.9922
171 -75.2218 172 -74.8684 173 -75.2375 174 -74.9065 175 -75.1253
176 -75.0999 177 -74.6306 178 -73.5014 179 -76.0372 180 -75.9787
181 -76.0804 182 -77.2431 183 -75.6309 184 -75.5194 185 -75.1729
186 -75.3764 187 -75.0619 188 -75.3577 189 -74.1511 190 -75.8133
191 -76.4775 192 -75.7000 193 -74.8581 194 -75.4865 195 -75.0045
196 -75.3733 197 -75.4425 198 -75.3937 199 -75.4772 200 -75.3420
201 -75.2270 202 -75.0942 203 -75.4567 204 -75.3701 205 -75.4176
206 -75.3435 207 -75.1447 208 -75.6119 209 -75.5881 210 -75.3624
211 -75.4052 212 -75.4919 213 -75.3388 214 -75.2979 215 -75.5182
216 -75.1484 217 -36.7621 218 -35.8032 219 -35.1280 220 -36.9554
221 -35.7391 222 -37.0298 223 -35.1332 224 -35.0238 225 -35.4326
226 -34.8876 227 -33.9450 228 -35.2570 229 -37.6363 230 -35.2018
231 -35.4045 232 -35.3840 233 -36.6291 234 -36.6080 235 -35.5899
236 -35.9817 237 -35.3967 238 -37.6447 239 -37.9704 240 -36.9041
241 -37.1525 242 -36.7026 243 -37.0620 244 -37.0043 245 -37.0072
246 -36.5514 247 -36.7788 248 -37.2041 249 -37.0642 250 -36.5428
251 -36.8635 252 -36.8993 253 -37.0693 254 -36.1648 255 -36.1104
256 -36.8472 257 -36.9796 258 -36.4331 259 -37.1138 260 -36.0650
261 -37.3241 262 -38.0669 263 -36.8411 264 -37.2245 265 -36.9607
266 -37.0910 267 -37.1355 268 -36.9932 269 -36.8256 270 -37.1999
271 -37.2799 272 -36.9304 273 -37.7186 274 -37.9297 275 -36.9526
276 -37.1626 277 -36.8132 278 -37.2077 279 -36.9370 280 -37.0314
281 -36.4815 282 -36.5851 283 -37.2265 284 -37.0573 285 -36.7201
286 -36.7823 287 -36.8100 288 -37.0876 289 -36.1393 290 -36.5885
291 -36.8660 292 -36.9792 293 -36.3336 294 -37.0398 295 -36.0977
296 -37.3885 297 -38.2149 298 -36.8808 299 -37.0952 300 -36.8993
301 -37.0965 302 -37.2500 303 -36.9972 304 -36.9822 305 -37.1532
306 -37.3869 307 -37.1409 308 -36.5532 309 -36.5281 310 -36.6397
311 -36.7649 312 -36.6976 313 -36.7871 314 -36.5802 315 -36.5851
316 -36.6404 317 -36.3053 318 -36.1740 319 -36.4771 320 -37.0284
321 -36.9415 322 -37.1279 323 -36.3202 324 -36.4362 325 -36.3940
326 -35.5202 327 -35.5090 328 -35.4864 329 -37.6825 330 -38.0589
331 -38.0163 332 -36.8383 333 -36.6980 334 -36.8036 335 -37.5446
336 -37.4173 337 -37.1623 338 -37.1003 339 -37.1093 340 -37.2785
341 -36.4606 342 -36.5573 343 -36.4227 344 -37.1459 345 -37.1939
346 -37.2256 347 -36.6307 348 -36.6550 349 -36.6070 350 -36.6810
351 -36.5839 352 -36.5255 353 -36.9917 354 -36.9287 355 -36.9028
356 -36.5159 357 -36.6155 358 -36.4567 359 -36.8119 360 -36.8349
361 -36.9824 362 -36.4008 363 -36.5051 364 -36.4814 365 -37.3839
366 -37.5784 367 -37.5153 368 -37.1180 369 -37.1852 370 -37.2978
371 -39.1738 372 -36.6679 373 -36.9753 374 -39.7301 375 -39.5448
376 -38.9285 377 -39.7011 378 -36.3039 379 -36.4636 380 -36.1704
E-fermi : 0.8386 XC(G=0): -7.2169 alpha+bet : -6.6907
Fermi energy: 0.8386465494
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6554 2.00000
2 -21.2129 2.00000
3 -20.6444 2.00000
4 -20.5119 2.00000
5 -20.4962 2.00000
6 -20.3919 2.00000
7 -20.3360 2.00000
8 -20.2564 2.00000
9 -20.2323 2.00000
10 -20.1990 2.00000
11 -20.1818 2.00000
12 -20.1553 2.00000
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100 -12.5522 2.00000
101 -12.5154 2.00000
102 -12.4730 2.00000
103 -12.4525 2.00000
104 -12.4120 2.00000
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106 -12.3628 2.00000
107 -12.3279 2.00000
108 -12.2971 2.00000
109 -12.2749 2.00000
110 -12.2571 2.00000
111 -12.2134 2.00000
112 -12.2078 2.00000
113 -12.1801 2.00000
114 -12.1279 2.00000
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116 -12.0940 2.00000
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118 -12.0521 2.00000
119 -12.0343 2.00000
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124 -11.8924 2.00000
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145 -11.1592 2.00000
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148 -10.6180 2.00000
149 -10.4649 2.00000
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154 -9.8685 2.00000
155 -9.8204 2.00000
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160 -9.4707 2.00000
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162 -9.3829 2.00000
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165 -9.2896 2.00000
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168 -9.1460 2.00000
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177 -8.6787 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 -5228.99216 -8366.51922 -4971.34499 648.44163 -1723.93835 939.41808
Hartree 13017.53637 10429.51881 12477.04632 415.78282 -1727.47061 449.09467
E(xc) -4969.53012 -4970.87815 -4968.00959 1.45635 0.59781 1.36281
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n-local -578.18461 -580.04852 -539.14485 -12.40169 -3.78783 6.87229
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Kinetic 19065.45389 19125.18423 18902.53013 -20.25026 -36.94738 -104.75459
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -176.4954631 -157.2436290 -221.1237867 3.4087194 10.1465969 -26.4059596
in kB -56.3415349 -50.1958932 -70.5879536 1.0881440 3.2390342 -8.4294082
external PRESSURE = -59.0417939 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 5018.98
direct lattice vectors reciprocal lattice vectors
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-.571E+02 0.477E+02 0.105E+02 0.633E+02 -.520E+02 -.131E+02 -.619E+01 0.437E+01 0.259E+01 -.518E-03 0.623E-04 0.906E-04
0.370E+02 -.319E+02 0.123E+02 -.409E+02 0.361E+02 -.119E+02 0.387E+01 -.416E+01 -.392E+00 -.230E-03 -.801E-03 0.664E-04
-.205E+02 -.302E+01 0.602E+02 0.236E+02 0.392E+01 -.647E+02 -.307E+01 -.908E+00 0.449E+01 -.493E-03 -.663E-03 -.138E-03
0.186E+02 0.430E+02 0.102E+02 -.215E+02 -.480E+02 -.112E+02 0.282E+01 0.499E+01 0.104E+01 -.337E-03 -.406E-03 -.584E-04
-----------------------------------------------------------------------------------------------
-.162E+02 0.170E+02 0.281E+02 0.554E-12 -.191E-11 -.190E-12 0.162E+02 -.170E+02 -.280E+02 -.103E-01 -.201E-02 0.836E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68065 1.48247 17.07044 -0.003928 -0.004596 0.008909
4.48778 1.47404 6.58959 -0.019233 -0.008358 -0.006630
16.79183 4.72650 0.68506 0.003018 0.005800 0.011201
5.30804 4.12181 5.05261 -0.008742 -0.015591 0.004724
1.69418 1.81410 9.00806 0.014108 -0.003730 0.004922
4.79485 1.79508 13.45421 0.047820 -0.008023 0.014831
1.63021 4.66817 10.61068 -0.006823 -0.005230 -0.012808
4.60562 4.61559 11.99306 0.017945 0.008102 0.014941
0.30122 7.88849 17.00254 0.016958 0.005520 0.008248
4.32400 7.13229 6.14939 0.016873 -0.003007 -0.008402
1.15883 10.23214 2.22978 -0.006545 0.009043 -0.014679
4.18574 9.48887 3.75971 0.000756 -0.000369 0.017846
1.47234 6.44504 7.93838 -0.021788 0.013478 0.003503
4.92959 6.83566 14.42691 0.001662 -0.002023 -0.006673
5.05289 9.97602 13.85927 0.018816 -0.001138 0.005162
1.37745 13.25088 0.05275 -0.005225 -0.000294 0.021727
4.46982 13.77384 7.05260 0.009164 0.008796 -0.019413
1.67860 15.88387 2.19429 -0.010703 -0.005457 0.006460
4.11242 15.98140 4.65309 -0.043887 -0.000732 0.029538
1.46753 14.59480 7.97856 -0.000525 0.011507 0.018686
4.40933 13.02242 14.78761 -0.009082 0.012736 -0.010754
1.60273 16.18449 10.72339 -0.002632 -0.005206 -0.006260
4.62417 15.86257 12.37726 -0.019930 -0.016023 0.015749
6.86846 2.10319 15.69960 0.008490 0.003331 0.043289
9.93444 1.59621 6.53858 0.006412 -0.001148 -0.008270
7.02594 5.23514 2.94144 -0.028777 -0.029467 0.006339
9.70119 4.05833 4.27823 0.004721 -0.008983 0.008149
7.23425 1.45461 8.43476 -0.002246 -0.007857 0.001580
9.82769 2.04086 14.62246 0.002977 0.010142 -0.009669
7.48374 4.33733 9.99379 0.032755 -0.000451 0.000796
9.75508 4.37518 12.43912 -0.016038 0.019359 0.037091
7.18741 7.00152 0.32847 0.047460 0.000020 -0.022111
9.93844 7.34655 5.65632 0.011131 0.002641 0.016489
6.95562 9.88768 2.01504 0.002478 0.001371 -0.025699
9.69615 10.16997 3.89096 -0.009233 0.027320 0.024168
7.61325 6.85559 7.90164 -0.006907 -0.005626 0.015693
7.60041 11.17271 11.31963 -0.012803 -0.005973 -0.025635
10.22015 11.36957 12.86858 -0.011153 0.003201 -0.007633
7.15389 12.18765 16.60836 0.007926 0.003218 0.016532
10.19530 13.24424 6.58659 -0.010730 -0.008327 -0.025973
7.08370 15.96792 3.32690 -0.094554 0.007079 0.055079
9.94235 15.98215 4.69973 0.038875 0.002572 0.025063
7.43553 13.64081 8.62006 0.009762 -0.009383 0.018786
10.18042 13.78747 14.77394 -0.002855 0.005229 -0.002261
7.32409 16.13916 10.60286 -0.007640 -0.009364 -0.000045
9.53834 16.50542 13.02097 0.015763 0.016137 -0.003644
12.27757 1.15297 16.71975 -0.008651 -0.003639 -0.005101
15.88848 1.31139 7.52880 -0.006886 0.007125 -0.007848
14.00208 3.25534 1.48760 -0.008778 0.000977 -0.017175
15.30951 2.98870 4.65318 0.007270 0.010892 -0.002877
12.84996 1.79896 8.96512 -0.021298 0.004746 0.006903
15.38105 0.15052 15.57873 -0.005717 -0.007801 -0.020160
12.96095 3.86709 11.43603 -0.015144 -0.005350 -0.008151
15.82151 5.01703 12.27144 -0.006481 0.012204 0.027272
13.20027 8.02244 16.96567 -0.033539 -0.003398 0.016286
16.91444 5.51765 5.57722 -0.041428 0.041105 0.055875
12.07618 10.55526 1.53600 0.025989 0.017930 0.001438
16.71434 10.30297 5.16356 0.014684 -0.003486 0.007951
15.21872 8.17012 14.39196 0.003899 -0.010439 -0.019041
12.29932 12.14018 11.09679 -0.004710 -0.011589 -0.011071
14.85571 11.26662 12.93946 0.061286 0.003889 -0.009784
12.56797 13.57223 16.83185 -0.009880 -0.004221 0.022568
15.95758 13.07267 6.79756 0.017830 -0.007882 -0.001721
11.89386 16.26095 2.01717 -0.016044 -0.005107 -0.012850
14.28835 13.41527 4.30947 -0.032557 -0.006147 0.001586
13.11134 13.25495 8.49239 0.002452 0.006701 0.005438
15.58814 13.28032 15.27360 0.001694 0.007603 -0.022531
13.56998 15.77137 10.68173 0.007437 0.008136 -0.011356
16.10537 15.95166 12.74091 0.001643 -0.009849 0.011893
1.36184 0.56953 1.55471 0.031643 0.018743 -0.004582
0.90273 3.41777 0.01406 0.046080 0.003001 0.032858
4.01772 5.43233 5.37715 -0.041082 0.005844 0.014150
3.21056 2.14648 7.87221 0.015947 0.014822 0.012478
5.79203 5.02243 10.58468 -0.008874 0.002307 -0.015183
16.96484 9.11807 1.25439 -0.037955 0.012858 -0.007759
2.77008 9.21169 2.49462 -0.000449 -0.007856 -0.009074
2.81692 7.56927 7.26883 0.006534 0.018946 -0.009838
17.05854 8.39141 9.18390 -0.068469 0.062003 -0.002594
3.97344 11.55827 13.55770 -0.067987 0.000999 0.021894
6.41604 10.12234 12.44493 0.001760 -0.024205 -0.009463
16.87032 8.50795 15.27825 0.035473 -0.012003 -0.011186
1.44507 12.03034 1.55557 0.038188 0.013631 0.009092
4.79947 14.80661 14.00031 0.035768 0.004104 0.020303
3.13163 15.33169 11.37052 -0.002742 -0.012273 -0.005893
3.03582 12.98223 16.24910 0.002880 0.007299 0.009642
10.43916 5.76132 4.71733 0.041692 -0.004127 0.021174
11.46884 4.95961 11.73151 0.000422 0.008013 0.001008
8.52337 2.92382 15.60107 0.010508 0.004358 0.007948
10.10797 11.45979 5.56824 0.038227 -0.014601 -0.007213
5.79513 7.27846 7.40034 -0.009628 -0.007961 0.011581
6.47724 6.75167 15.63754 0.017683 0.012251 -0.008690
6.86739 12.26171 9.86623 -0.027420 0.016341 0.008024
8.78040 12.88169 15.55309 -0.018074 -0.016994 0.001266
15.77288 1.44061 5.61755 0.027742 -0.040844 -0.030375
15.22006 2.54453 2.73783 0.063206 0.010878 0.004314
14.60423 2.32215 8.42676 -0.002272 0.004232 0.005057
11.60166 2.01786 7.42504 0.016850 -0.009564 -0.013801
12.65063 0.12921 9.91415 -0.023023 -0.005276 -0.009403
15.33180 6.33578 13.67785 -0.034157 -0.010681 -0.002618
13.51367 0.37030 15.54866 -0.011791 -0.019929 -0.011601
11.71221 6.99193 7.69539 0.018135 -0.049324 0.015492
14.61800 9.39917 13.05995 -0.061000 -0.023341 0.007150
11.73885 11.93503 0.26196 -0.035779 0.029236 0.011861
15.52079 14.26932 5.45574 0.043032 0.028195 -0.028133
12.58425 14.64748 1.28308 0.040229 0.012601 0.007455
16.32377 14.38447 13.83162 0.020199 0.011394 0.027833
6.77876 4.16496 6.15257 0.037106 0.007538 0.003479
3.46486 2.11664 14.69176 -0.074900 -0.001206 -0.028288
3.42536 6.39505 15.42461 -0.055950 0.000618 -0.040263
4.70420 9.80170 15.72426 -0.057729 -0.018403 -0.018541
1.38540 15.81433 6.58249 -0.051413 0.058743 -0.012985
7.06503 6.82488 3.85987 -0.001550 0.064890 -0.031914
7.61960 10.48133 15.86888 0.039791 -0.031533 0.041051
7.38289 15.84963 1.54964 0.070626 0.031594 -0.090839
15.49854 16.72411 8.07612 -0.061738 -0.035867 -0.037809
13.01566 4.75078 1.85750 -0.025941 0.006475 0.025063
15.83296 16.00378 16.83158 0.072535 -0.045456 -0.006364
13.28848 2.60671 12.77111 0.015126 -0.066512 -0.009556
0.56023 6.59114 4.24029 0.020967 0.002465 -0.055228
15.12347 9.39141 4.87992 -0.031799 0.015288 0.002977
11.00193 13.47218 10.78097 -0.039826 0.001458 -0.001915
15.16523 13.02086 2.70508 0.019505 -0.028248 -0.012324
12.79360 15.26816 12.30367 -0.096387 -0.038458 0.001731
4.40420 11.95527 6.75500 -0.019740 -0.042271 -0.067842
8.10646 8.21034 9.06243 0.050827 -0.014625 0.051781
13.19156 17.02657 3.11482 0.064687 -0.001966 -0.035340
13.69219 3.77763 5.12203 -0.050004 -0.023933 -0.013269
11.35852 6.90303 15.35912 -0.025058 0.012027 -0.022701
4.65008 2.62401 5.41447 -0.030815 -0.006851 -0.023844
5.75686 4.27388 3.44762 -0.043881 -0.012278 -0.028526
0.36348 1.70007 8.04912 0.016397 0.014239 -0.025997
1.81777 0.52100 10.02909 0.007595 0.013013 -0.001673
4.75950 3.01550 12.35660 0.007725 -0.007589 -0.017751
1.52560 3.14563 9.99250 -0.005213 -0.014384 0.001438
4.96317 5.61646 13.25916 0.021391 0.005523 0.006581
2.97795 4.81054 11.55328 -0.006097 0.010135 0.019228
16.24795 1.39868 16.31730 -0.012108 0.031270 0.002100
16.74118 6.26758 0.09825 -0.019374 -0.002712 -0.000654
4.30895 8.27310 4.90481 -0.006195 -0.005642 0.007640
5.61222 9.69486 2.97574 -0.026473 -0.003945 0.020335
0.96161 5.35765 6.79819 0.028671 -0.042324 -0.003036
1.86722 5.69252 9.33612 0.027459 -0.008120 -0.010415
4.76620 8.28745 13.59242 -0.005243 0.002291 -0.001840
0.09460 7.35518 8.20349 -0.018330 -0.035846 -0.025288
4.27405 14.65716 5.61905 -0.005974 -0.019225 0.006596
1.65290 14.75361 0.95405 0.012087 -0.007790 -0.003438
4.07298 0.13607 5.64791 -0.020845 0.013485 0.013642
5.60008 16.05956 3.84885 0.092696 0.006942 -0.051647
3.00295 15.90910 3.38599 -0.032196 -0.001906 -0.024359
3.08544 14.09604 7.95751 0.017974 -0.006281 0.038661
0.24752 13.47367 7.69673 0.004951 -0.027016 0.017568
1.12681 15.18635 9.47383 -0.039382 0.015871 0.001700
4.56346 0.32141 12.77081 -0.017800 0.015470 0.002117
5.90895 15.72040 11.31420 0.000632 -0.012229 -0.021735
16.94287 13.16092 16.34648 -0.011747 -0.000275 -0.002684
9.62587 2.88647 5.50053 0.003399 -0.002159 -0.001252
8.35804 4.29386 3.33839 0.009673 -0.022439 -0.023227
8.60586 1.34712 7.49287 0.019955 -0.012273 0.001642
5.91487 1.23599 7.42611 -0.009341 -0.022497 -0.004327
7.21743 0.30256 9.60929 0.000101 0.009585 0.013328
10.13670 2.86967 13.23588 0.010921 -0.008488 -0.025382
7.18914 2.90255 9.18023 -0.010302 0.024742 0.018945
9.13580 5.39218 13.46556 -0.018109 -0.008023 0.004907
8.70818 4.11204 11.06283 -0.001594 -0.024435 -0.020289
6.25604 1.79399 14.19934 0.005127 -0.020389 -0.074394
6.84606 5.68356 1.34750 -0.033882 0.005627 -0.019916
9.80329 8.69246 4.67985 0.004860 0.005811 -0.003669
7.00570 8.42618 1.17146 -0.017354 -0.014171 -0.013463
10.86937 10.34115 2.69579 0.002624 0.001368 0.006380
8.24896 10.10312 3.09508 0.016550 0.002190 0.021556
8.62525 6.97926 6.58490 0.000112 -0.005689 -0.024492
7.84147 5.44229 8.76588 0.022181 -0.014282 -0.001971
10.08973 10.04805 13.83049 0.004523 -0.022466 0.029752
10.81848 12.62397 13.73008 0.052145 0.014524 0.002263
11.28696 10.95386 11.66156 0.006596 -0.025761 -0.027194
8.77437 11.87366 12.26099 -0.007815 0.043000 0.020559
8.81680 6.92830 0.05637 -0.013264 0.038584 0.074787
6.84669 11.19837 1.08584 -0.003832 0.026117 -0.036054
10.23203 14.61365 5.57132 0.026643 -0.015489 0.011351
10.15183 0.20569 5.57526 0.028097 0.010762 0.000472
10.64453 16.02873 3.18731 -0.027523 -0.012022 -0.008307
8.27569 15.92973 4.36622 -0.025078 -0.007059 0.029518
8.79594 13.37181 7.58780 0.013721 -0.005233 -0.009337
5.99971 14.02450 7.74484 0.025822 0.023658 0.008865
9.74866 15.09522 13.84204 -0.015911 -0.010252 0.006538
7.79720 14.92501 9.58584 0.038454 0.000341 -0.008183
9.31041 0.52785 14.15166 -0.018740 -0.003037 0.012059
8.38003 16.36977 11.84495 0.009145 0.007643 0.004561
5.78015 12.65258 15.63511 -0.013057 0.023085 -0.013707
11.59256 0.18930 0.75945 -0.034171 -0.017302 0.007780
13.17155 2.28651 0.48982 0.014702 0.017282 0.006986
16.53691 4.08215 4.87261 0.036679 -0.051671 -0.035748
12.57936 3.04291 10.03847 -0.032517 -0.018328 -0.008497
0.21141 5.11311 11.39241 -0.005202 0.017608 -0.009908
14.45662 4.73341 11.34412 0.020999 0.018523 -0.022922
11.12824 1.80531 15.73085 0.010693 0.007824 0.006542
14.21545 7.45211 0.97965 0.102264 -0.044790 0.009773
12.40384 9.25673 0.54515 -0.029233 0.008801 -0.012105
16.36399 11.67433 6.02705 0.011861 0.000685 -0.008422
0.42369 10.55302 3.71602 0.015009 0.024049 -0.016674
15.53397 6.13589 6.23421 -0.044533 -0.021666 -0.034959
11.17838 7.79672 6.64931 -0.000681 0.038269 -0.034247
15.21631 11.88540 14.44145 -0.001228 -0.021780 0.018700
16.20580 11.55325 12.01119 0.056166 -0.020158 0.058805
13.60351 12.04598 12.14571 0.015309 0.031322 0.026170
14.06456 8.35757 15.60315 -0.015567 0.024908 -0.023852
12.15307 6.83100 16.55237 -0.001303 -0.023307 0.025995
14.52086 12.93979 7.66210 -0.013308 -0.014336 0.008445
11.68980 13.33806 7.50071 -0.011554 0.003305 -0.002328
12.91180 11.98786 9.54892 0.021340 -0.021755 -0.012843
13.46533 14.60615 9.42805 0.007461 0.007547 -0.002167
15.81300 17.08575 13.95887 0.012591 0.003350 0.000465
0.49033 16.24162 11.96077 0.014717 0.018798 0.039928
15.09271 16.00752 11.40231 0.028495 0.012376 -0.026189
14.14626 13.51671 16.15451 0.010188 0.001515 0.009021
11.51378 14.18793 15.70874 0.010857 0.030742 0.002366
16.84453 4.80606 2.16382 0.004457 0.003609 0.007553
1.63378 0.97130 16.06683 0.038496 -0.004157 -0.000167
3.91581 10.74350 4.49023 -0.008352 0.011604 0.020867
0.21464 8.00848 10.19222 0.024043 -0.020540 0.020893
1.75402 7.63777 17.04685 0.052619 -0.007995 0.001545
16.02786 8.77285 9.16784 -0.011242 -0.004681 0.008942
6.96111 0.80873 16.45132 -0.001692 -0.021192 0.008551
5.90564 2.96711 16.45433 -0.039850 0.012064 0.016833
10.67255 3.42456 3.33859 0.041012 -0.008271 -0.001315
8.32563 10.11188 10.58545 0.015322 -0.014091 -0.015414
7.01979 13.36345 0.41598 0.002387 0.006527 0.025082
10.74823 16.87039 12.27381 0.048990 0.007989 -0.010629
