element(s):
['Si']
AFLOW prototype label:
A_cI82_217_acgh
Parameter names:
['a', 'x2', 'x3', 'z3', 'x4', 'y4', 'z4']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
1
Parameter values for parameter set 0:
['12.484', '0.60872638', '0.067937819', '0.29127613', '0.022996208', '0.36892608', '0.23626523']
model name:
Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000
==== Building ASE atoms object with: ====
representative atom symbols = ['Si', 'Si', 'Si', 'Si']
representative atom coordinates = [[0. 0. 0. ]
[0.10872638 0.10872638 0.10872638]
[0.06793782 0.06793782 0.29127613]
[0.52299621 0.86892608 0.73626523]]
spacegroup = 217
cell = [[12.484, 0, 0], [0, 12.484, 0], [0, 0, 12.484]]
=========================================
Step Time Energy fmax
BFGS: 0 16:31:14 274.700901 4.220791
BFGS: 1 16:31:15 273.851522 4.208311
BFGS: 2 16:31:15 273.022561 4.195922
BFGS: 3 16:31:16 272.211639 4.183614
BFGS: 4 16:31:16 271.416802 4.171381
BFGS: 5 16:31:17 270.636389 4.159663
BFGS: 6 16:31:17 269.868971 4.148016
BFGS: 7 16:31:17 269.113382 4.136433
BFGS: 8 16:31:18 268.368625 4.124909
BFGS: 9 16:31:18 267.633838 4.113443
BFGS: 10 16:31:19 266.908269 4.102029
BFGS: 11 16:31:19 266.191259 4.090763
BFGS: 12 16:31:20 265.482148 4.079929
BFGS: 13 16:31:20 264.780344 4.069145
BFGS: 14 16:31:20 264.085377 4.058408
BFGS: 15 16:31:21 263.396829 4.047717
BFGS: 16 16:31:21 262.714323 4.037069
BFGS: 17 16:31:21 262.037517 4.026461
BFGS: 18 16:31:21 261.366100 4.015892
BFGS: 19 16:31:22 260.699789 4.005360
BFGS: 20 16:31:22 260.038326 3.994863
BFGS: 21 16:31:23 259.381472 3.984400
BFGS: 22 16:31:23 258.729008 3.973969
BFGS: 23 16:31:23 258.080729 3.963570
BFGS: 24 16:31:24 257.436449 3.953201
BFGS: 25 16:31:24 256.795991 3.942861
BFGS: 26 16:31:24 256.159193 3.932550
BFGS: 27 16:31:24 255.525903 3.922265
BFGS: 28 16:31:25 254.895978 3.912007
BFGS: 29 16:31:25 254.269285 3.901774
BFGS: 30 16:31:25 253.645700 3.891566
BFGS: 31 16:31:26 253.025104 3.881382
BFGS: 32 16:31:26 252.407386 3.871221
BFGS: 33 16:31:26 251.792444 3.861083
BFGS: 34 16:31:27 251.180178 3.850966
BFGS: 35 16:31:27 250.570494 3.840949
BFGS: 36 16:31:27 249.963259 3.831277
BFGS: 37 16:31:27 249.358376 3.821623
BFGS: 38 16:31:27 248.755768 3.811988
BFGS: 39 16:31:28 248.155327 3.802745
BFGS: 40 16:31:28 247.556871 3.793680
BFGS: 41 16:31:28 246.960323 3.784627
BFGS: 42 16:31:28 246.365627 3.775585
BFGS: 43 16:31:28 245.772729 3.766555
BFGS: 44 16:31:29 245.181575 3.757535
BFGS: 45 16:31:29 244.592116 3.748526
BFGS: 46 16:31:29 244.004304 3.739527
BFGS: 47 16:31:29 243.418093 3.730539
BFGS: 48 16:31:29 242.833439 3.721561
BFGS: 49 16:31:30 242.250299 3.712593
BFGS: 50 16:31:30 241.668633 3.703635
BFGS: 51 16:31:30 241.088402 3.694686
BFGS: 52 16:31:30 240.509569 3.685747
BFGS: 53 16:31:30 239.932096 3.676817
BFGS: 54 16:31:30 239.355949 3.667897
BFGS: 55 16:31:30 238.781094 3.658985
BFGS: 56 16:31:31 238.207498 3.650082
BFGS: 57 16:31:31 237.635129 3.641187
BFGS: 58 16:31:31 237.063958 3.632301
BFGS: 59 16:31:31 236.493953 3.623423
BFGS: 60 16:31:31 235.925087 3.614571
BFGS: 61 16:31:31 235.357325 3.605853
BFGS: 62 16:31:31 234.790641 3.597144
BFGS: 63 16:31:31 234.225008 3.588443
BFGS: 64 16:31:31 233.660400 3.579750
BFGS: 65 16:31:32 233.096791 3.571065
