element(s): ['Si'] AFLOW prototype label: A_tP106_137_a5g4h Parameter names: ['a', 'c/a', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1614', '2.3850257', '0.93992864', '0.19609985', '0.87847441', '0.10226691', '0.13030281', '0.77487209', '0.98453855', '0.85341975', '0.13332475', '0.92680675', '0.43292986', '0.065760748', '0.72131569', '0.45643579', '0.87171028', '0.86152967', '0.57092716', '0.9958931', '0.93303081', '0.43052092', '0.13256247', '0.98508065'] 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', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.18992864 0.94609985] [0. 0.12847441 0.85226691] [0. 0.38030281 0.52487209] [0. 0.23453855 0.60341975] [0. 0.38332475 0.67680675] [0.18292986 0.31576075 0.47131569] [0.20643579 0.12171028 0.61152967] [0.32092716 0.2458931 0.68303081] [0.18052092 0.38256247 0.73508065]] spacegroup = 137 cell = [[10.1614, 0, 0], [0, 10.1614, 0], [0, 0, 24.2352]] ========================================= Step Time Energy fmax BFGS: 0 13:59:11 356.418587 4.308799 BFGS: 1 13:59:11 355.305361 4.293577 BFGS: 2 13:59:12 354.216766 4.278577 BFGS: 3 13:59:12 353.151179 4.263919 BFGS: 4 13:59:12 352.107139 4.249395 BFGS: 5 13:59:12 351.083247 4.234967 BFGS: 6 13:59:13 350.077826 4.220624 BFGS: 7 13:59:13 349.089672 4.206347 BFGS: 8 13:59:13 348.117751 4.192142 BFGS: 9 13:59:14 347.161076 4.178022 BFGS: 10 13:59:14 346.218793 4.164310 BFGS: 11 13:59:14 345.291410 4.156070 BFGS: 12 13:59:15 344.378048 4.147875 BFGS: 13 13:59:15 343.477866 4.139770 BFGS: 14 13:59:16 342.590003 4.131864 BFGS: 15 13:59:16 341.713599 4.124059 BFGS: 16 13:59:16 340.847985 4.116452 BFGS: 17 13:59:17 339.992522 4.108931 BFGS: 18 13:59:17 339.146683 4.101403 BFGS: 19 13:59:17 338.309993 4.093868 BFGS: 20 13:59:18 337.482005 4.086324 BFGS: 21 13:59:18 336.662300 4.078770 BFGS: 22 13:59:18 335.850485 4.071207 BFGS: 23 13:59:19 335.046177 4.063722 BFGS: 24 13:59:19 334.248974 4.056469 BFGS: 25 13:59:19 333.458519 4.049460 BFGS: 26 13:59:20 332.674578 4.042436 BFGS: 27 13:59:20 331.896865 4.035395 BFGS: 28 13:59:20 331.125109 4.028338 BFGS: 29 13:59:21 330.359056 4.021266 BFGS: 30 13:59:21 329.598463 4.014178 BFGS: 31 13:59:21 328.843102 4.007074 BFGS: 32 13:59:22 328.092757 3.999956 BFGS: 33 13:59:22 327.347221 3.992822 BFGS: 34 13:59:22 326.606299 3.985674 BFGS: 35 13:59:23 325.869808 3.978511 BFGS: 36 13:59:23 325.137569 3.971334 BFGS: 37 13:59:23 324.409413 3.964217 BFGS: 38 13:59:24 323.685157 3.957173 BFGS: 39 13:59:24 322.964644 3.950170 BFGS: 40 13:59:24 322.247730 3.943155 BFGS: 41 13:59:24 321.534276 3.936127 BFGS: 42 13:59:25 320.824150 3.929087 BFGS: 43 13:59:25 320.117226 3.922036 BFGS: 44 13:59:25 319.413381 3.914973 BFGS: 45 13:59:25 318.712500 3.907898 BFGS: 46 13:59:26 318.014471 3.900812 BFGS: 47 13:59:26 317.319186 3.893715 BFGS: 48 13:59:26 316.626542 3.886607 BFGS: 49 13:59:26 315.936441 3.879487 BFGS: 50 13:59:27 315.248786 3.872357 BFGS: 51 13:59:27 314.563487 3.865216 BFGS: 52 13:59:27 313.880453 3.858064 BFGS: 53 13:59:27 313.199599 3.850902 BFGS: 54 13:59:28 312.520843 3.843729 BFGS: 55 13:59:28 311.844103 3.836545 BFGS: 56 13:59:28 311.169299 3.829405 BFGS: 57 13:59:28 310.496327 3.822326 BFGS: 58 13:59:29 309.825099 3.815235 BFGS: 59 13:59:29 309.155543 3.808132 BFGS: 60 13:59:29 308.487589 3.801019 BFGS: 61 13:59:29 307.821168 3.793894 BFGS: 62 13:59:30 307.156213 3.786759 BFGS: 63 13:59:30 306.492650 3.779624 BFGS: 64 13:59:30 305.830407 3.772478 BFGS: 65 13:59:30 305.169421 3.765320 BFGS: 66 13:59:31 304.509603 3.758378 BFGS: 67 13:59:31 303.850821 3.751479 BFGS: 68 13:59:31 303.193011 3.744567 BFGS: 69 13:59:31 302.536158 3.737699 BFGS: 70 13:59:32 301.880371 3.730824 BFGS: 71 13:59:32 301.225610 3.723938 BFGS: 72 13:59:32 300.571828 3.717098 BFGS: 73 13:59:33 299.918981 3.710256 BFGS: 74 13:59:33 299.267025 3.703443 BFGS: 75 13:59:33 298.615917 3.696637 BFGS: 76 13:59:33 297.965617 3.689821 BFGS: 77 13:59:34 297.316085 3.682995 BFGS: 78 13:59:34 296.667281 3.676160 BFGS: 79 13:59:34 296.019166 3.669314 BFGS: 80 13:59:34 295.371705 3.662459 BFGS: 81 13:59:35 294.724861 3.655593 BFGS: 82 13:59:35 294.078601 3.648718 BFGS: 83 13:59:35 293.432892 