15.30809 4.13018 0.46684 -0.045063 -0.014338 -0.001940
16.04647 3.80442 13.11033 0.003705 -0.005692 0.021500
0.60550 9.54513 6.01858 0.045246 -0.005917 0.016349
13.28799 10.76354 2.36583 0.050837 0.005206 0.012980
12.10195 7.65950 8.47673 0.026022 0.011586 0.025138
12.54275 6.37106 7.31846 0.031047 -0.001537 0.005244
13.10579 14.29940 4.11950 -0.053897 0.020439 -0.005457
0.55138 15.53705 3.09899 -0.039724 -0.005310 0.007078
13.74594 12.16513 4.91209 -0.020074 -0.018830 0.006521
0.91212 1.01879 2.46172 -0.019587 -0.003133 0.007105
1.86854 3.64514 0.50466 0.018030 -0.002263 -0.008440
3.25155 4.96646 6.01851 -0.018733 0.009334 -0.002376
2.79729 3.00639 7.30666 -0.027824 0.003927 0.002726
5.97822 6.10594 10.70426 0.010488 0.012264 0.001773
16.16044 9.78588 0.89881 -0.025555 -0.005293 0.001968
2.41199 8.17333 2.62002 -0.020600 -0.010013 0.000925
2.23581 8.30045 6.67486 -0.030499 -0.003497 0.001390
2.89963 11.35446 13.72293 -0.010418 0.005238 -0.005760
5.78821 9.61131 11.67924 -0.025975 -0.005974 -0.000021
0.60940 8.18218 14.59239 0.029602 -0.000013 0.012226
0.85646 12.59208 2.30298 -0.025929 0.000546 0.000553
5.87518 14.88058 14.25713 -0.003732 -0.002691 -0.007457
2.70697 14.46137 11.90503 -0.030327 -0.007758 0.001094
3.09688 11.88413 16.40347 0.001244 -0.008325 -0.006022
10.70896 6.10299 3.69741 0.005097 -0.001084 -0.014548
11.26514 5.49382 10.78636 -0.010497 0.007070 -0.015893
8.42380 3.90806 15.09656 -0.006889 0.023422 -0.011473
11.15756 11.11920 5.67888 0.006588 0.017250 -0.004152
5.84649 8.38291 7.51281 -0.001471 0.004227 -0.000266
6.79599 5.69779 15.49287 0.010500 -0.008950 0.005462
6.40528 11.45938 9.25604 -0.014617 0.001338 -0.010833
9.35883 11.94547 15.66472 0.021906 0.012853 -0.006071
16.74166 1.09175 5.21390 0.017404 0.004308 0.011394
15.14645 1.45144 2.66939 -0.003026 -0.029611 0.000357
14.51320 3.34771 8.03393 -0.005368 0.023075 -0.008164
12.29085 1.81852 6.57923 0.026925 -0.000585 0.017770
11.91060 16.72619 9.30217 -0.018135 0.010906 0.002780
15.84405 5.83294 14.52447 0.023968 0.002873 0.006067
13.30283 0.90477 14.60729 -0.015032 0.010718 -0.010774
13.52649 9.21187 13.06214 -0.005266 0.008343 0.003880
11.53476 11.36061 16.48945 -0.004559 -0.005791 -0.012396
15.08467 15.18438 5.87485 -0.021983 0.011882 0.007598
12.34972 13.89132 2.05239 -0.016406 -0.009463 0.015859
16.62011 13.56320 13.15190 0.006972 -0.003020 -0.010592
2.36795 1.04308 1.51391 0.013865 -0.015187 0.001025
1.05466 3.64905 16.09292 0.000178 -0.002718 -0.015104
3.51324 5.62531 4.41581 -0.025408 0.002961 -0.013001
3.91764 2.61673 8.58567 0.031271 -0.004818 -0.013639
5.20721 4.94381 9.64757 -0.026810 0.000289 0.008342
16.48943 8.53507 2.06380 -0.014089 -0.002552 0.001529
3.26119 9.21367 1.50166 0.025321 -0.001460 0.002569
3.19885 8.15547 8.12401 0.020976 0.003907 0.004688
4.06680 11.91656 12.51985 0.008904 0.005495 -0.023588
7.14019 9.32388 12.70520 0.031692 0.009602 -0.013228
16.96304 9.60786 15.35436 0.003205 0.019424 0.006358
2.49010 12.22504 1.87574 0.012794 -0.006628 -0.008226
4.31876 15.47844 14.74093 -0.031751 0.006098 0.009840
3.57335 14.89642 10.45610 0.031633 -0.001919 -0.002818
3.68072 13.36779 17.06769 0.024243 -0.012808 -0.019471
11.41577 5.51426 5.17798 0.007265 0.014395 -0.002387
11.73825 5.74708 12.45768 0.017848 0.008201 0.007177
8.85990 3.10306 16.63496 0.028836 0.003047 0.015333
9.57401 10.85565 6.32651 -0.022717 0.001791 0.007396
5.26832 6.97392 8.32923 -0.028110 0.004554 -0.005501
7.26249 7.30613 15.08610 0.025065 -0.007123 0.026260
6.00228 12.81939 10.28036 -0.014351 -0.004999 -0.006181
8.24975 12.70084 14.59163 -0.029860 -0.010926 -0.001976
15.04960 0.65231 5.33643 -0.028638 -0.004169 -0.006940
16.23650 2.77819 2.37396 0.006585 -0.006168 0.015000
15.05260 2.46776 9.43002 0.024708 -0.001446 -0.005663
11.53946 3.12538 7.43499 0.001738 0.006271 0.001392
12.05196 0.48386 10.77703 -0.016684 0.002071 0.001110
14.28437 5.97494 13.77183 -0.007998 0.010770 -0.008408
13.15277 16.49021 15.35767 -0.023605 -0.010282 -0.009022
14.96507 9.01825 12.08281 0.018081 0.004448 -0.012335
10.75848 12.37938 0.53264 -0.008089 -0.013037 -0.002575
16.39833 14.55681 4.85803 0.020364 -0.001611 0.004959
13.65810 14.84620 1.46244 -0.011059 -0.005461 -0.015417
0.21881 14.69862 14.29105 -0.000330 -0.003036 -0.012184
6.46037 4.19517 7.19930 -0.013373 0.000486 0.026027
7.34665 3.23923 6.01577 0.032400 -0.012585 0.006538
7.46018 5.00272 5.98494 0.034592 0.011719 0.004655
3.56423 3.12883 15.10670 0.005793 0.029369 0.015933
2.47552 2.02639 14.22206 -0.026679 0.002323 0.011403
3.51881 1.39960 15.51950 0.008149 -0.017059 0.021044
3.33064 7.04382 16.30049 -0.002840 0.016850 0.022166
2.50155 6.44594 14.83073 -0.032284 -0.000668 0.007816
3.54874 5.36308 15.78665 0.007578 -0.023459 0.010444
5.13975 8.90974 16.18622 0.024527 -0.008279 0.005520
4.89836 10.65969 16.36719 0.016588 0.019332 0.013764
3.60925 9.63619 15.68576 -0.009654 0.004862 -0.008120
0.38748 16.21506 6.39478 -0.004671 -0.008331 -0.001332
2.06316 16.65761 6.74940 0.028326 0.001796 0.002820
1.69488 15.29304 5.66489 0.018491 -0.015630 -0.014310
6.20229 7.42233 3.55162 -0.016933 -0.005920 0.008023
7.05054 6.73587 4.94691 -0.000847 -0.006438 0.031943
7.95231 7.40739 3.57926 0.020710 -0.006524 0.002821
6.93723 9.68285 16.14707 -0.015570 -0.004622 0.004204
7.73957 10.50536 14.77950 0.002448 0.003287 -0.019805
8.59903 10.19156 16.28070 0.023392 0.006537 -0.008040
7.20488 14.79292 1.20821 -0.014638 -0.032536 -0.010721
6.69752 16.49957 0.98850 -0.033608 0.004080 0.000359
8.42305 16.11614 1.32082 0.004569 -0.009379 0.002875
16.10811 15.91375 7.68087 0.023506 -0.000665 -0.002246
15.60578 16.69189 9.16961 0.011976 0.008944 0.020201
14.44908 16.49555 7.84006 -0.012082 0.004427 0.004586
12.18297 4.40825 2.49462 -0.021039 0.002934 -0.006135
13.57178 5.53489 2.38344 0.024505 0.006072 0.002041
12.58865 5.17735 0.93800 -0.023891 0.012238 -0.020079
16.89347 15.72901 16.79472 0.005203 0.006185 0.001981
15.22896 15.09844 16.85694 -0.029991 -0.006017 -0.003453
15.67266 16.50918 0.64851 -0.012640 0.013096 0.017364
14.21074 2.04056 12.57623 0.025677 0.005866 0.003657
13.38721 3.09337 13.75237 0.006015 0.014425 0.025173
12.43929 1.91385 12.82547 -0.024211 0.004177 -0.000611
0.93752 7.53883 4.64625 0.018842 0.018409 0.012347
1.39026 6.08066 3.73234 0.029299 0.000804 0.000883
16.86159 6.82558 3.48561 -0.028633 -0.002534 0.005692
14.50553 9.90625 4.13070 -0.031294 0.005140 -0.009900
15.29096 8.36350 4.53459 0.010635 -0.025218 -0.008525
14.54578 9.33586 5.81390 -0.031937 -0.002679 0.013053
11.30284 14.37598 10.25323 0.012539 0.020686 -0.009979
10.34233 12.91411 10.09499 -0.021888 0.003810 0.002727
10.39286 13.75729 11.63978 -0.029161 0.005445 0.011842
15.62308 13.91806 2.26525 0.022298 0.018790 -0.004033
15.97009 12.30963 2.93443 0.022186 0.003345 -0.001422
14.52547 12.55082 1.95046 -0.027181 -0.000142 0.000198
13.35173 14.41593 12.71484 0.027480 -0.006062 -0.004771
12.96665 16.12765 12.96869 0.009491 0.019981 0.010036
11.73812 15.02889 12.34932 -0.005760 0.007296 0.006122
3.45351 11.64909 6.30191 -0.013742 0.007956 0.005887
5.22090 11.59663 6.11640 0.027564 0.002596 0.001933
4.48329 11.45669 7.73304 0.006764 -0.005377 0.022125
9.13562 8.06415 9.42203 0.012905 0.003164 -0.006730
8.05641 9.19701 8.58273 -0.007725 0.017910 -0.014644
7.45911 8.22694 9.94970 -0.027871 0.001684 0.003601
13.29063 16.44609 4.04059 0.007832 -0.014874 0.018955
14.16873 17.02647 2.61548 0.026167 0.001390 0.006340
12.91926 0.90661 3.38258 -0.018179 0.018699 0.003471
13.61729 3.95095 6.20040 -0.005608 0.007749 0.031086
13.61839 4.75772 4.63274 -0.009273 0.025845 -0.008660
12.83505 3.16804 4.80196 -0.035647 0.000484 0.003610
15.74306 6.68527 7.02233 0.005751 0.025592 0.034611
10.95634 6.33046 8.15315 -0.031661 0.009041 -0.004209
0.67351 9.22832 8.95356 0.037975 -0.000989 -0.006302
16.04326 11.86392 11.10690 -0.012481 0.018023 -0.049228
10.07349 9.17284 13.40965 0.001026 -0.003625 -0.000282
9.08999 6.43781 16.41419 0.035116 -0.046538 -0.073436
14.96147 6.92045 0.63736 -0.037482 0.018451 0.031299
10.61914 7.71374 15.43737 -0.032909 -0.000609 -0.006661
11.98865 7.08756 14.47308 0.028425 -0.004371 0.000720
10.83849 5.94918 15.20381 -0.037391 -0.020569 -0.015145
-----------------------------------------------------------------------------------
total drift: 0.027137 -0.035466 0.067666
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.9370572772 eV
energy without entropy= -2279.9606238240 energy(sigma->0) = -2279.94491279
d Force = 0.5704881E-01[-0.524E-04, 0.114E+00] d Energy = 0.5741886E-01-0.370E-03
d Force =-0.3022851E+02[-0.304E+02,-0.300E+02] d Ewald =-0.3022808E+02-0.426E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 4 -------------------------------------------
--------------------------------------- Iteration 4( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.4437350E-02 (-0.2326290E+00)
number of electron 1204.0000443 magnetization
augmentation part 54.0561080 magnetization
free energy = -0.227994150057E+04 energy without entropy= -0.227996510947E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.4309359E-02 (-0.6356579E-02)
number of electron 1204.0000443 magnetization
augmentation part 54.0623152 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9174
0.9174
free energy = -0.227994580993E+04 energy without entropy= -0.227996944483E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.8865156E-03 (-0.2626590E-03)
number of electron 1204.0000443 magnetization
augmentation part 54.0620193 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2621
1.1239 1.4002
free energy = -0.227994492342E+04 energy without entropy= -0.227996856006E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.2253874E-03 (-0.1597726E-03)
number of electron 1204.0000443 magnetization
augmentation part 54.0596183 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2182
1.8180 0.9183 0.9183
free energy = -0.227994469803E+04 energy without entropy= -0.227996835724E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) : 0.2492047E-04 (-0.2448880E-04)
number of electron 1204.0000443 magnetization
augmentation part 54.0607444 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3204
2.3625 1.0485 1.0485 0.8221
free energy = -0.227994467311E+04 energy without entropy= -0.227996834197E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.3615161E-05 (-0.1367956E-04)
number of electron 1204.0000443 magnetization
augmentation part 54.0607766 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2805
2.3872 1.0661 1.0661 0.9415 0.9415
free energy = -0.227994466949E+04 energy without entropy= -0.227996835003E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) : 0.3066030E-05 (-0.2334072E-05)
number of electron 1204.0000443 magnetization
augmentation part 54.0607766 magnetization
free energy = -0.227994466643E+04 energy without entropy= -0.227996835292E+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 -89.4656 2 -89.9369 3 -90.2742 4 -88.6336 5 -89.5949
6 -88.8577 7 -89.9655 8 -89.2144 9 -89.2197 10 -88.7953
11 -89.0191 12 -88.8183 13 -89.3760 14 -88.6869 15 -88.5536
16 -89.8243 17 -89.8712 18 -90.1105 19 -90.9981 20 -89.5608
21 -88.6139 22 -89.4392 23 -88.9637 24 -88.1562 25 -90.0790
26 -89.0185 27 -89.2603 28 -90.0223 29 -89.0666 30 -89.1259
31 -87.6299 32 -89.1129 33 -89.2948 34 -89.1233 35 -89.9657
36 -88.8008 37 -88.5125 38 -89.2570 39 -87.9210 40 -90.6167
41 -91.3107 42 -90.9138 43 -90.0710 44 -88.9620 45 -89.8249
46 -89.1611 47 -90.0726 48 -88.5065 49 -90.4496 50 -89.1069
51 -88.8446 52 -89.2674 53 -88.5069 54 -89.3155 55 -89.4318
56 -89.2430 57 -89.2008 58 -88.9406 59 -89.0053 60 -89.3603
61 -89.4340 62 -89.4327 63 -89.6715 64 -89.7465 65 -88.0462
66 -90.3755 67 -90.1565 68 -89.2639 69 -89.7812 70 -54.0205
71 -54.2273 72 -52.8083 73 -53.3818 74 -52.8173 75 -53.2866
76 -53.0408 77 -53.0308 78 -54.7277 79 -52.6931 80 -52.9338
81 -53.3327 82 -53.2059 83 -52.8758 84 -52.7911 85 -53.0511
86 -53.1712 87 -52.2034 88 -52.4362 89 -53.6394 90 -53.0468
91 -52.7720 92 -53.3550 93 -51.8534 94 -53.3503 95 -54.1681
96 -52.8193 97 -53.3799 98 -53.0778 99 -53.3422 100 -53.2212
101 -54.3608 102 -53.1176 103 -53.0644 104 -53.1156 105 -53.3412
106 -53.3194 107 -52.5361 108 -52.8435 109 -52.6840 110 -52.5049
111 -53.1152 112 -52.3936 113 -51.5514 114 -54.4928 115 -52.8075
116 -53.6997 117 -53.1449 118 -52.6214 119 -53.3265 120 -52.8388
121 -52.7649 122 -53.1345 123 -52.6238 124 -53.0929 125 -52.6055
126 -53.5736 127 -53.3496 128 -54.0407 129 -75.2823 130 -75.0109
131 -75.2642 132 -75.4105 133 -75.0417 134 -75.3610 135 -74.8932
136 -75.1940 137 -75.6680 138 -76.4902 139 -75.1589 140 -74.8967
141 -75.5432 142 -75.5410 143 -74.5960 144 -75.6549 145 -75.9743
146 -75.6323 147 -75.9746 148 -77.2633 149 -76.0794 150 -75.5224
151 -75.5062 152 -75.3148 153 -75.1026 154 -75.1707 155 -75.5276
156 -75.5244 157 -75.2482 158 -75.6008 159 -75.5439 160 -75.4231
161 -74.3629 162 -75.1461 163 -71.5004 164 -74.4021 165 -74.9552
166 -74.9710 167 -75.3075 168 -74.8267 169 -75.3667 170 -74.9843
171 -75.2147 172 -74.8732 173 -75.2419 174 -74.9051 175 -75.1234
176 -75.0937 177 -74.6314 178 -73.5106 179 -76.0436 180 -75.9862
181 -76.0775 182 -77.2019 183 -75.6259 184 -75.5149 185 -75.1741
186 -75.3805 187 -75.0678 188 -75.3497 189 -74.1390 190 -75.8164
191 -76.4741 192 -75.6840 193 -74.8643 194 -75.4752 195 -74.9919
196 -75.3742 197 -75.4353 198 -75.4067 199 -75.4857 200 -75.3408
201 -75.2403 202 -75.0877 203 -75.4578 204 -75.3787 205 -75.4052
206 -75.3334 207 -75.1493 208 -75.6019 209 -75.5788 210 -75.3669
211 -75.4112 212 -75.4974 213 -75.3285 214 -75.2962 215 -75.5053
216 -75.1356 217 -36.7593 218 -35.7882 219 -35.1272 220 -36.9442
221 -35.7210 222 -37.0578 223 -35.1450 224 -35.0318 225 -35.4225
226 -34.8936 227 -33.9364 228 -35.2517 229 -37.6244 230 -35.2037
231 -35.4072 232 -35.3808 233 -36.6215 234 -36.6139 235 -35.5864
236 -35.9730 237 -35.4016 238 -37.6349 239 -37.9655 240 -36.9013
241 -37.1491 242 -36.6948 243 -37.0590 244 -36.9947 245 -37.0015
246 -36.5518 247 -36.7793 248 -37.2000 249 -37.0580 250 -36.5422
251 -36.8614 252 -36.8892 253 -37.0602 254 -36.1649 255 -36.1114
256 -36.8489 257 -36.9798 258 -36.4311 259 -37.1162 260 -36.0620
261 -37.3168 262 -38.0456 263 -36.8328 264 -37.2220 265 -36.9596
266 -37.0869 267 -37.1317 268 -36.9943 269 -36.8215 270 -37.1895
271 -37.2737 272 -36.9293 273 -37.7134 274 -37.9125 275 -36.9453
276 -37.1628 277 -36.8067 278 -37.2004 279 -36.9271 280 -37.0252
281 -36.4665 282 -36.5859 283 -37.2168 284 -37.0541 285 -36.7164
286 -36.7791 287 -36.8015 288 -37.0853 289 -36.1415 290 -36.5897
291 -36.8604 292 -36.9799 293 -36.3358 294 -37.0443 295 -36.0900
296 -37.3753 297 -38.2051 298 -36.8740 299 -37.0902 300 -36.8945
301 -37.0980 302 -37.2482 303 -36.9899 304 -36.9854 305 -37.1562
306 -37.3863 307 -37.1447 308 -36.5445 309 -36.5219 310 -36.6355
311 -36.7438 312 -36.6966 313 -36.7665 314 -36.5614 315 -36.5861
316 -36.6246 317 -36.2935 318 -36.1542 319 -36.4764 320 -37.0466
321 -36.9461 322 -37.1249 323 -36.3192 324 -36.4139 325 -36.3905
326 -35.5140 327 -35.4901 328 -35.4874 329 -37.6519 330 -38.0381
331 -38.0119 332 -36.8336 333 -36.6799 334 -36.8100 335 -37.5331
336 -37.4032 337 -37.1440 338 -37.1061 339 -37.0935 340 -37.2583
341 -36.4635 342 -36.5433 343 -36.4240 344 -37.1323 345 -37.1893
346 -37.2192 347 -36.6262 348 -36.6425 349 -36.6018 350 -36.6722
351 -36.5825 352 -36.5215 353 -36.9784 354 -36.9254 355 -36.8954
356 -36.4996 357 -36.5952 358 -36.4766 359 -36.8222 360 -36.8394
361 -36.9697 362 -36.4102 363 -36.4929 364 -36.4805 365 -37.3683
366 -37.5812 367 -37.4974 368 -37.1025 369 -37.1709 370 -37.2948
371 -39.1438 372 -36.6730 373 -36.9773 374 -39.6806 375 -39.5511
376 -38.8496 377 -39.7447 378 -36.3114 379 -36.4675 380 -36.1719
E-fermi : 0.8201 XC(G=0): -7.2185 alpha+bet : -6.6907
Fermi energy: 0.8201341826
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6401 2.00000
2 -21.1955 2.00000
3 -20.6366 2.00000
4 -20.5088 2.00000
5 -20.4907 2.00000
6 -20.3981 2.00000
7 -20.3281 2.00000
8 -20.2482 2.00000
9 -20.2426 2.00000
10 -20.1984 2.00000
11 -20.1806 2.00000
12 -20.1490 2.00000
13 -20.1226 2.00000
14 -20.0828 2.00000
15 -20.0744 2.00000
16 -20.0676 2.00000
17 -20.0133 2.00000
18 -19.9147 2.00000
19 -19.8675 2.00000
20 -19.8225 2.00000
21 -19.7922 2.00000
22 -19.7637 2.00000
23 -19.7262 2.00000
24 -19.7047 2.00000
25 -19.6856 2.00000
26 -19.6657 2.00000
27 -19.6438 2.00000
28 -19.6291 2.00000
29 -19.6044 2.00000
30 -19.6024 2.00000
31 -19.5739 2.00000
32 -19.5551 2.00000
33 -19.4900 2.00000
34 -19.4691 2.00000
35 -19.4557 2.00000
36 -19.4279 2.00000
37 -19.4064 2.00000
38 -19.3833 2.00000
39 -19.3401 2.00000
40 -19.3150 2.00000
41 -19.2941 2.00000
42 -19.2897 2.00000
43 -19.2702 2.00000
44 -19.2641 2.00000
45 -19.2187 2.00000
46 -19.2182 2.00000
47 -19.1808 2.00000
48 -19.1728 2.00000
49 -19.1681 2.00000
50 -19.1311 2.00000
51 -19.1189 2.00000
52 -19.1137 2.00000
53 -19.0906 2.00000
54 -19.0707 2.00000
55 -19.0597 2.00000
56 -19.0341 2.00000
57 -19.0220 2.00000
58 -19.0070 2.00000
59 -18.9983 2.00000
60 -18.9788 2.00000
61 -18.9529 2.00000
62 -18.9363 2.00000
63 -18.9303 2.00000
64 -18.9275 2.00000
65 -18.8986 2.00000
66 -18.8495 2.00000
67 -18.8440 2.00000
68 -18.8392 2.00000
69 -18.8361 2.00000
70 -18.7907 2.00000
71 -18.7728 2.00000
72 -18.7528 2.00000
73 -18.7466 2.00000
74 -18.7155 2.00000
75 -18.6809 2.00000
76 -18.6429 2.00000
77 -18.6144 2.00000
78 -18.6106 2.00000
79 -18.5933 2.00000
80 -18.5636 2.00000
81 -18.4630 2.00000
82 -18.3469 2.00000
83 -18.3139 2.00000
84 -18.2844 2.00000
85 -18.0296 2.00000
86 -17.9549 2.00000
87 -17.1682 2.00000
88 -15.1211 2.00000
89 -13.6019 2.00000
90 -13.5231 2.00000
91 -13.2157 2.00000
92 -13.0276 2.00000
93 -12.9321 2.00000
94 -12.8351 2.00000
95 -12.7534 2.00000
96 -12.7232 2.00000
97 -12.7157 2.00000
98 -12.6583 2.00000
99 -12.6077 2.00000
100 -12.5457 2.00000
101 -12.5068 2.00000
102 -12.4683 2.00000
103 -12.4429 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
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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 -5245.55230 -8366.23698 -4985.65177 644.91012 -1722.94319 937.16882
Hartree 13008.18553 10421.48265 12467.05945 413.72339 -1726.82696 449.04813
E(xc) -4968.66948 -4970.12432 -4967.22099 1.46020 0.59733 1.36994