BFGS: 66 16:31:32 232.534158 3.562387
BFGS: 67 16:31:32 231.972475 3.553717
BFGS: 68 16:31:32 231.411718 3.545054
BFGS: 69 16:31:32 230.851866 3.536399
BFGS: 70 16:31:32 230.292895 3.527750
BFGS: 71 16:31:32 229.734783 3.519107
BFGS: 72 16:31:32 229.177460 3.510912
BFGS: 73 16:31:32 228.620776 3.502763
BFGS: 74 16:31:33 228.064697 3.494624
BFGS: 75 16:31:33 227.509196 3.486494
BFGS: 76 16:31:33 226.954247 3.478373
BFGS: 77 16:31:33 226.399826 3.470261
BFGS: 78 16:31:33 225.845905 3.462158
BFGS: 79 16:31:33 225.292461 3.454063
BFGS: 80 16:31:33 224.739469 3.445975
BFGS: 81 16:31:33 224.186905 3.437895
BFGS: 82 16:31:33 223.634745 3.429822
BFGS: 83 16:31:33 223.082966 3.421756
BFGS: 84 16:31:33 222.531544 3.413697
BFGS: 85 16:31:34 221.980457 3.405643
BFGS: 86 16:31:34 221.429683 3.397596
BFGS: 87 16:31:34 220.879200 3.389554
BFGS: 88 16:31:34 220.328986 3.381518
BFGS: 89 16:31:34 219.779020 3.373486
BFGS: 90 16:31:34 219.229283 3.365460
BFGS: 91 16:31:34 218.679752 3.357437
BFGS: 92 16:31:34 218.130409 3.349419
BFGS: 93 16:31:34 217.581234 3.341405
BFGS: 94 16:31:34 217.032208 3.333394
BFGS: 95 16:31:34 216.483312 3.325386
BFGS: 96 16:31:35 215.934529 3.317382
BFGS: 97 16:31:35 215.385840 3.309380
BFGS: 98 16:31:35 214.837229 3.301380
BFGS: 99 16:31:35 214.288678 3.293382
BFGS: 100 16:31:35 213.740172 3.285387
BFGS: 101 16:31:35 213.191696 3.277393
BFGS: 102 16:31:35 212.643232 3.269400
BFGS: 103 16:31:35 212.094769 3.261409
BFGS: 104 16:31:35 211.546290 3.253418
BFGS: 105 16:31:35 210.997783 3.245428
BFGS: 106 16:31:35 210.449234 3.237438
BFGS: 107 16:31:36 209.900631 3.229448
BFGS: 108 16:31:36 209.351963 3.221458
BFGS: 109 16:31:36 208.803218 3.213468
BFGS: 110 16:31:36 208.254385 3.205477
BFGS: 111 16:31:36 207.705455 3.197485
BFGS: 112 16:31:36 207.156417 3.189492
BFGS: 113 16:31:36 206.607264 3.181499
BFGS: 114 16:31:36 206.057986 3.173503
BFGS: 115 16:31:36 205.508576 3.165506
BFGS: 116 16:31:36 204.959027 3.157507
BFGS: 117 16:31:36 204.409333 3.149506
BFGS: 118 16:31:36 203.859487 3.141503
BFGS: 119 16:31:37 203.309485 3.133498
BFGS: 120 16:31:37 202.759321 3.125490
BFGS: 121 16:31:37 202.208993 3.117479
BFGS: 122 16:31:37 201.658495 3.109466
BFGS: 123 16:31:37 201.107825 3.101449
BFGS: 124 16:31:37 200.556982 3.093430
BFGS: 125 16:31:37 200.005962 3.085407
BFGS: 126 16:31:37 199.454765 3.077380
BFGS: 127 16:31:37 198.903391 3.069350
BFGS: 128 16:31:37 198.351839 3.061317
BFGS: 129 16:31:37 197.800109 3.053279
BFGS: 130 16:31:38 197.248204 3.045238
BFGS: 131 16:31:38 196.696123 3.037193
BFGS: 132 16:31:38 196.143869 3.029143
BFGS: 133 16:31:38 195.591445 3.021090
BFGS: 134 16:31:38 195.038854 3.013032
BFGS: 135 16:31:38 194.486099 3.004969
BFGS: 136 16:31:38 193.933185 2.996902
BFGS: 137 16:31:38 193.380115 2.988831
BFGS: 138 16:31:38 192.826895 2.980755
BFGS: 139 16:31:38 192.273530 2.972674
BFGS: 140 16:31:39 191.720026 2.964589
BFGS: 141 16:31:39 191.166390 2.956499
BFGS: 142 16:31:39 190.612629 2.948404
BFGS: 143 16:31:39 190.058749 2.940304
BFGS: 144 16:31:39 189.504759 2.932199
BFGS: 145 16:31:39 188.950667 2.924089
BFGS: 146 16:31:39 188.396481 2.915974
BFGS: 147 16:31:39 187.842211 2.907854
BFGS: 148 16:31:39 187.287865 2.899729
BFGS: 149 16:31:39 186.733456 2.891599
BFGS: 150 16:31:40 186.178991 2.883463