3.641832 BFGS: 84 13:59:35 292.787701 3.634935 BFGS: 85 13:59:36 292.142996 3.628075 BFGS: 86 13:59:36 291.498733 3.621378 BFGS: 87 13:59:36 290.854882 3.614679 BFGS: 88 13:59:36 290.211416 3.607969 BFGS: 89 13:59:37 289.568308 3.601249 BFGS: 90 13:59:37 288.925534 3.594518 BFGS: 91 13:59:37 288.283072 3.587775 BFGS: 92 13:59:38 287.640898 3.581021 BFGS: 93 13:59:38 286.998993 3.574256 BFGS: 94 13:59:38 286.357336 3.567479 BFGS: 95 13:59:38 285.715912 3.560690 BFGS: 96 13:59:39 285.074702 3.553888 BFGS: 97 13:59:39 284.433692 3.547074 BFGS: 98 13:59:39 283.792869 3.540248 BFGS: 99 13:59:39 283.152220 3.533408 BFGS: 100 13:59:40 282.511734 3.526556 BFGS: 101 13:59:40 281.871403 3.519690 BFGS: 102 13:59:40 281.231218 3.512811 BFGS: 103 13:59:41 280.591173 3.505918 BFGS: 104 13:59:41 279.951265 3.499021 BFGS: 105 13:59:41 279.311492 3.492110 BFGS: 106 13:59:42 278.671854 3.485185 BFGS: 107 13:59:42 278.032349 3.478246 BFGS: 108 13:59:42 277.392980 3.471293 BFGS: 109 13:59:43 276.753749 3.464325 BFGS: 110 13:59:43 276.114659 3.457342 BFGS: 111 13:59:43 275.475696 3.450408 BFGS: 112 13:59:44 274.836757 3.443485 BFGS: 113 13:59:44 274.197825 3.436550 BFGS: 114 13:59:44 273.558970 3.429642 BFGS: 115 13:59:45 272.920332 3.422724 BFGS: 116 13:59:45 272.281921 3.415805 BFGS: 117 13:59:45 271.643755 3.408915 BFGS: 118 13:59:46 271.005873 3.402029 BFGS: 119 13:59:46 270.368299 3.395129 BFGS: 120 13:59:46 269.731054 3.388213 BFGS: 121 13:59:47 269.094163 3.381433 BFGS: 122 13:59:47 268.457626 3.374815 BFGS: 123 13:59:47 267.821428 3.368182 BFGS: 124 13:59:48 267.185598 3.361536 BFGS: 125 13:59:48 266.550164 3.354875 BFGS: 126 13:59:48 265.915158 3.348201 BFGS: 127 13:59:49 265.280611 3.341512 BFGS: 128 13:59:49 264.646556 3.334810 BFGS: 129 13:59:49 264.013027 3.328094 BFGS: 130 13:59:49 263.380062 3.321364 BFGS: 131 13:59:50 262.747695 3.314621 BFGS: 132 13:59:50 262.115966 3.307866 BFGS: 133 13:59:50 261.484912 3.301097 BFGS: 134 13:59:51 260.854573 3.294316 BFGS: 135 13:59:51 260.224989 3.287522 BFGS: 136 13:59:51 259.596201 3.280716 BFGS: 137 13:59:52 258.968250 3.273899 BFGS: 138 13:59:52 258.341180 3.267070 BFGS: 139 13:59:52 257.715031 3.260230 BFGS: 140 13:59:53 257.089848 3.253380 BFGS: 141 13:59:53 256.465673 3.246519 BFGS: 142 13:59:53 255.842480 3.239787 BFGS: 143 13:59:54 255.220125 3.233057 BFGS: 144 13:59:54 254.598648 3.226314 BFGS: 145 13:59:54 253.978095 3.219681 BFGS: 146 13:59:55 253.358514 3.213079 BFGS: 147 13:59:55 252.739954 3.206470 BFGS: 148 13:59:55 252.122463 3.199851 BFGS: 149 13:59:56 251.506092 3.193222 BFGS: 150 13:59:56 250.890815 3.186665 BFGS: 151 13:59:56 250.276443 3.180107 BFGS: 152 13:59:57 249.663014 3.173539 BFGS: 153 13:59:57 249.050580 3.166961 BFGS: 154 13:59:57 248.439194 3.160373 BFGS: 155 13:59:58 247.828906 3.153833 BFGS: 156 13:59:58 247.219760 3.147342 BFGS: 157 13:59:58 246.611809 3.140843 BFGS: 158 13:59:59 246.005105 3.134336 BFGS: 159 13:59:59 245.399696 3.127823 BFGS: 160 13:59:59 244.795631 3.121303 BFGS: 161 14:00:00 244.192958 3.114778 BFGS: 162 14:00:00 243.591724 3.108246 BFGS: 163 14:00:00 242.991973 3.101710 BFGS: 164 14:00:01 242.393752 3.095170 BFGS: 165 14:00:01 241.797103 3.088640 BFGS: 166 14:00:01 241.202135 3.082170 BFGS: 167 14:00:02 240.608956 3.075696 BFGS: 168 14:00:02 240.017604 3.069220 BFGS: 169 14:00:02 239.428111 3.062755 BFGS: 170 14:00:03 238.840509 3.056326 BFGS: 171 14:00:03 238.254830 3.049895 BFGS: 172 14:00:03 237.671105 3.043465 BFGS: 173 14:00:03 237.089361 3.037033 BFGS: 174 14:00:04 236.509626 3.030602 BFGS: 175 14:00:04 235.931925 3.024172 BFGS: 176 14:00:04 235.356279 3.017743 BFGS: 177 14:00:05 234.782712 3.011316 BFGS: 178 14:00:05 234.211241 3.004891 BFGS: 179 14:00:05 233.641885 2.998507 BFGS: 180 14:00:06 233.074653 2.992154 BFGS: 181 14:00:06 232.509560 2.985803 BFGS: 182 14:00:07 231.946620 2.979456 BFGS: 183 14:00:07 231.385804 2.973172 BFGS: 184 14:00:07 230.827030 2.966895 BFGS: 185 14:00:08 230.270308 2.960621 BFGS: 186 14:00:08 229.715649 2.954351 BFGS: 187 14:00:08 229.163062 2.948086 BFGS: 188 14:00:09 228.612557 2.941825 BFGS: 189 14:00:09 228.064139 2.935569 BFGS: 190 14:00:09 227.517816 2.929318 