Local -22726.33394-17057.89425-22359.68732 -1024.86406 3502.22127 -1311.20317
n-local -578.52914 -578.52935 -538.47307 -12.45645 -3.73955 6.70712
augment 255.15789 256.38642 245.58250 0.65105 -2.25983 -5.07454
Kinetic 19060.37040 19120.94871 18899.19128 -20.16848 -36.98164 -104.78472
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -180.6669450 -159.2630319 -224.4958237 3.2557739 10.0674325 -26.7684237
in kB -57.6731709 -50.8405345 -71.6643877 1.0393202 3.2137631 -8.5451153
external PRESSURE = -60.0593644 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
17.064250000 0.000000000 0.000000000 0.058602048 0.000000000 0.000000000
0.000000000 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.064250000 17.150000000 17.150000000 0.058602048 0.058309038 0.058309038
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.286E+02 -.113E+02 0.393E+02 -.324E+02 0.125E+02 -.430E+02 0.374E+01 -.116E+01 0.369E+01 0.911E-06 0.454E-03 0.407E-03
0.359E+02 -.942E+01 0.252E+02 -.391E+02 0.119E+02 -.289E+02 0.310E+01 -.249E+01 0.369E+01 0.259E-04 0.292E-03 0.249E-03
0.890E+01 0.400E+02 0.129E+02 -.816E+01 -.451E+02 -.145E+02 -.742E+00 0.512E+01 0.166E+01 0.307E-04 0.250E-03 0.467E-03
0.358E+02 0.960E+01 -.466E+02 -.388E+02 -.990E+01 0.511E+02 0.290E+01 0.305E+00 -.456E+01 0.249E-03 0.125E-03 0.390E-03
0.864E+01 -.405E+02 0.301E+02 -.719E+01 0.452E+02 -.328E+02 -.146E+01 -.466E+01 0.270E+01 0.176E-04 0.194E-03 0.444E-04
0.398E+02 0.334E+02 0.435E+02 -.431E+02 -.360E+02 -.468E+02 0.329E+01 0.261E+01 0.333E+01 -.285E-03 -.222E-03 0.356E-04
0.341E+02 -.169E+02 -.139E+02 -.373E+02 0.184E+02 0.183E+02 0.320E+01 -.149E+01 -.442E+01 -.128E-03 0.375E-04 -.459E-04
-.250E+02 -.358E+02 0.105E+02 0.272E+02 0.401E+02 -.126E+02 -.227E+01 -.434E+01 0.219E+01 0.322E-03 -.325E-04 0.315E-03
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0.180E+02 0.288E+02 0.212E+02 -.212E+02 -.312E+02 -.249E+02 0.317E+01 0.239E+01 0.379E+01 -.332E-04 -.149E-03 0.275E-03
-.271E+02 0.289E+02 -.254E+02 0.298E+02 -.332E+02 0.275E+02 -.269E+01 0.423E+01 -.208E+01 0.148E-03 -.361E-04 -.896E-04
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0.342E+02 -.343E+01 -.295E+01 -.399E+02 0.213E+01 0.325E+01 0.564E+01 0.129E+01 -.287E+00 -.127E-04 0.316E-03 -.856E-04
0.425E+02 0.301E+02 0.157E+02 -.473E+02 -.316E+02 -.180E+02 0.476E+01 0.158E+01 0.228E+01 -.200E-03 0.518E-03 0.116E-03
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0.584E+01 0.472E+02 -.481E+02 -.549E+01 -.496E+02 0.528E+02 -.351E+00 0.246E+01 -.471E+01 -.195E-03 0.124E-03 0.128E-04
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0.362E+01 -.532E+02 0.141E+02 -.382E+01 0.580E+02 -.164E+02 0.195E+00 -.484E+01 0.230E+01 -.138E-03 0.205E-03 0.278E-03
0.298E+02 -.137E+02 -.449E+02 -.329E+02 0.139E+02 0.492E+02 0.313E+01 -.116E+00 -.440E+01 0.206E-03 0.154E-04 0.409E-03
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0.889E+01 -.454E+02 -.186E+02 -.103E+02 0.504E+02 0.199E+02 0.138E+01 -.499E+01 -.135E+01 -.242E-04 -.203E-03 0.220E-04
0.105E+02 -.221E+02 -.429E+02 -.109E+02 0.231E+02 0.483E+02 0.368E+00 -.942E+00 -.541E+01 -.232E-03 0.347E-03 0.579E-03
0.979E+01 -.531E+02 0.198E+02 -.102E+02 0.580E+02 -.221E+02 0.371E+00 -.490E+01 0.232E+01 -.151E-03 0.408E-03 0.411E-03
0.342E+02 0.185E+02 0.170E+02 -.384E+02 -.214E+02 -.185E+02 0.424E+01 0.293E+01 0.152E+01 -.269E-03 0.603E-04 0.349E-03
0.229E+02 -.573E+02 -.643E+02 -.215E+02 0.617E+02 0.706E+02 -.149E+01 -.441E+01 -.633E+01 0.222E-03 0.119E-02 0.119E-02
0.792E+01 0.236E+02 -.405E+02 -.117E+02 -.269E+02 0.429E+02 0.377E+01 0.334E+01 -.238E+01 -.141E-03 -.158E-03 0.775E-03
-.338E+02 -.594E+02 -.103E+02 0.372E+02 0.637E+02 0.911E+01 -.342E+01 -.427E+01 0.114E+01 -.195E-03 0.431E-03 -.176E-03
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0.226E+01 0.102E+03 0.411E+02 -.241E+01 -.110E+03 -.444E+02 0.156E+00 0.759E+01 0.337E+01 -.565E-04 -.106E-02 0.186E-04
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-.574E+02 0.480E+02 0.109E+02 0.638E+02 -.525E+02 -.136E+02 -.629E+01 0.445E+01 0.265E+01 -.484E-03 0.484E-03 -.370E-04
0.369E+02 -.318E+02 0.123E+02 -.408E+02 0.360E+02 -.119E+02 0.386E+01 -.416E+01 -.395E+00 -.378E-03 -.436E-03 -.656E-03
-.205E+02 -.297E+01 0.601E+02 0.236E+02 0.387E+01 -.645E+02 -.308E+01 -.904E+00 0.447E+01 -.669E-03 -.356E-03 -.547E-03
0.185E+02 0.429E+02 0.101E+02 -.214E+02 -.478E+02 -.112E+02 0.281E+01 0.498E+01 0.104E+01 -.679E-03 -.251E-03 -.852E-03
-----------------------------------------------------------------------------------------------
-.175E+02 0.174E+02 0.273E+02 -.433E-12 -.112E-11 0.609E-12 0.175E+02 -.174E+02 -.273E+02 0.136E-01 -.143E-01 -.209E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68112 1.48250 17.07152 -0.019071 -0.011783 -0.044978
4.48627 1.47375 6.58883 0.026891 0.026624 0.040436
16.79206 4.72700 0.68574 -0.003048 -0.015154 -0.001084
5.30735 4.12101 5.05257 0.005312 0.011695 0.016010
1.69538 1.81403 9.00889 -0.026896 0.000947 -0.045696
4.79621 1.79471 13.45394 -0.018015 0.022664 0.031710
1.62976 4.66765 10.60918 0.018817 0.012636 0.058977
4.60709 4.61579 11.99416 -0.029896 -0.003728 -0.022007
0.30133 7.88893 17.00292 0.061529 -0.018259 0.007967
4.32491 7.13210 6.14870 -0.009445 0.000772 0.013263
1.15847 10.23281 2.22892 0.005870 -0.010503 -0.013996
4.18502 9.48876 3.76123 0.008697 0.009666 -0.016660
1.47190 6.44507 7.93860 -0.000963 0.014071 -0.009969
4.93000 6.83567 14.42623 -0.032430 0.002560 0.023688
5.05375 9.97588 13.85964 -0.010498 0.009367 -0.004484
1.37735 13.25083 0.05416 -0.010300 0.001791 -0.018785
4.47022 13.77377 7.05098 0.022960 -0.023651 0.065303
1.67824 15.88371 2.19410 -0.048410 -0.007806 0.009627
4.10994 15.98136 4.65517 0.027175 0.005231 -0.074113
1.46701 14.59607 7.97951 0.017793 -0.026818 -0.018143
4.40823 13.02322 14.78664 0.016031 -0.005726 0.023405
1.60257 16.18450 10.72258 -0.008882 0.007462 0.044396
4.62309 15.86203 12.37870 0.014819 0.007392 -0.024858
6.86838 2.10291 15.70153 -0.011378 0.008132 -0.041123
9.93516 1.59624 6.53757 -0.002565 -0.001879 0.030713
7.02455 5.23478 2.94118 -0.010458 -0.030640 0.009832
9.70197 4.05779 4.27933 -0.005081 0.004505 -0.049572
7.23407 1.45440 8.43583 0.008698 0.018469 -0.041495
9.82797 2.04123 14.62156 -0.001430 -0.003624 0.015549
7.48494 4.33734 9.99324 0.000395 0.011165 0.025112
9.75430 4.37570 12.44077 0.011125 -0.010378 -0.032645
7.18789 7.00166 0.32784 0.034544 -0.015245 -0.010413
9.93890 7.34680 5.65598 0.002071 0.002571 0.031327
6.95595 9.88772 2.01313 -0.025732 0.008617 0.033619
9.69621 10.17112 3.89301 0.000567 0.018230 -0.024690
7.61304 6.85526 7.90282 0.015921 0.004420 -0.017091
7.59938 11.17231 11.31811 0.037989 0.014881 0.020628
10.22023 11.36937 12.86910 -0.009399 0.017146 -0.023393
7.15445 12.18775 16.60918 -0.009282 0.007870 0.003163
10.19493 13.24376 6.58497 0.000765 -0.013484 0.014306
7.08063 15.96813 3.32748 0.228799 -0.010906 -0.046466
9.94492 15.98220 4.70134 -0.070250 -0.007934 -0.024732
7.43621 13.64034 8.62138 0.014399 0.002464 -0.021311
10.18009 13.78782 14.77337 0.017572 -0.010596 0.036398
7.32433 16.13894 10.60189 -0.013416 -0.015747 0.053273
9.53909 16.50607 13.02157 0.023170 -0.000444 -0.043317
12.27738 1.15255 16.71992 -0.004552 0.001808 0.006535
15.88751 1.31122 7.52789 0.031830 0.010286 0.007022
14.00191 3.25560 1.48708 0.022809 0.020272 0.018079
15.30989 2.98845 4.65278 -0.005113 0.019079 0.007171
12.84862 1.79902 8.96557 0.008456 -0.006025 -0.020414
15.38127 0.14982 15.57774 -0.002776 0.006555 0.027613
12.96014 3.86619 11.43565 0.021413 0.013348 -0.001336
15.82151 5.01772 12.27354 -0.011397 -0.004368 -0.034067
13.19872 8.02268 16.96643 0.073680 -0.043908 0.038938
16.91311 5.51901 5.57876 0.001312 -0.035985 -0.014254
12.07733 10.55607 1.53544 0.008242 0.026351 0.060522
16.71538 10.30331 5.16399 -0.000354 -0.036172 -0.020415
15.21886 8.16951 14.39050 0.001547 0.002188 0.031466
12.29928 12.13993 11.09574 0.005627 -0.016655 0.028481
14.85818 11.26627 12.93994 -0.001654 0.007005 -0.017657
12.56748 13.57196 16.83352 0.001732 0.020457 -0.033579
15.95838 13.07225 6.79674 -0.012491 0.014822 0.031330
11.89308 16.26064 2.01622 0.012088 -0.000405 0.034800
14.28685 13.41474 4.30948 -0.013579 0.021987 -0.004530
13.11101 13.25535 8.49330 0.008730 -0.003710 -0.037522
15.58829 13.28057 15.27208 -0.007086 -0.002187 0.031648
13.56986 15.77157 10.68089 0.007348 0.007876 0.036935
16.10495 15.95106 12.74225 0.031626 0.009935 -0.038715
1.36243 0.56983 1.55441 0.031012 0.024401 0.030474
0.90419 3.41757 0.01507 0.027739 0.018986 -0.008073
4.01615 5.43310 5.37760 -0.022661 -0.025965 -0.016668
3.21111 2.14694 7.87248 0.008493 0.024707 0.006067
5.79161 5.02273 10.58426 0.014995 0.011234 -0.013039
16.96352 9.11837 1.25396 -0.034473 0.013031 0.010629
2.77010 9.21119 2.49430 -0.008406 -0.005220 -0.007718
2.81739 7.57012 7.26842 -0.013772 0.012446 0.004155
17.05626 8.39344 9.18388 0.042528 -0.018328 0.022369
3.97142 11.55870 13.55846 -0.027258 0.005719 -0.038649
6.41604 10.12170 12.44455 0.006316 -0.034095 -0.021070
16.87194 8.50771 15.27833 0.008783 0.009369 -0.029481
1.44591 12.03063 1.55547 0.029057 0.029418 0.042544
4.79997 14.80663 14.00078 0.024446 0.028666 0.038064
3.13154 15.33094 11.37026 -0.011480 -0.016324 -0.009509
3.03569 12.98240 16.24916 0.004286 -0.002532 0.016726
10.44018 5.76136 4.71792 0.040462 -0.002002 -0.007446
11.46882 4.96030 11.73145 -0.010724 0.007507 0.006773
8.52420 2.92457 15.60148 -0.009010 0.007330 0.004937
10.10868 11.45968 5.56762 0.022868 -0.040312 0.026115
5.79473 7.27824 7.40069 0.002026 0.000386 0.020195
6.47765 6.75198 15.63751 0.032975 -0.007434 -0.012342
6.86686 12.26224 9.86638 -0.050588 -0.007931 -0.001066
8.77911 12.88103 15.55349 0.016840 -0.010073 -0.032539
15.77357 1.43943 5.61665 0.002492 -0.043733 -0.030944
15.22195 2.54459 2.73849 0.023154 -0.026575 -0.022497
14.60425 2.32268 8.42683 -0.015504 0.010649 0.006085
11.60222 2.01754 7.42484 0.010567 0.008861 -0.019298
12.65014 0.12926 9.91376 -0.044142 -0.002859 0.006470
15.33124 6.33575 13.67743 -0.032026 -0.032574 0.035652
13.51272 0.36948 15.54799 0.005657 -0.012189 -0.010062
11.71302 6.99037 7.69611 0.003327 0.030328 -0.003159
14.61644 9.39841 13.06034 -0.024787 -0.012726 -0.040914
11.73814 11.93592 0.26226 -0.042748 -0.001516 -0.013103
15.52240 14.27034 5.45508 -0.013443 0.020608 -0.007737
12.58478 14.64777 1.28315 0.029962 -0.018402 0.032693
16.32372 14.38478 13.83248 0.042311 -0.018093 -0.004554
6.78057 4.16519 6.15316 0.002857 -0.007050 0.002876
3.46199 2.11681 14.69131 0.021315 0.006315 0.014291
3.42302 6.39486 15.42362 0.006593 0.002059 0.016616
4.70273 9.80119 15.72344 -0.011595 0.005895 0.058926
1.38376 15.81624 6.58207 0.037891 0.003603 -0.027483
7.06496 6.82684 3.85890 0.000535 0.008020 0.042935
7.62080 10.48041 15.87030 0.016156 -0.030334 -0.031838
7.38515 15.85050 1.54630 -0.038819 -0.014380 0.004792
15.49661 16.72299 8.07484 -0.001081 -0.020947 0.030656
13.01477 4.75119 1.85817 -0.028560 0.023521 -0.003348
15.83523 16.00235 16.83134 -0.016001 -0.009509 0.031929
13.28900 2.60463 12.77085 0.006985 -0.015276 0.037643
0.56110 6.59140 4.23841 0.004094 0.021242 0.004651
15.12177 9.39157 4.87993 0.002466 -0.006113 0.002017
11.00031 13.47260 10.78093 -0.017218 0.014436 -0.012373
15.16590 13.02004 2.70460 0.011399 0.002800 -0.020955
12.79018 15.26691 12.30371 0.071059 0.019158 0.026265
4.40366 11.95396 6.75279 0.012497 -0.029947 0.016681
8.10802 8.20982 9.06406 0.001269 0.039721 0.016551
13.19402 17.02663 3.11390 -0.012796 0.002332 0.013656
13.68979 3.77728 5.12184 -0.000200 0.006821 0.009831
11.35735 6.90322 15.35819 -0.006847 -0.016990 -0.000943
4.64855 2.62349 5.41337 -0.024091 -0.009565 -0.016199
5.75411 4.27284 3.44658 -0.012313 0.007846 -0.023967
0.36446 1.70090 8.04779 0.002699 -0.002089 -0.016990
1.81808 0.52152 10.02905 0.009851 -0.015199 0.011411
4.75986 3.01514 12.35578 0.013114 -0.003470 -0.010255
1.52532 3.14500 9.99258 -0.004532 -0.005232 0.006192
4.96418 5.61675 13.25943 0.029438 0.000962 0.007756
2.97752 4.81116 11.55436 -0.004140 0.001168 0.003121
16.24652 1.40013 16.31702 0.022832 0.013550 0.014412
16.74023 6.26735 0.09824 -0.004583 0.010932 -0.005013
4.30865 8.27281 4.90520 -0.001829 -0.002627 0.005140
5.61145 9.69474 2.97653 0.014033 0.006758 -0.013391
0.96341 5.35550 6.79844 -0.017282 -0.010271 -0.015250
1.86859 5.69204 9.33569 0.017169 0.002461 -0.023113
4.76591 8.28747 13.59236 0.002305 0.005538 -0.006890
0.09274 7.35429 8.20264 -0.022804 0.005548 0.008683
4.27384 14.65637 5.61928 -0.010102 0.017030 -0.031939
1.65350 14.75331 0.95398 0.009149 0.000484 0.005598
4.07209 0.13667 5.64848 -0.028530 -0.032237 -0.015146
5.60282 16.06001 3.84704 -0.252642 0.011902 0.091091
3.00144 15.90898 3.38472 0.021136 -0.000679 0.034018
3.08658 14.09561 7.95962 -0.003977 0.011935 0.011773
0.24799 13.47226 7.69786 0.013949 -0.007471 0.010081
1.12487 15.18704 9.47387 -0.037229 0.018573 0.007363
4.56259 0.32207 12.77087 -0.017535 -0.034958 -0.013916
5.90849 15.71958 11.31327 -0.005813 -0.003980 -0.007269
16.94215 13.16090 16.34631 0.009604 -0.000624 0.005833
9.62599 2.88636 5.50044 0.003132 -0.007429 0.004771
8.35841 4.29259 3.33702 0.003135 -0.005161 -0.004190
8.60679 1.34641 7.49295 0.000123 -0.004217 0.014375
5.91462 1.23474 7.42590 -0.018747 -0.011726 -0.007075
7.21742 0.30301 9.60991 0.000382 0.005226 0.013870
10.13722 2.86927 13.23470 0.006629 -0.005498 -0.016163
7.18863 2.90354 9.18099 -0.010675 -0.029540 -0.011688
9.13474 5.39204 13.46605 -0.032868 0.013558 0.033253
8.70867 4.11078 11.06235 0.012535 -0.014124 0.003581
6.25764 1.79307 14.19661 0.048098 0.000361 0.032875
6.84445 5.68370 1.34672 -0.029261 0.001137 -0.010919
9.80352 8.69269 4.67969 0.002744 0.004994 0.000668
7.00485 8.42561 1.17091 -0.018273 0.012410 -0.004955
10.86956 10.34121 2.69600 0.014933 0.010060 0.004682
8.24910 10.10323 3.09581 0.000076 0.006784 0.002972
8.62473 6.97883 6.58404 -0.002585 -0.001307 -0.002804
7.84260 5.44168 8.76567 0.024950 -0.006460 -0.005487
10.08996 10.04705 13.83178 0.007319 0.018914 0.012700
10.82118 12.62466 13.73010 0.020413 -0.015302 -0.008958
11.28720 10.95220 11.66010 -0.012310 -0.001018 0.003247
8.77338 11.87618 12.26180 -0.003990 -0.005749 0.002691
8.81802 6.92982 0.05927 0.080196 -0.130424 -0.202327
6.84648 11.19952 1.08427 -0.003006 -0.005521 -0.004337
10.23328 14.61298 5.57181 0.029032 0.003128 -0.000749
10.15314 0.20628 5.57533 0.035883 0.000210 -0.003569
10.64295 16.02811 3.18698 0.006657 -0.005467 -0.014250
8.27451 15.92935 4.36814 -0.012604 -0.002584 0.000646
8.79646 13.37158 7.58741 0.003310 -0.010356 -0.002931
6.00111 14.02582 7.74536 -0.012024 0.007075 -0.012899
9.74785 15.09481 13.84232 -0.017466 0.018524 -0.012212
7.79905 14.92509 9.58551 0.035997 0.003628 -0.002962
9.30946 0.52762 14.15215 -0.006358 0.019087 0.018671
8.38034 16.37014 11.84510 0.009282 0.006581 -0.002856
5.78013 12.65355 15.63478 -0.018921 0.017560 -0.019005
11.59083 0.18846 0.75980 -0.025021 0.010950 -0.021477
13.17206 2.28715 0.48985 -0.015983 -0.022666 -0.020852
16.53933 4.08041 4.87116 0.026710 0.015878 0.005424
12.57775 3.04212 10.03810 -0.034514 0.005043 0.014499
0.21102 5.11408 11.39196 -0.005672 0.010152 -0.006813
14.45742 4.73439 11.34260 0.002092 -0.003757 0.004103
11.12858 1.80587 15.73103 0.000303 0.007827 -0.003238
14.21956 7.45058 0.98082 -0.154099 0.123138 0.003926
12.40226 9.25746 0.54476 -0.009932 -0.016456 -0.017654
16.36458 11.67427 6.02665 0.014193 0.002881 -0.005288
0.42438 10.55421 3.71530 -0.001802 0.018048 0.015314
15.53068 6.13547 6.23322 0.012347 0.059962 0.091793
11.17910 7.79861 6.64834 0.030338 -0.019801 0.029292
15.21626 11.88442 14.44238 0.008228 -0.014759 0.013703
16.20933 11.55259 12.01306 0.010953 0.053070 -0.158126
13.60421 12.04773 12.14700 0.021694 0.009109 0.007020
14.06355 8.35884 15.60221 -0.024712 0.006078 0.004905
12.15277 6.82952 16.55359 -0.031216 -0.004088 -0.015553
14.52043 12.93898 7.66241 0.012719 -0.005645 -0.011357
11.68925 13.33825 7.50059 -0.002767 -0.001009 0.004523
12.91294 11.98681 9.54819 0.007565 -0.012522 0.007188
13.46578 14.60657 9.42794 0.003612 -0.000631 -0.005557
15.81366 17.08588 13.95874 0.007007 0.005023 -0.003390
0.49148 16.24267 11.96257 0.006717 0.006318 0.028300
15.09447 16.00822 11.40107 -0.011669 -0.002144 -0.014756
14.14683 13.51680 16.15495 -0.004372 -0.000015 0.009296
11.51449 14.18966 15.70889 -0.006345 0.010878 0.005265
16.84475 4.80624 2.16413 0.001627 0.004726 0.013687
1.63587 0.97103 16.06667 0.009223 0.005439 0.022874
3.91544 10.74402 4.49121 -0.010175 0.005102 0.019357
0.21578 8.00754 10.19307 -0.004938 0.014161 -0.046888
1.75725 7.63728 17.04693 -0.007428 0.002542 0.005935
16.02617 8.77292 9.16816 -0.033639 0.013182 0.007065
6.96104 0.80775 16.45165 -0.003357 -0.017254 0.008027
5.90359 2.96780 16.45520 -0.024437 -0.003412 0.003304
10.67468 3.42408 3.33840 0.022389 0.001863 0.016759
8.32646 10.11113 10.58463 0.008581 0.000752 -0.007392
7.01988 13.36377 0.41723 0.002571 0.001958 0.017073
10.75101 16.87088 12.27305 0.011806 0.000470 0.014651
15.30573 4.12944 0.46669 -0.022200 -0.007615 0.002074
16.04665 3.80418 13.11131 0.003187 -0.001374 0.021077
0.60785 9.54474 6.01949 0.027070 0.006599 0.000439
13.29083 10.76384 2.36668 0.021701 -0.000184 -0.010832
12.10322 7.66001 8.47788 0.003508 -0.026835 -0.011246
12.54474 6.37068 7.31850 0.007239 0.002679 0.010801
13.10287 14.30059 4.11919 -0.022424 -0.004221 0.000814
0.54916 15.53671 3.09955 -0.016024 0.002103 -0.013385
13.74492 12.16418 4.91243 -0.017826 -0.011738 0.005305
0.91108 1.01871 2.46217 0.000521 -0.013893 -0.019307
1.87029 3.64521 0.50465 0.018833 -0.000798 -0.007190
3.25015 4.96664 6.01875 -0.018180 0.013718 -0.002582
2.79587 3.00663 7.30675 -0.015610 -0.008815 0.014916
5.97875 6.10646 10.70434 0.003840 0.001343 -0.002768
16.15873 9.78596 0.89873 -0.023837 -0.007872 0.000718
2.41096 8.17283 2.62008 -0.014341 0.001220 -0.004036
2.23414 8.30043 6.67478 -0.015530 -0.005387 0.007854
2.89783 11.35449 13.72284 -0.014142 0.003807 -0.007879
5.78673 9.61088 11.67902 -0.010847 -0.003511 0.014284
0.61133 8.18199 14.59259 0.026071 0.004447 0.015824
0.85504 12.59223 2.30317 0.004668 -0.017781 -0.022453
5.87630 14.88055 14.25706 -0.023426 -0.000954 -0.005934
2.70544 14.46098 11.90511 -0.022616 -0.001036 -0.009999
3.09694 11.88374 16.40318 0.000435 0.006423 -0.010072
10.70924 6.10296 3.69676 0.000226 -0.010759 0.011829