BFGS: 151 16:31:40 185.624484 2.875323
BFGS: 152 16:31:40 185.069944 2.867178
BFGS: 153 16:31:40 184.515384 2.859027
BFGS: 154 16:31:40 183.960815 2.850871
BFGS: 155 16:31:40 183.406252 2.842710
BFGS: 156 16:31:40 182.851706 2.834544
BFGS: 157 16:31:40 182.297191 2.826373
BFGS: 158 16:31:40 181.742721 2.818197
BFGS: 159 16:31:40 181.188311 2.810016
BFGS: 160 16:31:41 180.633976 2.801830
BFGS: 161 16:31:41 180.079731 2.793639
BFGS: 162 16:31:41 179.525533 2.785905
BFGS: 163 16:31:41 178.971292 2.778248
BFGS: 164 16:31:41 178.417021 2.770585
BFGS: 165 16:31:41 177.862735 2.762915
BFGS: 166 16:31:41 177.308453 2.755316
BFGS: 167 16:31:41 176.754235 2.747911
BFGS: 168 16:31:41 176.200146 2.740501
BFGS: 169 16:31:41 175.646202 2.733085
BFGS: 170 16:31:41 175.092425 2.725664
BFGS: 171 16:31:42 174.538832 2.718237
BFGS: 172 16:31:42 173.985443 2.710806
BFGS: 173 16:31:42 173.432280 2.703370
BFGS: 174 16:31:42 172.879362 2.695929
BFGS: 175 16:31:42 172.326712 2.688483
BFGS: 176 16:31:42 171.774350 2.681032
BFGS: 177 16:31:42 171.222300 2.673576
BFGS: 178 16:31:42 170.670583 2.666116
BFGS: 179 16:31:42 170.119224 2.658651
BFGS: 180 16:31:42 169.568245 2.651182
BFGS: 181 16:31:42 169.017670 2.643709
BFGS: 182 16:31:43 168.467525 2.636231
BFGS: 183 16:31:43 167.917833 2.628750
BFGS: 184 16:31:43 167.368620 2.621264
BFGS: 185 16:31:43 166.819911 2.613774
BFGS: 186 16:31:43 166.271733 2.606281
BFGS: 187 16:31:43 165.724112 2.598784
BFGS: 188 16:31:43 165.177083 2.591452
BFGS: 189 16:31:43 164.630836 2.584532
BFGS: 190 16:31:43 164.085522 2.577611
BFGS: 191 16:31:43 163.541170 2.570689
BFGS: 192 16:31:44 162.997807 2.563767
BFGS: 193 16:31:44 162.455461 2.556845
BFGS: 194 16:31:44 161.914160 2.549922
BFGS: 195 16:31:44 161.373933 2.542998
BFGS: 196 16:31:44 160.834808 2.536075
BFGS: 197 16:31:44 160.296814 2.529151
BFGS: 198 16:31:44 159.759978 2.522227
BFGS: 199 16:31:44 159.224330 2.515304
BFGS: 200 16:31:44 158.689898 2.508381
BFGS: 201 16:31:44 158.156710 2.501458
BFGS: 202 16:31:45 157.624794 2.494536
BFGS: 203 16:31:45 157.094180 2.487615
BFGS: 204 16:31:45 156.564896 2.480694
BFGS: 205 16:31:45 156.036969 2.473775
BFGS: 206 16:31:45 155.510428 2.466857
BFGS: 207 16:31:45 154.985302 2.459939
BFGS: 208 16:31:45 154.461617 2.453024
BFGS: 209 16:31:45 153.939403 2.446110
BFGS: 210 16:31:45 153.418687 2.439197
BFGS: 211 16:31:45 152.899496 2.432287
BFGS: 212 16:31:45 152.381857 2.425378
BFGS: 213 16:31:46 151.865799 2.418472
BFGS: 214 16:31:46 151.351348 2.411568
BFGS: 215 16:31:46 150.838531 2.404666
BFGS: 216 16:31:46 150.327374 2.397767
BFGS: 217 16:31:46 149.817904 2.390871
BFGS: 218 16:31:46 149.310147 2.383978
BFGS: 219 16:31:46 148.804129 2.377088
BFGS: 220 16:31:46 148.299875 2.370202
BFGS: 221 16:31:46 147.797410 2.363318
BFGS: 222 16:31:46 147.296760 2.356439
BFGS: 223 16:31:46 146.797949 2.349563
BFGS: 224 16:31:47 146.301001 2.342692
BFGS: 225 16:31:47 145.805940 2.335824
BFGS: 226 16:31:47 145.312790 2.328961
BFGS: 227 16:31:47 144.821574 2.322102
BFGS: 228 16:31:47 144.332314 2.315248
BFGS: 229 16:31:47 143.845034 2.308399
BFGS: 230 16:31:47 143.359755 2.301555
BFGS: 231 16:31:47 142.876498 2.294716
BFGS: 232 16:31:47 142.395285 2.287882
BFGS: 233 16:31:47 141.916137 2.281054
