element(s): ['Si'] AFLOW prototype label: A_oC92_63_ce2f2g3h Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'x6', 'y6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.8175', '0.76472127', '0.59618255', '0.14451121', '0.3989819', '0.75155355', '0.56020189', '0.57865634', '0.63103039', '0.61588756', '0.5449893', '0.92923425', '0.87216844', '0.11899988', '0.78738309', '0.44063684', '0.17613844', '0.62454305', '0.37329271', '0.3077052', '0.58172809', '0.44099105'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.14451121 0.25 ] [0.3989819 0. 0. ] [0. 0.75155355 0.56020189] [0. 0.57865634 0.63103039] [0.11588756 0.0449893 0.25 ] [0.42923425 0.37216844 0.25 ] [0.61899988 0.28738309 0.44063684] [0.67613844 0.12454305 0.37329271] [0.8077052 0.08172809 0.44099105]] spacegroup = 63 cell = [[16.8175, 0, 0], [0, 12.8607, 0], [0, 0, 10.0263]] ========================================= Step Time Energy fmax BFGS: 0 14:20:07 310.126148 4.2642 BFGS: 1 14:20:07 309.242446 4.2504 BFGS: 2 14:20:07 308.380152 4.2369 BFGS: 3 14:20:07 307.536860 4.2237 BFGS: 4 14:20:07 306.710536 4.2111 BFGS: 5 14:20:07 305.899296 4.1993 BFGS: 6 14:20:07 305.101620 4.1876 BFGS: 7 14:20:07 304.316304 4.1761 BFGS: 8 14:20:07 303.542290 4.1648 BFGS: 9 14:20:08 302.778543 4.1536 BFGS: 10 14:20:08 302.024232 4.1426 BFGS: 11 14:20:08 301.278594 4.1317 BFGS: 12 14:20:08 300.541009 4.1209 BFGS: 13 14:20:08 299.810902 4.1102 BFGS: 14 14:20:08 299.087783 4.0997 BFGS: 15 14:20:08 298.371196 4.0894 BFGS: 16 14:20:08 297.660697 4.0793 BFGS: 17 14:20:08 296.955932 4.0692 BFGS: 18 14:20:08 296.256598 4.0592 BFGS: 19 14:20:08 295.562403 4.0492 BFGS: 20 14:20:08 294.873038 4.0393 BFGS: 21 14:20:08 294.188259 4.0297 BFGS: 22 14:20:08 293.507835 4.0203 BFGS: 23 14:20:08 292.831580 4.0109 BFGS: 24 14:20:08 292.159319 4.0016 BFGS: 25 14:20:08 291.490893 3.9923 BFGS: 26 14:20:08 290.826127 3.9833 BFGS: 27 14:20:08 290.164805 3.9744 BFGS: 28 14:20:08 289.506788 3.9656 BFGS: 29 14:20:09 288.851962 3.9570 BFGS: 30 14:20:09 288.200237 3.9484 BFGS: 31 14:20:09 287.551517 3.9399 BFGS: 32 14:20:09 286.905696 3.9317 BFGS: 33 14:20:09 286.262677 3.9236 BFGS: 34 14:20:09 285.622385 3.9155 BFGS: 35 14:20:09 284.984744 3.9075 BFGS: 36 14:20:09 284.349685 3.8996 BFGS: 37 14:20:09 283.717142 3.8916 BFGS: 38 14:20:09 283.087046 3.8839 BFGS: 39 14:20:09 282.459337 3.8764 BFGS: 40 14:20:09 281.833965 3.8688 BFGS: 41 14:20:09 281.210879 3.8613 BFGS: 42 14:20:09 280.590030 3.8538 BFGS: 43 14:20:09 279.971367 3.8464 BFGS: 44 14:20:09 279.354843 3.8391 BFGS: 45 14:20:09 278.740414 3.8318 BFGS: 46 14:20:09 278.128031 3.8245 BFGS: 47 14:20:09 277.517651 3.8172 BFGS: 48 14:20:09 276.909233 3.8100 BFGS: 49 14:20:09 276.302740 3.8028 BFGS: 50 14:20:09 275.698136 3.7956 BFGS: 51 14:20:09 275.095385 3.7884 BFGS: 52 14:20:09 274.494453 3.7813 BFGS: 53 14:20:09 273.895307 3.7741 BFGS: 54 14:20:09 273.297915 3.7670 BFGS: 55 14:20:10 272.702244 3.7599 BFGS: 56 14:20:10 272.108265 3.7529 BFGS: 57 14:20:10 271.515944 3.7459 BFGS: 58 14:20:10 270.925250 3.7389 BFGS: 59 14:20:10 270.336156 3.7319 BFGS: 60 14:20:10 269.748634 3.7250 BFGS: 61 14:20:10 269.162658 3.7181 BFGS: 62 14:20:10 268.578200 3.7112 BFGS: 63 14:20:10 267.995233 3.7043 BFGS: 64 14:20:10 267.413728 3.6974 BFGS: 65 14:20:11 266.833659 3.6906 BFGS: 66 14:20:11 266.254999 3.6838 BFGS: 67 14:20:11 265.677704 3.6770 BFGS: 68 14:20:11 265.101743 3.6702 BFGS: 69 14:20:11 264.527092 3.6635 BFGS: 70 14:20:11 263.953727 3.6568 BFGS: 71 14:20:11 263.381626 3.6502 BFGS: 72 14:20:11 262.810765 3.6436 BFGS: 73 14:20:11 262.241125 3.6369 BFGS: 74 14:20:11 261.672681 3.6303 BFGS: 75 14:20:11 261.105410 3.6238 BFGS: 76 14:20:11 260.539286 3.6172 BFGS: 77 14:20:11 259.974285 3.6106 BFGS: 78 14:20:11 259.410381 3.6041 BFGS: 79 14:20:11 258.847549 3.5976 BFGS: 80 14:20:12 258.285764 3.5911 BFGS: 81 14:20:12 257.725000 3.5846 BFGS: 82 14:20:12 257.165231 3.5781 BFGS: 83 14:20:12 256.606431 3.5716 BFGS: 84 14:20:12 256.048573 3.5651 BFGS: 85 14:20:12 255.491631 3.5587 BFGS: 86 14:20:12 254.935576 3.5523 BFGS: 87 14:20:12 254.380383 3.5458 BFGS: 88 14:20:12 253.826022 3.5394 BFGS: 89 14:20:12 253.272465 3.5330 BFGS: 90 14:20:12 252.719684 3.5266 BFGS: 91 14:20:12 252.167650 3.5202 BFGS: 92 14:20:12 251.616336 3.5138 BFGS: 93 14:20:12 251.065712 3.5074 BFGS: 94 14:20:12 250.515746 3.5011 BFGS: 95 14:20:12 249.966409 3.4947 BFGS: 96 14:20:12 249.417670 3.4883 BFGS: 97 14:20:12 248.869493 3.4820 BFGS: 98 14:20:12 