BFGS: 191 14:00:10 226.973591 2.923073 BFGS: 192 14:00:10 226.431469 2.916833 BFGS: 193 14:00:10 225.891451 2.910599 BFGS: 194 14:00:10 225.353540 2.904371 BFGS: 195 14:00:11 224.817735 2.898150 BFGS: 196 14:00:11 224.284037 2.891935 BFGS: 197 14:00:11 223.752444 2.885727 BFGS: 198 14:00:12 223.222954 2.879526 BFGS: 199 14:00:12 222.695564 2.873333 BFGS: 200 14:00:12 222.170271 2.867146 BFGS: 201 14:00:13 221.647069 2.860968 BFGS: 202 14:00:13 221.125954 2.854797 BFGS: 203 14:00:13 220.606920 2.848634 BFGS: 204 14:00:14 220.089960 2.842479 BFGS: 205 14:00:14 219.575068 2.836332 BFGS: 206 14:00:14 219.062237 2.830194 BFGS: 207 14:00:15 218.551459 2.824064 BFGS: 208 14:00:15 218.042724 2.817943 BFGS: 209 14:00:15 217.536025 2.811831 BFGS: 210 14:00:16 217.031352 2.805728 BFGS: 211 14:00:16 216.528697 2.799633 BFGS: 212 14:00:16 216.028048 2.793548 BFGS: 213 14:00:17 215.529397 2.787472 BFGS: 214 14:00:17 215.032708 2.781582 BFGS: 215 14:00:17 214.537913 2.775733 BFGS: 216 14:00:18 214.045000 2.769893 BFGS: 217 14:00:18 213.553958 2.764061 BFGS: 218 14:00:18 213.064778 2.758238 BFGS: 219 14:00:19 212.577450 2.752424 BFGS: 220 14:00:19 212.091963 2.746618 BFGS: 221 14:00:19 211.608307 2.740822 BFGS: 222 14:00:19 211.126466 2.735044 BFGS: 223 14:00:20 210.646413 2.729300 BFGS: 224 14:00:20 210.168113 2.723598 BFGS: 225 14:00:20 209.691547 2.717906 BFGS: 226 14:00:21 209.216707 2.712222 BFGS: 227 14:00:21 208.743583 2.706548 BFGS: 228 14:00:21 208.272165 2.700883 BFGS: 229 14:00:22 207.802445 2.695227 BFGS: 230 14:00:22 207.334412 2.689581 BFGS: 231 14:00:22 206.868059 2.683944 BFGS: 232 14:00:23 206.403375 2.678317 BFGS: 233 14:00:23 205.940351 2.672699 BFGS: 234 14:00:23 205.478975 2.667094 BFGS: 235 14:00:24 205.019233 2.661498 BFGS: 236 14:00:24 204.561115 2.655912 BFGS: 237 14:00:24 204.104611 2.650335 BFGS: 238 14:00:25 203.649714 2.644767 BFGS: 239 14:00:25 203.196414 2.639209 BFGS: 240 14:00:25 202.744703 2.633661 BFGS: 241 14:00:26 202.294572 2.628122 BFGS: 242 14:00:26 201.846012 2.622592 BFGS: 243 14:00:26 201.399014 2.617072 BFGS: 244 14:00:27 200.953572 2.611561 BFGS: 245 14:00:27 200.509676 2.606060 BFGS: 246 14:00:27 200.067318 2.600569 BFGS: 247 14:00:28 199.626489 2.595089 BFGS: 248 14:00:28 199.187147 2.589657 BFGS: 249 14:00:28 198.749258 2.584258 BFGS: 250 14:00:29 198.312810 2.578872 BFGS: 251 14:00:29 197.877755 2.573632 BFGS: 252 14:00:29 197.444021 2.568399 BFGS: 253 14:00:29 197.011603 2.563174 BFGS: 254 14:00:30 196.580492 2.557957 BFGS: 255 14:00:30 196.150684 2.552747 BFGS: 256 14:00:30 195.722172 2.547545 BFGS: 257 14:00:31 195.294950 2.542351 BFGS: 258 14:00:31 194.869014 2.537165 BFGS: 259 14:00:31 194.444354 2.532028 BFGS: 260 14:00:32 194.020944 2.526994 BFGS: 261 14:00:32 193.598749 2.521979 BFGS: 262 14:00:32 193.177759 2.516971 BFGS: 263 14:00:33 192.757971 2.511970 BFGS: 264 14:00:33 192.339381 2.506976 BFGS: 265 14:00:33 191.921985 2.501990 BFGS: 266 14:00:34 191.505780 2.497010 BFGS: 267 14:00:34 191.090762 2.492038 BFGS: 268 14:00:34 190.676928 2.487073 BFGS: 269 14:00:35 190.264274 2.482115 BFGS: 270 14:00:35 189.852798 2.477164 BFGS: 271 14:00:35 189.442496 2.472221 BFGS: 272 14:00:35 189.033365 2.467284 BFGS: 273 14:00:36 188.625403 2.462375 BFGS: 274 14:00:36 188.218603 2.457502 BFGS: 275 14:00:36 187.812964 2.452637 BFGS: 276 14:00:37 187.408483 2.447778 BFGS: 277 14:00:37 187.005158 2.442927 BFGS: 278 14:00:37 186.602986 2.438083 BFGS: 279 14:00:37 186.201965 2.433246 BFGS: 280 14:00:38 185.802091 2.428416 BFGS: 281 14:00:38 185.403364 2.423593 BFGS: 282 14:00:38 185.005780 2.418777 BFGS: 283 14:00:38 184.609337 2.413969 BFGS: 284 14:00:39 184.214033 2.409168 BFGS: 285 14:00:39 183.819866 2.404374 BFGS: 286 14:00:39 183.426833 2.399588 BFGS: 287 14:00:39 183.034933 2.394809 BFGS: 288 14:00:40 182.644163 2.390037 BFGS: 289 14:00:40 182.254495 2.385455 BFGS: 290 14:00:40 181.865843 2.380955 BFGS: 291 14:00:41 181.478193 2.376461 BFGS: 292 14:00:41 181.091544 2.371975 BFGS: 293 14:00:41 180.705896 2.367495 BFGS: 294 14:00:42 180.321248 2.363025 BFGS: 295 14:00:42 179.937597 2.358598 BFGS: 296 14:00:42 179.554943 2.354178 BFGS: 297 14:00:42 179.173283 