BFGS: 234 16:31:47 141.439073 2.274232
BFGS: 235 16:31:48 140.964114 2.267415
BFGS: 236 16:31:48 140.491279 2.260605
BFGS: 237 16:31:48 140.020586 2.253801
BFGS: 238 16:31:48 139.552055 2.247003
BFGS: 239 16:31:48 139.085702 2.240212
BFGS: 240 16:31:48 138.621546 2.233428
BFGS: 241 16:31:48 138.159603 2.226651
BFGS: 242 16:31:48 137.699889 2.219880
BFGS: 243 16:31:48 137.242420 2.213117
BFGS: 244 16:31:48 136.787212 2.206362
BFGS: 245 16:31:48 136.334279 2.199614
BFGS: 246 16:31:49 135.883635 2.192874
BFGS: 247 16:31:49 135.435294 2.186142
BFGS: 248 16:31:49 134.989270 2.179418
BFGS: 249 16:31:49 134.545574 2.172702
BFGS: 250 16:31:49 134.104218 2.165995
BFGS: 251 16:31:49 133.665191 2.159497
BFGS: 252 16:31:49 133.228447 2.153050
BFGS: 253 16:31:49 132.793994 2.146612
BFGS: 254 16:31:49 132.361842 2.140184
BFGS: 255 16:31:49 131.932003 2.133766
BFGS: 256 16:31:50 131.504484 2.127357
BFGS: 257 16:31:50 131.079291 2.121084
BFGS: 258 16:31:50 130.656372 2.115094
BFGS: 259 16:31:50 130.235735 2.109109
BFGS: 260 16:31:50 129.817387 2.103131
BFGS: 261 16:31:50 129.401339 2.097158
BFGS: 262 16:31:50 128.987598 2.091192
BFGS: 263 16:31:50 128.576172 2.085232
BFGS: 264 16:31:50 128.167068 2.079323
BFGS: 265 16:31:50 127.760200 2.073723
BFGS: 266 16:31:50 127.355517 2.068129
BFGS: 267 16:31:50 126.953024 2.062541
BFGS: 268 16:31:51 126.552728 2.056959
BFGS: 269 16:31:51 126.154634 2.051383
BFGS: 270 16:31:51 125.758749 2.045813
BFGS: 271 16:31:51 125.365077 2.040249
BFGS: 272 16:31:51 124.973622 2.034691
BFGS: 273 16:31:51 124.584388 2.029140
BFGS: 274 16:31:51 124.197377 2.023596
BFGS: 275 16:31:51 123.812593 2.018058
BFGS: 276 16:31:51 123.430038 2.012527
BFGS: 277 16:31:52 123.049712 2.007003
BFGS: 278 16:31:52 122.671618 2.001487
BFGS: 279 16:31:52 122.295755 1.995977
BFGS: 280 16:31:52 121.922122 1.990475
BFGS: 281 16:31:52 121.550720 1.984981
BFGS: 282 16:31:52 121.181547 1.979494
BFGS: 283 16:31:52 120.814601 1.974015
BFGS: 284 16:31:52 120.449880 1.968543
BFGS: 285 16:31:52 120.087381 1.963080
BFGS: 286 16:31:53 119.727101 1.957625
BFGS: 287 16:31:53 119.369035 1.952178
BFGS: 288 16:31:53 119.013179 1.946739
BFGS: 289 16:31:53 118.659528 1.941309
BFGS: 290 16:31:53 118.308077 1.935887
BFGS: 291 16:31:53 117.958820 1.930474
BFGS: 292 16:31:53 117.611750 1.925069
BFGS: 293 16:31:53 117.266861 1.919674
BFGS: 294 16:31:53 116.924145 1.914287
BFGS: 295 16:31:53 116.583595 1.908910
BFGS: 296 16:31:54 116.245202 1.903541
BFGS: 297 16:31:54 115.908958 1.898182
BFGS: 298 16:31:54 115.574853 1.892832
BFGS: 299 16:31:54 115.242879 1.887492
BFGS: 300 16:31:54 114.913025 1.882161
BFGS: 301 16:31:54 114.585281 1.876839
BFGS: 302 16:31:54 114.259637 1.871528
BFGS: 303 16:31:54 113.936081 1.866226
BFGS: 304 16:31:54 113.614600 1.861012
BFGS: 305 16:31:54 113.295082 1.856243
BFGS: 306 16:31:54 112.977478 1.851481
BFGS: 307 16:31:54 112.661777 1.846724
BFGS: 308 16:31:55 112.347970 1.841975
BFGS: 309 16:31:55 112.036048 1.837232
BFGS: 310 16:31:55 111.726000 1.832495
BFGS: 311 16:31:55 111.417815 1.827766
BFGS: 312 16:31:55 111.111483 1.823043
BFGS: 313 16:31:55 110.806993 1.818327
BFGS: 314 16:31:55 110.504334 1.813618
BFGS: 315 16:31:55 110.203493 1.808916
BFGS: 316 16:31:55 109.904460 1.804222
BFGS: 317 16:31:55 109.607222 1.799534