248.321826 3.4757 BFGS: 99 14:20:12 247.774632 3.4694 BFGS: 100 14:20:12 247.227877 3.4630 BFGS: 101 14:20:12 246.681529 3.4567 BFGS: 102 14:20:12 246.135554 3.4504 BFGS: 103 14:20:12 245.589920 3.4441 BFGS: 104 14:20:12 245.044592 3.4378 BFGS: 105 14:20:12 244.499536 3.4315 BFGS: 106 14:20:12 243.954717 3.4252 BFGS: 107 14:20:12 243.410102 3.4189 BFGS: 108 14:20:13 242.865655 3.4125 BFGS: 109 14:20:13 242.321341 3.4062 BFGS: 110 14:20:13 241.777127 3.3999 BFGS: 111 14:20:13 241.232977 3.3936 BFGS: 112 14:20:13 240.688857 3.3872 BFGS: 113 14:20:13 240.144733 3.3809 BFGS: 114 14:20:13 239.600572 3.3745 BFGS: 115 14:20:13 239.056339 3.3682 BFGS: 116 14:20:13 238.512002 3.3618 BFGS: 117 14:20:13 237.967530 3.3555 BFGS: 118 14:20:13 237.422892 3.3491 BFGS: 119 14:20:13 236.878058 3.3427 BFGS: 120 14:20:13 236.332990 3.3364 BFGS: 121 14:20:13 235.787643 3.3300 BFGS: 122 14:20:13 235.241992 3.3237 BFGS: 123 14:20:13 234.696018 3.3173 BFGS: 124 14:20:13 234.149708 3.3110 BFGS: 125 14:20:13 233.603047 3.3047 BFGS: 126 14:20:13 233.056012 3.2983 BFGS: 127 14:20:14 232.508585 3.2920 BFGS: 128 14:20:14 231.960758 3.2856 BFGS: 129 14:20:14 231.412531 3.2792 BFGS: 130 14:20:14 230.863904 3.2728 BFGS: 131 14:20:14 230.314884 3.2663 BFGS: 132 14:20:14 229.765480 3.2598 BFGS: 133 14:20:14 229.215706 3.2533 BFGS: 134 14:20:14 228.665582 3.2468 BFGS: 135 14:20:14 228.115130 3.2403 BFGS: 136 14:20:14 227.564379 3.2337 BFGS: 137 14:20:14 227.013357 3.2271 BFGS: 138 14:20:14 226.462098 3.2205 BFGS: 139 14:20:15 225.910645 3.2138 BFGS: 140 14:20:15 225.359040 3.2071 BFGS: 141 14:20:15 224.807315 3.2004 BFGS: 142 14:20:15 224.255494 3.1937 BFGS: 143 14:20:15 223.703592 3.1869 BFGS: 144 14:20:15 223.151623 3.1801 BFGS: 145 14:20:15 222.599596 3.1733 BFGS: 146 14:20:15 222.047517 3.1664 BFGS: 147 14:20:15 221.495395 3.1595 BFGS: 148 14:20:15 220.943237 3.1526 BFGS: 149 14:20:15 220.391050 3.1457 BFGS: 150 14:20:16 219.838840 3.1387 BFGS: 151 14:20:16 219.286614 3.1317 BFGS: 152 14:20:16 218.734381 3.1246 BFGS: 153 14:20:16 218.182146 3.1176 BFGS: 154 14:20:16 217.629919 3.1105 BFGS: 155 14:20:16 217.077705 3.1034 BFGS: 156 14:20:16 216.525515 3.0962 BFGS: 157 14:20:16 215.973355 3.0891 BFGS: 158 14:20:16 215.421235 3.0819 BFGS: 159 14:20:16 214.869163 3.0747 BFGS: 160 14:20:16 214.317148 3.0674 BFGS: 161 14:20:17 213.765199 3.0602 BFGS: 162 14:20:17 213.213326 3.0529 BFGS: 163 14:20:17 212.661537 3.0456 BFGS: 164 14:20:17 212.109844 3.0382 BFGS: 165 14:20:17 211.558256 3.0309 BFGS: 166 14:20:17 211.006821 3.0235 BFGS: 167 14:20:17 210.455576 3.0161 BFGS: 168 14:20:17 209.904568 3.0088 BFGS: 169 14:20:17 209.353820 3.0015 BFGS: 170 14:20:17 208.803354 2.9942 BFGS: 171 14:20:17 208.253179 2.9868 BFGS: 172 14:20:17 207.703297 2.9795 BFGS: 173 14:20:17 207.153573 2.9721 BFGS: 174 14:20:17 206.603949 2.9647 BFGS: 175 14:20:17 206.054322 2.9573 BFGS: 176 14:20:17 205.504655 2.9499 BFGS: 177 14:20:17 204.954966 2.9424 BFGS: 178 14:20:17 204.405271 2.9350 BFGS: 179 14:20:17 203.855587 2.9275 BFGS: 180 14:20:17 203.305932 2.9200 BFGS: 181 14:20:17 202.756323 2.9125 BFGS: 182 14:20:17 202.206776 2.9050 BFGS: 183 14:20:17 201.657309 2.8975 BFGS: 184 14:20:18 201.107940 2.8899 BFGS: 185 14:20:18 200.558684 2.8824 BFGS: 186 14:20:18 200.009544 2.8749 BFGS: 187 14:20:18 199.460534 2.8674 BFGS: 188 14:20:18 198.911671 2.8599 BFGS: 189 14:20:18 198.362961 2.8524 BFGS: 190 14:20:18 197.814386 2.8449 BFGS: 191 14:20:18 197.265962 2.8373 BFGS: 192 14:20:18 196.717708 2.8298 BFGS: 193 14:20:18 196.169643 2.8222 BFGS: 194 14:20:18 195.621784 2.8146 BFGS: 195 14:20:18 195.074150 2.8070 BFGS: 196 14:20:18 194.526761 2.7995 BFGS: 197 14:20:18 193.979635 2.7919 BFGS: 198 14:20:18 193.432791 2.7843 BFGS: 199 14:20:18 192.886248 2.7767 BFGS: 200 14:20:18 192.340024 2.7691 BFGS: 201 14:20:18 191.794140 2.7614 BFGS: 202 14:20:18 191.248612 2.7538 BFGS: 203 14:20:18 190.703462 2.7462 BFGS: 204 14:20:18 190.158707 2.7386 BFGS: 205 14:20:19 189.614366 2.7309 BFGS: 206 14:20:19 189.070459 2.7233 BFGS: 207 14:20:19 188.527005 2.7157 BFGS: 208 14:20:19 187.984022 2.7080 BFGS: 209 14:20:19 187.441530 2.7004 BFGS: 210 14:20:19 186.899547 2.6928 BFGS: 211 14:20:19 186.358094 2.6852 BFGS: 212 14:20:19 185.817199 2.6776 BFGS: 213 14:20:19 185.276881 2.6700 BFGS: 214 14:20:19 184.737158 2.6624 BFGS: 215 14:20:19 184.198049 2.6548 BFGS: 216 14:20:19 183.659571 2.6472 BFGS: 217 14:20:19 183.121743 2.6396 BFGS: 218 14:20:20 182.584582 2.6321 BFGS: 