11.26462 5.49412 10.78564 -0.006699 0.001706 -0.000523
8.42346 3.90904 15.09604 -0.004466 0.005411 0.003615
11.15910 11.11968 5.67878 -0.015822 0.017937 -0.002893
5.84642 8.38307 7.51279 -0.002761 -0.005621 -0.000794
6.79654 5.69731 15.49311 0.003242 0.011158 0.006663
6.40445 11.45934 9.25546 -0.003473 0.022070 0.000779
9.36013 11.94585 15.66443 0.008305 0.016505 -0.007561
16.74347 1.09165 5.21409 0.001393 0.000675 0.010917
15.14633 1.45018 2.66942 0.006060 0.018789 0.003751
14.51293 3.34871 8.03358 -0.002587 0.005388 0.000785
12.29251 1.81840 6.57973 0.022514 0.001463 0.020437
11.90929 16.72645 9.30201 -0.010168 0.013369 0.007280
15.84533 5.83298 14.52487 -0.004121 0.020904 -0.021777
13.30213 0.90526 14.60682 -0.013293 0.001475 0.000032
13.52486 9.21206 13.06233 -0.001479 0.008611 -0.000104
11.53450 11.36036 16.48894 0.002412 0.014843 0.016138
15.08351 15.18508 5.87524 0.003912 -0.017793 -0.009307
12.34894 13.89090 2.05310 -0.003347 0.017328 -0.005995
16.62050 13.56306 13.15143 -0.002840 0.023606 0.010344
2.36962 1.04277 1.51391 -0.008847 -0.020565 0.004275
1.05468 3.64891 16.09229 -0.002257 -0.011375 0.026383
3.51190 5.62546 4.41509 -0.013641 -0.000575 0.010165
3.91949 2.61668 8.58531 0.024601 -0.003664 -0.020286
5.20571 4.94380 9.64770 -0.021323 0.002213 0.012749
16.48862 8.53485 2.06400 -0.006562 0.006994 -0.010655
3.26253 9.21361 1.50161 0.019156 -0.005060 0.013941
3.19993 8.15567 8.12429 0.012619 0.002273 -0.007342
4.06720 11.91679 12.51882 -0.004104 -0.011343 0.027058
7.14212 9.32401 12.70465 0.010806 0.019500 -0.019171
16.96318 9.60868 15.35465 0.004182 -0.009508 0.002317
2.49188 12.22492 1.87566 -0.015255 -0.007372 -0.010958
4.31712 15.47882 14.74147 -0.008068 -0.014256 -0.009532
3.57495 14.89632 10.45589 0.023972 -0.002175 0.009494
3.68222 13.36730 17.06706 0.016761 -0.013461 -0.022314
11.41707 5.51472 5.17826 0.005478 0.014621 -0.004797
11.73915 5.74747 12.45804 0.016984 0.004459 -0.002919
8.86130 3.10316 16.63568 0.027574 0.006148 0.002333
9.57277 10.85560 6.32700 0.009396 0.026160 -0.023696
5.26680 6.97408 8.32917 -0.025436 0.005253 -0.007460
7.26421 7.30608 15.08707 0.014842 -0.010112 0.022533
6.00087 12.81952 10.28035 -0.001845 -0.009735 -0.009767
8.24816 12.70026 14.59134 -0.017220 -0.010227 0.016355
15.04787 0.65178 5.33600 0.001929 0.012359 -0.004520
16.23800 2.77814 2.37431 0.011852 -0.008129 0.012639
15.05390 2.46769 9.42987 0.019101 0.000050 -0.012065
11.53954 3.12563 7.43504 0.005360 -0.010638 -0.000038
12.05093 0.48406 10.77729 -0.001650 -0.007095 -0.016251
14.28281 5.97509 13.77151 0.019967 0.015668 -0.006138
13.15161 16.48967 15.35723 -0.026988 -0.015240 -0.012849
14.96595 9.01844 12.08222 -0.003840 0.013063 0.019135
10.75708 12.37916 0.53276 -0.002712 -0.014597 -0.002130
16.40006 14.55695 4.85783 0.021486 0.006966 -0.003244
13.65890 14.84615 1.46189 -0.017676 -0.006158 -0.010940
0.21977 14.69876 14.29088 -0.013758 -0.006532 -0.012991
6.45969 4.19520 7.20053 0.006066 0.000163 -0.014118
7.34839 3.23848 6.01604 0.017901 0.010973 0.013655
7.46219 5.00360 5.98510 0.017616 -0.006493 0.010499
3.56449 3.13009 15.10737 -0.010117 -0.018592 -0.005275
2.47321 2.02641 14.22216 -0.040352 0.002087 0.005751
3.51920 1.39885 15.52038 -0.004098 0.018501 -0.020533
3.33052 7.04454 16.30138 -0.002826 -0.017480 -0.026964
2.49918 6.44596 14.83063 -0.039296 -0.003331 0.003857
3.54911 5.36215 15.78705 -0.007027 0.016327 -0.007339
5.14099 8.90929 16.18651 -0.005782 0.023871 -0.015263
4.89913 10.66050 16.36777 -0.004523 -0.034487 -0.030736
3.60745 9.63624 15.68531 0.004518 0.002992 -0.005883
0.38613 16.21507 6.39454 -0.022452 0.011143 -0.011133
2.06484 16.65800 6.74960 -0.006705 -0.012765 -0.002926
1.69577 15.29234 5.66425 -0.009032 0.015109 0.035610
6.20072 7.42249 3.55176 -0.007562 0.004618 0.004459
7.05050 6.73561 4.94830 0.000919 0.005119 -0.048539
7.95409 7.40753 3.57919 0.001654 -0.006232 0.001895
6.93618 9.68233 16.14740 0.012888 0.011716 0.001413
7.73970 10.50551 14.77864 -0.002030 -0.001461 0.046600
8.60117 10.19163 16.28068 0.014473 -0.000751 -0.006764
7.20419 14.79149 1.20775 0.002541 0.018136 -0.005139
6.69559 16.50002 0.98832 -0.000407 -0.008558 -0.000098
8.42457 16.11601 1.32070 0.040006 0.005966 -0.016896
16.10946 15.91351 7.68064 -0.006853 0.014206 0.003624
15.60633 16.69233 9.17038 -0.002162 0.008185 -0.046577
14.44728 16.49553 7.84003 -0.021505 -0.008662 -0.000041
12.18137 4.40820 2.49469 -0.008786 0.011210 -0.008531
13.57314 5.53531 2.38365 0.001268 -0.013254 -0.009899
12.58743 5.17794 0.93703 -0.003377 -0.004024 0.021813
16.89509 15.72897 16.79477 0.026513 -0.009335 0.005081
15.22732 15.09793 16.85677 0.009394 0.022940 -0.005810
15.67207 16.50973 0.64925 0.004427 -0.016140 -0.039004
14.21283 2.04038 12.57626 0.006633 0.001861 0.006405
13.38751 3.09398 13.75345 -0.000433 -0.020031 -0.038019
12.43749 1.91360 12.82545 0.004004 0.007233 -0.000906
0.93848 7.53971 4.64685 0.002489 -0.016490 -0.014523
1.39226 6.08039 3.73209 0.009677 0.006716 0.002719
16.85972 6.82556 3.48549 -0.001797 -0.004654 0.012848
14.50381 9.90665 4.13005 -0.018267 -0.005969 0.003917
15.29151 8.36246 4.53422 -0.005025 0.021452 0.006848
14.54406 9.33576 5.81473 -0.019871 -0.002928 -0.008208
11.30349 14.37691 10.25277 -0.008115 -0.012682 0.009788
10.34096 12.91407 10.09488 -0.019902 0.010850 0.003696
10.39122 13.75763 11.64059 -0.014324 0.000754 -0.008067
15.62424 13.91901 2.26505 -0.001696 -0.020902 0.012532
15.97171 12.30939 2.93448 0.004219 0.007897 -0.006778
14.52387 12.55065 1.95024 0.001558 0.008746 0.014335
13.35321 14.41546 12.71467 -0.017812 0.028552 -0.024201
12.96707 16.12850 12.96909 -0.013388 -0.036268 -0.032168
11.73640 15.02893 12.34968 -0.059357 -0.011939 0.012435
3.45188 11.64918 6.30175 -0.009372 -0.001573 -0.003894
5.22279 11.59656 6.11610 0.006791 -0.002740 0.000052
4.48362 11.45647 7.73396 -0.001266 0.024722 -0.043203
9.13740 8.06416 9.42208 0.014974 0.004678 0.005125
8.05606 9.19776 8.58209 0.000903 -0.042769 0.016248
7.45749 8.22701 9.95017 0.002737 -0.000361 -0.012992
13.29102 16.44544 4.04134 0.010096 0.011005 -0.024969
14.17095 17.02654 2.61534 0.036445 0.003268 0.001193
12.91838 0.90739 3.38268 0.005833 -0.028564 -0.012204
13.61704 3.95126 6.20172 -0.009475 -0.001307 -0.015313
13.61796 4.75878 4.63238 -0.013265 -0.010209 0.007059
12.83273 3.16767 4.80195 -0.035464 0.003791 0.004241
15.74330 6.68638 7.02383 -0.029473 -0.052221 -0.077026
10.95435 6.33058 8.15314 -0.005115 0.017534 -0.015684
0.67562 9.22852 8.95314 -0.008416 -0.027350 -0.001161
16.04274 11.86466 11.10492 0.029325 -0.054660 0.160344
10.07354 9.17273 13.40965 0.001260 -0.016703 -0.006396
9.09163 6.43580 16.41100 -0.056474 0.116278 0.193795
14.96077 6.92054 0.63843 0.118721 -0.092828 -0.046361
10.61714 7.71406 15.43706 -0.008238 -0.014063 -0.007825
11.99030 7.08741 14.47287 -0.000134 -0.007543 0.026311
10.83658 5.94812 15.20306 -0.012226 0.018654 -0.012066
-----------------------------------------------------------------------------------
total drift: 0.026760 -0.033275 0.068463
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.9446664274 eV
energy without entropy= -2279.9683529179 energy(sigma->0) = -2279.95256192
d Force = 0.7672806E-02[-0.606E-02, 0.214E-01] d Energy = 0.7609150E-02 0.637E-04
d Force = 0.3058461E+02[ 0.305E+02, 0.306E+02] d Ewald = 0.3058461E+02-0.466E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.007609 1 .order -0.007673 -0.021403 0.006057
(g-gl).g = 0.243E-01 g.g = 0.244E-01 gl.gl = 0.124E+00
g(Force) = 0.244E-01 g(Stress)= 0.000E+00 ortho = 0.861E-04
gamma = 0.19530
trial = 0.87831
opt step = 0.68245 (harmonic = 0.68456) maximal distance =0.00318836
next E = -2279.945343 (d E = -0.00829)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 5 -------------------------------------------
--------------------------------------- Iteration 5( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.4899726E-03 (-0.1152702E-01)
number of electron 1204.0000446 magnetization
augmentation part 54.0677254 magnetization
free energy = -0.227994515947E+04 energy without entropy= -0.227996883882E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2266415E-03 (-0.3147011E-03)
number of electron 1204.0000445 magnetization
augmentation part 54.0663348 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9012
0.9012
free energy = -0.227994538611E+04 energy without entropy= -0.227996906203E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.4023159E-04 (-0.1194913E-04)
number of electron 1204.0000445 magnetization
augmentation part 54.0662878 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2870
1.1097 1.4643
free energy = -0.227994534588E+04 energy without entropy= -0.227996902302E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.8023591E-05 (-0.8884124E-05)
number of electron 1204.0000445 magnetization
augmentation part 54.0662878 magnetization
free energy = -0.227994533785E+04 energy without entropy= -0.227996901224E+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 -89.4655 2 -89.9364 3 -90.2735 4 -88.6328 5 -89.5956
6 -88.8587 7 -89.9659 8 -89.2148 9 -89.2192 10 -88.7960
11 -89.0192 12 -88.8191 13 -89.3755 14 -88.6863 15 -88.5529
16 -89.8249 17 -89.8704 18 -90.1104 19 -90.9912 20 -89.5599
21 -88.6142 22 -89.4386 23 -88.9628 24 -88.1536 25 -90.0789
26 -89.0176 27 -89.2595 28 -90.0213 29 -89.0659 30 -89.1272
31 -87.6300 32 -89.1138 33 -89.2955 34 -89.1207 35 -89.9661
36 -88.8002 37 -88.5113 38 -89.2548 39 -87.9212 40 -90.6170
41 -91.3163 42 -90.9130 43 -90.0713 44 -88.9616 45 -89.8247
46 -89.1604 47 -90.0716 48 -88.5067 49 -90.4509 50 -89.1079
51 -88.8451 52 -89.2673 53 -88.5062 54 -89.3160 55 -89.4288
56 -89.2409 57 -89.1997 58 -88.9392 59 -89.0047 60 -89.3594
61 -89.4338 62 -89.4332 63 -89.6715 64 -89.7458 65 -88.0445
66 -90.3757 67 -90.1575 68 -89.2630 69 -89.7810 70 -54.0200
71 -54.2270 72 -52.8082 73 -53.3816 74 -52.8181 75 -53.2865
76 -53.0415 77 -53.0313 78 -54.7250 79 -52.6925 80 -52.9319
81 -53.3321 82 -53.2050 83 -52.8743 84 -52.7905 85 -53.0520
86 -53.1707 87 -52.2029 88 -52.4349 89 -53.6377 90 -53.0461
91 -52.7711 92 -53.3533 93 -51.8523 94 -53.3509 95 -54.1692
96 -52.8193 97 -53.3801 98 -53.0774 99 -53.3405 100 -53.2209
101 -54.3588 102 -53.1168 103 -53.0629 104 -53.1146 105 -53.3406
106 -53.3178 107 -52.5341 108 -52.8429 109 -52.6830 110 -52.5035
111 -53.1121 112 -52.3922 113 -51.5504 114 -54.4947 115 -52.8065
116 -53.7000 117 -53.1442 118 -52.6192 119 -53.3249 120 -52.8373
121 -52.7634 122 -53.1333 123 -52.6223 124 -53.0910 125 -52.6034
126 -53.5723 127 -53.3485 128 -54.0382 129 -75.2817 130 -75.0112
131 -75.2670 132 -75.4098 133 -75.0430 134 -75.3605 135 -74.8922
136 -75.1976 137 -75.6700 138 -76.4913 139 -75.1589 140 -74.8988
141 -75.5432 142 -75.5407 143 -74.5960 144 -75.6540 145 -75.9686
146 -75.6325 147 -75.9695 148 -77.2621 149 -76.0769 150 -75.5234
151 -75.5073 152 -75.3129 153 -75.1032 154 -75.1725 155 -75.5299
156 -75.5231 157 -75.2494 158 -75.6020 159 -75.5451 160 -75.4219
161 -74.3617 162 -75.1462 163 -71.4982 164 -74.4031 165 -74.9559
166 -74.9725 167 -75.3083 168 -74.8261 169 -75.3691 170 -74.9854
171 -75.2160 172 -74.8729 173 -75.2414 174 -74.9053 175 -75.1238
176 -75.0946 177 -74.6322 178 -73.5085 179 -76.0423 180 -75.9846
181 -76.0774 182 -77.2092 183 -75.6269 184 -75.5162 185 -75.1740
186 -75.3803 187 -75.0671 188 -75.3512 189 -74.1408 190 -75.8158
191 -76.4744 192 -75.6867 193 -74.8638 194 -75.4774 195 -74.9946
196 -75.3745 197 -75.4372 198 -75.4041 199 -75.4847 200 -75.3411
201 -75.2382 202 -75.0892 203 -75.4581 204 -75.3778 205 -75.4069
206 -75.3349 207 -75.1486 208 -75.6040 209 -75.5805 210 -75.3663
211 -75.4102 212 -75.4967 213 -75.3308 214 -75.2963 215 -75.5077
216 -75.1381 217 -36.7585 218 -35.7907 219 -35.1273 220 -36.9485
221 -35.7242 222 -37.0534 223 -35.1432 224 -35.0310 225 -35.4242
226 -34.8930 227 -33.9372 228 -35.2533 229 -37.6257 230 -35.2032
231 -35.4074 232 -35.3817 233 -36.6238 234 -36.6131 235 -35.5873
236 -35.9754 237 -35.4008 238 -37.6368 239 -37.9653 240 -36.9022
241 -37.1504 242 -36.6961 243 -37.0590 244 -36.9962 245 -37.0031
246 -36.5515 247 -36.7796 248 -37.2005 249 -37.0592 250 -36.5420
251 -36.8620 252 -36.8910 253 -37.0618 254 -36.1664 255 -36.1128
256 -36.8484 257 -36.9800 258 -36.4322 259 -37.1165 260 -36.0620
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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 0.012 -0.014 0.005 0.022 -0.026
26.679 37.233 0.003 0.016 -0.019 0.006 0.031 -0.036
0.002 0.003 4.273 0.001 0.002 7.968 0.001 0.003
0.012 0.016 0.001 4.273 0.000 0.001 7.968 0.001
-0.014 -0.019 0.002 0.000 4.276 0.003 0.001 7.974
0.005 0.006 7.968 0.001 0.003 14.868 0.002 0.006
0.022 0.031 0.001 7.968 0.001 0.002 14.869 0.001
-0.026 -0.036 0.003 0.001 7.974 0.006 0.001 14.881
total augmentation occupancy for first ion, spin component: 1
7.492 -3.331 0.125 -0.991 -1.045 -0.050 0.389 0.450
-3.331 1.626 -0.112 0.562 0.846 0.039 -0.210 -0.328
0.125 -0.112 3.301 0.097 -0.270 -0.842 -0.019 0.060
-0.991 0.562 0.097 3.635 0.610 -0.019 -0.940 -0.299
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-0.050 0.039 -0.842 -0.019 0.060 0.224 0.003 -0.012
0.389 -0.210 -0.019 -0.940 -0.294 0.003 0.259 0.124
0.450 -0.328 0.060 -0.299 -1.321 -0.012 0.124 0.417
------------------------ 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 -5241.86630 -8366.29994 -4982.46242 645.69736 -1723.16524 937.67159
Hartree 13010.21253 10423.35058 12469.26386 414.16911 -1726.92945 449.06996
E(xc) -4968.85968 -4970.28914 -4967.39355 1.45934 0.59737 1.36827
Local -22732.11142-17059.72363-22364.75399 -1026.05413 3502.56412 -1311.68528
n-local -578.45215 -578.87016 -538.62418 -12.44341 -3.74979 6.74449
augment 255.16157 256.42344 245.59492 0.64943 -2.25993 -5.07629
Kinetic 19061.50703 19121.87953 18899.93362 -20.18471 -36.97516 -104.78006
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -179.7043113 -158.8252427 -223.7376380 3.2929854 10.0819088 -26.6873215
in kB -57.3658754 -50.7007818 -71.4223569 1.0511990 3.2183843 -8.5192255
external PRESSURE = -59.8296714 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
17.064250000 0.000000000 0.000000000 0.058602048 0.000000000 0.000000000
0.000000000 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.064250000 17.150000000 17.150000000 0.058602048 0.058309038 0.058309038
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.172E+02 0.173E+02 0.275E+02 -.590E-12 0.263E-12 -.885E-12 0.172E+02 -.173E+02 -.274E+02 0.919E-02 0.610E-02 -.815E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68102 1.48249 17.07128 -0.015687 -0.009452 -0.033234
4.48661 1.47382 6.58900 0.016997 0.019892 0.030914
16.79201 4.72689 0.68559 -0.001684 -0.010606 0.001828
5.30750 4.12119 5.05258 0.002062 0.006208 0.012830
1.69511 1.81405 9.00870 -0.018721 0.000542 -0.034046
4.79591 1.79479 13.45400 -0.004362 0.015934 0.027289
1.62986 4.66776 10.60951 0.013769 0.008542 0.044166
4.60676 4.61574 11.99391 -0.020119 -0.001554 -0.013914
0.30130 7.88883 17.00283 0.051595 -0.013461 0.008212
4.32470 7.13214 6.14885 -0.003606 0.000120 0.008015
1.15855 10.23266 2.22911 0.003297 -0.006470 -0.014648
4.18518 9.48878 3.76089 0.007134 0.007272 -0.009756
1.47200 6.44506 7.93856 -0.004757 0.012772 -0.006914
4.92991 6.83567 14.42638 -0.025810 0.001306 0.016502
5.05356 9.97591 13.85955 -0.004429 0.007003 -0.001855
1.37737 13.25084 0.05385 -0.009119 0.000965 -0.010144
4.47013 13.77379 7.05134 0.020557 -0.016542 0.047542
1.67832 15.88375 2.19415 -0.040832 -0.007026 0.007655
4.11049 15.98137 4.65471 0.012693 0.004281 -0.052863
1.46713 14.59579 7.97930 0.012820 -0.018650 -0.008972
4.40848 13.02304 14.78686 0.010723 -0.001578 0.016273
1.60261 16.18450 10.72276 -0.007403 0.005345 0.034213
4.62333 15.86215 12.37838 0.007236 0.002571 -0.015379
6.86840 2.10297 15.70110 -0.007827 0.006413 -0.022601
9.93500 1.59624 6.53780 -0.000439 -0.002195 0.021691
7.02486 5.23486 2.94124 -0.014092 -0.030383 0.009017
9.70179 4.05791 4.27909 -0.002473 0.001348 -0.036889
7.23411 1.45445 8.43559 0.007050 0.012233 -0.031711
9.82791 2.04115 14.62176 -0.000194 -0.001692 0.010615
7.48467 4.33734 9.99337 0.006319 0.008368 0.019193
9.75447 4.37558 12.44040 0.004901 -0.004379 -0.018341
7.18778 7.00163 0.32798 0.036466 -0.011377 -0.012210
9.93880 7.34675 5.65606 0.004129 0.002673 0.027383
6.95587 9.88771 2.01355 -0.019558 0.007450 0.020812
9.69620 10.17086 3.89256 -0.001787 0.019992 -0.013916
7.61309 6.85533 7.90255 0.010985 0.001917 -0.010421
7.59961 11.17240 11.31845 0.026808 0.010449 0.010854
10.22021 11.36941 12.86899 -0.009357 0.014995 -0.019773
7.15432 12.18773 16.60900 -0.005435 0.007628 0.006365
10.19501 13.24387 6.58533 -0.001429 -0.011702 0.005183
7.08132 15.96809 3.32735 0.157589 -0.006899 -0.023745
9.94435 15.98219 4.70098 -0.046986 -0.005593 -0.014556
7.43606 13.64044 8.62108 0.014565 0.000356 -0.012553
10.18016 13.78774 14.77350 0.013107 -0.007135 0.028185
7.32428 16.13899 10.60211 -0.012331 -0.014181 0.041877
9.53892 16.50593 13.02144 0.021040 0.002203 -0.034791
12.27742 1.15265 16.71988 -0.004489 0.000592 0.005103
15.88773 1.31126 7.52809 0.023015 0.009986 0.002963
14.00195 3.25555 1.48719 0.016239 0.016143 0.010481
15.30980 2.98850 4.65286 -0.002171 0.016935 0.004295
12.84892 1.79900 8.96547 0.001917 -0.003826 -0.014928
15.38122 0.14998 15.57796 -0.002914 0.003963 0.017564
12.96032 3.86639 11.43573 0.014295 0.009051 -0.003525
15.82151 5.01757 12.27307 -0.009587 -0.000724 -0.020617
13.19907 8.02262 16.96626 0.050977 -0.034612 0.034173
16.91341 5.51871 5.57842 -0.007840 -0.020375 -0.000037
12.07708 10.55589 1.53557 0.011548 0.024652 0.047652
16.71515 10.30323 5.16390 0.003211 -0.028654 -0.014794
15.21883 8.16964 14.39083 0.002321 -0.000520 0.020591
12.29929 12.13999 11.09598 0.003320 -0.015428 0.019860
14.85763 11.26635 12.93983 0.011382 0.006644 -0.014897
12.56759 13.57202 16.83315 -0.000842 0.015390 -0.021443
15.95820 13.07234 6.79692 -0.006799 0.009814 0.024062
11.89325 16.26071 2.01643 0.005390 -0.001446 0.024500
14.28718 13.41486 4.30948 -0.018081 0.015745 -0.003359
13.11108 13.25526 8.49310 0.006893 -0.001472 -0.028176
15.58826 13.28052 15.27242 -0.005331 -0.000286 0.020591
13.56989 15.77153 10.68107 0.007199 0.007824 0.025840
16.10505 15.95120 12.74195 0.025043 0.005965 -0.027348
1.36229 0.56976 1.55448 0.031353 0.022731 0.022753