BFGS: 318 16:31:55 109.311767 1.794853
BFGS: 319 16:31:56 109.018082 1.790180
BFGS: 320 16:31:56 108.726156 1.785514
BFGS: 321 16:31:56 108.435935 1.781103
BFGS: 322 16:31:56 108.147344 1.776721
BFGS: 323 16:31:56 107.860369 1.772345
BFGS: 324 16:31:56 107.575001 1.767975
BFGS: 325 16:31:56 107.291229 1.763612
BFGS: 326 16:31:56 107.009040 1.759256
BFGS: 327 16:31:56 106.728426 1.754967
BFGS: 328 16:31:56 106.449388 1.750794
BFGS: 329 16:31:57 106.171918 1.746625
BFGS: 330 16:31:57 105.896003 1.742461
BFGS: 331 16:31:57 105.621630 1.738300
BFGS: 332 16:31:57 105.348785 1.734145
BFGS: 333 16:31:57 105.077455 1.729994
BFGS: 334 16:31:57 104.807627 1.725847
BFGS: 335 16:31:57 104.539288 1.721704
BFGS: 336 16:31:57 104.272406 1.717733
BFGS: 337 16:31:57 104.006897 1.713862
BFGS: 338 16:31:57 103.742741 1.709996
BFGS: 339 16:31:57 103.479928 1.706134
BFGS: 340 16:31:57 103.218444 1.702276
BFGS: 341 16:31:58 102.958279 1.698422
BFGS: 342 16:31:58 102.699421 1.694572
BFGS: 343 16:31:58 102.441859 1.690727
BFGS: 344 16:31:58 102.185582 1.686886
BFGS: 345 16:31:58 101.930578 1.683049
BFGS: 346 16:31:58 101.676836 1.679216
BFGS: 347 16:31:58 101.424344 1.675387
BFGS: 348 16:31:58 101.173092 1.671562
BFGS: 349 16:31:58 100.923069 1.667742
BFGS: 350 16:31:58 100.674262 1.663925
BFGS: 351 16:31:58 100.426662 1.660113
BFGS: 352 16:31:58 100.180256 1.656304
BFGS: 353 16:31:59 99.935035 1.652500
BFGS: 354 16:31:59 99.690987 1.648700
BFGS: 355 16:31:59 99.448101 1.644903
BFGS: 356 16:31:59 99.206366 1.641111
BFGS: 357 16:31:59 98.965772 1.637323
BFGS: 358 16:31:59 98.726309 1.633539
BFGS: 359 16:31:59 98.487964 1.629758
BFGS: 360 16:31:59 98.250729 1.625982
BFGS: 361 16:31:59 98.014592 1.622209
BFGS: 362 16:31:59 97.779543 1.618441
BFGS: 363 16:31:59 97.545571 1.614676
BFGS: 364 16:32:00 97.312667 1.610916
BFGS: 365 16:32:00 97.080821 1.607159
BFGS: 366 16:32:00 96.850021 1.603406
BFGS: 367 16:32:00 96.620259 1.599657
BFGS: 368 16:32:00 96.391524 1.595912
BFGS: 369 16:32:00 96.163806 1.592171
BFGS: 370 16:32:00 95.937096 1.588433
BFGS: 371 16:32:00 95.711383 1.584700
BFGS: 372 16:32:01 95.486659 1.580970
BFGS: 373 16:32:01 95.262913 1.577244
BFGS: 374 16:32:01 95.040137 1.573522
BFGS: 375 16:32:01 94.818321 1.569804
BFGS: 376 16:32:01 94.597455 1.566089
BFGS: 377 16:32:01 94.377531 1.562378
BFGS: 378 16:32:01 94.158539 1.558671
BFGS: 379 16:32:01 93.940470 1.554968
BFGS: 380 16:32:01 93.723316 1.551269
BFGS: 381 16:32:02 93.507068 1.547573
BFGS: 382 16:32:02 93.291716 1.543881
BFGS: 383 16:32:02 93.077253 1.540192
BFGS: 384 16:32:02 92.863669 1.536508
BFGS: 385 16:32:02 92.650957 1.532827
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BFGS: 1935 16:34:44 0.270869 0.034103
BFGS: 1936 16:34:44 0.267000 0.033852
BFGS: 1937 16:34:44 0.263161 0.033600
BFGS: 1938 16:34:44 0.259349 0.033349
BFGS: 1939 16:34:44 0.255567 0.033098
BFGS: 1940 16:34:44 0.251813 0.032848
BFGS: 1941 16:34:44 0.248088 0.032597
BFGS: 1942 16:34:44 0.244392 0.032347
BFGS: 1943 16:34:44 0.240724 0.032097
BFGS: 1944 16:34:44 0.237084 0.031847
BFGS: 1945 16:34:44 0.233473 0.031597
BFGS: 1946 16:34:45 0.229891 0.031347
BFGS: 1947 16:34:45 0.226337 0.031098
BFGS: 1948 16:34:45 0.222812 0.030849
BFGS: 1949 16:34:45 0.219315 0.030600