219 14:20:20 182.048109 2.6245 BFGS: 220 14:20:20 181.512324 2.6170 BFGS: 221 14:20:20 180.977143 2.6096 BFGS: 222 14:20:20 180.442561 2.6021 BFGS: 223 14:20:20 179.908597 2.5947 BFGS: 224 14:20:20 179.375268 2.5872 BFGS: 225 14:20:20 178.842592 2.5798 BFGS: 226 14:20:20 178.310589 2.5723 BFGS: 227 14:20:20 177.779275 2.5649 BFGS: 228 14:20:20 177.248669 2.5575 BFGS: 229 14:20:20 176.718790 2.5501 BFGS: 230 14:20:20 176.189655 2.5427 BFGS: 231 14:20:20 175.661282 2.5353 BFGS: 232 14:20:21 175.133823 2.5279 BFGS: 233 14:20:21 174.607474 2.5205 BFGS: 234 14:20:21 174.082246 2.5131 BFGS: 235 14:20:21 173.558153 2.5058 BFGS: 236 14:20:21 173.035207 2.4984 BFGS: 237 14:20:21 172.513423 2.4911 BFGS: 238 14:20:21 171.992812 2.4838 BFGS: 239 14:20:21 171.473387 2.4765 BFGS: 240 14:20:21 170.955161 2.4718 BFGS: 241 14:20:21 170.438146 2.4673 BFGS: 242 14:20:21 169.922356 2.4628 BFGS: 243 14:20:21 169.407802 2.4584 BFGS: 244 14:20:21 168.894497 2.4539 BFGS: 245 14:20:21 168.382453 2.4493 BFGS: 246 14:20:21 167.871683 2.4448 BFGS: 247 14:20:21 167.362198 2.4403 BFGS: 248 14:20:21 166.853985 2.4359 BFGS: 249 14:20:21 166.346983 2.4316 BFGS: 250 14:20:21 165.841202 2.4273 BFGS: 251 14:20:22 165.336652 2.4230 BFGS: 252 14:20:22 164.833345 2.4187 BFGS: 253 14:20:22 164.331292 2.4143 BFGS: 254 14:20:22 163.830504 2.4100 BFGS: 255 14:20:22 163.330993 2.4056 BFGS: 256 14:20:22 162.832770 2.4012 BFGS: 257 14:20:22 162.335845 2.3969 BFGS: 258 14:20:22 161.840231 2.3925 BFGS: 259 14:20:22 161.345936 2.3881 BFGS: 260 14:20:22 160.852941 2.3838 BFGS: 261 14:20:22 160.361255 2.3796 BFGS: 262 14:20:22 159.870890 2.3753 BFGS: 263 14:20:22 159.381860 2.3710 BFGS: 264 14:20:22 158.894177 2.3667 BFGS: 265 14:20:22 158.407852 2.3623 BFGS: 266 14:20:23 157.922900 2.3580 BFGS: 267 14:20:23 157.439330 2.3536 BFGS: 268 14:20:23 156.957153 2.3493 BFGS: 269 14:20:23 156.476381 2.3449 BFGS: 270 14:20:23 155.997026 2.3405 BFGS: 271 14:20:23 155.519100 2.3361 BFGS: 272 14:20:23 155.042617 2.3317 BFGS: 273 14:20:23 154.567587 2.3273 BFGS: 274 14:20:23 154.094024 2.3228 BFGS: 275 14:20:23 153.621939 2.3184 BFGS: 276 14:20:23 153.151346 2.3139 BFGS: 277 14:20:23 152.682254 2.3094 BFGS: 278 14:20:23 152.214670 2.3051 BFGS: 279 14:20:23 151.748607 2.3007 BFGS: 280 14:20:23 151.284078 2.2962 BFGS: 281 14:20:23 150.821096 2.2918 BFGS: 282 14:20:23 150.359673 2.2874 BFGS: 283 14:20:23 149.899821 2.2829 BFGS: 284 14:20:23 149.441554 2.2784 BFGS: 285 14:20:23 148.984884 2.2740 BFGS: 286 14:20:23 148.529823 2.2695 BFGS: 287 14:20:24 148.076384 2.2649 BFGS: 288 14:20:24 147.624608 2.2607 BFGS: 289 14:20:24 147.174576 2.2565 BFGS: 290 14:20:24 146.726306 2.2524 BFGS: 291 14:20:24 146.279807 2.2482 BFGS: 292 14:20:24 145.835087 2.2439 BFGS: 293 14:20:24 145.392149 2.2397 BFGS: 294 14:20:24 144.951005 2.2355 BFGS: 295 14:20:24 144.511665 2.2312 BFGS: 296 14:20:24 144.074140 2.2269 BFGS: 297 14:20:24 143.638439 2.2227 BFGS: 298 14:20:24 143.204574 2.2184 BFGS: 299 14:20:24 142.772556 2.2140 BFGS: 300 14:20:24 142.342394 2.2097 BFGS: 301 14:20:24 141.914099 2.2054 BFGS: 302 14:20:24 141.487682 2.2010 BFGS: 303 14:20:24 141.063152 2.1966 BFGS: 304 14:20:24 140.640521 2.1922 BFGS: 305 14:20:24 140.219799 2.1878 BFGS: 306 14:20:24 139.800995 2.1834 BFGS: 307 14:20:25 139.384120 2.1790 BFGS: 308 14:20:25 138.969183 2.1746 BFGS: 309 14:20:25 138.556173 2.1701 BFGS: 310 14:20:25 138.145090 2.1656 BFGS: 311 14:20:25 137.735943 2.1612 BFGS: 312 14:20:25 137.328743 2.1567 BFGS: 313 14:20:25 136.923497 2.1521 BFGS: 314 14:20:25 136.520216 2.1476 BFGS: 315 14:20:25 136.118899 2.1432 BFGS: 316 14:20:25 135.719516 2.1388 BFGS: 317 14:20:25 135.322071 2.1343 BFGS: 318 14:20:26 134.926570 2.1299 BFGS: 319 14:20:26 134.533020 2.1254 BFGS: 320 14:20:26 134.141428 2.1210 BFGS: 321 14:20:26 133.751801 2.1165 BFGS: 322 14:20:26 133.364147 2.1120 BFGS: 323 14:20:26 132.978471 2.1075 BFGS: 324 14:20:26 132.594782 2.1030 BFGS: 325 14:20:26 132.213086 2.0985 BFGS: 326 14:20:26 131.833388 2.0940 BFGS: 327 14:20:26 131.455642 2.0899 BFGS: 328 14:20:26 131.079837 2.0858 BFGS: 329 14:20:26 130.705907 2.0823 BFGS: 330 14:20:26 130.333808 2.0789 BFGS: 331 14:20:26 129.963544 2.0754 BFGS: 332 14:20:27 129.595121 2.0719 BFGS: 333 14:20:27 129.228544 2.0684 BFGS: 334 14:20:27 128.863816 2.0649 BFGS: 335 14:20:27 128.500943 2.0614 BFGS: 336 14:20:27 128.139930 2.0579 BFGS: 337 14:20:27 127.780782 2.0543 BFGS: 338 14:20:27 127.423504 2.0508 BFGS: 339 14:20:27 127.068101 