2.349765 BFGS: 298 14:00:43 178.792617 2.345359 BFGS: 299 14:00:43 178.412946 2.340960 BFGS: 300 14:00:43 178.034259 2.336683 BFGS: 301 14:00:44 177.656554 2.332420 BFGS: 302 14:00:44 177.279831 2.328163 BFGS: 303 14:00:44 176.904090 2.323913 BFGS: 304 14:00:45 176.529329 2.319669 BFGS: 305 14:00:45 176.155548 2.315432 BFGS: 306 14:00:45 175.782747 2.311201 BFGS: 307 14:00:46 175.410924 2.306977 BFGS: 308 14:00:46 175.040080 2.302759 BFGS: 309 14:00:46 174.670212 2.298547 BFGS: 310 14:00:46 174.301321 2.294342 BFGS: 311 14:00:47 173.933406 2.290143 BFGS: 312 14:00:47 173.566465 2.285951 BFGS: 313 14:00:47 173.200499 2.281765 BFGS: 314 14:00:48 172.835505 2.277586 BFGS: 315 14:00:48 172.471484 2.273413 BFGS: 316 14:00:48 172.108433 2.269246 BFGS: 317 14:00:49 171.746352 2.265086 BFGS: 318 14:00:49 171.385240 2.260932 BFGS: 319 14:00:49 171.025096 2.256785 BFGS: 320 14:00:49 170.665918 2.252644 BFGS: 321 14:00:50 170.307705 2.248509 BFGS: 322 14:00:50 169.950456 2.244381 BFGS: 323 14:00:50 169.594169 2.240259 BFGS: 324 14:00:51 169.238844 2.236144 BFGS: 325 14:00:51 168.884477 2.232034 BFGS: 326 14:00:51 168.531069 2.227931 BFGS: 327 14:00:52 168.178617 2.223835 BFGS: 328 14:00:52 167.827120 2.219745 BFGS: 329 14:00:52 167.476576 2.215661 BFGS: 330 14:00:53 167.126983 2.211583 BFGS: 331 14:00:53 166.778340 2.207512 BFGS: 332 14:00:53 166.430644 2.203447 BFGS: 333 14:00:54 166.083894 2.199388 BFGS: 334 14:00:54 165.738088 2.195335 BFGS: 335 14:00:54 165.393223 2.191289 BFGS: 336 14:00:54 165.049294 2.187319 BFGS: 337 14:00:55 164.706303 2.183370 BFGS: 338 14:00:55 164.364250 2.179428 BFGS: 339 14:00:55 164.023132 2.175491 BFGS: 340 14:00:56 163.682948 2.171559 BFGS: 341 14:00:56 163.343695 2.167634 BFGS: 342 14:00:56 163.005371 2.163714 BFGS: 343 14:00:57 162.667972 2.159799 BFGS: 344 14:00:57 162.331497 2.155891 BFGS: 345 14:00:57 161.995942 2.152035 BFGS: 346 14:00:58 161.661306 2.148202 BFGS: 347 14:00:58 161.327590 2.144375 BFGS: 348 14:00:58 160.994790 2.140554 BFGS: 349 14:00:58 160.662904 2.136738 BFGS: 350 14:00:59 160.331929 2.132929 BFGS: 351 14:00:59 160.001860 2.129125 BFGS: 352 14:00:59 159.672697 2.125326 BFGS: 353 14:01:00 159.344434 2.121534 BFGS: 354 14:01:00 159.017069 2.117747 BFGS: 355 14:01:00 158.690600 2.113965 BFGS: 356 14:01:01 158.365022 2.110189 BFGS: 357 14:01:01 158.040332 2.106419 BFGS: 358 14:01:01 157.716528 2.102655 BFGS: 359 14:01:02 157.393607 2.098896 BFGS: 360 14:01:02 157.071563 2.095144 BFGS: 361 14:01:02 156.750386 2.091402 BFGS: 362 14:01:02 156.430071 2.087665 BFGS: 363 14:01:03 156.110616 2.083932 BFGS: 364 14:01:03 155.792018 2.080203 BFGS: 365 14:01:03 155.474273 2.076479 BFGS: 366 14:01:04 155.157379 2.072760 BFGS: 367 14:01:04 154.841331 2.069045 BFGS: 368 14:01:04 154.526128 2.065335 BFGS: 369 14:01:05 154.211765 2.061639 BFGS: 370 14:01:05 153.898223 2.058028 BFGS: 371 14:01:05 153.585484 2.054421 BFGS: 372 14:01:06 153.273544 2.050825 BFGS: 373 14:01:06 152.962362 2.047243 BFGS: 374 14:01:06 152.651919 2.043665 BFGS: 375 14:01:07 152.342211 2.040091 BFGS: 376 14:01:07 152.033236 2.036521 BFGS: 377 14:01:07 151.724992 2.032955 BFGS: 378 14:01:08 151.417477 2.029393 BFGS: 379 14:01:08 151.110688 2.025835 BFGS: 380 14:01:08 150.804622 2.022281 BFGS: 381 14:01:08 150.499279 2.018732 BFGS: 382 14:01:09 150.194656 2.015186 BFGS: 383 14:01:09 149.890750 2.011644 BFGS: 384 14:01:09 149.587561 2.008107 BFGS: 385 14:01:10 149.285085 2.004573 BFGS: 386 14:01:10 148.983320 2.001044 BFGS: 387 14:01:10 148.682265 1.997533 BFGS: 388 14:01:10 148.381917 1.994049 BFGS: 389 14:01:11 148.082274 1.990569 BFGS: 390 14:01:11 147.783336 1.987094 BFGS: 391 14:01:11 147.485099 1.983623 BFGS: 392 14:01:12 147.187563 1.980156 BFGS: 393 14:01:12 146.890724 1.976694 BFGS: 394 14:01:12 146.594582 1.973235 BFGS: 395 14:01:13 146.299133 1.969781 BFGS: 396 14:01:13 146.004377 1.966342 BFGS: 397 14:01:13 145.710301 1.962960 BFGS: 398 14:01:14 145.416885 1.959742 BFGS: 399 14:01:14 145.124086 1.956573 BFGS: 400 14:01:14 144.831894 1.953408 BFGS: 401 14:01:15 144.540309 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14:09:03 1.226493 0.072868 BFGS: 1880 14:09:04 