0.90386 3.41761 0.01484 0.032044 0.014958 0.001549
4.01650 5.43293 5.37750 -0.027491 -0.018565 -0.009481
3.21099 2.14684 7.87242 0.010359 0.022411 0.007430
5.79171 5.02266 10.58436 0.009932 0.009185 -0.013379
16.96382 9.11830 1.25405 -0.035644 0.013245 0.006467
2.77010 9.21130 2.49437 -0.006634 -0.005689 -0.007662
2.81728 7.56993 7.26851 -0.009299 0.014273 0.000980
17.05677 8.39299 9.18388 0.016889 -0.000212 0.016652
3.97187 11.55861 13.55829 -0.036967 0.004846 -0.024789
6.41604 10.12184 12.44464 0.005310 -0.032003 -0.018858
16.87158 8.50777 15.27831 0.015070 0.004469 -0.025391
1.44572 12.03057 1.55549 0.031123 0.025967 0.034826
4.79986 14.80663 14.00068 0.026790 0.023025 0.033905
3.13156 15.33111 11.37032 -0.009806 -0.015683 -0.008975
3.03572 12.98236 16.24915 0.003821 -0.000156 0.015063
10.43995 5.76135 4.71779 0.040922 -0.002340 -0.000545
11.46882 4.96015 11.73146 -0.008656 0.008123 0.005741
8.52401 2.92440 15.60139 -0.004023 0.007470 0.005876
10.10853 11.45970 5.56776 0.026353 -0.034287 0.018198
5.79482 7.27829 7.40061 -0.000951 -0.001555 0.018469
6.47756 6.75191 15.63752 0.030265 -0.003046 -0.011410
6.86697 12.26212 9.86634 -0.045854 -0.002291 0.000878
8.77940 12.88118 15.55340 0.008516 -0.011773 -0.024708
15.77342 1.43969 5.61685 0.008315 -0.043207 -0.030444
15.22153 2.54457 2.73835 0.032498 -0.018041 -0.015992
14.60425 2.32257 8.42681 -0.012694 0.009281 0.006027
11.60209 2.01761 7.42489 0.012108 0.004589 -0.017825
12.65025 0.12925 9.91384 -0.039638 -0.003185 0.002807
15.33136 6.33575 13.67752 -0.032668 -0.027684 0.026614
13.51294 0.36967 15.54814 0.001078 -0.014170 -0.010827
11.71284 6.99072 7.69595 0.006831 0.012635 0.000785
14.61679 9.39858 13.06026 -0.033296 -0.015488 -0.029977
11.73830 11.93572 0.26219 -0.041347 0.005656 -0.007223
15.52204 14.27011 5.45522 0.000083 0.022509 -0.012237
12.58466 14.64771 1.28314 0.032424 -0.011488 0.026730
16.32373 14.38471 13.83229 0.037380 -0.011334 0.003022
6.78017 4.16514 6.15303 0.011232 -0.003914 0.003315
3.46263 2.11677 14.69141 -0.000677 0.004549 0.004588
3.42354 6.39490 15.42384 -0.007844 0.001912 0.003537
4.70306 9.80130 15.72362 -0.022234 0.000359 0.041132
1.38413 15.81582 6.58216 0.017341 0.016656 -0.024482
7.06498 6.82641 3.85911 -0.000207 0.021383 0.025761
7.62053 10.48062 15.86998 0.021819 -0.030762 -0.015025
7.38464 15.85031 1.54704 -0.014332 -0.003974 -0.017020
15.49704 16.72324 8.07512 -0.015235 -0.024427 0.014967
13.01497 4.75110 1.85802 -0.028326 0.019627 0.003021
15.83472 16.00267 16.83139 0.004438 -0.018048 0.023066
13.28888 2.60509 12.77091 0.008731 -0.027277 0.027022
0.56090 6.59134 4.23883 0.008154 0.017333 -0.009083
15.12215 9.39153 4.87993 -0.005950 -0.001311 0.002391
11.00067 13.47251 10.78094 -0.022974 0.011586 -0.010053
15.16575 13.02022 2.70471 0.013372 -0.004446 -0.019017
12.79094 15.26719 12.30370 0.032187 0.005948 0.020720
4.40378 11.95426 6.75328 0.004999 -0.032997 -0.003043
8.10767 8.20994 9.06370 0.012885 0.027191 0.025072
13.19347 17.02661 3.11410 0.005272 0.001276 0.002151
13.69032 3.77736 5.12188 -0.012028 -0.000186 0.004700
11.35761 6.90318 15.35840 -0.010929 -0.010571 -0.005556
4.64889 2.62361 5.41362 -0.027117 -0.009921 -0.018797
5.75472 4.27307 3.44681 -0.022267 0.001914 -0.025979
0.36424 1.70072 8.04808 0.007317 0.002364 -0.020075
1.81801 0.52140 10.02906 0.009625 -0.008438 0.008127
4.75978 3.01522 12.35596 0.012513 -0.004609 -0.012759
1.52538 3.14514 9.99256 -0.004939 -0.008170 0.004828
4.96395 5.61668 13.25937 0.028868 0.002572 0.007927
2.97762 4.81103 11.55412 -0.005079 0.003908 0.007532
16.24684 1.39981 16.31708 0.013119 0.018548 0.011134
16.74044 6.26740 0.09824 -0.009020 0.008047 -0.004161
4.30872 8.27287 4.90511 -0.003185 -0.003726 0.006487
5.61162 9.69477 2.97635 0.003734 0.004022 -0.004530
0.96301 5.35598 6.79839 -0.005098 -0.019031 -0.011779
1.86829 5.69215 9.33579 0.020549 0.000004 -0.020973
4.76598 8.28747 13.59237 0.000690 0.004854 -0.005610
0.09316 7.35449 8.20283 -0.023524 -0.003895 0.000881
4.27389 14.65655 5.61923 -0.009634 0.008076 -0.022735
1.65337 14.75338 0.95399 0.010307 -0.001420 0.003980
4.07229 0.13654 5.64835 -0.027705 -0.021700 -0.008242
5.60221 16.05991 3.84745 -0.172090 0.011112 0.057535
3.00178 15.90900 3.38501 0.008325 -0.001154 0.020623
3.08632 14.09570 7.95915 0.002048 0.007405 0.019383
0.24789 13.47257 7.69761 0.012887 -0.013047 0.012898
1.12530 15.18689 9.47386 -0.039442 0.018117 0.005314
4.56279 0.32193 12.77085 -0.018193 -0.023091 -0.010261
5.90859 15.71976 11.31348 -0.004488 -0.006727 -0.011860
16.94231 13.16091 16.34635 0.004085 -0.000414 0.003682
9.62596 2.88638 5.50046 0.003165 -0.006321 0.003553
8.35833 4.29287 3.33732 0.004566 -0.010255 -0.010041
8.60658 1.34657 7.49293 0.005206 -0.006679 0.011760
5.91468 1.23502 7.42595 -0.017375 -0.015463 -0.006917
7.21743 0.30291 9.60977 0.000207 0.006797 0.014103
10.13710 2.86936 13.23496 0.007725 -0.005860 -0.018940
7.18875 2.90332 9.18082 -0.010899 -0.015887 -0.003743
9.13497 5.39207 13.46594 -0.029510 0.008338 0.026895
8.70856 4.11106 11.06246 0.010405 -0.017211 -0.001372
6.25728 1.79327 14.19722 0.040499 -0.005075 0.006491
6.84481 5.68367 1.34689 -0.031606 0.002241 -0.013743
9.80347 8.69264 4.67973 0.003433 0.005381 -0.000357
7.00504 8.42573 1.17104 -0.018607 0.005322 -0.007477
10.86952 10.34119 2.69596 0.012505 0.008126 0.005038
8.24907 10.10320 3.09565 0.004058 0.005664 0.008022
8.62485 6.97892 6.58423 -0.002703 -0.002770 -0.008109
7.84235 5.44181 8.76572 0.025527 -0.008872 -0.004668
10.08991 10.04727 13.83149 0.006781 0.007777 0.018009
10.82057 12.62451 13.73010 0.030312 -0.007950 -0.006597
11.28715 10.95257 11.66043 -0.007837 -0.008637 -0.005140
8.77360 11.87562 12.26162 -0.006134 0.007572 0.007263
8.81775 6.92948 0.05862 0.062000 -0.091252 -0.137910
6.84653 11.19926 1.08462 -0.003338 0.002183 -0.012777
10.23300 14.61313 5.57170 0.029641 -0.002133 0.002923
10.15285 0.20615 5.57531 0.035298 0.003637 -0.002215
10.64330 16.02825 3.18705 -0.002479 -0.007568 -0.013231
8.27478 15.92944 4.36771 -0.017273 -0.003908 0.009055
8.79634 13.37163 7.58749 0.005468 -0.009259 -0.004313
6.00080 14.02552 7.74524 -0.003076 0.011838 -0.007829
9.74803 15.09490 13.84226 -0.017883 0.012167 -0.007787
7.79864 14.92507 9.58558 0.038141 0.002738 -0.004663
9.30967 0.52767 14.15204 -0.009887 0.014618 0.017701
8.38027 16.37006 11.84506 0.009639 0.007325 -0.000848
5.78014 12.65334 15.63485 -0.017848 0.019602 -0.018284
11.59122 0.18865 0.75972 -0.028781 0.003954 -0.015026
13.17195 2.28701 0.48984 -0.009096 -0.013375 -0.015158
16.53879 4.08080 4.87148 0.031093 -0.000646 -0.004879
12.57811 3.04229 10.03818 -0.035742 -0.000520 0.009495
0.21110 5.11387 11.39206 -0.006337 0.012859 -0.008003
14.45724 4.73417 11.34294 0.006189 0.002148 -0.003412
11.12851 1.80574 15.73099 0.002193 0.008693 -0.001499
14.21864 7.45092 0.98056 -0.092114 0.083393 0.005913
12.40261 9.25730 0.54484 -0.016015 -0.010244 -0.016883
16.36445 11.67428 6.02674 0.014380 0.002353 -0.006119
0.42423 10.55394 3.71546 0.002312 0.020508 0.008323
15.53142 6.13556 6.23344 -0.004268 0.041801 0.062930
11.17894 7.79819 6.64856 0.024332 -0.004969 0.014705
15.21627 11.88464 14.44217 0.006115 -0.017271 0.015495
16.20854 11.55274 12.01264 0.026047 0.035831 -0.107722
13.60405 12.04734 12.14671 0.020866 0.015584 0.012751
14.06377 8.35856 15.60242 -0.023913 0.011406 -0.002585
12.15284 6.82985 16.55332 -0.025483 -0.009914 -0.005966
14.52052 12.93916 7.66234 0.006829 -0.008445 -0.006609
11.68937 13.33821 7.50061 -0.004976 0.000126 0.002987
12.91269 11.98704 9.54835 0.011962 -0.015907 0.001772
13.46568 14.60648 9.42797 0.004991 0.001612 -0.004918
15.81352 17.08585 13.95877 0.008796 0.004515 -0.002871
0.49122 16.24244 11.96217 0.009666 0.010009 0.032304
15.09408 16.00807 11.40134 -0.000829 0.001842 -0.018342
14.14670 13.51678 16.15485 -0.000329 0.000395 0.009496
11.51433 14.18927 15.70886 -0.001605 0.017054 0.004761
16.84470 4.80620 2.16406 0.002253 0.004552 0.012448
1.63541 0.97109 16.06671 0.015820 0.003194 0.017817
3.91552 10.74390 4.49100 -0.009805 0.006706 0.019946
0.21553 8.00775 10.19288 0.001474 0.006503 -0.031755
1.75653 7.63739 17.04691 0.005963 0.000308 0.004893
16.02655 8.77291 9.16809 -0.028864 0.009277 0.007477
6.96105 0.80797 16.45158 -0.002892 -0.017824 0.008174
5.90405 2.96765 16.45501 -0.027644 0.000055 0.006456
10.67420 3.42419 3.33844 0.026529 -0.000395 0.012828
8.32627 10.11130 10.58481 0.009994 -0.002540 -0.009247
7.01986 13.36370 0.41695 0.002514 0.002775 0.018872
10.75039 16.87077 12.27322 0.020107 0.002270 0.009148
15.30626 4.12960 0.46673 -0.027474 -0.009166 0.001185
16.04661 3.80424 13.11109 0.003156 -0.002265 0.021192
0.60733 9.54482 6.01929 0.031119 0.003875 0.004172
13.29020 10.76377 2.36649 0.028239 0.000986 -0.005564
12.10294 7.65990 8.47762 0.008684 -0.018143 -0.002910
12.54429 6.37076 7.31849 0.012775 0.001563 0.009559
13.10353 14.30032 4.11926 -0.029421 0.001189 -0.000504
0.54965 15.53678 3.09942 -0.021201 0.000367 -0.008651
13.74515 12.16439 4.91235 -0.018347 -0.013382 0.005604
0.91131 1.01873 2.46207 -0.004075 -0.011472 -0.013401
1.86990 3.64519 0.50466 0.018818 -0.001092 -0.007392
3.25047 4.96660 6.01869 -0.018495 0.012813 -0.002497
2.79619 3.00658 7.30673 -0.018418 -0.006070 0.012268
5.97863 6.10634 10.70432 0.005296 0.004004 -0.001754
16.15911 9.78594 0.89875 -0.024400 -0.007240 0.000995
2.41119 8.17294 2.62007 -0.015866 -0.001445 -0.002902
2.23451 8.30044 6.67480 -0.018921 -0.004869 0.006303
2.89823 11.35448 13.72286 -0.013544 0.004100 -0.007309
5.78706 9.61097 11.67907 -0.014286 -0.004095 0.011123
0.61090 8.18204 14.59255 0.027065 0.003370 0.015024
0.85535 12.59220 2.30313 -0.002286 -0.013628 -0.017263
5.87605 14.88056 14.25708 -0.019069 -0.001396 -0.006280
2.70578 14.46107 11.90509 -0.024447 -0.002623 -0.007464
3.09693 11.88383 16.40325 0.000592 0.003068 -0.009149
10.70918 6.10297 3.69690 0.001365 -0.008627 0.005964
11.26474 5.49405 10.78580 -0.007596 0.002940 -0.003912
8.42354 3.90883 15.09616 -0.005106 0.009331 0.000489
11.15876 11.11957 5.67880 -0.010861 0.017851 -0.003179
5.84643 8.38303 7.51280 -0.002524 -0.003417 -0.000661
6.79642 5.69742 15.49306 0.004793 0.006708 0.006447
6.40463 11.45935 9.25559 -0.005982 0.017560 -0.001735
9.35984 11.94576 15.66449 0.011447 0.015504 -0.007195
16.74306 1.09167 5.21405 0.005129 0.001471 0.010951
15.14636 1.45046 2.66941 0.004049 0.007789 0.003066
14.51299 3.34849 8.03366 -0.003232 0.009471 -0.001297
12.29214 1.81843 6.57962 0.023547 0.001047 0.019938
11.90958 16.72639 9.30204 -0.011997 0.012907 0.006325
15.84504 5.83297 14.52478 0.002101 0.016994 -0.015685
13.30228 0.90515 14.60692 -0.013772 0.003488 -0.002421
13.52522 9.21202 13.06229 -0.002327 0.008629 0.000825
11.53456 11.36041 16.48905 0.000825 0.010359 0.009860
15.08377 15.18492 5.87515 -0.001892 -0.011076 -0.005474
12.34912 13.89100 2.05294 -0.006335 0.011427 -0.001106
16.62042 13.56309 13.15154 -0.000659 0.017859 0.005807
2.36925 1.04284 1.51391 -0.003753 -0.019352 0.003506
1.05468 3.64894 16.09243 -0.001639 -0.009492 0.017026
3.51220 5.62542 4.41525 -0.016411 0.000236 0.005056
3.91907 2.61669 8.58539 0.026138 -0.004033 -0.018876
5.20605 4.94380 9.64767 -0.022672 0.001765 0.011724
16.48880 8.53490 2.06395 -0.008381 0.004785 -0.007907
3.26223 9.21362 1.50163 0.020619 -0.004246 0.011311
3.19969 8.15562 8.12423 0.014567 0.002706 -0.004546
4.06711 11.91674 12.51905 -0.001289 -0.007478 0.015627
7.14169 9.32398 12.70478 0.015498 0.017325 -0.017888
16.96315 9.60850 15.35459 0.004009 -0.002922 0.003262
2.49148 12.22495 1.87568 -0.008886 -0.007219 -0.010368
4.31749 15.47873 14.74135 -0.013431 -0.009725 -0.005211
3.57459 14.89634 10.45594 0.025825 -0.002209 0.006733
3.68188 13.36740 17.06720 0.018551 -0.013307 -0.021669
11.41678 5.51462 5.17819 0.005985 0.014555 -0.004247
11.73895 5.74738 12.45796 0.017297 0.005412 -0.000668
8.86099 3.10314 16.63552 0.027959 0.005496 0.005247
9.57305 10.85561 6.32689 0.002226 0.020771 -0.016800
5.26714 6.97404 8.32918 -0.026133 0.005102 -0.007008
7.26383 7.30610 15.08685 0.017148 -0.009410 0.023451
6.00119 12.81949 10.28035 -0.004564 -0.008765 -0.008966
8.24852 12.70039 14.59140 -0.020239 -0.010446 0.012165
15.04826 0.65190 5.33610 -0.005081 0.008547 -0.005145
16.23766 2.77815 2.37423 0.010828 -0.007624 0.013178
15.05361 2.46771 9.42990 0.020470 -0.000228 -0.010467
11.53952 3.12558 7.43503 0.004609 -0.006845 0.000268
12.05116 0.48401 10.77723 -0.005086 -0.005114 -0.012377
14.28316 5.97506 13.77158 0.013747 0.014600 -0.006669
13.15187 16.48979 15.35733 -0.026384 -0.014230 -0.012049
14.96576 9.01840 12.08235 0.001014 0.011057 0.012089
10.75739 12.37921 0.53274 -0.003890 -0.014291 -0.002169
16.39967 14.55692 4.85788 0.021322 0.005129 -0.001549
13.65872 14.84616 1.46201 -0.016252 -0.005987 -0.011987
0.21956 14.69873 14.29092 -0.010929 -0.005791 -0.012830
6.45984 4.19520 7.20026 0.001643 0.000237 -0.004825
7.34800 3.23865 6.01598 0.021410 0.005489 0.012093
7.46174 5.00341 5.98506 0.021607 -0.002239 0.009159
3.56443 3.12981 15.10722 -0.006689 -0.007482 -0.000380
2.47373 2.02641 14.22214 -0.037642 0.002141 0.006920
3.51911 1.39902 15.52018 -0.001472 0.010288 -0.010900
3.33055 7.04438 16.30118 -0.002976 -0.009626 -0.015778
2.49971 6.44596 14.83065 -0.038044 -0.002737 0.004557
3.54903 5.36236 15.78696 -0.003870 0.007143 -0.003298
5.14072 8.90939 16.18644 0.000958 0.016563 -0.010568
4.89896 10.66032 16.36764 0.000173 -0.022360 -0.020785
3.60785 9.63623 15.68541 0.001138 0.003356 -0.006443
0.38643 16.21507 6.39459 -0.018379 0.006839 -0.008905
2.06447 16.65791 6.74955 0.000879 -0.009468 -0.001574
1.69557 15.29250 5.66439 -0.003055 0.008303 0.024511
6.20107 7.42245 3.55173 -0.009944 0.002559 0.005124
7.05051 6.73567 4.94799 0.000526 0.002578 -0.030381
7.95369 7.40750 3.57920 0.006114 -0.006079 0.002010
6.93641 9.68245 16.14733 0.006371 0.007862 0.002182
7.73967 10.50548 14.77883 -0.000992 -0.000351 0.031672
8.60069 10.19162 16.28068 0.016759 0.000823 -0.006879
7.20434 14.79181 1.20785 -0.001348 0.006684 -0.006475
6.69602 16.49992 0.98836 -0.008064 -0.005566 -0.000231
8.42423 16.11604 1.32073 0.032389 0.002603 -0.012401
16.10916 15.91356 7.68069 -0.000107 0.010697 0.002187
15.60621 16.69223 9.17021 0.000941 0.008317 -0.031524
14.44768 16.49554 7.84004 -0.019603 -0.005799 0.000870
12.18173 4.40821 2.49468 -0.011785 0.009296 -0.007784
13.57284 5.53522 2.38360 0.006631 -0.008786 -0.007058
12.58770 5.17781 0.93725 -0.008103 -0.000346 0.012380
16.89473 15.72898 16.79476 0.022011 -0.005954 0.004336
15.22769 15.09804 16.85680 0.000483 0.016177 -0.005263
15.67221 16.50961 0.64908 0.000596 -0.009472 -0.026259
14.21236 2.04042 12.57625 0.010966 0.002702 0.005756
13.38745 3.09385 13.75321 0.001065 -0.012362 -0.023761
12.43789 1.91366 12.82545 -0.002357 0.006318 -0.000818
0.93826 7.53951 4.64671 0.006306 -0.008443 -0.008544
1.39181 6.08045 3.73214 0.014140 0.005332 0.002256
16.86014 6.82557 3.48552 -0.007950 -0.004167 0.011067
14.50419 9.90656 4.13019 -0.021391 -0.003394 0.000760
15.29139 8.36270 4.53430 -0.001579 0.010864 0.003319
14.54445 9.33578 5.81454 -0.022898 -0.002872 -0.003201
11.30335 14.37671 10.25287 -0.003556 -0.005054 0.005297
10.34127 12.91408 10.09490 -0.020598 0.009218 0.003353
10.39158 13.75755 11.64041 -0.017841 0.001860 -0.003436
15.62398 13.91880 2.26509 0.003724 -0.011919 0.008771
15.97135 12.30944 2.93447 0.008392 0.006728 -0.005568
14.52423 12.55069 1.95029 -0.004974 0.006677 0.011050
13.35288 14.41557 12.71471 -0.007730 0.020539 -0.019746
12.96698 16.12831 12.96900 -0.008408 -0.023529 -0.022560
11.73679 15.02892 12.34960 -0.047681 -0.007742 0.011068
3.45224 11.64916 6.30178 -0.010422 0.000459 -0.001816
5.22237 11.59657 6.11617 0.011436 -0.001590 0.000367
4.48354 11.45652 7.73375 0.000498 0.018082 -0.028646
9.13700 8.06416 9.42207 0.014711 0.004324 0.002575
8.05613 9.19759 8.58223 -0.000965 -0.029178 0.009350
7.45785 8.22699 9.95007 -0.004200 0.000046 -0.009089
13.29093 16.44558 4.04118 0.009669 0.005078 -0.014948
14.17045 17.02653 2.61537 0.034458 0.002899 0.002273
12.91858 0.90721 3.38266 0.000460 -0.017723 -0.008663
13.61710 3.95119 6.20142 -0.008762 0.000737 -0.004513
13.61806 4.75854 4.63246 -0.012529 -0.001851 0.003319
12.83325 3.16775 4.80195 -0.035857 0.002895 0.003997
15.74324 6.68613 7.02350 -0.021882 -0.035014 -0.052273
10.95479 6.33055 8.15314 -0.011203 0.015436 -0.012982
0.67515 9.22847 8.95323 0.001956 -0.021302 -0.002290
16.04286 11.86450 11.10536 0.019999 -0.038406 0.113804
10.07353 9.17276 13.40965 0.001210 -0.013581 -0.004933
9.09127 6.43625 16.41171 -0.036380 0.080473 0.135147
14.96093 6.92052 0.63820 0.083475 -0.067558 -0.028472
10.61759 7.71399 15.43713 -0.013929 -0.011022 -0.007623
11.98993 7.08744 14.47291 0.006256 -0.006814 0.020486
10.83700 5.94836 15.20322 -0.017877 0.009879 -0.012632
-----------------------------------------------------------------------------------
total drift: 0.035792 -0.036624 0.059522
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.9453378523 eV
energy without entropy= -2279.9690122430 energy(sigma->0) = -2279.95322932
d Force = 0.6317375E-03[-0.873E-04, 0.135E-02] d Energy = 0.6714249E-03-0.397E-04
d Force =-0.6812450E+01[-0.681E+01,-0.681E+01] d Ewald =-0.6812449E+01-0.505E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 6 -------------------------------------------
--------------------------------------- Iteration 6( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.3328721E-02 (-0.1651109E+00)
number of electron 1204.0000445 magnetization
augmentation part 54.0533457 magnetization
free energy = -0.227994867460E+04 energy without entropy= -0.227997232835E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2958857E-02 (-0.3943854E-02)
number of electron 1204.0000445 magnetization
augmentation part 54.0568169 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9097
0.9097
free energy = -0.227995163345E+04 energy without entropy= -0.227997531316E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.5030814E-03 (-0.1220999E-03)
number of electron 1204.0000445 magnetization
augmentation part 54.0559418 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3240
1.0847 1.5632
free energy = -0.227995113037E+04 energy without entropy= -0.227997479599E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.1507926E-03 (-0.8638381E-04)
number of electron 1204.0000445 magnetization