2.0472 BFGS: 340 14:20:27 126.714578 2.0437 BFGS: 341 14:20:27 126.362940 2.0401 BFGS: 342 14:20:27 126.013192 2.0365 BFGS: 343 14:20:27 125.665338 2.0329 BFGS: 344 14:20:27 125.319384 2.0293 BFGS: 345 14:20:27 124.975333 2.0257 BFGS: 346 14:20:27 124.633191 2.0221 BFGS: 347 14:20:27 124.292958 2.0186 BFGS: 348 14:20:27 123.954646 2.0151 BFGS: 349 14:20:27 123.618260 2.0115 BFGS: 350 14:20:27 123.283804 2.0080 BFGS: 351 14:20:27 122.951282 2.0044 BFGS: 352 14:20:27 122.620696 2.0009 BFGS: 353 14:20:27 122.292045 1.9974 BFGS: 354 14:20:27 121.965322 1.9939 BFGS: 355 14:20:27 121.640530 1.9904 BFGS: 356 14:20:27 121.317672 1.9869 BFGS: 357 14:20:27 120.996749 1.9834 BFGS: 358 14:20:27 120.677764 1.9798 BFGS: 359 14:20:27 120.360719 1.9763 BFGS: 360 14:20:27 120.045614 1.9728 BFGS: 361 14:20:27 119.732451 1.9693 BFGS: 362 14:20:28 119.421231 1.9657 BFGS: 363 14:20:28 119.111955 1.9622 BFGS: 364 14:20:28 118.804623 1.9587 BFGS: 365 14:20:28 118.499235 1.9551 BFGS: 366 14:20:28 118.195791 1.9516 BFGS: 367 14:20:28 117.894290 1.9480 BFGS: 368 14:20:28 117.594733 1.9445 BFGS: 369 14:20:28 117.297117 1.9409 BFGS: 370 14:20:28 117.001442 1.9374 BFGS: 371 14:20:29 116.707705 1.9338 BFGS: 372 14:20:29 116.415906 1.9302 BFGS: 373 14:20:29 116.126042 1.9267 BFGS: 374 14:20:29 115.838110 1.9231 BFGS: 375 14:20:29 115.552101 1.9195 BFGS: 376 14:20:29 115.267991 1.9160 BFGS: 377 14:20:29 114.985774 1.9124 BFGS: 378 14:20:29 114.705446 1.9088 BFGS: 379 14:20:29 114.427003 1.9052 BFGS: 380 14:20:29 114.150437 1.9017 BFGS: 381 14:20:30 113.875746 1.8981 BFGS: 382 14:20:30 113.602922 1.8945 BFGS: 383 14:20:30 113.331960 1.8909 BFGS: 384 14:20:30 113.062853 1.8873 BFGS: 385 14:20:30 112.795594 1.8838 BFGS: 386 14:20:30 112.530177 1.8802 BFGS: 387 14:20:30 112.266594 1.8766 BFGS: 388 14:20:30 112.004837 1.8730 BFGS: 389 14:20:30 111.744892 1.8695 BFGS: 390 14:20:30 111.486743 1.8660 BFGS: 391 14:20:30 111.230381 1.8625 BFGS: 392 14:20:30 110.975799 1.8590 BFGS: 393 14:20:30 110.722985 1.8555 BFGS: 394 14:20:30 110.471938 1.8521 BFGS: 395 14:20:30 110.222664 1.8486 BFGS: 396 14:20:30 109.975154 1.8452 BFGS: 397 14:20:30 109.729399 1.8417 BFGS: 398 14:20:30 109.485390 1.8382 BFGS: 399 14:20:30 109.243116 1.8348 BFGS: 400 14:20:30 109.002568 1.8313 BFGS: 401 14:20:31 108.763735 1.8279 BFGS: 402 14:20:31 108.526606 1.8244 BFGS: 403 14:20:31 108.291170 1.8209 BFGS: 404 14:20:31 108.057417 1.8175 BFGS: 405 14:20:31 107.825335 1.8140 BFGS: 406 14:20:31 107.594912 1.8105 BFGS: 407 14:20:31 107.366137 1.8071 BFGS: 408 14:20:31 107.138996 1.8036 BFGS: 409 14:20:31 106.913429 1.8002 BFGS: 410 14:20:31 106.689384 1.7967 BFGS: 411 14:20:31 106.466847 1.7933 BFGS: 412 14:20:31 106.245803 1.7899 BFGS: 413 14:20:31 106.026238 1.7865 BFGS: 414 14:20:32 105.808101 1.7834 BFGS: 415 14:20:32 105.591372 1.7803 BFGS: 416 14:20:32 105.376038 1.7773 BFGS: 417 14:20:32 105.162088 1.7742 BFGS: 418 14:20:32 104.949509 1.7712 BFGS: 419 14:20:32 104.738287 1.7681 BFGS: 420 14:20:32 104.528409 1.7650 BFGS: 421 14:20:32 104.319862 1.7620 BFGS: 422 14:20:32 104.112633 1.7589 BFGS: 423 14:20:32 103.906699 1.7559 BFGS: 424 14:20:33 103.701990 1.7529 BFGS: 425 14:20:33 103.498478 1.7499 BFGS: 426 14:20:33 103.296150 1.7469 BFGS: 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43.389533 1.1520 BFGS: 871 14:20:59 43.278307 1.1509 BFGS: 872 14:20:59 43.166679 1.1497 BFGS: 873 14:20:59 43.054470 1.1484 BFGS: 874 14:20:59 42.941632 1.1470 BFGS: 875 14:20:59 42.828110 1.1455 BFGS: 876 14:20:59 42.713847 1.1438 BFGS: 877 14:20:59 42.598780 1.1421 BFGS: 878 14:20:59 42.482838 1.1402 BFGS: 879 14:20:59 42.365945 1.1381 BFGS: 880 14:20:59 42.247862 1.1359 BFGS: 881 14:20:59 42.128644 1.1335 BFGS: 882 14:20:59 42.008135 1.1309 BFGS: 883 14:21:00 41.886269 1.1282 BFGS: 884 14:21:00 41.763085 1.1253 BFGS: 885 14:21:00 41.638483 1.1222 BFGS: 886 14:21:00 41.512355 1.1189 BFGS: 887 14:21:00 41.384578 1.1154 BFGS: 888 14:21:00 41.255075 1.1117 BFGS: 889 14:21:00 41.123666 1.1077 BFGS: 890 14:21:00 40.989965 1.1034 BFGS: 891 14:21:00 40.854173 1.0987 BFGS: 892 14:21:00 40.716066 1.0936 BFGS: 893 14:21:00 40.575388 1.0882 BFGS: 894 14:21:00 40.431846 1.0823 BFGS: 895 14:21:00 40.285098 1.0759 BFGS: 896 14:21:00 40.134752 1.0690 BFGS: 897 14:21:00 39.980343 1.0614 BFGS: 898 14:21:00 39.821320 1.0532 BFGS: 899 14:21:01 39.657237 1.0441 BFGS: 900 14:21:01 39.487419 1.0335 BFGS: 901 14:21:01 39.311300 1.0213 BFGS: 902 14:21:01 39.127708 1.0077 