1.218218 0.072536 BFGS: 1881 14:09:04 1.209990 0.072205 BFGS: 1882 14:09:04 1.201808 0.071875 BFGS: 1883 14:09:05 1.193674 0.071547 BFGS: 1884 14:09:05 1.185586 0.071219 BFGS: 1885 14:09:06 1.177544 0.070893 BFGS: 1886 14:09:06 1.169549 0.070568 BFGS: 1887 14:09:07 1.161599 0.070243 BFGS: 1888 14:09:07 1.153690 0.069920 BFGS: 1889 14:09:07 1.145820 0.069598 BFGS: 1890 14:09:08 1.137990 0.069277 BFGS: 1891 14:09:08 1.130200 0.068957 BFGS: 1892 14:09:09 1.122449 0.068637 BFGS: 1893 14:09:09 1.114737 0.068319 BFGS: 1894 14:09:10 1.107064 0.068001 BFGS: 1895 14:09:10 1.099430 0.067685 BFGS: 1896 14:09:11 1.091835 0.067369 BFGS: 1897 14:09:11 1.084278 0.067055 BFGS: 1898 14:09:12 1.076759 0.066741 BFGS: 1899 14:09:12 1.069278 0.066428 BFGS: 1900 14:09:13 1.061836 0.066116 BFGS: 1901 14:09:13 1.054430 0.065806 BFGS: 1902 14:09:14 1.047063 0.065496 BFGS: 1903 14:09:14 1.039733 0.065187 BFGS: 1904 14:09:14 1.032440 0.064879 BFGS: 1905 14:09:15 1.025184 0.064572 BFGS: 1906 14:09:15 1.017965 0.064265 BFGS: 1907 14:09:16 1.010783 0.063960 BFGS: 1908 14:09:16 1.003638 0.063656 BFGS: 1909 14:09:16 0.996528 0.063352 BFGS: 1910 14:09:17 0.989453 0.063049 BFGS: 1911 14:09:17 0.982411 0.062746 BFGS: 1912 14:09:18 0.975403 0.062443 BFGS: 1913 14:09:18 0.968429 0.062140 BFGS: 1914 14:09:19 0.961487 0.061837 BFGS: 1915 14:09:19 0.954579 0.061535 BFGS: 1916 14:09:19 0.947704 0.061232 BFGS: 1917 14:09:20 0.940862 0.060929 BFGS: 1918 14:09:20 0.934052 0.060627 BFGS: 1919 14:09:20 0.927275 0.060324 BFGS: 1920 14:09:21 0.920531 0.060022 BFGS: 1921 14:09:21 0.913820 0.059720 BFGS: 1922 14:09:22 0.907140 0.059417 BFGS: 1923 14:09:22 0.900494 0.059116 BFGS: 1924 14:09:22 0.893879 0.058814 BFGS: 1925 14:09:23 0.887296 0.058512 BFGS: 1926 14:09:23 0.880745 0.058211 BFGS: 1927 14:09:24 0.874226 0.057909 BFGS: 1928 14:09:24 0.867739 0.057609 BFGS: 1929 14:09:24 0.861283 0.057308 BFGS: 1930 14:09:25 0.854859 0.057008 BFGS: 1931 14:09:25 0.848467 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14:09:45 0.553149 0.041475 BFGS: 1985 14:09:45 0.548369 0.041204 BFGS: 1986 14:09:45 0.543618 0.040933 BFGS: 1987 14:09:46 0.538896 0.040663 BFGS: 1988 14:09:46 0.534202 0.040394 BFGS: 1989 14:09:46 0.529536 0.040125 BFGS: 1990 14:09:47 0.524899 0.039858 BFGS: 1991 14:09:47 0.520290 0.039590 BFGS: 1992 14:09:48 0.515709 0.039324 BFGS: 1993 14:09:48 0.511156 0.039058 BFGS: 1994 14:09:49 0.506631 0.038793 BFGS: 1995 14:09:49 0.502135 0.038528 BFGS: 1996 14:09:49 0.497666 0.038265 BFGS: 1997 14:09:50 0.493226 0.038001 BFGS: 1998 14:09:50 0.488813 0.037739 BFGS: 1999 14:09:50 0.484429 0.037477 BFGS: 2000 14:09:51 0.480072 0.037216 BFGS: 2001 14:09:51 0.475743 0.036955 BFGS: 2002 14:09:52 0.471442 0.036695 BFGS: 2003 14:09:52 0.467168 0.036436 BFGS: 2004 14:09:53 0.462922 0.036178 BFGS: 2005 14:09:53 0.458704 0.035920 BFGS: 2006 14:09:54 0.454514 0.035662 BFGS: 2007 14:09:54 0.450351 0.035406 BFGS: 2008 14:09:54 0.446216 0.035150 BFGS: 2009 14:09:55 0.442108 0.034894 BFGS: 2010 14:09:55 0.438027 0.034640 BFGS: 2011 14:09:56 0.433974 0.034385 BFGS: 2012 14:09:56 0.429948 0.034132 BFGS: 2013 14:09:57 0.425950 0.033879 BFGS: 2014 14:09:57 0.421978 0.033627 BFGS: 2015 14:09:57 0.418034 0.033375 BFGS: 2016 14:09:58 0.414117 0.033124 BFGS: 2017 14:09:58 0.410228 0.032874 BFGS: 2018 14:09:58 0.406365 0.032624 BFGS: 2019 14:09:59 0.402529 0.032375 BFGS: 2020 14:09:59 0.398719 0.032127 BFGS: 2021 14:09:59 0.394937 0.031879 BFGS: 2022 14:10:00 0.391182 0.031631 BFGS: 2023 14:10:00 0.387453 0.031384 BFGS: 2024 14:10:01 0.383751 0.031154 BFGS: 2025 14:10:01 0.380075 0.031052 BFGS: 2026 14:10:01 0.376425 0.030949 BFGS: 2027 14:10:02 0.372801 0.030846 BFGS: 2028 14:10:02 0.369203 0.030742 BFGS: 2029 14:10:02 0.365630 0.030637 BFGS: 2030 14:10:03 0.362084 0.030531 BFGS: 2031 14:10:03 0.358562 0.030424 BFGS: 2032 14:10:03 0.355066 0.030317 BFGS: 2033 14:10:04 0.351596 0.030209 BFGS: 2034 14:10:04 0.348151 0.030101 BFGS: 2035 14:10:04 0.344730 0.029991 BFGS: 2036 14:10:05 0.341331 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14:10:21 0.189862 0.023560 BFGS: 2090 14:10:21 0.187493 0.023429 BFGS: 2091 14:10:22 0.185140 0.023298 BFGS: 2092 