augmentation part 54.0543590 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2386
1.8035 0.9562 0.9562
free energy = -0.227995097958E+04 energy without entropy= -0.227997463163E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.2204935E-05 (-0.1575637E-04)
number of electron 1204.0000445 magnetization
augmentation part 54.0547569 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3129
2.2601 1.0905 1.0905 0.8106
free energy = -0.227995097738E+04 energy without entropy= -0.227997462852E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.1517037E-05 (-0.7350717E-05)
number of electron 1204.0000445 magnetization
augmentation part 54.0547569 magnetization
free energy = -0.227995097586E+04 energy without entropy= -0.227997462484E+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 -89.4649 2 -89.9316 3 -90.2810 4 -88.6398 5 -89.5944
6 -88.8649 7 -89.9683 8 -89.2184 9 -89.2251 10 -88.7960
11 -89.0195 12 -88.8222 13 -89.3755 14 -88.6877 15 -88.5541
16 -89.8215 17 -89.8696 18 -90.1052 19 -90.9676 20 -89.5600
21 -88.6092 22 -89.4375 23 -88.9627 24 -88.1607 25 -90.0808
26 -89.0255 27 -89.2638 28 -90.0241 29 -89.0661 30 -89.1278
31 -87.6332 32 -89.1174 33 -89.2963 34 -89.1326 35 -89.9662
36 -88.8057 37 -88.5156 38 -89.2626 39 -87.9276 40 -90.6178
41 -91.3309 42 -90.9275 43 -90.0731 44 -88.9668 45 -89.8249
46 -89.1634 47 -90.0709 48 -88.5088 49 -90.4517 50 -89.1099
51 -88.8443 52 -89.2715 53 -88.5113 54 -89.3161 55 -89.4242
56 -89.2499 57 -89.2016 58 -88.9410 59 -89.0050 60 -89.3637
61 -89.4389 62 -89.4337 63 -89.6712 64 -89.7499 65 -88.0506
66 -90.3755 67 -90.1569 68 -89.2642 69 -89.7823 70 -54.0143
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81 -53.3348 82 -53.2022 83 -52.8712 84 -52.7901 85 -53.0468
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106 -53.3186 107 -52.5445 108 -52.8505 109 -52.6897 110 -52.5047
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116 -53.7017 117 -53.1474 118 -52.6222 119 -53.3289 120 -52.8421
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126 -53.5775 127 -53.3560 128 -54.0343 129 -75.2794 130 -75.0155
131 -75.2699 132 -75.4049 133 -75.0425 134 -75.3563 135 -74.8923
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146 -75.6295 147 -75.9512 148 -77.2322 149 -76.0638 150 -75.5193
151 -75.5030 152 -75.3068 153 -75.0993 154 -75.1750 155 -75.5273
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161 -74.3619 162 -75.1439 163 -71.4997 164 -74.4064 165 -74.9605
166 -74.9689 167 -75.3023 168 -74.8278 169 -75.3679 170 -74.9869
171 -75.2197 172 -74.8746 173 -75.2380 174 -74.9043 175 -75.1265
176 -75.1005 177 -74.6351 178 -73.5178 179 -76.0493 180 -75.9909
181 -76.0862 182 -77.2319 183 -75.6302 184 -75.5159 185 -75.1701
186 -75.3782 187 -75.0637 188 -75.3524 189 -74.1407 190 -75.8151
191 -76.4698 192 -75.6879 193 -74.8637 194 -75.4758 195 -74.9941
196 -75.3723 197 -75.4438 198 -75.3902 199 -75.4767 200 -75.3376
201 -75.2458 202 -75.0889 203 -75.4580 204 -75.3792 205 -75.4030
206 -75.3259 207 -75.1377 208 -75.6032 209 -75.5782 210 -75.3622
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376 -38.9377 377 -39.6925 378 -36.3037 379 -36.4628 380 -36.1656
E-fermi : 0.8225 XC(G=0): -7.2189 alpha+bet : -6.6907
Fermi energy: 0.8225083478
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 -5240.89442 -8379.39584 -4992.66344 644.32988 -1720.65131 938.58128
Hartree 13006.12909 10414.48569 12461.46484 412.63752 -1724.91745 449.65422
E(xc) -4968.43431 -4969.89994 -4967.00382 1.45591 0.59889 1.36099
Local -22727.62510-17038.48641-22346.79261 -1023.06889 3498.13038 -1312.97519
n-local -578.43118 -579.26640 -539.07276 -12.39476 -3.75989 6.85912
augment 255.07876 256.38913 245.55465 0.64525 -2.26536 -5.08335
Kinetic 19057.38439 19121.09718 18899.06731 -20.21052 -37.09398 -104.82934
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -182.0886690 -160.3725090 -224.7417424 3.3943894 10.0412751 -26.4322724
in kB -58.1270189 -51.1947059 -71.7428908 1.0835695 3.2054130 -8.4378078
external PRESSURE = -60.3548718 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
17.064250000 0.000000000 0.000000000 0.058602048 0.000000000 0.000000000
0.000000000 17.150000000 0.000000000 0.000000000 0.058309038 0.000000000
0.000000000 0.000000000 17.150000000 0.000000000 0.000000000 0.058309038
length of vectors
17.064250000 17.150000000 17.150000000 0.058602048 0.058309038 0.058309038
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.161E+02 0.171E+02 0.272E+02 0.938E-12 0.313E-12 -.730E-12 0.162E+02 -.171E+02 -.271E+02 -.248E-01 0.331E-01 -.525E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68084 1.48224 17.07093 0.004330 -0.001389 -0.023002
4.48625 1.47422 6.58946 0.001098 -0.008620 -0.001538
16.79209 4.72687 0.68602 0.000664 -0.019101 -0.003830
5.30717 4.12092 5.05292 -0.003928 0.003197 0.003936
1.69524 1.81403 9.00819 -0.008917 -0.004010 -0.018278
4.79654 1.79503 13.45462 -0.020709 0.000186 0.005251
1.63000 4.66772 10.60993 0.005111 0.010604 0.018741
4.60701 4.61581 11.99413 -0.014794 0.002566 -0.013422
0.30284 7.88869 17.00328 0.030508 -0.001321 -0.002358
4.32511 7.13204 6.14870 -0.021971 -0.003762 0.014215
1.15845 10.23284 2.22821 0.001381 -0.000861 -0.000143
4.18498 9.48893 3.76146 -0.003796 0.009159 -0.008257
1.47161 6.44544 7.93848 -0.004850 0.001380 -0.014335
4.92940 6.83571 14.42647 -0.016119 0.010197 0.017198
5.05392 9.97604 13.85971 -0.024803 0.010734 0.000666
1.37705 13.25085 0.05434 0.000672 0.002639 -0.016615
4.47095 13.77327 7.05179 0.000218 -0.008108 0.020967
1.67695 15.88346 2.19426 -0.020419 0.001591 0.015325
4.10946 15.98146 4.65436 0.004796 -0.000043 -0.032667
1.46721 14.59597 7.97957 0.011039 -0.006153 -0.012909
4.40817 13.02345 14.78678 -0.006296 -0.001809 0.007979
1.60231 16.18465 10.72329 -0.004031 0.004325 0.021145
4.62293 15.86193 12.37874 0.009187 -0.002075 -0.020614
6.86813 2.10300 15.70154 -0.004367 0.006296 -0.022772
9.93539 1.59619 6.53786 0.005066 0.003978 0.023010
7.02368 5.23380 2.94135 -0.002576 0.010580 -0.002969
9.70216 4.05765 4.27865 0.008207 0.003236 -0.032397
7.23422 1.45468 8.43528 -0.003991 -0.002155 -0.014070
9.82806 2.04131 14.62156 -0.002045 0.004858 0.008747
7.48552 4.33758 9.99361 -0.012887 -0.001002 0.008046
9.75418 4.37575 12.44080 -0.002385 0.012583 -0.002359
7.18909 7.00138 0.32728 0.049094 -0.014503 -0.008926
9.93918 7.34696 5.65665 0.013452 0.009682 0.009868
6.95550 9.88794 2.01308 -0.013306 0.013178 0.026405
9.69618 10.17207 3.89330 0.013303 -0.001991 -0.020868
7.61329 6.85520 7.90292 0.021057 0.012205 0.000734
7.59979 11.17247 11.31790 0.024021 0.007674 0.015321
10.21999 11.36973 12.86871 0.004909 0.000835 0.000947
7.15448 12.18800 16.60964 -0.012079 -0.011732 -0.012810
10.19477 13.24326 6.58457 0.012199 -0.014285 0.023016
7.08411 15.96801 3.32700 -0.131117 0.008791 -0.008379
9.94445 15.98206 4.70146 -0.036254 -0.005720 -0.009661
7.43686 13.64019 8.62146 0.006239 0.012050 -0.016519
10.18035 13.78773 14.77399 0.016428 0.000602 0.003791
7.32407 16.13846 10.60277 0.005917 0.000207 0.012481
9.53994 16.50636 13.02077 0.011829 0.011161 -0.008091
12.27718 1.15243 16.72012 -0.003153 -0.000254 0.000384
15.88785 1.31145 7.52767 0.011095 -0.012300 0.000531
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15.60655 16.69271 9.16974 -0.005709 0.002655 -0.029629
14.44612 16.49536 7.84004 -0.019836 -0.012676 0.000017
12.18050 4.40845 2.49450 -0.012984 0.012234 -0.000816
13.57378 5.53520 2.38352 -0.007674 -0.012269 -0.008865
12.58678 5.17813 0.93706 -0.004463 -0.000207 0.018093
16.89626 15.72879 16.79491 0.019272 -0.012608 0.008105
15.22678 15.09822 16.85656 0.011122 0.011771 -0.004327
15.67189 16.50964 0.64874 0.006826 -0.013729 -0.026406
14.21384 2.04039 12.57643 0.005112 -0.006792 0.007933
13.38765 3.09383 13.75313 0.000610 -0.019204 -0.026983
12.43682 1.91370 12.82542 0.006815 -0.000837 0.000375
0.93898 7.53976 4.64680 0.001732 -0.010560 -0.016331
1.39333 6.08045 3.73206 -0.002108 0.010175 0.003478
16.85887 6.82544 3.48577 0.005796 -0.001765 0.008364
14.50262 9.90670 4.12985 -0.006797 -0.012205 0.012618
15.29165 8.36242 4.53419 -0.010908 0.026450 0.008839
14.54283 9.33564 5.81491 -0.010808 -0.003091 -0.017196
11.30361 14.37708 10.25277 -0.011702 -0.012061 0.009147
10.33991 12.91432 10.09493 -0.021771 0.010138 -0.001783
10.39016 13.75779 11.64077 -0.009409 0.001247 -0.014356
15.62473 13.91899 2.26523 -0.003329 -0.019568 0.008411
15.97250 12.30950 2.93434 0.001067 0.003922 -0.006638
14.52319 12.55079 1.95048 0.006917 0.006250 0.007728
13.35348 14.41589 12.71405 -0.011547 0.010360 -0.012529
12.96697 16.12811 12.96857 -0.010763 -0.019314 -0.014800
11.73447 15.02873 12.35011 -0.000303 -0.002574 0.010703
3.45103 11.64923 6.30164 -0.002594 -0.004735 -0.005936
5.22376 11.59648 6.11601 0.002284 -0.008030 -0.004202
4.48374 11.45692 7.73344 -0.001222 0.009943 -0.031018
9.13842 8.06429 9.42217 0.015988 0.007354 0.012503
8.05591 9.19718 8.58214 0.003546 -0.027106 0.013166
7.45682 8.22703 9.95008 0.007063 0.000392 -0.004904
13.29143 16.44536 4.04117 0.011348 0.012608 -0.026317
14.17268 17.02665 2.61536 0.016850 0.003302 0.007781
12.91810 0.90714 3.38247 0.011238 -0.027746 -0.012140
13.61671 3.95139 6.20203 -0.011336 -0.002849 -0.022393
13.61745 4.75909 4.63236 -0.015219 -0.020470 0.012209
12.83093 3.16763 4.80206 -0.020808 0.011528 0.008150
15.74275 6.68575 7.02284 -0.008178 0.016512 0.022417
10.95336 6.33106 8.15277 0.008970 0.020422 -0.018105
0.67638 9.22797 8.95294 -0.013726 -0.022082 -0.002051
16.04313 11.86381 11.10751 -0.008102 0.025441 -0.071181
10.07360 9.17231 13.40951 0.001957 0.014609 0.008739
9.09114 6.43742 16.41379 0.045257 -0.060252 -0.093018
14.96292 6.91864 0.63798 -0.051556 0.033000 0.033410
10.61608 7.71386 15.43674 0.002166 -0.018204 -0.009741
11.99103 7.08716 14.47338 -0.007491 -0.006721 0.025029
10.83542 5.94805 15.20244 -0.007743 0.020931 -0.012464
-----------------------------------------------------------------------------------
total drift: 0.033369 -0.033628 0.076947
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.9509758581 eV
energy without entropy= -2279.9746248369 energy(sigma->0) = -2279.95885885
d Force = 0.5663713E-02[-0.105E-02, 0.124E-01] d Energy = 0.5638006E-02 0.257E-04
d Force = 0.2232510E+02[ 0.223E+02, 0.223E+02] d Ewald = 0.2232510E+02-0.398E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.005638 1 .order -0.005664 -0.012377 0.001050
(g-gl).g = 0.202E-01 g.g = 0.205E-01 gl.gl = 0.244E-01
g(Force) = 0.205E-01 g(Stress)= 0.000E+00 ortho = 0.446E-03
gamma = 0.82833
trial = 0.59267
opt step = 0.54633 (harmonic = 0.54633) maximal distance =0.00257529
next E = -2279.951043 (d E = -0.00570)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 7 -------------------------------------------
--------------------------------------- Iteration 7( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.8464252E-05 (-0.9839930E-03)
number of electron 1204.0000445 magnetization
augmentation part 54.0559564 magnetization
free energy = -0.227995098584E+04 energy without entropy= -0.227997463595E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1833656E-04 (-0.2408245E-04)
number of electron 1204.0000445 magnetization
augmentation part 54.0556783 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7935
0.7935
free energy = -0.227995100418E+04 energy without entropy= -0.227997465127E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) : 0.2647852E-05 (-0.7611525E-06)
number of electron 1204.0000445 magnetization
augmentation part 54.0556783 magnetization
free energy = -0.227995100153E+04 energy without entropy= -0.227997464861E+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 -89.4648 2 -89.9314 3 -90.2806 4 -88.6393 5 -89.5942
6 -88.8647 7 -89.9681 8 -89.2184 9 -89.2249 10 -88.7962
11 -89.0195 12 -88.8222 13 -89.3756 14 -88.6877 15 -88.5540
16 -89.8215 17 -89.8691 18 -90.1049 19 -90.9684 20 -89.5594
21 -88.6096 22 -89.4374 23 -88.9627 24 -88.1604 25 -90.0812
26 -89.0251 27 -89.2638 28 -90.0238 29 -89.0661 30 -89.1280
31 -87.6329 32 -89.1172 33 -89.2966 34 -89.1323 35 -89.9666
36 -88.8057 37 -88.5156 38 -89.2622 39 -87.9276 40 -90.6183
41 -91.3301 42 -90.9274 43 -90.0731 44 -88.9667 45 -89.8248
46 -89.1632 47 -90.0711 48 -88.5086 49 -90.4517 50 -89.1098
51 -88.8445 52 -89.2712 53 -88.5110 54 -89.3161 55 -89.4242
56 -89.2494 57 -89.2014 58 -88.9408 59 -89.0049 60 -89.3633
61 -89.4383 62 -89.4339 63 -89.6709 64 -89.7501 65 -88.0502
66 -90.3754 67 -90.1569 68 -89.2641 69 -89.7822 70 -54.0144
71 -54.2274 72 -52.8090 73 -53.3788 74 -52.8194 75 -53.2891
76 -53.0429 77 -53.0306 78 -54.7288 79 -52.6909 80 -52.9338
81 -53.3347 82 -53.2022 83 -52.8713 84 -52.7899 85 -53.0471
86 -53.1708 87 -52.2059 88 -52.4368 89 -53.6413 90 -53.0500
91 -52.7694 92 -53.3558 93 -51.8580 94 -53.3478 95 -54.1676
96 -52.8219 97 -53.3801 98 -53.0759 99 -53.3395 100 -53.2225
101 -54.3630 102 -53.1160 103 -53.0630 104 -53.1154 105 -53.3405
106 -53.3186 107 -52.5439 108 -52.8500 109 -52.6893 110 -52.5047
111 -53.1100 112 -52.3962 113 -51.5518 114 -54.5069 115 -52.8051
116 -53.7015 117 -53.1472 118 -52.6220 119 -53.3288 120 -52.8416
121 -52.7658 122 -53.1342 123 -52.6247 124 -53.0932 125 -52.6081
126 -53.5774 127 -53.3555 128 -54.0339 129 -75.2788 130 -75.0142
131 -75.2691 132 -75.4053 133 -75.0429 134 -75.3567 135 -74.8922
136 -75.2005 137 -75.6720 138 -76.4965 139 -75.1596 140 -74.9032
141 -75.5411 142 -75.5364 143 -74.5942 144 -75.6511 145 -75.9513
146 -75.6288 147 -75.9515 148 -77.2372 149 -76.0635 150 -75.5193
151 -75.5026 152 -75.3067 153 -75.1003 154 -75.1745 155 -75.5275
156 -75.5240 157 -75.2543 158 -75.6065 159 -75.5455 160 -75.4140
161 -74.3617 162 -75.1444 163 -71.4996 164 -74.4060 165 -74.9596
166 -74.9698 167 -75.3036 168 -74.8286 169 -75.3683 170 -74.9877
171 -75.2200 172 -74.8743 173 -75.2382 174 -74.9042 175 -75.1259
176 -75.0999 177 -74.6343 178 -73.5173 179 -76.0490 180 -75.9907
181 -76.0862 182 -77.2291 183 -75.6301 184 -75.5157 185 -75.1710
186 -75.3776 187 -75.0642 188 -75.3520 189 -74.1411 190 -75.8149
191 -76.4710 192 -75.6878 193 -74.8634 194 -75.4760 195 -74.9941
196 -75.3724 197 -75.4417 198 -75.3921 199 -75.4779 200 -75.3381
201 -75.2442 202 -75.0887 203 -75.4576 204 -75.3773 205 -75.4041
206 -75.3272 207 -75.1384 208 -75.6029 209 -75.5788 210 -75.3622
211 -75.4071 212 -75.4951 213 -75.3321 214 -75.2985 215 -75.5071
216 -75.1405 217 -36.7624 218 -35.7887 219 -35.1267 220 -36.9512
221 -35.7323 222 -37.0531 223 -35.1426 224 -35.0316 225 -35.4251
226 -34.8953 227 -33.9438 228 -35.2579 229 -37.6278 230 -35.2010
231 -35.4054 232 -35.3869 233 -36.6233 234 -36.6132 235 -35.5881
236 -35.9732 237 -35.4002 238 -37.6327 239 -37.9683 240 -36.9030
241 -37.1490 242 -36.6952 243 -37.0632 244 -36.9947 245 -37.0017
246 -36.5535 247 -36.7815 248 -37.2030 249 -37.0599 250 -36.5485
251 -36.8594 252 -36.8865 253 -37.0604 254 -36.1644 255 -36.1076
256 -36.8617 257 -36.9827 258 -36.4307 259 -37.1213 260 -36.0685
261 -37.3182 262 -38.0459 263 -36.8320 264 -37.2268 265 -36.9623
266 -37.0907 267 -37.1292 268 -36.9979 269 -36.8212 270 -37.1891
271 -37.2774 272 -36.9331 273 -37.7148 274 -37.9135 275 -36.9463
276 -37.1646 277 -36.8075 278 -37.2039 279 -36.9280 280 -37.0244
281 -36.4674 282 -36.5897 283 -37.2157 284 -37.0602 285 -36.7163
286 -36.7767 287 -36.8014 288 -37.0907 289 -36.1415 290 -36.5862
291 -36.8695 292 -36.9837 293 -36.3383 294 -37.0517 295 -36.0946
296 -37.3762 297 -38.2089 298 -36.8746 299 -37.0923 300 -36.8970
301 -37.1069 302 -37.2459 303 -36.9917 304 -36.9916 305 -37.1532
306 -37.3958 307 -37.1525 308 -36.5478 309 -36.5257 310 -36.6379
311 -36.7462 312 -36.6958 313 -36.7690 314 -36.5659 315 -36.5867
316 -36.6261 317 -36.2953 318 -36.1598 319 -36.4813 320 -37.0396
321 -36.9432 322 -37.1219 323 -36.3192 324 -36.4197 325 -36.3907
326 -35.5154 327 -35.4944 328 -35.4894 329 -37.6601 330 -38.0480
331 -38.0173 332 -36.8310 333 -36.6804 334 -36.8086 335 -37.5350
336 -37.4045 337 -37.1445 338 -37.1070 339 -37.0979 340 -37.2625
341 -36.4650 342 -36.5451 343 -36.4258 344 -37.1331 345 -37.1879
346 -37.2203 347 -36.6244 348 -36.6424 349 -36.5999 350 -36.6712
351 -36.5824 352 -36.5199 353 -36.9776 354 -36.9242 355 -36.8954
356 -36.5049 357 -36.6014 358 -36.4656 359 -36.8227 360 -36.8414
361 -36.9735 362 -36.4138 363 -36.4988 364 -36.4843 365 -37.3700
366 -37.5799 367 -37.4991 368 -37.1040 369 -37.1713 370 -37.2948
371 -39.1744 372 -36.6734 373 -36.9813 374 -39.7332 375 -39.5393
376 -38.9314 377 -39.6960 378 -36.3034 379 -36.4624 380 -36.1653
E-fermi : 0.8226 XC(G=0): -7.2189 alpha+bet : -6.6907
Fermi energy: 0.8225638657
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6346 2.00000
2 -21.1944 2.00000
3 -20.6308 2.00000
4 -20.5041 2.00000
5 -20.4826 2.00000
6 -20.3910 2.00000
7 -20.3252 2.00000
8 -20.2486 2.00000
9 -20.2295 2.00000
10 -20.2006 2.00000
11 -20.1758 2.00000
12 -20.1469 2.00000
13 -20.1257 2.00000
14 -20.0803 2.00000
15 -20.0733 2.00000
16 -20.0656 2.00000
17 -20.0089 2.00000
18 -19.9106 2.00000
19 -19.8641 2.00000
20 -19.8222 2.00000
21 -19.7898 2.00000
22 -19.7622 2.00000
23 -19.7263 2.00000
24 -19.7038 2.00000
25 -19.6847 2.00000
26 -19.6625 2.00000
27 -19.6314 2.00000
28 -19.6250 2.00000
29 -19.6054 2.00000
30 -19.6009 2.00000
31 -19.5716 2.00000
32 -19.5496 2.00000
33 -19.4921 2.00000
34 -19.4666 2.00000
35 -19.4565 2.00000
36 -19.4310 2.00000
37 -19.4064 2.00000
38 -19.3860 2.00000
39 -19.3373 2.00000
40 -19.3165 2.00000
41 -19.2916 2.00000
42 -19.2868 2.00000
43 -19.2677 2.00000
44 -19.2626 2.00000
45 -19.2168 2.00000
46 -19.2135 2.00000
47 -19.1785 2.00000
48 -19.1725 2.00000
49 -19.1669 2.00000
50 -19.1310 2.00000
51 -19.1123 2.00000
52 -19.1098 2.00000
53 -19.0933 2.00000
54 -19.0705 2.00000
55 -19.0572 2.00000
56 -19.0340 2.00000
57 -19.0204 2.00000
58 -19.0053 2.00000
59 -18.9961 2.00000
60 -18.9782 2.00000
61 -18.9519 2.00000
62 -18.9346 2.00000
63 -18.9329 2.00000
64 -18.9269 2.00000
65 -18.8948 2.00000
66 -18.8455 2.00000
67 -18.8415 2.00000
68 -18.8363 2.00000
69 -18.8348 2.00000
70 -18.7903 2.00000
71 -18.7721 2.00000
72 -18.7561 2.00000
73 -18.7472 2.00000
74 -18.7150 2.00000
75 -18.6827 2.00000
76 -18.6438 2.00000
77 -18.6230 2.00000
78 -18.6093 2.00000
79 -18.5943 2.00000
80 -18.5634 2.00000
81 -18.4655 2.00000
82 -18.3492 2.00000
83 -18.3116 2.00000
84 -18.2843 2.00000
85 -18.0316 2.00000
86 -17.9563 2.00000
87 -17.1739 2.00000