BFGS: 903 14:21:01 38.935124 0.9925 BFGS: 904 14:21:01 38.731507 0.9752 BFGS: 905 14:21:01 38.513835 0.9554 BFGS: 906 14:21:01 38.278112 0.9324 BFGS: 907 14:21:01 38.020665 0.9051 BFGS: 908 14:21:01 37.725731 0.8724 BFGS: 909 14:21:01 37.424540 0.8981 BFGS: 910 14:21:01 37.129743 0.9148 BFGS: 911 14:21:01 36.828706 0.9178 BFGS: 912 14:21:01 36.603832 0.9055 BFGS: 913 14:21:01 36.424717 0.8854 BFGS: 914 14:21:02 36.265661 0.8598 BFGS: 915 14:21:02 36.118253 0.8306 BFGS: 916 14:21:02 35.978880 0.7994 BFGS: 917 14:21:02 35.845894 0.7665 BFGS: 918 14:21:02 35.718398 0.7584 BFGS: 919 14:21:02 35.595903 0.7583 BFGS: 920 14:21:02 35.478087 0.7583 BFGS: 921 14:21:02 35.364690 0.7581 BFGS: 922 14:21:02 35.255466 0.7580 BFGS: 923 14:21:02 35.150178 0.7579 BFGS: 924 14:21:02 35.048763 0.7579 BFGS: 925 14:21:02 34.950654 0.7579 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30.383599 0.6746 BFGS: 982 14:21:05 30.330455 0.6733 BFGS: 983 14:21:05 30.277606 0.6721 BFGS: 984 14:21:05 30.225009 0.6709 BFGS: 985 14:21:05 30.172598 0.6697 BFGS: 986 14:21:05 30.120383 0.6685 BFGS: 987 14:21:05 30.068345 0.6673 BFGS: 988 14:21:05 30.016437 0.6661 BFGS: 989 14:21:06 29.964655 0.6649 BFGS: 990 14:21:06 29.912969 0.6637 BFGS: 991 14:21:06 29.861338 0.6625 BFGS: 992 14:21:06 29.809733 0.6612 BFGS: 993 14:21:06 29.758124 0.6600 BFGS: 994 14:21:06 29.706486 0.6587 BFGS: 995 14:21:06 29.654797 0.6575 BFGS: 996 14:21:06 29.603035 0.6562 BFGS: 997 14:21:06 29.551373 0.6549 BFGS: 998 14:21:06 29.499742 0.6537 BFGS: 999 14:21:06 29.448113 0.6524 BFGS: 1000 14:21:06 29.396449 0.6511 BFGS: 1001 14:21:06 29.344754 0.6498 BFGS: 1002 14:21:06 29.293114 0.6485 BFGS: 1003 14:21:06 29.241479 0.6472 BFGS: 1004 14:21:06 29.189812 0.6458 BFGS: 1005 14:21:06 29.138081 0.6445 BFGS: 1006 14:21:06 29.086260 0.6431 BFGS: 1007 14:21:06 29.034327 0.6418 BFGS: 1008 14:21:06 28.982261 0.6404 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BFGS: 1198 14:21:12 19.785180 0.5300 BFGS: 1199 14:21:12 19.744972 0.5301 BFGS: 1200 14:21:12 19.704762 0.5301 BFGS: 1201 14:21:12 19.664549 0.5302 BFGS: 1202 14:21:12 19.624334 0.5302 BFGS: 1203 14:21:12 19.584116 0.5303 BFGS: 1204 14:21:13 19.543894 0.5303 BFGS: 1205 14:21:13 19.503669 0.5303 BFGS: 1206 14:21:13 19.463440 0.5304 BFGS: 1207 14:21:13 19.423207 0.5304 BFGS: 1208 14:21:13 19.382971 0.5304 BFGS: 1209 14:21:13 19.342730 0.5304 BFGS: 1210 14:21:13 19.302485 0.5304 BFGS: 1211 14:21:13 19.262236 0.5304 BFGS: 1212 14:21:13 19.221982 0.5305 BFGS: 1213 14:21:13 19.181724 0.5305 BFGS: 1214 14:21:13 19.141462 0.5304 BFGS: 1215 14:21:13 19.101195 0.5304 BFGS: 1216 14:21:13 19.060923 0.5304 BFGS: 1217 14:21:13 19.020647 0.5304 BFGS: 1218 14:21:13 18.980366 0.5304 BFGS: 1219 14:21:13 18.940081 0.5304 BFGS: 1220 14:21:13 18.899791 0.5303 BFGS: 1221 14:21:13 18.859497 0.5303 BFGS: 1222 14:21:13 18.819199 0.5303 BFGS: 1223 14:21:13 18.778896 0.5302 BFGS: 1224 14:21:13 18.738586 0.5302 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0.1388 BFGS: 1967 14:21:45 1.498943 0.1383 BFGS: 1968 14:21:45 1.489543 0.1378 BFGS: 1969 14:21:45 1.480180 0.1373 BFGS: 1970 14:21:45 1.470854 0.1367 BFGS: 1971 14:21:45 1.461564 0.1362 BFGS: 1972 14:21:45 1.452311 0.1356 BFGS: 1973 14:21:45 1.443097 0.1351 BFGS: 1974 14:21:45 1.433925 0.1345 BFGS: 1975 14:21:45 1.424792 0.1340 BFGS: 1976 14:21:45 1.415699 0.1335 BFGS: 1977 14:21:45 1.406645 0.1329 BFGS: 1978 14:21:45 1.397629 0.1324 BFGS: 1979 14:21:45 1.388652 0.1318 BFGS: 1980 14:21:45 1.379712 0.1313 BFGS: 1981 14:21:45 1.370810 0.1307 BFGS: 1982 14:21:45 1.361945 0.1302 BFGS: 1983 14:21:46 1.353117 0.1296 BFGS: 1984 14:21:46 1.344327 0.1290 BFGS: 1985 14:21:46 1.335587 0.1285 BFGS: 1986 14:21:46 1.326860 0.1278 BFGS: 1987 14:21:46 1.318147 0.1272 BFGS: 1988 14:21:46 1.309450 0.1265 BFGS: 1989 14:21:46 1.300771 0.1258 BFGS: 1990 14:21:46 1.292110 0.1251 BFGS: 1991 14:21:46 1.283470 0.1243 BFGS: 1992 14:21:46 1.274852 0.1235 BFGS: 1993 14:21:46 1.266256 0.1227 BFGS: 1994 14:21:46 1.257684 0.1219 BFGS: 1995 14:21:46 1.249136 0.1211 BFGS: 1996 14:21:46 1.240614 0.1203 BFGS: 1997 14:21:46 1.232118 0.1194 BFGS: 1998 14:21:46 1.223650 0.1186 BFGS: 1999 14:21:46 1.215210 0.1177 BFGS: 2000 14:21:46 1.206799 0.1168 BFGS: 2001 14:21:46 1.198418 0.1159 BFGS: 2002 14:21:46 1.190066 0.1150 BFGS: 2003 14:21:46 1.181745 0.1142 BFGS: 2004 14:21:46 1.173462 0.1133 BFGS: 2005 14:21:46 1.165215 0.1124 BFGS: 2006 14:21:46 1.157004 0.1116 BFGS: 2007 14:21:46 1.148829 