BFGS: 1950 16:34:45 0.215847 0.030351
BFGS: 1951 16:34:45 0.212407 0.030102
BFGS: 1952 16:34:45 0.208995 0.029854
BFGS: 1953 16:34:45 0.205612 0.029606
BFGS: 1954 16:34:45 0.202258 0.029357
BFGS: 1955 16:34:45 0.198931 0.029110
BFGS: 1956 16:34:45 0.195633 0.028862
BFGS: 1957 16:34:45 0.192364 0.028614
BFGS: 1958 16:34:45 0.189122 0.028367
BFGS: 1959 16:34:45 0.185909 0.028119
BFGS: 1960 16:34:45 0.182724 0.027872
BFGS: 1961 16:34:46 0.179568 0.027625
BFGS: 1962 16:34:46 0.176439 0.027379
BFGS: 1963 16:34:46 0.173339 0.027132
BFGS: 1964 16:34:46 0.170267 0.026886
BFGS: 1965 16:34:46 0.167224 0.026639
BFGS: 1966 16:34:46 0.164208 0.026393
BFGS: 1967 16:34:46 0.161221 0.026147
BFGS: 1968 16:34:46 0.158261 0.025901
BFGS: 1969 16:34:46 0.155330 0.025656
BFGS: 1970 16:34:46 0.152427 0.025410
BFGS: 1971 16:34:46 0.149552 0.025165
BFGS: 1972 16:34:46 0.146705 0.024920
BFGS: 1973 16:34:46 0.143885 0.024675
BFGS: 1974 16:34:46 0.141094 0.024430
BFGS: 1975 16:34:46 0.138331 0.024185
BFGS: 1976 16:34:46 0.135596 0.023941
BFGS: 1977 16:34:46 0.132889 0.023696
BFGS: 1978 16:34:46 0.130210 0.023452
BFGS: 1979 16:34:47 0.127558 0.023208
BFGS: 1980 16:34:47 0.124935 0.022964
BFGS: 1981 16:34:47 0.122339 0.022720
BFGS: 1982 16:34:47 0.119772 0.022476
BFGS: 1983 16:34:47 0.117232 0.022233
BFGS: 1984 16:34:47 0.114720 0.021989
BFGS: 1985 16:34:47 0.112235 0.021746
BFGS: 1986 16:34:47 0.109779 0.021503
BFGS: 1987 16:34:47 0.107350 0.021260
BFGS: 1988 16:34:47 0.104949 0.021017
BFGS: 1989 16:34:47 0.102576 0.020774
BFGS: 1990 16:34:48 0.100230 0.020532
BFGS: 1991 16:34:48 0.097912 0.020290
BFGS: 1992 16:34:48 0.095622 0.020047
BFGS: 1993 16:34:48 0.093359 0.019805
BFGS: 1994 16:34:48 0.091124 0.019563
BFGS: 1995 16:34:48 0.088917 0.019321
BFGS: 1996 16:34:48 0.086737 0.019080
BFGS: 1997 16:34:48 0.084585 0.018838
BFGS: 1998 16:34:48 0.082460 0.018596
BFGS: 1999 16:34:48 0.080363 0.018355
BFGS: 2000 16:34:48 0.078293 0.018114
BFGS: 2001 16:34:49 0.076251 0.017873
BFGS: 2002 16:34:49 0.074236 0.017632
BFGS: 2003 16:34:49 0.072249 0.017391
BFGS: 2004 16:34:49 0.070289 0.017151
BFGS: 2005 16:34:49 0.068356 0.016910
BFGS: 2006 16:34:49 0.066451 0.016670
BFGS: 2007 16:34:49 0.064573 0.016429
BFGS: 2008 16:34:49 0.062723 0.016189
BFGS: 2009 16:34:49 0.060900 0.015949
BFGS: 2010 16:34:49 0.059104 0.015709
BFGS: 2011 16:34:50 0.057336 0.015470
BFGS: 2012 16:34:50 0.055595 0.015230
BFGS: 2013 16:34:50 0.053881 0.014990
BFGS: 2014 16:34:50 0.052194 0.014751
BFGS: 2015 16:34:50 0.050535 0.014512
BFGS: 2016 16:34:50 0.048903 0.014273
BFGS: 2017 16:34:50 0.047297 0.014034
BFGS: 2018 16:34:51 0.045720 0.013795
BFGS: 2019 16:34:51 0.044169 0.013556
BFGS: 2020 16:34:51 0.042645 0.013318
BFGS: 2021 16:34:51 0.041149 0.013079
BFGS: 2022 16:34:51 0.039679 0.012841
BFGS: 2023 16:34:51 0.038237 0.012602
BFGS: 2024 16:34:51 0.036821 0.012364
BFGS: 2025 16:34:51 0.035433 0.012126
BFGS: 2026 16:34:51 0.034072 0.011889
BFGS: 2027 16:34:51 0.032738 0.011651
BFGS: 2028 16:34:51 0.031430 0.011413
BFGS: 2029 16:34:51 0.030150 0.011176
BFGS: 2030 16:34:51 0.028896 0.010938
BFGS: 2031 16:34:52 0.027670 0.010701
BFGS: 2032 16:34:52 0.026470 0.010464
BFGS: 2033 16:34:52 0.025297 0.010227
BFGS: 2034 16:34:52 0.024151 0.009990
BFGS: 2035 16:34:52 0.023032 0.009754