14:10:22 0.182805 0.023167 BFGS: 2093 14:10:22 0.180486 0.023035 BFGS: 2094 14:10:23 0.178185 0.022903 BFGS: 2095 14:10:23 0.175899 0.022771 BFGS: 2096 14:10:23 0.173631 0.022638 BFGS: 2097 14:10:24 0.171380 0.022506 BFGS: 2098 14:10:24 0.169145 0.022372 BFGS: 2099 14:10:24 0.166926 0.022239 BFGS: 2100 14:10:24 0.164725 0.022105 BFGS: 2101 14:10:25 0.162540 0.021971 BFGS: 2102 14:10:25 0.160372 0.021837 BFGS: 2103 14:10:25 0.158220 0.021702 BFGS: 2104 14:10:26 0.156085 0.021567 BFGS: 2105 14:10:26 0.153967 0.021432 BFGS: 2106 14:10:26 0.151865 0.021297 BFGS: 2107 14:10:27 0.149780 0.021161 BFGS: 2108 14:10:27 0.147712 0.021025 BFGS: 2109 14:10:27 0.145660 0.020889 BFGS: 2110 14:10:28 0.143624 0.020753 BFGS: 2111 14:10:28 0.141605 0.020616 BFGS: 2112 14:10:28 0.139603 0.020479 BFGS: 2113 14:10:28 0.137617 0.020342 BFGS: 2114 14:10:29 0.135648 0.020196 BFGS: 2115 14:10:29 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BFGS: 2168 14:10:45 0.052885 0.010649 BFGS: 2169 14:10:46 0.051772 0.010576 BFGS: 2170 14:10:46 0.050674 0.010502 BFGS: 2171 14:10:46 0.049590 0.010428 BFGS: 2172 14:10:47 0.048521 0.010354 BFGS: 2173 14:10:47 0.047466 0.010279 BFGS: 2174 14:10:47 0.046425 0.010204 BFGS: 2175 14:10:48 0.045399 0.010128 BFGS: 2176 14:10:48 0.044387 0.010158 BFGS: 2177 14:10:48 0.043389 0.010200 BFGS: 2178 14:10:49 0.042405 0.010241 BFGS: 2179 14:10:49 0.041435 0.010282 BFGS: 2180 14:10:49 0.040480 0.010323 BFGS: 2181 14:10:49 0.039538 0.010364 BFGS: 2182 14:10:50 0.038611 0.010403 BFGS: 2183 14:10:50 0.037698 0.010443 BFGS: 2184 14:10:50 0.036798 0.010482 BFGS: 2185 14:10:51 0.035913 0.010520 BFGS: 2186 14:10:51 0.035041 0.010558 BFGS: 2187 14:10:51 0.034184 0.010595 BFGS: 2188 14:10:52 0.033340 0.010631 BFGS: 2189 14:10:52 0.032510 0.010667 BFGS: 2190 14:10:52 0.031694 0.010673 BFGS: 2191 14:10:53 0.030890 0.010540 BFGS: 2192 14:10:53 0.030099 0.010407 BFGS: 2193 14:10:53 0.029321 0.010276 BFGS: 2194 14:10:54 0.028555 0.010146 BFGS: 2195 14:10:54 0.027801 0.010018 BFGS: 2196 14:10:54 0.027059 0.009890 BFGS: 2197 14:10:55 0.026330 0.009763 BFGS: 2198 14:10:55 0.025614 0.009638 BFGS: 2199 14:10:55 0.024909 0.009513 BFGS: 2200 14:10:56 0.024217 0.009390 BFGS: 2201 14:10:56 0.023538 0.009267 BFGS: 2202 14:10:56 0.022870 0.009146 BFGS: 2203 14:10:57 0.022215 0.009025 BFGS: 2204 14:10:57 0.021572 0.008906 BFGS: 2205 14:10:57 0.020941 0.008787 BFGS: 2206 14:10:58 0.020323 0.008669 BFGS: 2207 14:10:58 0.019717 0.008552 BFGS: 2208 14:10:58 0.019123 0.008436 BFGS: 2209 14:10:59 0.018541 0.008321 BFGS: 2210 14:10:59 0.017972 0.008206 BFGS: 2211 14:10:59 0.017414 0.008092 BFGS: 2212 14:11:00 0.016869 0.007979 BFGS: 2213 14:11:00 0.016336 0.007867 BFGS: 2214 14:11:00 0.015815 0.007755 BFGS: 2215 14:11:01 0.015305 0.007645 BFGS: 2216 14:11:01 0.014805 0.007534 BFGS: 2217 14:11:01 0.014315 0.007425 BFGS: 2218 14:11:02 0.013834 0.007316 BFGS: 2219 14:11:02 0.013364 0.007208 BFGS: 2220 14:11:02 0.012904 0.007100 BFGS: 2221 14:11:03 0.012454 0.006994 BFGS: 2222 14:11:03 0.012013 0.006887 BFGS: 2223 14:11:03 0.011582 0.006782 BFGS: 2224 14:11:04 0.011161 0.006677 BFGS: 2225 14:11:04 0.010750 0.006572 BFGS: 2226 14:11:04 0.010348 0.006468 BFGS: 2227 14:11:05 0.009956 0.006365 BFGS: 2228 14:11:05 0.009573 0.006262 BFGS: 2229 14:11:05 0.009197 0.006160 BFGS: 2230 14:11:05 0.008829 0.006059 BFGS: 2231 14:11:06 0.008469 0.005958 BFGS: 2232 14:11:06 0.008117 0.005858 BFGS: 2233 14:11:06 0.007773 0.005758 BFGS: 2234 14:11:07 0.007437 0.005659 BFGS: 2235 14:11:07 0.007108 0.005561 BFGS: 2236 14:11:07 0.006788 0.005464 BFGS: 2237 14:11:08 0.006475 0.005367 BFGS: 2238 14:11:08 0.006170 0.005271 BFGS: 2239 14:11:08 0.005873 0.005175 BFGS: 2240 14:11:09 0.005583 0.005080 BFGS: 2241 14:11:09 0.005302 0.004986 BFGS: 2242 14:11:09 0.005027 0.004893 BFGS: 2243 14:11:10 0.004760 0.004800 BFGS: 2244 14:11:10 0.004501 0.004708 BFGS: 2245 14:11:10 0.004249 0.004616 BFGS: 2246 14:11:11 0.004004 0.004526 BFGS: 2247 14:11:11 0.003767 0.004436 BFGS: 2248 14:11:11 0.003537 0.004347 BFGS: 2249 14:11:11 0.003314 0.004259 BFGS: 2250 14:11:12 0.003099 0.004171 BFGS: 2251 14:11:12 0.002891 0.004085 BFGS: 2252 14:11:12 0.002691 0.003999 