0.1107 BFGS: 2008 14:21:46 1.140690 0.1099 BFGS: 2009 14:21:46 1.132586 0.1091 BFGS: 2010 14:21:46 1.124517 0.1082 BFGS: 2011 14:21:46 1.116483 0.1074 BFGS: 2012 14:21:46 1.108483 0.1066 BFGS: 2013 14:21:46 1.100519 0.1058 BFGS: 2014 14:21:46 1.092589 0.1050 BFGS: 2015 14:21:46 1.084694 0.1042 BFGS: 2016 14:21:46 1.076833 0.1034 BFGS: 2017 14:21:46 1.069007 0.1026 BFGS: 2018 14:21:47 1.061215 0.1018 BFGS: 2019 14:21:47 1.053458 0.1011 BFGS: 2020 14:21:47 1.045735 0.1007 BFGS: 2021 14:21:47 1.038046 0.1002 BFGS: 2022 14:21:47 1.030392 0.0997 BFGS: 2023 14:21:47 1.022773 0.0993 BFGS: 2024 14:21:47 1.015187 0.0988 BFGS: 2025 14:21:47 1.007637 0.0983 BFGS: 2026 14:21:47 1.000120 0.0978 BFGS: 2027 14:21:47 0.992638 0.0973 BFGS: 2028 14:21:47 0.985190 0.0968 BFGS: 2029 14:21:47 0.977777 0.0964 BFGS: 2030 14:21:47 0.970398 0.0959 BFGS: 2031 14:21:47 0.963053 0.0954 BFGS: 2032 14:21:47 0.955743 0.0949 BFGS: 2033 14:21:47 0.948467 0.0944 BFGS: 2034 14:21:47 0.941226 0.0939 BFGS: 2035 14:21:47 0.934019 0.0934 BFGS: 2036 14:21:47 0.926846 0.0929 BFGS: 2037 14:21:47 0.919708 0.0924 BFGS: 2038 14:21:47 0.912604 0.0919 BFGS: 2039 14:21:47 0.905535 0.0914 BFGS: 2040 14:21:47 0.898500 0.0909 BFGS: 2041 14:21:47 0.891499 0.0904 BFGS: 2042 14:21:47 0.884532 0.0899 BFGS: 2043 14:21:47 0.877601 0.0894 BFGS: 2044 14:21:47 0.870703 0.0889 BFGS: 2045 14:21:47 0.863840 0.0884 BFGS: 2046 14:21:47 0.857011 0.0879 BFGS: 2047 14:21:47 0.850216 0.0874 BFGS: 2048 14:21:47 0.843456 0.0869 BFGS: 2049 14:21:47 0.836731 0.0864 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0.0372 BFGS: 2300 14:21:57 0.071543 0.0373 BFGS: 2301 14:21:57 0.070414 0.0375 BFGS: 2302 14:21:57 0.069295 0.0375 BFGS: 2303 14:21:57 0.068192 0.0376 BFGS: 2304 14:21:57 0.067106 0.0376 BFGS: 2305 14:21:57 0.066034 0.0376 BFGS: 2306 14:21:57 0.064978 0.0376 BFGS: 2307 14:21:57 0.063937 0.0376 BFGS: 2308 14:21:57 0.062911 0.0375 BFGS: 2309 14:21:57 0.061899 0.0375 BFGS: 2310 14:21:57 0.060900 0.0374 BFGS: 2311 14:21:57 0.059915 0.0373 BFGS: 2312 14:21:57 0.058944 0.0372 BFGS: 2313 14:21:57 0.057985 0.0371 BFGS: 2314 14:21:57 0.057040 0.0370 BFGS: 2315 14:21:57 0.056107 0.0369 BFGS: 2316 14:21:57 0.055186 0.0367 BFGS: 2317 14:21:57 0.054277 0.0366 BFGS: 2318 14:21:57 0.053380 0.0364 BFGS: 2319 14:21:57 0.052494 0.0363 BFGS: 2320 14:21:57 0.051620 0.0361 BFGS: 2321 14:21:57 0.050759 0.0360 BFGS: 2322 14:21:57 0.049901 0.0359 BFGS: 2323 14:21:57 0.049047 0.0358 BFGS: 2324 14:21:57 0.048198 0.0356 BFGS: 2325 14:21:57 0.047355 0.0354 BFGS: 2326 14:21:57 0.046518 0.0351 BFGS: 2327 14:21:57 0.045690 0.0348 BFGS: 2328 14:21:57 0.044870 0.0345 BFGS: 2329 14:21:57 0.044059 0.0342 BFGS: 2330 14:21:58 0.043258 0.0339 BFGS: 2331 14:21:58 0.042466 0.0335 BFGS: 2332 14:21:58 0.041684 0.0332 BFGS: 2333 14:21:58 0.040912 0.0328 BFGS: 2334 14:21:58 0.040150 0.0325 BFGS: 2335 14:21:58 0.039398 0.0321 BFGS: 2336 14:21:58 0.038657 0.0318 BFGS: 2337 14:21:58 0.037925 0.0314 BFGS: 2338 14:21:58 0.037203 0.0311 BFGS: 2339 14:21:58 0.036490 0.0307 BFGS: 2340 14:21:58 0.035787 0.0304 BFGS: 2341 14:21:58 0.035094 0.0300 BFGS: 2342 14:21:58 0.034410 0.0296 BFGS: 2343 14:21:58 0.033735 0.0293 BFGS: 2344 14:21:58 0.033069 0.0289 BFGS: 2345 14:21:58 0.032412 0.0286 BFGS: 2346 14:21:58 0.031764 0.0282 BFGS: 2347 14:21:58 0.031124 0.0279 BFGS: 2348 14:21:58 0.030493 0.0275 BFGS: 2349 14:21:58 0.029871 0.0272 BFGS: 2350 14:21:58 0.029258 0.0269 BFGS: 2351 14:21:58 0.028655 0.0265 BFGS: 2352 14:21:58 0.028060 0.0262 BFGS: 2353 14:21:58 0.027473 0.0259 BFGS: 2354 14:21:58 0.026894 0.0256 BFGS: 2355 14:21:58 0.026323 0.0253 BFGS: 2356 14:21:58 0.025760 0.0250 BFGS: 2357 14:21:58 0.025204 0.0247 BFGS: 2358 14:21:58 0.024655 0.0244 BFGS: 2359 14:21:58 0.024114 0.0241 BFGS: 2360 14:21:58 0.023580 0.0238 BFGS: 2361 14:21:58 0.023053 0.0235 BFGS: 2362 14:21:58 0.022533 0.0232 BFGS: 2363 14:21:58 0.022020 0.0229 BFGS: 2364 14:21:58 0.021514 0.0226 BFGS: 2365 14:21:58 0.021014 0.0224 BFGS: 2366 14:21:58 0.020520 0.0221 BFGS: 2367 14:21:58 0.020033 0.0218 BFGS: 2368 14:21:59 0.019552 0.0216 BFGS: 2369 14:21:59 0.019077 0.0213 BFGS: 2370 14:21:59 0.018608 0.0210 BFGS: 2371 14:21:59 0.018145 0.0208 BFGS: 2372 14:21:59 0.017688 0.0205 BFGS: 2373 14:21:59 0.017236 0.0203 BFGS: 2374 14:21:59 0.016791 0.0200 BFGS: 2375 14:21:59 0.016351 0.0197 BFGS: 2376 14:21:59 0.015916 0.0195 BFGS: 2377 14:21:59 0.015488 0.0192 BFGS: 2378 14:21:59 0.015065 0.0190 BFGS: 2379 14:21:59 0.014647 0.0187 