BFGS: 2036 16:34:52 0.021940 0.009517
BFGS: 2037 16:34:52 0.020874 0.009281
BFGS: 2038 16:34:52 0.019835 0.009044
BFGS: 2039 16:34:52 0.018823 0.008808
BFGS: 2040 16:34:52 0.017838 0.008572
BFGS: 2041 16:34:52 0.016880 0.008336
BFGS: 2042 16:34:52 0.015948 0.008100
BFGS: 2043 16:34:52 0.015043 0.007865
BFGS: 2044 16:34:52 0.014164 0.007629
BFGS: 2045 16:34:52 0.013312 0.007394
BFGS: 2046 16:34:52 0.012487 0.007159
BFGS: 2047 16:34:52 0.011688 0.006923
BFGS: 2048 16:34:52 0.010916 0.006689
BFGS: 2049 16:34:52 0.010171 0.006454
BFGS: 2050 16:34:52 0.009452 0.006219
BFGS: 2051 16:34:52 0.008759 0.005985
BFGS: 2052 16:34:52 0.008094 0.005750
BFGS: 2053 16:34:52 0.007454 0.005516
BFGS: 2054 16:34:52 0.006841 0.005282
BFGS: 2055 16:34:52 0.006255 0.005049
BFGS: 2056 16:34:52 0.005695 0.004815
BFGS: 2057 16:34:53 0.005161 0.004582
BFGS: 2058 16:34:53 0.004654 0.004348
BFGS: 2059 16:34:53 0.004173 0.004116
BFGS: 2060 16:34:53 0.003718 0.003883
BFGS: 2061 16:34:53 0.003290 0.003651
BFGS: 2062 16:34:53 0.002888 0.003418
BFGS: 2063 16:34:53 0.002512 0.003187
BFGS: 2064 16:34:53 0.002163 0.002955
BFGS: 2065 16:34:53 0.001840 0.002725
BFGS: 2066 16:34:53 0.001543 0.002494
BFGS: 2067 16:34:53 0.001272 0.002265
BFGS: 2068 16:34:53 0.001028 0.002036
BFGS: 2069 16:34:53 0.000809 0.001808
BFGS: 2070 16:34:53 0.000617 0.001582
BFGS: 2071 16:34:53 0.000451 0.001358
BFGS: 2072 16:34:53 0.000312 0.001138
BFGS: 2073 16:34:53 0.000198 0.000923
BFGS: 2074 16:34:53 0.000110 0.000718
BFGS: 2075 16:34:53 0.000049 0.000535
BFGS: 2076 16:34:53 0.000013 0.000403
BFGS: 2077 16:34:53 0.000001 0.000152
BFGS: 2078 16:34:53 0.000000 0.000141
BFGS: 2079 16:34:53 0.000000 0.000107
BFGS: 2080 16:34:53 0.000000 0.000040
BFGS: 2081 16:34:53 0.000000 0.000000
Minimization converged after 2081 steps.
Maximum force component: 1.7818472475285857e-09 eV/Angstrom
Maximum stress component: 2.4462942916834443e-12 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si']
basis = [[0. 0. 0. ]
[0.5 0.5 0.5 ]
[0.1922026 0.1922026 0.1922026 ]
[0.8077974 0.8077974 0.1922026 ]
[0.8077974 0.1922026 0.8077974 ]
[0.1922026 0.8077974 0.8077974 ]
[0.6922026 0.6922026 0.6922026 ]
[0.3077974 0.3077974 0.6922026 ]
[0.3077974 0.6922026 0.3077974 ]
[0.6922026 0.3077974 0.3077974 ]
[0.06871495 0.06871495 0.4312776 ]
[0.93128505 0.93128505 0.4312776 ]
[0.93128505 0.06871495 0.5687224 ]
[0.06871495 0.93128505 0.5687224 ]
[0.4312776 0.06871495 0.06871495]
[0.4312776 0.93128505 0.93128505]
[0.5687224 0.93128505 0.06871495]
[0.5687224 0.06871495 0.93128505]
[0.06871495 0.4312776 0.06871495]
[0.93128505 0.4312776 0.93128505]
[0.06871495 0.5687224 0.93128505]
[0.93128505 0.5687224 0.06871495]
[0.56871495 0.56871495 0.9312776 ]
[0.43128505 0.43128505 0.9312776 ]
[0.43128505 0.56871495 0.0687224 ]
[0.56871495 0.43128505 0.0687224 ]
[0.9312776 0.56871495 0.56871495]
[0.9312776 0.43128505 0.43128505]
[0.0687224 0.43128505 0.56871495]
[0.0687224 0.56871495 0.43128505]
[0.56871495 0.9312776 0.56871495]
[0.43128505 0.9312776 0.43128505]
[0.56871495 0.0687224 0.43128505]
[0.43128505 0.0687224 0.56871495]
[0.3959098 0.90786479 0.74158581]
[0.6040902 0.09213521 0.74158581]
[0.6040902 0.90786479 0.25841419]
[0.3959098 0.09213521 0.25841419]
[0.74158581 0.3959098 0.90786479]
[0.74158581 0.6040902 0.09213521]