BFGS: 2253 14:11:13 0.002498 0.003914 BFGS: 2254 14:11:13 0.002312 0.003830 BFGS: 2255 14:11:13 0.002134 0.003747 BFGS: 2256 14:11:14 0.001963 0.003665 BFGS: 2257 14:11:14 0.001799 0.003584 BFGS: 2258 14:11:14 0.001643 0.003504 BFGS: 2259 14:11:15 0.001495 0.003425 BFGS: 2260 14:11:15 0.001355 0.003348 BFGS: 2261 14:11:15 0.001222 0.003272 BFGS: 2262 14:11:16 0.001097 0.003197 BFGS: 2263 14:11:16 0.000980 0.003124 BFGS: 2264 14:11:16 0.000871 0.003052 BFGS: 2265 14:11:17 0.000768 0.002981 BFGS: 2266 14:11:17 0.000674 0.002912 BFGS: 2267 14:11:17 0.000587 0.002844 BFGS: 2268 14:11:17 0.000507 0.002778 BFGS: 2269 14:11:18 0.000435 0.002712 BFGS: 2270 14:11:18 0.000371 0.002648 BFGS: 2271 14:11:18 0.000313 0.002585 BFGS: 2272 14:11:19 0.000263 0.002523 BFGS: 2273 14:11:19 0.000220 0.002216 BFGS: 2274 14:11:19 0.000182 0.001899 BFGS: 2275 14:11:20 0.000150 0.001933 BFGS: 2276 14:11:20 0.000123 0.002103 BFGS: 2277 14:11:20 0.000102 0.002266 BFGS: 2278 14:11:21 0.000087 0.002418 BFGS: 2279 14:11:21 0.000076 0.002556 BFGS: 2280 14:11:21 0.000070 0.002665 BFGS: 2281 14:11:22 0.000067 0.002618 BFGS: 2282 14:11:22 0.000061 0.002486 BFGS: 2283 14:11:22 0.000055 0.002369 BFGS: 2284 14:11:23 0.000049 0.002225 BFGS: 2285 14:11:23 0.000043 0.002081 BFGS: 2286 14:11:23 0.000037 0.001938 BFGS: 2287 14:11:24 0.000032 0.001794 BFGS: 2288 14:11:24 0.000027 0.001650 BFGS: 2289 14:11:24 0.000022 0.001505 BFGS: 2290 14:11:25 0.000018 0.001361 BFGS: 2291 14:11:25 0.000015 0.001217 BFGS: 2292 14:11:25 0.000011 0.001073 BFGS: 2293 14:11:26 0.000009 0.000929 BFGS: 2294 14:11:26 0.000006 0.000785 BFGS: 2295 14:11:27 0.000004 0.000641 BFGS: 2296 14:11:27 0.000002 0.000497 BFGS: 2297 14:11:27 0.000001 0.000353 BFGS: 2298 14:11:28 0.000000 0.000208 BFGS: 2299 14:11:28 0.000000 0.000064 BFGS: 2300 14:11:28 0.000000 0.000000 BFGS: 2301 14:11:29 0.000000 0.000000 Minimization converged after 2301 steps. Maximum force component: 9.392461556159161e-12 eV/Angstrom Maximum stress component: 9.653876729214928e-15 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.25292873e-31 1.35482097e-01 8.83778761e-01] [0.00000000e+00 8.64517903e-01 8.83778761e-01] [3.64517903e-01 5.00000000e-01 3.83778761e-01] [6.35482097e-01 5.00000000e-01 3.83778761e-01] [5.00000000e-01 6.35482097e-01 6.16221239e-01] [5.00000000e-01 3.64517903e-01 6.16221239e-01] [1.35482097e-01 0.00000000e+00 1.16221239e-01] [8.64517903e-01 0.00000000e+00 1.16221239e-01] [0.00000000e+00 1.31757602e-01 7.47205442e-01] [5.75865482e-32 8.68242398e-01 7.47205442e-01] [3.68242398e-01 5.00000000e-01 2.47205442e-01] [6.31757602e-01 5.00000000e-01 2.47205442e-01] [5.00000000e-01 6.31757602e-01 7.52794558e-01] [5.00000000e-01 3.68242398e-01 7.52794558e-01] [1.31757602e-01 0.00000000e+00 2.52794558e-01] [8.68242398e-01 0.00000000e+00 2.52794558e-01] [7.20977521e-34 3.42172528e-01 5.30399702e-01] [2.91623964e-32 6.57827472e-01 5.30399702e-01] [1.57827472e-01 5.00000000e-01 3.03997021e-02] [8.42172528e-01 5.00000000e-01 3.03997021e-02] [5.00000000e-01 8.42172528e-01 9.69600298e-01] [5.00000000e-01 1.57827472e-01 9.69600298e-01] [3.42172528e-01 6.40133383e-33 4.69600298e-01] [6.57827472e-01 0.00000000e+00 4.69600298e-01] [0.00000000e+00 1.42540887e-01 4.52406751e-01] [1.02990136e-32 8.57459113e-01 4.52406751e-01] [3.57459113e-01 5.00000000e-01 9.52406751e-01] [6.42540887e-01 5.00000000e-01 9.52406751e-01] [5.00000000e-01 6.42540887e-01 4.75932494e-02] [5.00000000e-01 3.57459113e-01 4.75932494e-02] [1.42540887e-01 0.00000000e+00 5.47593249e-01] [8.57459113e-01 1.42575163e-32 5.47593249e-01] [4.69031108e-32 3.66291349e-01 6.91014273e-01] [1.40884105e-31 6.33708651e-01 6.91014273e-01] [1.33708651e-01 5.00000000e-01 1.91014273e-01] [8.66291349e-01 5.00000000e-01 1.91014273e-01] [5.00000000e-01 8.66291349e-01 8.08985727e-01] [5.00000000e-01 1.33708651e-01 8.08985727e-01] [3.66291349e-01 0.00000000e+00 3.08985727e-01] [6.33708651e-01 0.00000000e+00 3.08985727e-01] [2.03336959e-01 3.53750923e-01 4.56103904e-01] [7.96663041e-01 6.46249077e-01 4.56103904e-01] [1.46249077e-01 7.03336959e-01 9.56103904e-01] [8.53750923e-01 2.96663041e-01 9.56103904e-01] [2.96663041e-01 8.53750923e-01 