BFGS: 2380 14:21:59 0.014235 0.0185 BFGS: 2381 14:21:59 0.013829 0.0182 BFGS: 2382 14:21:59 0.013429 0.0179 BFGS: 2383 14:21:59 0.013034 0.0177 BFGS: 2384 14:21:59 0.012644 0.0174 BFGS: 2385 14:21:59 0.012260 0.0172 BFGS: 2386 14:21:59 0.011882 0.0169 BFGS: 2387 14:21:59 0.011510 0.0167 BFGS: 2388 14:21:59 0.011142 0.0164 BFGS: 2389 14:21:59 0.010781 0.0161 BFGS: 2390 14:21:59 0.010425 0.0159 BFGS: 2391 14:21:59 0.010075 0.0156 BFGS: 2392 14:21:59 0.009730 0.0154 BFGS: 2393 14:21:59 0.009391 0.0151 BFGS: 2394 14:21:59 0.009058 0.0148 BFGS: 2395 14:21:59 0.008731 0.0146 BFGS: 2396 14:21:59 0.008409 0.0143 BFGS: 2397 14:21:59 0.008093 0.0141 BFGS: 2398 14:21:59 0.007783 0.0138 BFGS: 2399 14:21:59 0.007478 0.0135 BFGS: 2400 14:21:59 0.007180 0.0133 BFGS: 2401 14:21:59 0.006887 0.0130 BFGS: 2402 14:21:59 0.006600 0.0127 BFGS: 2403 14:21:59 0.006319 0.0125 BFGS: 2404 14:21:59 0.006044 0.0122 BFGS: 2405 14:21:59 0.005775 0.0119 BFGS: 2406 14:21:59 0.005513 0.0116 BFGS: 2407 14:22:00 0.005256 0.0114 BFGS: 2408 14:22:00 0.005005 0.0111 BFGS: 2409 14:22:00 0.004761 0.0108 BFGS: 2410 14:22:00 0.004524 0.0105 BFGS: 2411 14:22:00 0.004295 0.0103 BFGS: 2412 14:22:00 0.004074 0.0100 BFGS: 2413 14:22:00 0.003859 0.0097 BFGS: 2414 14:22:00 0.003653 0.0095 BFGS: 2415 14:22:00 0.003453 0.0092 BFGS: 2416 14:22:00 0.003261 0.0089 BFGS: 2417 14:22:00 0.003076 0.0087 BFGS: 2418 14:22:00 0.002898 0.0083 BFGS: 2419 14:22:00 0.002728 0.0079 BFGS: 2420 14:22:00 0.002566 0.0076 BFGS: 2421 14:22:00 0.002411 0.0072 BFGS: 2422 14:22:00 0.002263 0.0069 BFGS: 2423 14:22:00 0.002122 0.0068 BFGS: 2424 14:22:00 0.001987 0.0067 BFGS: 2425 14:22:00 0.001860 0.0066 BFGS: 2426 14:22:00 0.001739 0.0065 BFGS: 2427 14:22:00 0.001624 0.0064 BFGS: 2428 14:22:00 0.001516 0.0062 BFGS: 2429 14:22:00 0.001414 0.0061 BFGS: 2430 14:22:00 0.001318 0.0060 BFGS: 2431 14:22:00 0.001227 0.0062 BFGS: 2432 14:22:00 0.001142 0.0063 BFGS: 2433 14:22:00 0.001063 0.0064 BFGS: 2434 14:22:00 0.000989 0.0066 BFGS: 2435 14:22:00 0.000920 0.0067 BFGS: 2436 14:22:00 0.000855 0.0068 BFGS: 2437 14:22:00 0.000796 0.0068 BFGS: 2438 14:22:00 0.000741 0.0069 BFGS: 2439 14:22:00 0.000691 0.0069 BFGS: 2440 14:22:00 0.000643 0.0070 BFGS: 2441 14:22:00 0.000598 0.0070 BFGS: 2442 14:22:00 0.000556 0.0070 BFGS: 2443 14:22:00 0.000516 0.0070 BFGS: 2444 14:22:01 0.000479 0.0070 BFGS: 2445 14:22:01 0.000443 0.0069 BFGS: 2446 14:22:01 0.000410 0.0069 BFGS: 2447 14:22:01 0.000378 0.0068 BFGS: 2448 14:22:01 0.000348 0.0068 BFGS: 2449 14:22:01 0.000320 0.0067 BFGS: 2450 14:22:01 0.000293 0.0066 BFGS: 2451 14:22:01 0.000267 0.0065 BFGS: 2452 14:22:01 0.000243 0.0064 BFGS: 2453 14:22:01 0.000220 0.0062 BFGS: 2454 14:22:01 0.000198 0.0061 BFGS: 2455 14:22:01 0.000178 0.0059 BFGS: 2456 14:22:01 0.000159 0.0058 BFGS: 2457 14:22:01 0.000142 0.0056 BFGS: 2458 14:22:01 0.000126 0.0054 BFGS: 2459 14:22:01 0.000112 0.0052 BFGS: 2460 14:22:01 0.000099 0.0049 BFGS: 2461 14:22:01 0.000087 0.0046 BFGS: 2462 14:22:01 0.000076 0.0044 BFGS: 2463 14:22:01 0.000065 0.0041 BFGS: 2464 14:22:01 0.000056 0.0037 BFGS: 2465 14:22:01 0.000047 0.0034 BFGS: 2466 14:22:01 0.000039 0.0031 BFGS: 2467 14:22:01 0.000031 0.0028 BFGS: 2468 14:22:01 0.000025 0.0025 BFGS: 2469 14:22:01 0.000019 0.0022 BFGS: 2470 14:22:01 0.000014 0.0019 BFGS: 2471 14:22:01 0.000010 0.0016 BFGS: 2472 14:22:01 0.000006 0.0013 BFGS: 2473 14:22:01 0.000004 0.0009 BFGS: 2474 14:22:01 0.000002 0.0006 BFGS: 2475 14:22:01 0.000000 0.0003 BFGS: 2476 14:22:01 0.000000 0.0000 BFGS: 2477 14:22:01 0.000000 0.0000 Minimization converged after 2477 steps. Maximum force component: 1.1868734103789703e-09 eV/Angstrom Maximum stress component: 1.3996122410492608e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 7.61647036e-01 2.50000000e-01] [0.00000000e+00 2.38352964e-01 7.50000000e-01] [5.00000000e-01 2.61647036e-01 2.50000000e-01] [5.00000000e-01 7.38352964e-01 7.50000000e-01] [3.41482149e-01 1.38122874e-16 8.04440071e-34] [6.58517851e-01 1.38122874e-16 5.00000000e-01] [8.41482149e-01 5.00000000e-01 8.01037718e-34] [1.58517851e-01 5.00000000e-01 5.00000000e-01] [6.58517851e-01 1.38122874e-16 0.00000000e+00] [3.41482149e-01 1.38122874e-16 5.00000000e-01] [1.58517851e-01 5.00000000e-01 0.00000000e+00] [8.41482149e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 8.30456371e-01 5.39388897e-01] [8.69768244e-38 1.69543629e-01 3.93888969e-02] [0.00000000e+00 8.30456371e-01 9.60611103e-01] [6.83169996e-37 1.69543629e-01 