[0.25841419 0.6040902 0.90786479]
[0.25841419 0.3959098 0.09213521]
[0.90786479 0.74158581 0.3959098 ]
[0.09213521 0.74158581 0.6040902 ]
[0.90786479 0.25841419 0.6040902 ]
[0.09213521 0.25841419 0.3959098 ]
[0.90786479 0.3959098 0.74158581]
[0.09213521 0.6040902 0.74158581]
[0.90786479 0.6040902 0.25841419]
[0.09213521 0.3959098 0.25841419]
[0.3959098 0.74158581 0.90786479]
[0.6040902 0.74158581 0.09213521]
[0.6040902 0.25841419 0.90786479]
[0.3959098 0.25841419 0.09213521]
[0.74158581 0.90786479 0.3959098 ]
[0.74158581 0.09213521 0.6040902 ]
[0.25841419 0.90786479 0.6040902 ]
[0.25841419 0.09213521 0.3959098 ]
[0.8959098 0.40786479 0.24158581]
[0.1040902 0.59213521 0.24158581]
[0.1040902 0.40786479 0.75841419]
[0.8959098 0.59213521 0.75841419]
[0.24158581 0.8959098 0.40786479]
[0.24158581 0.1040902 0.59213521]
[0.75841419 0.1040902 0.40786479]
[0.75841419 0.8959098 0.59213521]
[0.40786479 0.24158581 0.8959098 ]
[0.59213521 0.24158581 0.1040902 ]
[0.40786479 0.75841419 0.1040902 ]
[0.59213521 0.75841419 0.8959098 ]
[0.40786479 0.8959098 0.24158581]
[0.59213521 0.1040902 0.24158581]
[0.40786479 0.1040902 0.75841419]
[0.59213521 0.8959098 0.75841419]
[0.8959098 0.24158581 0.40786479]
[0.1040902 0.24158581 0.59213521]
[0.1040902 0.75841419 0.40786479]
[0.8959098 0.75841419 0.59213521]
[0.24158581 0.40786479 0.8959098 ]
[0.24158581 0.59213521 0.1040902 ]
[0.75841419 0.40786479 0.1040902 ]
[0.75841419 0.59213521 0.8959098 ]]
cellpar = Cell([[28.298699065185374, -1.3131674613290242e-32, 8.145047660368824e-32], [9.153899219073973e-32, 28.298699065185374, -1.9541273790621928e-17], [-8.157304792443668e-32, -1.954127379062145e-17, 28.298699065185374]])
forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 1.78184725e-09 1.78184725e-09 -1.23042988e-27]
[-1.78184725e-09 -1.78184725e-09 1.23042988e-27]
[-1.78184725e-09 1.78184725e-09 -1.23042988e-27]
[ 1.78184725e-09 -1.78184725e-09 1.23042988e-27]
[-2.75637420e-42 1.78184725e-09 1.78184725e-09]
[ 2.75637420e-42 -1.78184725e-09 -1.78184725e-09]
[-9.22124965e-42 -1.78184725e-09 1.78184725e-09]
[ 9.22124965e-42 1.78184725e-09 -1.78184725e-09]
[ 1.78184725e-09 -1.23042988e-27 1.78184725e-09]
[-1.78184725e-09 1.23042988e-27 -1.78184725e-09]
[ 1.78184725e-09 1.23042988e-27 -1.78184725e-09]
[-1.78184725e-09 -1.23042988e-27 1.78184725e-09]
[ 1.78184725e-09 1.78184725e-09 -1.23042988e-27]
[-1.78184725e-09 -1.78184725e-09 1.23042988e-27]
[-1.78184725e-09 1.78184725e-09 -1.23042988e-27]
[ 1.78184725e-09 -1.78184725e-09 1.23042988e-27]
[-6.14026101e-42 1.78184725e-09 1.78184725e-09]
[ 6.14026101e-42 -1.78184725e-09 -1.78184725e-09]
[-8.20013537e-42 -1.78184725e-09 1.78184725e-09]
[ 8.20013537e-42 1.78184725e-09 -1.78184725e-09]
[ 1.78184725e-09 -1.23042988e-27 1.78184725e-09]
[-1.78184725e-09 1.23042988e-27 -1.78184725e-09]
[ 1.78184725e-09 1.23042988e-27 -1.78184725e-09]
[-1.78184725e-09 -1.23042988e-27 1.78184725e-09]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]
[ 0.00000000e+00 0.00000000e+00 0.00000000e+00]]
stress = [-2.44629429e-12 -2.44629429e-12 -2.44629429e-12 8.29164032e-31
-8.01652755e-38 6.40240023e-56]
energy per atom = 1.3539305178355567e-17
===============================================
Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0