88 -15.1159 2.00000
89 -13.6004 2.00000
90 -13.5317 2.00000
91 -13.2140 2.00000
92 -13.0284 2.00000
93 -12.9299 2.00000
94 -12.8341 2.00000
95 -12.7520 2.00000
96 -12.7231 2.00000
97 -12.7144 2.00000
98 -12.6567 2.00000
99 -12.6049 2.00000
100 -12.5431 2.00000
101 -12.5045 2.00000
102 -12.4662 2.00000
103 -12.4414 2.00000
104 -12.4063 2.00000
105 -12.3844 2.00000
106 -12.3569 2.00000
107 -12.3221 2.00000
108 -12.2960 2.00000
109 -12.2742 2.00000
110 -12.2533 2.00000
111 -12.2089 2.00000
112 -12.2043 2.00000
113 -12.1752 2.00000
114 -12.1230 2.00000
115 -12.1192 2.00000
116 -12.0887 2.00000
117 -12.0853 2.00000
118 -12.0440 2.00000
119 -12.0265 2.00000
120 -11.9729 2.00000
121 -11.9620 2.00000
122 -11.9277 2.00000
123 -11.8988 2.00000
124 -11.8904 2.00000
125 -11.8716 2.00000
126 -11.8476 2.00000
127 -11.8224 2.00000
128 -11.8124 2.00000
129 -11.8052 2.00000
130 -11.7736 2.00000
131 -11.7366 2.00000
132 -11.7115 2.00000
133 -11.7011 2.00000
134 -11.6598 2.00000
135 -11.6017 2.00000
136 -11.5815 2.00000
137 -11.5684 2.00000
138 -11.5539 2.00000
139 -11.5050 2.00000
140 -11.4890 2.00000
141 -11.4177 2.00000
142 -11.3898 2.00000
143 -11.3715 2.00000
144 -11.2995 2.00000
145 -11.1468 2.00000
146 -11.0321 2.00000
147 -11.0250 2.00000
148 -10.6160 2.00000
149 -10.4569 2.00000
150 -10.3605 2.00000
151 -10.1269 2.00000
152 -10.0799 2.00000
153 -10.0409 2.00000
154 -9.8618 2.00000
155 -9.8131 2.00000
156 -9.7981 2.00000
157 -9.7585 2.00000
158 -9.6279 2.00000
159 -9.5783 2.00000
160 -9.4654 2.00000
161 -9.4510 2.00000
162 -9.3766 2.00000
163 -9.3556 2.00000
164 -9.3106 2.00000
165 -9.2765 2.00000
166 -9.1724 2.00000
167 -9.1554 2.00000
168 -9.1369 2.00000
169 -9.0525 2.00000
170 -8.9612 2.00000
171 -8.9462 2.00000
172 -8.8977 2.00000
173 -8.8609 2.00000
174 -8.8103 2.00000
175 -8.7758 2.00000
176 -8.7083 2.00000
177 -8.6700 2.00000
178 -8.6215 2.00000
179 -8.5620 2.00000
180 -8.4245 2.00000
181 -8.3771 2.00000
182 -8.3061 2.00000
183 -8.2547 2.00000
184 -8.1940 2.00000
185 -8.1624 2.00000
186 -8.1472 2.00000
187 -8.0741 2.00000
188 -8.0572 2.00000
189 -8.0077 2.00000
190 -7.9557 2.00000
191 -7.9335 2.00000
192 -7.8905 2.00000
193 -7.8141 2.00000
194 -7.7559 2.00000
195 -7.7155 2.00000
196 -7.6786 2.00000
197 -7.6409 2.00000
198 -7.6059 2.00000
199 -7.5643 2.00000
200 -7.5410 2.00000
201 -7.5136 2.00000
202 -7.4925 2.00000
203 -7.4580 2.00000
204 -7.4109 2.00000
205 -7.3868 2.00000
206 -7.3167 2.00000
207 -7.3078 2.00000
208 -7.2704 2.00000
209 -7.2403 2.00000
210 -7.2257 2.00000
211 -7.1861 2.00000
212 -7.1613 2.00000
213 -7.1183 2.00000
214 -7.0953 2.00000
215 -7.0701 2.00000
216 -7.0327 2.00000
217 -7.0029 2.00000
218 -6.9646 2.00000
219 -6.9387 2.00000
220 -6.8993 2.00000
221 -6.8642 2.00000
222 -6.7876 2.00000
223 -6.7596 2.00000
224 -6.7204 2.00000
225 -6.6812 2.00000
226 -6.6672 2.00000
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228 -6.6395 2.00000
229 -6.6234 2.00000
230 -6.5772 2.00000
231 -6.5614 2.00000
232 -6.5070 2.00000
233 -6.4723 2.00000
234 -6.4561 2.00000
235 -6.3756 2.00000
236 -6.3345 2.00000
237 -6.3024 2.00000
238 -6.2798 2.00000
239 -6.2012 2.00000
240 -6.1502 2.00000
241 -6.1325 2.00000
242 -6.1040 2.00000
243 -6.0760 2.00000
244 -6.0465 2.00000
245 -6.0219 2.00000
246 -6.0150 2.00000
247 -5.9871 2.00000
248 -5.9829 2.00000
249 -5.9373 2.00000
250 -5.8853 2.00000
251 -5.8648 2.00000
252 -5.8322 2.00000
253 -5.8060 2.00000
254 -5.7625 2.00000
255 -5.7554 2.00000
256 -5.7348 2.00000
257 -5.7214 2.00000
258 -5.7122 2.00000
259 -5.6961 2.00000
260 -5.6871 2.00000
261 -5.6672 2.00000
262 -5.6362 2.00000
263 -5.6199 2.00000
264 -5.6020 2.00000
265 -5.5847 2.00000
266 -5.5569 2.00000
267 -5.5524 2.00000
268 -5.5244 2.00000
269 -5.5055 2.00000
270 -5.4943 2.00000
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272 -5.4587 2.00000
273 -5.4349 2.00000
274 -5.4235 2.00000
275 -5.4181 2.00000
276 -5.4083 2.00000
277 -5.3881 2.00000
278 -5.3809 2.00000
279 -5.3648 2.00000
280 -5.3382 2.00000
281 -5.3258 2.00000
282 -5.2963 2.00000
283 -5.2806 2.00000
284 -5.2680 2.00000
285 -5.2640 2.00000
286 -5.2507 2.00000
287 -5.2377 2.00000
288 -5.2198 2.00000
289 -5.2079 2.00000
290 -5.1945 2.00000
291 -5.1815 2.00000
292 -5.1661 2.00000
293 -5.1610 2.00000
294 -5.1536 2.00000
295 -5.1320 2.00000
296 -5.1285 2.00000
297 -5.1200 2.00000
298 -5.0966 2.00000
299 -5.0781 2.00000
300 -5.0672 2.00000
301 -5.0556 2.00000
302 -5.0511 2.00000
303 -5.0356 2.00000
304 -5.0284 2.00000
305 -5.0092 2.00000
306 -4.9985 2.00000
307 -4.9798 2.00000
308 -4.9745 2.00000
309 -4.9563 2.00000
310 -4.9382 2.00000
311 -4.9266 2.00000
312 -4.9068 2.00000
313 -4.9046 2.00000
314 -4.8954 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 -5240.97163 -8378.37196 -4991.86584 644.43670 -1720.84774 938.51017
Hartree 13006.41947 10415.17462 12462.08054 412.75864 -1725.08085 449.59252
E(xc) -4968.46791 -4969.92935 -4967.03336 1.45608 0.59863 1.36144
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n-local -578.42914 -579.22981 -539.03128 -12.39782 -3.75844 6.85120
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Kinetic 19057.70223 19121.14919 18899.12687 -20.20795 -37.08467 -104.82405
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -181.9124262 -160.2711865 -224.6744028 3.3892786 10.0446711 -26.4445709
in kB -58.0707580 -51.1623613 -71.7213944 1.0819381 3.2064971 -8.4417338
external PRESSURE = -60.3181712 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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-.284E+02 0.488E+02 0.639E+02 0.310E+02 -.530E+02 -.707E+02 -.255E+01 0.413E+01 0.676E+01 -.219E-03 0.343E-03 0.620E-03
-.569E+02 0.477E+02 0.107E+02 0.630E+02 -.521E+02 -.132E+02 -.618E+01 0.438E+01 0.260E+01 0.426E-03 0.151E-04 0.140E-03
0.369E+02 -.318E+02 0.123E+02 -.407E+02 0.360E+02 -.119E+02 0.386E+01 -.415E+01 -.396E+00 -.398E-03 0.233E-04 -.683E-04
-.206E+02 -.297E+01 0.600E+02 0.237E+02 0.386E+01 -.645E+02 -.309E+01 -.904E+00 0.446E+01 0.300E-04 -.632E-06 -.175E-03
0.185E+02 0.429E+02 0.101E+02 -.213E+02 -.478E+02 -.112E+02 0.281E+01 0.497E+01 0.104E+01 -.347E-03 -.552E-04 -.400E-04
-----------------------------------------------------------------------------------------------
-.162E+02 0.171E+02 0.272E+02 -.252E-12 0.234E-12 0.869E-12 0.163E+02 -.171E+02 -.271E+02 -.122E-01 0.132E-01 -.305E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.68085 1.48226 17.07096 0.003021 -0.002266 -0.023205
4.48628 1.47419 6.58942 0.001686 -0.007389 0.000570
16.79208 4.72687 0.68599 0.000486 -0.018753 -0.003393
5.30720 4.12094 5.05290 -0.004160 0.002856 0.004634
1.69523 1.81403 9.00823 -0.009253 -0.003787 -0.019530
4.79649 1.79501 13.45458 -0.019487 0.001109 0.006409
1.62998 4.66772 10.60990 0.005586 0.010244 0.020394
4.60699 4.61580 11.99411 -0.015154 0.002191 -0.013472
0.30272 7.88870 17.00325 0.031856 -0.002077 -0.001624
4.32508 7.13204 6.14871 -0.020871 -0.003551 0.013682
1.15845 10.23283 2.22828 0.001535 -0.000821 -0.001114
4.18499 9.48892 3.76142 -0.003230 0.009127 -0.008225
1.47164 6.44541 7.93849 -0.004803 0.002049 -0.013518
4.92944 6.83571 14.42646 -0.016494 0.009643 0.017066
5.05389 9.97603 13.85969 -0.023495 0.010478 0.000422
1.37707 13.25085 0.05431 0.000179 0.002933 -0.015803
4.47088 13.77331 7.05176 0.001178 -0.007929 0.022288
1.67706 15.88348 2.19425 -0.021272 0.000984 0.015475
4.10954 15.98145 4.65439 0.005183 0.000343 -0.034260
1.46720 14.59595 7.97954 0.011266 -0.007048 -0.012819
4.40819 13.02342 14.78678 -0.005361 -0.001654 0.008585
1.60233 16.18464 10.72325 -0.004067 0.004298 0.021577
4.62296 15.86195 12.37872 0.008773 -0.001792 -0.020232
6.86815 2.10299 15.70150 -0.004331 0.006414 -0.022778
9.93536 1.59620 6.53785 0.004676 0.003939 0.023412
7.02377 5.23388 2.94135 -0.003707 0.007498 -0.002401
9.70213 4.05767 4.27868 0.007445 0.003279 -0.032867
7.23421 1.45466 8.43531 -0.003882 -0.001515 -0.014891
9.82805 2.04129 14.62158 -0.001880 0.004279 0.008911
7.48545 4.33756 9.99359 -0.011399 -0.000694 0.009090
9.75420 4.37574 12.44077 -0.001843 0.011275 -0.003280
7.18899 7.00140 0.32734 0.048167 -0.014587 -0.009602
9.93915 7.34695 5.65661 0.012918 0.009181 0.011010
6.95553 9.88792 2.01312 -0.013864 0.012185 0.025963
9.69618 10.17198 3.89325 0.012538 -0.000812 -0.020541
7.61327 6.85521 7.90289 0.020299 0.011303 -0.000155
7.59978 11.17247 11.31795 0.024029 0.007891 0.015103
10.22001 11.36970 12.86873 0.004289 0.001657 -0.000427
7.15447 12.18798 16.60959 -0.011808 -0.010417 -0.011663
10.19478 13.24331 6.58463 0.011497 -0.014293 0.022516
7.08389 15.96802 3.32702 -0.111852 0.007775 -0.009013
9.94444 15.98207 4.70143 -0.036496 -0.005621 -0.009816
7.43680 13.64021 8.62143 0.006260 0.011645 -0.016272
10.18033 13.78773 14.77395 0.016362 0.000262 0.005295
7.32408 16.13850 10.60271 0.004512 -0.000399 0.014568
9.53986 16.50633 13.02082 0.012248 0.010474 -0.010117
12.27720 1.15245 16.72010 -0.003192 0.000267 0.000489
15.88784 1.31143 7.52770 0.012182 -0.010789 0.000582
14.00229 3.25611 1.48720 0.007864 0.006524 0.006385
15.30994 2.98882 4.65277 -0.000018 -0.000832 0.007288
12.84828 1.79893 8.96531 0.006860 -0.003467 -0.010064
15.38125 0.14972 15.57791 0.004218 0.001264 0.025557
12.96028 3.86617 11.43544 0.018535 0.001515 0.010470
15.82126 5.01791 12.27361 -0.003330 -0.011951 -0.028143
13.19961 8.02183 16.96755 -0.008017 -0.012205 -0.025932
16.91252 5.51888 5.57921 0.008030 -0.018890 -0.022178
12.07798 10.55696 1.53654 0.005611 -0.004419 0.018506
16.71576 10.30265 5.16373 -0.003329 -0.019073 -0.007176
15.21896 8.16931 14.39062 -0.012465 0.006249 0.031530
12.29936 12.13946 11.09596 0.010579 -0.000641 0.017050
14.85920 11.26634 12.93968 0.015973 0.004351 -0.027948
12.56731 13.57228 16.83344 0.005151 0.015185 -0.021859
15.95844 13.07238 6.79713 -0.001898 0.009264 0.010827
11.89299 16.26051 2.01659 0.022533 0.006794 0.016122
14.28593 13.41499 4.30939 0.003553 0.015942 -0.007930
13.11109 13.25543 8.49283 0.005513 -0.011234 -0.016031
15.58819 13.28064 15.27217 -0.002430 -0.009974 0.030808
13.57002 15.77183 10.68132 -0.004154 0.001857 0.022788
16.10549 15.95104 12.74193 0.017797 0.012364 -0.024421
1.36342 0.57052 1.55492 -0.005319 -0.005023 0.012655
0.90546 3.41790 0.01540 -0.002384 0.009339 -0.012209
4.01497 5.43283 5.37749 0.002759 -0.018352 -0.014825
3.21154 2.14767 7.87276 -0.001212 0.010900 0.000186
5.79175 5.02306 10.58379 0.009780 0.009189 -0.000749
16.96220 9.11881 1.25400 -0.004459 0.001095 0.003063
2.76993 9.21089 2.49400 -0.006286 -0.004629 -0.002451
2.81728 7.57075 7.26833 -0.013464 0.002229 0.008071
17.05604 8.39403 9.18431 0.016931 -0.032265 -0.010373
3.96986 11.55896 13.55803 0.010862 -0.002084 -0.019213
6.41618 10.12067 12.44394 0.005233 -0.003463 -0.014411
16.87281 8.50776 15.27769 0.000892 0.008439 -0.005451
1.44698 12.03140 1.55635 -0.005635 0.002790 0.009799
4.80081 14.80725 14.00181 -0.016426 0.014894 0.006201
3.13126 15.33031 11.36995 -0.004703 -0.011646 -0.001073
3.03575 12.98244 16.24957 -0.002948 -0.007366 0.000095
10.44155 5.76131 4.71808 -0.000094 0.001638 -0.013150
11.46858 4.96072 11.73158 -0.003112 0.008056 0.001540
8.52433 2.92499 15.60176 -0.010804 0.010884 0.008331
10.10959 11.45874 5.56791 -0.009388 -0.005892 0.007202
5.79458 7.27813 7.40128 0.005995 0.001580 0.010202
6.47857 6.75199 15.63720 0.008077 -0.009257 0.003242
6.86549 12.26234 9.86644 -0.011221 -0.010483 -0.004718
8.77896 12.88053 15.55295 0.017960 0.004534 -0.022980
15.77399 1.43794 5.61559 -0.012126 0.004233 -0.005003
15.22336 2.54413 2.73826 -0.013775 -0.011397 -0.015224
14.60392 2.32308 8.42701 -0.004028 0.009556 -0.003525
11.60270 2.01757 7.42432 0.001442 0.007881 -0.002733
12.64896 0.12919 9.91371 -0.015240 0.000689 0.005933
15.33021 6.33501 13.67801 0.004441 -0.003506 0.017158
13.51248 0.36887 15.54750 -0.000606 -0.009181 -0.005500
11.71344 6.99025 7.69634 0.000786 0.025935 -0.007464
14.61511 9.39778 13.05967 0.018854 0.013675 -0.020141
11.73684 11.93633 0.26215 -0.002460 -0.008197 -0.006117
15.52287 14.27123 5.45456 -0.020643 -0.008727 -0.000123
12.58580 14.64755 1.28388 -0.015409 -0.013619 0.010427
16.32469 14.38457 13.83282 0.003132 -0.011019 -0.016577
6.78140 4.16515 6.15342 -0.004636 -0.003697 -0.002737
3.46114 2.11698 14.69129 0.020728 0.006276 0.009806
3.42213 6.39485 15.42343 0.001562 -0.004593 0.012049
4.70172 9.80105 15.72428 0.009811 0.001716 0.023816
1.38374 15.81724 6.58129 0.017263 -0.022919 0.004570
7.06494 6.82798 3.85929 -0.002612 -0.032039 0.004405
7.62173 10.47933 15.87031 -0.002894 0.001727 -0.013931
7.38543 15.85065 1.54488 -0.014863 -0.015503 0.026304
15.49565 16.72202 8.07486 0.013814 0.016037 0.012639
13.01376 4.75183 1.85845 -0.004119 0.007065 -0.008330
15.83601 16.00146 16.83187 -0.016772 0.018534 0.006714
13.28938 2.60330 12.77149 0.001781 0.018017 0.006560
0.56156 6.59193 4.23762 -0.009116 -0.002625 0.029913
15.12111 9.39158 4.88000 0.001839 -0.005639 0.000786
10.99923 13.47303 10.78066 0.000486 -0.002703 0.000023
15.16645 13.01968 2.70396 -0.005108 0.012364 0.003765
12.79002 15.26671 12.30426 0.016875 0.013226 -0.002760
4.40364 11.95271 6.75206 0.013173 0.009433 0.022044
8.10881 8.21039 9.06520 -0.011767 0.005759 -0.010717
13.19488 17.02668 3.11368 -0.013215 -0.001064 0.007731
13.68877 3.77717 5.12191 0.007592 0.009812 0.004764
11.35672 6.90300 15.35777 0.000458 -0.013258 0.011540
4.64739 2.62308 5.41256 -0.008613 0.005466 -0.008782
5.75272 4.27258 3.44558 -0.007251 0.007235 -0.003452
0.36494 1.70120 8.04686 -0.005205 -0.004889 -0.019130
1.81842 0.52145 10.02925 0.005167 -0.005788 0.003251
4.76030 3.01491 12.35520 0.011324 -0.004074 0.000126
1.52510 3.14460 9.99273 -0.004048 0.011515 0.012448
4.96523 5.61690 13.25972 0.019918 -0.010459 -0.003470
2.97727 4.81145 11.55488 0.005512 0.000870 0.009436
16.24645 1.40104 16.31724 0.008127 -0.002651 0.004448
16.73972 6.26749 0.09813 -0.005296 0.007274 0.000271
4.30848 8.27262 4.90548 0.001031 0.006695 -0.005151
5.61132 9.69481 2.97664 0.016822 0.009948 -0.015836
0.96381 5.35438 6.79821 -0.024200 0.008729 -0.007960
1.86953 5.69190 9.33502 0.011876 -0.009195 -0.001177
4.76585 8.28761 13.59219 0.000696 0.001796 -0.001025
0.09158 7.35392 8.20242 -0.010698 0.016937 0.022230
4.27352 14.65636 5.61875 -0.011922 -0.010206 0.005261
1.65395 14.75318 0.95406 0.002360 0.001652 0.005252
4.07110 0.13628 5.64843 -0.026681 0.001027 0.011257
5.59908 16.06043 3.84803 0.077561 0.001216 -0.042449
3.00122 15.90891 3.38490 -0.015883 -0.003661 0.009227
3.08696 14.09568 7.96075 -0.001439 0.009188 0.006464
0.24847 13.47150 7.69854 0.009544 -0.003951 0.003931
1.12326 15.18772 9.47402 -0.027576 0.015651 0.002606
4.56186 0.32166 12.77061 -0.009931 -0.000969 0.001616
5.90824 15.71917 11.31269 -0.013594 -0.007749 0.002460
16.94205 13.16089 16.34636 0.011305 -0.001215 0.008266
9.62610 2.88616 5.50051 0.001483 -0.003607 -0.001440
8.35864 4.29195 3.33635 -0.007565 0.000379 -0.004617
8.60720 1.34603 7.49328 0.000456 -0.002820 0.009370
5.91409 1.23397 7.42566 0.005392 -0.004762 0.004499
7.21743 0.30332 9.61046 0.000274 0.001725 0.008629
10.13757 2.86900 13.23386 0.002690 -0.008114 -0.002649
7.18819 2.90341 9.18112 -0.007476 -0.019904 -0.012294
9.13365 5.39222 13.46690 -0.015309 -0.016023 0.001404
8.70909 4.10996 11.06218 0.014066 -0.009586 0.007923
6.25917 1.79266 14.19598 0.022280 0.002595 0.027396
6.84314 5.68380 1.34612 -0.014017 -0.000222 0.006145
9.80368 8.69290 4.67964 0.002465 0.003326 0.005853
7.00411 8.42558 1.17056 -0.003746 0.008609 -0.007821
10.86995 10.34143 2.69620 0.010596 0.014519 0.014199
8.24925 10.10341 3.09623 -0.015730 0.010383 -0.010285
8.62451 6.97862 6.58358 -0.004081 0.000340 0.005393
7.84360 5.44126 8.76549 0.023669 -0.000360 -0.005885
10.09020 10.04696 13.83263 0.006187 0.012117 -0.020691
10.82276 12.62465 13.72993 0.003037 -0.012255 -0.003482
11.28707 10.95148 11.65954 -0.016539 0.004998 0.010948
8.77293 11.87711 12.26223 0.001159 -0.010783 0.001277
8.82001 6.92786 0.05648 -0.061623 0.041336 0.087491
6.84633 11.19991 1.08348 -0.003322 -0.019133 0.013846
10.23443 14.61273 5.57203 0.015732 0.020043 -0.015932
10.15445 0.20655 5.57529 0.023550 -0.019662 -0.015437
10.64243 16.02772 3.18653 -0.003481 -0.004500 0.000008
8.27372 15.92914 4.36895 0.051609 -0.004421 0.044170
8.79675 13.37127 7.58718 -0.000876 -0.011951 -0.002909
6.00144 14.02651 7.74530 -0.003311 0.000113 -0.006806
9.74714 15.09502 13.84220 -0.008135 0.007002 -0.005001
7.80059 14.92519 9.58529 0.026189 0.005541 0.004681
9.30892 0.52793 14.15276 0.002428 -0.001506 -0.005028
8.38069 16.37045 11.84512 0.007511 0.005364 -0.003669
5.77966 12.65436 15.63420 0.015285 0.002692 0.004254
11.58957 0.18832 0.75950 -0.018623 0.002658 -0.009030
13.17197 2.28698 0.48945 -0.002386 -0.007368 -0.001951
16.54086 4.07988 4.87061 0.005089 0.022526 0.013861
12.57634 3.04187 10.03824 -0.027415 0.005323 0.013088
0.21074 5.11470 11.39162 -0.002815 0.008263 -0.003643
14.45782 4.73473 11.34207 -0.010107 -0.011518 0.004501
11.12874 1.80626 15.73105 -0.000879 0.007178 -0.004913
14.21833 7.45234 0.98132 0.057798 -0.025969 -0.026651
12.40138 9.25740 0.54420 -0.005557 0.002457 0.002083
16.36514 11.67431 6.02637 0.011067 0.003316 -0.003531
0.42464 10.55509 3.71531 0.000402 0.008639 0.007247
15.52961 6.13645 6.23459 0.018491 -0.024352 -0.020486
11.17994 7.79903 6.64845 0.025372 -0.023676 0.030307
15.21640 11.88367 14.44306 0.013774 -0.009484 0.001103
16.21105 11.55334 12.01076 0.005221 -0.032699 0.092164
13.60496 12.04865 12.14771 0.010502 0.004737 -0.004984
14.06262 8.35951 15.60186 -0.011789 -0.004183 0.009001
12.15201 6.82883 16.55378 -0.015086 0.012230 -0.012837
14.52048 12.93851 7.66233 0.011939 -0.002639 -0.013730
11.68895 13.33831 7.50063 0.000754 -0.003549 0.004048
12.91358 11.98608 9.54803 0.000129 0.002659 0.012649
13.46604 14.60674 9.42778 0.000056 -0.003870 -0.004585
15.81409 17.08604 13.95863 0.004761 0.002859 0.001364
0.49207 16.24324 11.96395 0.012681 0.006279 0.019040
15.09497 16.00848 11.40022 -0.006842 -0.003001 -0.002632
14.14699 13.51684 16.15533 -0.008218 0.000632 0.007083
11.51465 14.19061 15.70906 -0.012059 0.010202 0.002346
16.84487 4.80641 2.16455 -0.001015 0.004986 0.009878
1.63690 0.97103 16.06709 0.003711 0.005003 0.021044
3.91507 10.74434 4.49203 -0.007670 -0.003752 0.012187
0.21616 8.00744 10.19248 -0.004964 0.010784 -0.030883
1.75835 7.63714 17.04708 -0.005088 0.001239 0.009329