4.60611103e-01] [5.00000000e-01 3.30456371e-01 5.39388897e-01] [5.00000000e-01 6.69543629e-01 3.93888969e-02] [5.00000000e-01 3.30456371e-01 9.60611103e-01] [5.00000000e-01 6.69543629e-01 4.60611103e-01] [0.00000000e+00 5.63170746e-01 3.68329449e-01] [0.00000000e+00 4.36829254e-01 8.68329449e-01] [0.00000000e+00 5.63170746e-01 1.31670551e-01] [7.60957273e-37 4.36829254e-01 6.31670551e-01] [5.00000000e-01 6.31707457e-02 3.68329449e-01] [5.00000000e-01 9.36829254e-01 8.68329449e-01] [5.00000000e-01 6.31707457e-02 1.31670551e-01] [5.00000000e-01 9.36829254e-01 6.31670551e-01] [1.51485132e-01 6.69130207e-01 2.50000000e-01] [8.48514868e-01 3.30869793e-01 7.50000000e-01] [8.48514868e-01 6.69130207e-01 2.50000000e-01] [1.51485132e-01 3.30869793e-01 7.50000000e-01] [6.51485132e-01 1.69130207e-01 2.50000000e-01] [3.48514868e-01 8.30869793e-01 7.50000000e-01] [3.48514868e-01 1.69130207e-01 2.50000000e-01] [6.51485132e-01 8.30869793e-01 7.50000000e-01] [2.55811018e-01 4.35147531e-01 2.50000000e-01] [7.44188982e-01 5.64852469e-01 7.50000000e-01] [7.44188982e-01 4.35147531e-01 2.50000000e-01] [2.55811018e-01 5.64852469e-01 7.50000000e-01] [7.55811018e-01 9.35147531e-01 2.50000000e-01] [2.44188982e-01 6.48524691e-02 7.50000000e-01] [2.44188982e-01 9.35147531e-01 2.50000000e-01] [7.55811018e-01 6.48524691e-02 7.50000000e-01] [6.43026018e-01 1.90192511e-01 6.30753284e-01] [3.56973982e-01 8.09807489e-01 1.30753284e-01] [3.56973982e-01 1.90192511e-01 8.69246716e-01] [6.43026018e-01 8.09807489e-01 3.69246716e-01] [1.43026018e-01 6.90192511e-01 6.30753284e-01] [8.56973982e-01 3.09807489e-01 1.30753284e-01] [8.56973982e-01 6.90192511e-01 8.69246716e-01] [1.43026018e-01 3.09807489e-01 3.69246716e-01] [3.56973982e-01 8.09807489e-01 3.69246716e-01] [6.43026018e-01 1.90192511e-01 8.69246716e-01] [6.43026018e-01 8.09807489e-01 1.30753284e-01] [3.56973982e-01 1.90192511e-01 6.30753284e-01] [8.56973982e-01 3.09807489e-01 3.69246716e-01] [1.43026018e-01 6.90192511e-01 8.69246716e-01] [1.43026018e-01 3.09807489e-01 1.30753284e-01] [8.56973982e-01 6.90192511e-01 6.30753284e-01] [7.07863835e-01 3.97545347e-01 5.90247820e-01] [2.92136165e-01 6.02454653e-01 9.02478203e-02] [2.92136165e-01 3.97545347e-01 9.09752180e-01] [7.07863835e-01 6.02454653e-01 4.09752180e-01] [2.07863835e-01 8.97545347e-01 5.90247820e-01] [7.92136165e-01 1.02454653e-01 9.02478203e-02] [7.92136165e-01 8.97545347e-01 9.09752180e-01] [2.07863835e-01 1.02454653e-01 4.09752180e-01] [2.92136165e-01 6.02454653e-01 4.09752180e-01] [7.07863835e-01 3.97545347e-01 9.09752180e-01] [7.07863835e-01 6.02454653e-01 9.02478203e-02] [2.92136165e-01 3.97545347e-01 5.90247820e-01] [7.92136165e-01 1.02454653e-01 4.09752180e-01] [2.07863835e-01 8.97545347e-01 9.09752180e-01] [2.07863835e-01 1.02454653e-01 9.02478203e-02] [7.92136165e-01 8.97545347e-01 5.90247820e-01] [8.97460290e-01 8.73557933e-02 6.30498702e-01] [1.02539710e-01 9.12644207e-01 1.30498702e-01] [1.02539710e-01 8.73557933e-02 8.69501298e-01] [8.97460290e-01 9.12644207e-01 3.69501298e-01] [3.97460290e-01 5.87355793e-01 6.30498702e-01] [6.02539710e-01 4.12644207e-01 1.30498702e-01] [6.02539710e-01 5.87355793e-01 8.69501298e-01] [3.97460290e-01 4.12644207e-01 3.69501298e-01] [1.02539710e-01 9.12644207e-01 3.69501298e-01] [8.97460290e-01 8.73557933e-02 8.69501298e-01] [8.97460290e-01 9.12644207e-01 1.30498702e-01] [1.02539710e-01 8.73557933e-02 6.30498702e-01] [6.02539710e-01 4.12644207e-01 3.69501298e-01] [3.97460290e-01 5.87355793e-01 8.69501298e-01] [3.97460290e-01 4.12644207e-01 1.30498702e-01] [6.02539710e-01 5.87355793e-01 6.30498702e-01]] cellpar = Cell([[33.33289691364215, 6.235125970828156e-36, 0.0], [2.5122130542375866e-36, 24.08276822485648, 0.0], [0.0, 0.0, 23.24019940792858]]) 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] [ 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 1.18687341e-09] [ 0.00000000e+00 0.00000000e+00 1.18687341e-09] [ 0.00000000e+00 0.00000000e+00 -1.18687341e-09] [ 0.00000000e+00 0.00000000e+00 -1.18687341e-09] [ 0.00000000e+00 0.00000000e+00 1.18687341e-09] [ 0.00000000e+00 0.00000000e+00 1.18687341e-09] [ 0.00000000e+00 0.00000000e+00 -1.18687341e-09] [ 0.00000000e+00 0.00000000e+00 -1.18687341e-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] [ 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 = [ 0.00000000e+00 0.00000000e+00 -1.39961224e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = 0.0 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0