4.38960964e-02] [7.03336959e-01 1.46249077e-01 4.38960964e-02] [3.53750923e-01 2.03336959e-01 5.43896096e-01] [6.46249077e-01 7.96663041e-01 5.43896096e-01] [2.96663041e-01 1.46249077e-01 4.38960964e-02] [7.03336959e-01 8.53750923e-01 4.38960964e-02] [3.53750923e-01 7.96663041e-01 5.43896096e-01] [6.46249077e-01 2.03336959e-01 5.43896096e-01] [2.03336959e-01 6.46249077e-01 4.56103904e-01] [7.96663041e-01 3.53750923e-01 4.56103904e-01] [1.46249077e-01 2.96663041e-01 9.56103904e-01] [8.53750923e-01 7.03336959e-01 9.56103904e-01] [1.34085108e-01 2.09955121e-01 6.19887014e-01] [8.65914892e-01 7.90044879e-01 6.19887014e-01] [2.90044879e-01 6.34085108e-01 1.19887014e-01] [7.09955121e-01 3.65914892e-01 1.19887014e-01] [3.65914892e-01 7.09955121e-01 8.80112986e-01] [6.34085108e-01 2.90044879e-01 8.80112986e-01] [2.09955121e-01 1.34085108e-01 3.80112986e-01] [7.90044879e-01 8.65914892e-01 3.80112986e-01] [3.65914892e-01 2.90044879e-01 8.80112986e-01] [6.34085108e-01 7.09955121e-01 8.80112986e-01] [2.09955121e-01 8.65914892e-01 3.80112986e-01] [7.90044879e-01 1.34085108e-01 3.80112986e-01] [1.34085108e-01 7.90044879e-01 6.19887014e-01] [8.65914892e-01 2.09955121e-01 6.19887014e-01] [2.90044879e-01 3.65914892e-01 1.19887014e-01] [7.09955121e-01 6.34085108e-01 1.19887014e-01] [3.70165525e-01 1.30538888e-01 7.08945186e-01] [6.29834475e-01 8.69461112e-01 7.08945186e-01] [3.69461112e-01 8.70165525e-01 2.08945186e-01] [6.30538888e-01 1.29834475e-01 2.08945186e-01] [1.29834475e-01 6.30538888e-01 7.91054814e-01] [8.70165525e-01 3.69461112e-01 7.91054814e-01] [1.30538888e-01 3.70165525e-01 2.91054814e-01] [8.69461112e-01 6.29834475e-01 2.91054814e-01] [1.29834475e-01 3.69461112e-01 7.91054814e-01] [8.70165525e-01 6.30538888e-01 7.91054814e-01] [1.30538888e-01 6.29834475e-01 2.91054814e-01] [8.69461112e-01 3.70165525e-01 2.91054814e-01] [3.70165525e-01 8.69461112e-01 7.08945186e-01] [6.29834475e-01 1.30538888e-01 7.08945186e-01] [3.69461112e-01 1.29834475e-01 2.08945186e-01] [6.30538888e-01 8.70165525e-01 2.08945186e-01] [2.73093370e-01 3.69285039e-01 6.91106253e-01] [7.26906630e-01 6.30714961e-01 6.91106253e-01] [1.30714961e-01 7.73093370e-01 1.91106253e-01] [8.69285039e-01 2.26906630e-01 1.91106253e-01] [2.26906630e-01 8.69285039e-01 8.08893747e-01] [7.73093370e-01 1.30714961e-01 8.08893747e-01] [3.69285039e-01 2.73093370e-01 3.08893747e-01] [6.30714961e-01 7.26906630e-01 3.08893747e-01] [2.26906630e-01 1.30714961e-01 8.08893747e-01] [7.73093370e-01 8.69285039e-01 8.08893747e-01] [3.69285039e-01 7.26906630e-01 3.08893747e-01] [6.30714961e-01 2.73093370e-01 3.08893747e-01] [2.73093370e-01 6.30714961e-01 6.91106253e-01] [7.26906630e-01 3.69285039e-01 6.91106253e-01] [1.30714961e-01 2.26906630e-01 1.91106253e-01] [8.69285039e-01 7.73093370e-01 1.91106253e-01]] cellpar = Cell([[21.180815060002356, 6.88263669856292e-37, 3.0483767841699855e-38], [7.874047808331073e-38, 21.180815060002352, -2.5735386698340386e-17], [3.88720662716739e-53, -6.631240037376617e-17, 47.71061215262057]]) 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 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-9.39246156e-12 -3.05204972e-49 -1.00285225e-43] [ 9.39246156e-12 3.05204972e-49 2.67427244e-43] [-3.49168297e-50 -9.39246156e-12 1.14121496e-29] [ 3.49168297e-50 9.39246156e-12 -1.14121496e-29] [ 9.39246156e-12 3.05204972e-49 2.00570436e-43] [-9.39246156e-12 -3.05204972e-49 -5.34854474e-43] [-3.49168297e-50 -9.39246156e-12 1.14121496e-29] [ 3.49168297e-50 9.39246156e-12 -1.14121496e-29] [ 9.39246156e-12 3.05204972e-49 5.34854474e-43] [-9.39246156e-12 -3.05204972e-49 -2.00570436e-43] [ 3.49168297e-50 9.39246156e-12 -1.14121496e-29] [-3.49168297e-50 -9.39246156e-12 1.14121496e-29] [-9.39246156e-12 -3.05204972e-49 -2.67427244e-43] [ 9.39246156e-12 3.05204972e-49 1.00285225e-43] [ 3.49168297e-50 9.39246156e-12 -1.14121496e-29] [-3.49168297e-50 -9.39246156e-12 1.14121496e-29] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 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 = [-9.65387673e-15 -9.65387673e-15 -1.11508144e-43 -7.51014196e-33 -1.77493707e-46 -2.89878537e-69] 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