16.02492 8.77319 9.16845 -0.003679 0.008620 0.009761
6.96094 0.80700 16.45197 -0.005276 -0.004018 0.001461
5.90226 2.96800 16.45563 -0.014448 -0.012888 -0.006807
10.67600 3.42393 3.33868 0.016938 0.002234 0.016795
8.32696 10.11085 10.58415 0.007057 0.010914 -0.002004
7.01997 13.36393 0.41809 0.002328 0.002943 0.012337
10.75236 16.87109 12.27307 0.007362 0.001716 0.015901
15.30431 4.12898 0.46668 -0.009127 -0.002572 0.002875
16.04678 3.80406 13.11216 0.001733 0.006933 0.012182
0.60936 9.54473 6.01986 0.016204 0.009762 -0.008222
13.29240 10.76395 2.36679 0.017932 0.000803 -0.011579
12.10382 7.65968 8.47814 0.001887 -0.026205 -0.009141
12.54565 6.37061 7.31876 -0.004019 0.005106 0.014241
13.10125 14.30096 4.11908 -0.012419 -0.011202 0.002287
0.54795 15.53662 3.09948 -0.018097 0.001700 -0.013431
13.74414 12.16355 4.91268 -0.013346 0.001164 0.000090
0.91067 1.01839 2.46195 0.001316 -0.005020 -0.009549
1.87130 3.64520 0.50446 0.030081 0.002678 -0.000642
3.24926 4.96702 6.01875 -0.025397 0.007541 0.002989
2.79497 3.00654 7.30710 -0.011261 -0.002385 0.012881
5.97904 6.10671 10.70431 0.001604 0.001433 -0.004365
16.15758 9.78579 0.89873 -0.032103 -0.001023 -0.005260
2.41024 8.17265 2.62002 -0.010133 0.003785 -0.005429
2.23315 8.30030 6.67493 -0.012286 0.001428 0.005569
2.89695 11.35460 13.72262 -0.029552 0.001497 -0.008334
5.78591 9.61065 11.67925 -0.010763 -0.010326 0.006872
0.61261 8.18203 14.59305 0.031002 0.004113 0.004971
0.85456 12.59191 2.30276 0.003738 -0.008107 -0.007634
5.87612 14.88050 14.25688 0.010197 0.005375 0.008098
2.70435 14.46080 11.90494 -0.017995 -0.003070 -0.012112
3.09698 11.88371 16.40286 -0.000289 0.005871 -0.009205
10.70936 6.10272 3.69672 0.004611 -0.006566 0.008852
11.26427 5.49428 10.78532 -0.003937 -0.000985 0.008009
8.42323 3.90958 15.09590 -0.002065 -0.001386 0.009157
11.15927 11.12029 5.67867 0.013329 0.002284 0.003021
5.84633 8.38302 7.51277 -0.003075 -0.005834 0.000291
6.79683 5.69734 15.49335 0.005841 0.004811 0.003379
6.40405 11.45979 9.25524 -0.010385 0.011453 -0.005154
9.36082 11.94637 15.66416 0.008389 0.002511 -0.006411
16.74413 1.09165 5.21443 0.014611 -0.011000 -0.001280
15.14641 1.45001 2.66951 0.008866 0.014188 0.003107
14.51277 3.34925 8.03345 -0.002411 -0.000795 0.005266
12.29362 1.81839 6.58040 0.026719 -0.000142 0.006793
11.90859 16.72686 9.30213 -0.021528 0.002118 -0.001718
15.84576 5.83344 14.52457 -0.004618 0.010113 -0.009893
13.30156 0.90550 14.60662 -0.009773 -0.003759 0.005589
13.52432 9.21235 13.06241 -0.024455 0.003990 -0.004288
11.53445 11.36056 16.48905 -0.000599 0.008417 0.011965
15.08312 15.18499 5.87521 0.005647 -0.007014 -0.008292
12.34855 13.89108 2.05328 0.000271 0.009802 0.000534
16.62060 13.56349 13.15145 0.002948 0.010850 0.003194
2.37001 1.04217 1.51401 0.014406 -0.006851 0.006542
1.05464 3.64861 16.09256 0.001486 -0.006875 0.020248
3.51108 5.62551 4.41501 -0.014022 -0.001101 0.007270
3.92071 2.61655 8.58471 0.024640 0.005650 -0.009947
5.20468 4.94384 9.64805 -0.016253 0.003542 0.008855
16.48816 8.53491 2.06384 -0.010334 0.003496 -0.003589
3.26347 9.21348 1.50190 0.016543 -0.007107 0.012196
3.20063 8.15580 8.12425 0.007501 0.003381 -0.009600
4.06729 11.91665 12.51893 -0.008435 -0.006201 0.013227
7.14310 9.32451 12.70402 0.014181 0.003821 -0.015332
16.96333 9.60885 15.35482 0.005950 -0.013337 -0.000244
2.49216 12.22469 1.87536 0.013099 0.002953 0.002940
4.31629 15.47867 14.74149 -0.005547 -0.006079 -0.000988
3.57609 14.89624 10.45601 0.016354 -0.004077 0.009006
3.68315 13.36680 17.06631 0.020405 -0.007517 -0.007840
11.41760 5.51524 5.17823 0.028402 0.006527 0.003561
11.73986 5.74772 12.45812 0.013426 0.003970 -0.005898
8.86244 3.10334 16.63603 0.021742 0.006470 -0.008245
9.57247 10.85613 6.32670 0.007172 0.012454 -0.011771
5.26567 6.97425 8.32896 -0.024383 0.003284 0.000103
7.26516 7.30582 15.08797 0.024758 -0.001459 0.006162
6.00035 12.81933 10.28011 -0.020692 0.002437 -0.000637
8.24716 12.69982 14.59157 -0.015206 -0.010617 0.010283
15.04723 0.65185 5.33574 -0.001433 -0.002976 -0.011059
16.23872 2.77792 2.37476 0.032416 -0.006484 0.004211
15.05482 2.46767 9.42955 0.015038 0.002191 -0.010458
11.53969 3.12553 7.43506 0.006462 -0.007564 -0.001636
12.05050 0.48398 10.77704 -0.010978 -0.000957 -0.004748
14.28272 5.97552 13.77124 -0.011900 0.000477 0.002046
13.15057 16.48914 15.35679 -0.022410 -0.009832 -0.013174
14.96624 9.01879 12.08237 -0.005980 0.003466 0.003769
10.75657 12.37872 0.53274 -0.027550 -0.002605 0.003484
16.40112 14.55712 4.85774 0.015127 0.009331 -0.002418
13.65870 14.84598 1.46141 0.018781 -0.001525 0.000205
0.21976 14.69865 14.29049 0.013148 0.000413 0.001227
6.45953 4.19522 7.20076 0.011138 0.000481 -0.021064
7.34946 3.23840 6.01644 0.013665 0.014587 0.014293
7.46335 5.00380 5.98538 0.008014 -0.015440 0.012855
3.56439 3.13026 15.10756 -0.013783 -0.022253 -0.006581
2.47154 2.02647 14.22237 -0.017657 0.003667 0.012554
3.51927 1.39891 15.52035 -0.006999 0.020820 -0.022291
3.33041 7.04450 16.30122 -0.004303 -0.016548 -0.025424
2.49749 6.44589 14.83073 -0.023209 -0.004842 0.012130
3.54912 5.36207 15.78708 -0.010917 0.022908 -0.010331
5.14138 8.90960 16.18631 -0.008620 0.016264 -0.010076
4.89936 10.66014 16.36740 -0.006169 -0.017711 -0.015798
3.60696 9.63635 15.68500 -0.006575 0.000497 -0.001037
0.38525 16.21525 6.39423 -0.006128 0.009285 -0.010237
2.06535 16.65786 6.74961 -0.003033 -0.001025 -0.004757
1.69595 15.29235 5.66471 -0.005717 0.012302 0.020763
6.20000 7.42260 3.55194 -0.001124 0.006257 0.004974
7.05050 6.73561 4.94790 0.000902 0.007321 -0.025971
7.95477 7.40741 3.57922 -0.002783 -0.003567 0.002302
6.93603 9.68238 16.14756 0.015813 0.005539 0.002722
7.73972 10.50555 14.77922 0.001735 -0.004680 0.027145
8.60223 10.19168 16.28049 0.017023 -0.006280 -0.004107
7.20395 14.79125 1.20744 0.005138 0.018504 -0.007399
6.69481 16.50001 0.98826 0.002725 -0.004558 -0.002025
8.42587 16.11604 1.32034 0.016110 0.001861 -0.022189
16.10985 15.91372 7.68063 -0.011214 0.008670 0.002270
15.60652 16.69267 9.16978 -0.005173 0.003046 -0.029681
14.44624 16.49537 7.84004 -0.019954 -0.012193 0.000094
12.18060 4.40843 2.49451 -0.012933 0.012058 -0.001381
13.57371 5.53520 2.38352 -0.006592 -0.011998 -0.008727
12.58685 5.17811 0.93708 -0.004845 -0.000123 0.017608
16.89614 15.72880 16.79490 0.019536 -0.012129 0.007909
15.22685 15.09821 16.85658 0.010345 0.012142 -0.004385
15.67192 16.50964 0.64877 0.006406 -0.013442 -0.026417
14.21372 2.04039 12.57642 0.005601 -0.006072 0.007804
13.38763 3.09383 13.75313 0.000647 -0.018714 -0.026728
12.43691 1.91370 12.82542 0.006096 -0.000278 0.000312
0.93892 7.53974 4.64679 0.002078 -0.010462 -0.015758
1.39321 6.08045 3.73207 -0.000904 0.009859 0.003484
16.85897 6.82545 3.48575 0.004779 -0.001949 0.008657
14.50274 9.90669 4.12987 -0.007941 -0.011555 0.011767
15.29163 8.36245 4.53420 -0.010241 0.025305 0.008458
14.54296 9.33565 5.81489 -0.011768 -0.003069 -0.016132
11.30359 14.37706 10.25278 -0.011091 -0.011514 0.008886
10.34002 12.91430 10.09493 -0.021737 0.010111 -0.001372
10.39027 13.75777 11.64074 -0.010102 0.001328 -0.013522
15.62467 13.91898 2.26522 -0.002707 -0.018988 0.008485
15.97241 12.30950 2.93435 0.001698 0.004169 -0.006515
14.52327 12.55078 1.95046 0.005989 0.006254 0.007963
13.35343 14.41587 12.71410 -0.011257 0.011131 -0.013080
12.96697 16.12812 12.96861 -0.010606 -0.019659 -0.015380
11.73465 15.02874 12.35007 -0.003937 -0.002979 0.010763
3.45113 11.64922 6.30165 -0.003253 -0.004295 -0.005607
5.22365 11.59649 6.11602 0.003045 -0.007540 -0.003880
4.48372 11.45689 7.73347 -0.001120 0.010507 -0.030801
9.13831 8.06428 9.42216 0.015858 0.007154 0.011749
8.05593 9.19721 8.58215 0.003213 -0.027339 0.012957
7.45690 8.22703 9.95007 0.006241 0.000374 -0.005276
13.29139 16.44538 4.04117 0.011330 0.012113 -0.025527
14.17250 17.02664 2.61536 0.018137 0.003266 0.007469
12.91814 0.90715 3.38248 0.010494 -0.027081 -0.011895
13.61674 3.95137 6.20198 -0.011169 -0.002588 -0.021085
13.61750 4.75904 4.63237 -0.015086 -0.019119 0.011601
12.83111 3.16764 4.80205 -0.021939 0.010944 0.007890
15.74279 6.68578 7.02289 -0.009154 0.012842 0.017114
10.95347 6.33102 8.15280 0.007450 0.020061 -0.017695
0.67628 9.22801 8.95296 -0.012501 -0.022031 -0.002035
16.04311 11.86386 11.10734 -0.005969 0.020775 -0.057704
10.07359 9.17235 13.40952 0.001992 0.012458 0.007895
9.09115 6.43733 16.41363 0.039124 -0.049428 -0.075487
14.96277 6.91878 0.63800 -0.041030 0.025191 0.028482
10.61620 7.71387 15.43677 0.000794 -0.017534 -0.009500
11.99094 7.08719 14.47334 -0.006242 -0.006679 0.024614
10.83555 5.94807 15.20250 -0.008645 0.019921 -0.012429
-----------------------------------------------------------------------------------
total drift: 0.033048 -0.034307 0.068116
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -2279.9510015281 eV
energy without entropy= -2279.9746486097 energy(sigma->0) = -2279.95888389
d Force = 0.3623627E-04[-0.960E-05, 0.821E-04] d Energy = 0.2567000E-04 0.106E-04
d Force =-0.1744272E+01[-0.174E+01,-0.174E+01] d Ewald =-0.1744272E+01 0.185E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Ionic step 8 -------------------------------------------
--------------------------------------- Iteration 8( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.1782591E-02 (-0.6952791E-01)
number of electron 1204.0000441 magnetization
augmentation part 54.0498918 magnetization
free energy = -0.227995278677E+04 energy without entropy= -0.227997644823E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1438019E-02 (-0.1861131E-02)
number of electron 1204.0000441 magnetization
augmentation part 54.0514754 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8951
0.8951
free energy = -0.227995422479E+04 energy without entropy= -0.227997790201E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.1939399E-03 (-0.5218855E-04)
number of electron 1204.0000441 magnetization
augmentation part 54.0512011 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3801
1.0731 1.6871
free energy = -0.227995403085E+04 energy without entropy= -0.227997770276E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.7411583E-04 (-0.4684241E-04)
number of electron 1204.0000441 magnetization
augmentation part 54.0502700 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2370
1.9716 0.9360 0.8033
free energy = -0.227995395673E+04 energy without entropy= -0.227997762147E+04
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.3368463E-05 (-0.8755198E-05)
number of electron 1204.0000441 magnetization
augmentation part 54.0502700 magnetization
free energy = -0.227995395336E+04 energy without entropy= -0.227997761904E+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 -89.4672 2 -89.9328 3 -90.2857 4 -88.6408 5 -89.5983
6 -88.8713 7 -89.9707 8 -89.2206 9 -89.2269 10 -88.7987
11 -89.0197 12 -88.8263 13 -89.3794 14 -88.6892 15 -88.5549
16 -89.8220 17 -89.8706 18 -90.1060 19 -90.9742 20 -89.5601
21 -88.6106 22 -89.4373 23 -88.9626 24 -88.1580 25 -90.0798
26 -89.0244 27 -89.2651 28 -90.0221 29 -89.0635 30 -89.1312
31 -87.6316 32 -89.1090 33 -89.3008 34 -89.1271 35 -89.9682
36 -88.8062 37 -88.5142 38 -89.2621 39 -87.9296 40 -90.6175
41 -91.3357 42 -90.9115 43 -90.0745 44 -88.9674 45 -89.8257
46 -89.1619 47 -90.0684 48 -88.5118 49 -90.4536 50 -89.1156
51 -88.8438 52 -89.2741 53 -88.5114 54 -89.3182 55 -89.4273
56 -89.2483 57 -89.2027 58 -88.9408 59 -89.0054 60 -89.3656
61 -89.4356 62 -89.4344 63 -89.6707 64 -89.7477 65 -88.0520
66 -90.3771 67 -90.1585 68 -89.2644 69 -89.7829 70 -54.0135
71 -54.2299 72 -52.8104 73 -53.3806 74 -52.8222 75 -53.2909
76 -53.0453 77 -53.0340 78 -54.7270 79 -52.6931 80 -52.9320
81 -53.3358 82 -53.2007 83 -52.8698 84 -52.7903 85 -53.0475
86 -53.1713 87 -52.2048 88 -52.4348 89 -53.6411 90 -53.0514
91 -52.7654 92 -53.3547 93 -51.8569 94 -53.3507 95 -54.1698
96 -52.8244 97 -53.3787 98 -53.0742 99 -53.3368 100 -53.2233
101 -54.3603 102 -53.1137 103 -53.0609 104 -53.1172 105 -53.3379
106 -53.3175 107 -52.5460 108 -52.8556 109 -52.6930 110 -52.5041
111 -53.1104 112 -52.3952 113 -51.5498 114 -54.5102 115 -52.8057
116 -53.7032 117 -53.1505 118 -52.6209 119 -53.3295 120 -52.8427
121 -52.7651 122 -53.1333 123 -52.6247 124 -53.0953 125 -52.6086
126 -53.5774 127 -53.3591 128 -54.0344 129 -75.2775 130 -75.0115
131 -75.2767 132 -75.4037 133 -75.0435 134 -75.3540 135 -74.8883
136 -75.2079 137 -75.6782 138 -76.4942 139 -75.1592 140 -74.9054
141 -75.5413 142 -75.5340 143 -74.5934 144 -75.6526 145 -75.9461
146 -75.6284 147 -75.9497 148 -77.2513 149 -76.0686 150 -75.5210
151 -75.5014 152 -75.2998 153 -75.1002 154 -75.1795 155 -75.5311
156 -75.5184 157 -75.2554 158 -75.6081 159 -75.5484 160 -75.4061
161 -74.3566 162 -75.1420 163 -71.5005 164 -74.4064 165 -74.9605
166 -74.9623 167 -75.3030 168 -74.8155 169 -75.3726 170 -74.9861
171 -75.2234 172 -74.8722 173 -75.2362 174 -74.9017 175 -75.1261
176 -75.1025 177 -74.6441 178 -73.5156 179 -76.0371 180 -75.9777
181 -76.0753 182 -77.2201 183 -75.6325 184 -75.5179 185 -75.1652
186 -75.3752 187 -75.0592 188 -75.3528 189 -74.1434 190 -75.8095
191 -76.4676 192 -75.6917 193 -74.8585 194 -75.4788 195 -74.9987
196 -75.3695 197 -75.4444 198 -75.3860 199 -75.4698 200 -75.3357
201 -75.2437 202 -75.0924 203 -75.4522 204 -75.3829 205 -75.4052
206 -75.3294 207 -75.1406 208 -75.6057 209 -75.5803 210 -75.3600
211 -75.4026 212 -75.4909 213 -75.3386 214 -75.3021 215 -75.5114
216 -75.1448 217 -36.7635 218 -35.7967 219 -35.1287 220 -36.9586
221 -35.7447 222 -37.0413 223 -35.1331 224 -35.0262 225 -35.4308
226 -34.8935 227 -33.9415 228 -35.2630 229 -37.6314 230 -35.1996
231 -35.4048 232 -35.3919 233 -36.6275 234 -36.6086 235 -35.5870
236 -35.9806 237 -35.3945 238 -37.6371 239 -37.9659 240 -36.9007
241 -37.1532 242 -36.6981 243 -37.0605 244 -36.9971 245 -37.0047
246 -36.5494 247 -36.7802 248 -37.2010 249 -37.0649 250 -36.5464
251 -36.8607 252 -36.8902 253 -37.0639 254 -36.1626 255 -36.1059
256 -36.8640 257 -36.9841 258 -36.4304 259 -37.1235 260 -36.0690
261 -37.3169 262 -38.0522 263 -36.8338 264 -37.2268 265 -36.9605
266 -37.0958 267 -37.1274 268 -36.9888 269 -36.8220 270 -37.1911
271 -37.2811 272 -36.9380 273 -37.7135 274 -37.9222 275 -36.9481
276 -37.1659 277 -36.8077 278 -37.2049 279 -36.9297 280 -37.0277
281 -36.4758 282 -36.5888 283 -37.2175 284 -37.0605 285 -36.7198
286 -36.7766 287 -36.8022 288 -37.0872 289 -36.1398 290 -36.5830
291 -36.8787 292 -36.9832 293 -36.3352 294 -37.0497 295 -36.0952
296 -37.3790 297 -38.2059 298 -36.8751 299 -37.0957 300 -36.8986
301 -37.1070 302 -37.2422 303 -36.9949 304 -36.9861 305 -37.1461
306 -37.3929 307 -37.1508 308 -36.5508 309 -36.5261 310 -36.6364
311 -36.7556 312 -36.6917 313 -36.7785 314 -36.5760 315 -36.5851
316 -36.6343 317 -36.3022 318 -36.1708 319 -36.4815 320 -37.0317
321 -36.9431 322 -37.1291 323 -36.3131 324 -36.4257 325 -36.3855
326 -35.5157 327 -35.5023 328 -35.4843 329 -37.6629 330 -38.0468
331 -38.0060 332 -36.8316 333 -36.6896 334 -36.8015 335 -37.5344
336 -37.4080 337 -37.1500 338 -37.1023 339 -37.1040 340 -37.2752
341 -36.4622 342 -36.5531 343 -36.4235 344 -37.1371 345 -37.1845
346 -37.2194 347 -36.6241 348 -36.6481 349 -36.6001 350 -36.6708
351 -36.5787 352 -36.5176 353 -36.9819 354 -36.9215 355 -36.8962
356 -36.5107 357 -36.6116 358 -36.4567 359 -36.8185 360 -36.8410
361 -36.9848 362 -36.4091 363 -36.5082 364 -36.4866 365 -37.3759
366 -37.5741 367 -37.5055 368 -37.1089 369 -37.1761 370 -37.2900
371 -39.1711 372 -36.6700 373 -36.9820 374 -39.7096 375 -39.5377
376 -38.9074 377 -39.7124 378 -36.3034 379 -36.4645 380 -36.1704
E-fermi : 0.8222 XC(G=0): -7.2192 alpha+bet : -6.6907
Fermi energy: 0.8222396742
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.6348 2.00000
2 -21.1947 2.00000
3 -20.6311 2.00000
4 -20.4984 2.00000
5 -20.4836 2.00000
6 -20.3865 2.00000
7 -20.3229 2.00000
8 -20.2445 2.00000
9 -20.2264 2.00000
10 -20.1918 2.00000
11 -20.1739 2.00000
12 -20.1448 2.00000
13 -20.1234 2.00000
14 -20.0814 2.00000
15 -20.0781 2.00000
16 -20.0636 2.00000
17 -20.0065 2.00000
18 -19.9083 2.00000
19 -19.8584 2.00000
20 -19.8162 2.00000
21 -19.7869 2.00000
22 -19.7591 2.00000
23 -19.7246 2.00000
24 -19.7015 2.00000
25 -19.6827 2.00000
26 -19.6603 2.00000
27 -19.6363 2.00000
28 -19.6249 2.00000
29 -19.6089 2.00000
30 -19.5997 2.00000
31 -19.5671 2.00000
32 -19.5452 2.00000
33 -19.4935 2.00000
34 -19.4642 2.00000
35 -19.4548 2.00000
36 -19.4291 2.00000
37 -19.4044 2.00000
38 -19.3846 2.00000
39 -19.3334 2.00000
40 -19.3148 2.00000
41 -19.2902 2.00000
42 -19.2845 2.00000
43 -19.2670 2.00000
44 -19.2624 2.00000
45 -19.2167 2.00000
46 -19.2113 2.00000
47 -19.1771 2.00000
48 -19.1721 2.00000
49 -19.1668 2.00000
50 -19.1292 2.00000
51 -19.1125 2.00000
52 -19.1094 2.00000
53 -19.0934 2.00000
54 -19.0697 2.00000
55 -19.0569 2.00000
56 -19.0333 2.00000
57 -19.0182 2.00000
58 -19.0030 2.00000
59 -18.9933 2.00000
60 -18.9776 2.00000
61 -18.9518 2.00000
62 -18.9327 2.00000
63 -18.9305 2.00000
64 -18.9286 2.00000
65 -18.8921 2.00000
66 -18.8445 2.00000
67 -18.8405 2.00000
68 -18.8356 2.00000
69 -18.8321 2.00000
70 -18.7914 2.00000
71 -18.7700 2.00000
72 -18.7538 2.00000
73 -18.7495 2.00000
74 -18.7144 2.00000
75 -18.6843 2.00000
76 -18.6454 2.00000
77 -18.6170 2.00000
78 -18.6075 2.00000
79 -18.5968 2.00000
80 -18.5604 2.00000
81 -18.4649 2.00000
82 -18.3383 2.00000
83 -18.3089 2.00000
84 -18.2803 2.00000
85 -18.0332 2.00000
86 -17.9533 2.00000
87 -17.1726 2.00000
88 -15.1156 2.00000
89 -13.6005 2.00000
90 -13.5296 2.00000
91 -13.2147 2.00000
92 -13.0282 2.00000
93 -12.9297 2.00000
94 -12.8321 2.00000
95 -12.7520 2.00000
96 -12.7233 2.00000
97 -12.7148 2.00000
98 -12.6556 2.00000
99 -12.6038 2.00000
100 -12.5418 2.00000
101 -12.5043 2.00000
102 -12.4657 2.00000
103 -12.4411 2.00000
104 -12.4057 2.00000
105 -12.3841 2.00000
106 -12.3558 2.00000
107 -12.3220 2.00000
108 -12.2954 2.00000
109 -12.2729 2.00000
110 -12.2523 2.00000
111 -12.2087 2.00000
112 -12.2037 2.00000
113 -12.1748 2.00000
114 -12.1225 2.00000
115 -12.1187 2.00000
116 -12.0893 2.00000
117 -12.0851 2.00000
118 -12.0448 2.00000
119 -12.0257 2.00000
120 -11.9766 2.00000
121 -11.9609 2.00000
122 -11.9259 2.00000
123 -11.8973 2.00000
124 -11.8893 2.00000
125 -11.8691 2.00000
126 -11.8469 2.00000
127 -11.8215 2.00000
128 -11.8134 2.00000
129 -11.8048 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
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------