element(s): ['O', 'Si'] AFLOW prototype label: A2B_aP24_1_16a_8a Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.8215', '4.2236399', '4.1878433', '89.1933', '83.3937', '84.6739', '0.2043295', '0.088942776', '0.57447236', '0.97819114', '0.35395728', '0.75737962', '0.04680046', '0.64753587', '0.21450843', '0.8027175', '0.22863735', '0.34421514', '0.33291893', '0.77471343', '0.62485469', '0.74138487', '0.75751151', '0.81546994', '0.3720041', '0.22221791', '0.1514872', '0.57197545', '0.1639884', '0.75055041', '0.47209035', '0.83577502', '0.23041548', '0.41954618', '0.2834376', '0.93638494', '0.59335149', '0.72603733', '0.038095454', '0.7236541', '0.94796845', '0.70319933', '0.391345', '0.047253492', '0.28581551', '0.23710695', '0.59096889', '0.90380192', '0.81236058', '0.39948492', '0.087101354', '0.87519661', '0.90170124', '0.40848631', '0.40494091', '0.92096678', '0.33754481', '0.67479818', '0.07296891', '0.647619', '0.34895939', '0.18381507', '0.28503095', '0.78757421', '0.81148042', '0.68868476', '0.54107124', '0.71048161', '0.17594135', '0.48227273', '0.29256365', '0.79812131', '0.70340176', '0.66291467', '0.91489766', '0.34989836', '0.32990743', '0.065612077'] model name: Sim_LAMMPS_Vashishta_BroughtonMeliVashishta_1997_SiO__SM_422553794879_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.2043295 0.08894278 0.57447236] [0.97819114 0.35395728 0.75737962] [0.04680046 0.64753587 0.21450843] [0.8027175 0.22863735 0.34421514] [0.33291893 0.77471343 0.62485469] [0.74138487 0.75751151 0.81546994] [0.3720041 0.22221791 0.1514872 ] [0.57197545 0.1639884 0.75055041] [0.47209035 0.83577502 0.23041548] [0.41954618 0.2834376 0.93638494] [0.59335149 0.72603733 0.03809545] [0.7236541 0.94796845 0.70319933] [0.391345 0.04725349 0.28581551] [0.23710695 0.59096889 0.90380192] [0.81236058 0.39948492 0.08710135] [0.87519661 0.90170124 0.40848631] [0.40494091 0.92096678 0.33754481] [0.67479818 0.07296891 0.647619 ] [0.34895939 0.18381507 0.28503095] [0.78757421 0.81148042 0.68868476] [0.54107124 0.71048161 0.17594135] [0.48227273 0.29256365 0.79812131] [0.70340176 0.66291467 0.91489766] [0.34989836 0.32990743 0.06561208]] spacegroup = 1 cell = [[2.8215, 0, 0], [1.1061855296112, 11.865548557655, 0], [1.3593879887205, 0.040348871060928, 11.737473845114]] ========================================= Step Time Energy fmax BFGS: 0 16:03:14 -33.593859 1.602122 BFGS: 1 16:03:14 -34.014461 1.359081 BFGS: 2 16:03:14 -34.574031 0.668357 BFGS: 3 16:03:14 -34.678979 0.394209 BFGS: 4 16:03:14 -34.700958 0.384542 BFGS: 5 16:03:14 -34.763524 0.388075 BFGS: 6 16:03:14 -34.770609 0.390017 BFGS: 7 16:03:14 -34.785750 0.386773 BFGS: 8 16:03:14 -34.804663 0.372357 BFGS: 9 16:03:14 -34.824743 0.352197 BFGS: 10 16:03:14 -34.845732 0.328810 BFGS: 11 16:03:14 -34.866721 0.303618 BFGS: 12 16:03:14 -34.886884 0.277544 BFGS: 13 16:03:14 -34.905596 0.251103 BFGS: 14 16:03:14 -34.922439 0.224647 BFGS: 15 16:03:14 -34.937175 0.198434 BFGS: 16 16:03:14 -34.949668 0.180769 BFGS: 17 16:03:14 -34.959881 0.160180 BFGS: 18 16:03:14 -34.967876 0.143444 BFGS: 19 16:03:14 -34.973844 0.137384 BFGS: 20 16:03:14 -34.978223 0.124900 BFGS: 21 16:03:14 -34.981543 0.118157 BFGS: 22 16:03:14 -34.985456 0.119204 BFGS: 23 16:03:14 -34.989976 0.120345 BFGS: 24 16:03:14 -34.992785 0.112587 BFGS: 25 16:03:14 -34.994447 0.077185 BFGS: 26 16:03:14 -34.995829 0.066081 BFGS: 27 16:03:14 -34.997318 0.060403 BFGS: 28 16:03:14 -34.998575 0.067527 BFGS: 29 16:03:14 -34.999614 0.063421 BFGS: 30 16:03:14 -35.000586 0.043621 BFGS: 31 16:03:14 -35.001458 0.037062 BFGS: 32 16:03:14 -35.002018 0.045991 BFGS: 33 16:03:14 -35.002314 0.042844 BFGS: 34 16:03:14 -35.002551 0.032056 BFGS: 35 16:03:14 -35.002867 0.025976 BFGS: 36 16:03:14 -35.003231 0.032857 BFGS: 37 16:03:14 -35.003540 0.032214 BFGS: 38 16:03:14 -35.003768 0.029196 BFGS: 39 16:03:14 -35.003974 0.027141 BFGS: 40 16:03:14 -35.004183 0.023136 BFGS: 41 16:03:14 -35.004356 0.024485 BFGS: 42 16:03:14 -35.004472 0.025734 BFGS: 43 16:03:14 -35.004568 0.021718 BFGS: 44 16:03:14 -35.004676 0.014582 BFGS: 45 16:03:14 -35.004775 0.015991 BFGS: 46 16:03:14 -35.004835 0.015098 BFGS: 47 16:03:14 -35.004867 0.012136 BFGS: 48 16:03:14 -35.004896 0.008774 BFGS: 49 16:03:14 -35.004932 0.009006 BFGS: 50 16:03:14 -35.004973 0.011088 BFGS: 51 16:03:14 -35.005011 0.010277 BFGS: 52 16:03:14 -35.005047 0.009955 BFGS: 53 16:03:14 -35.005089 0.009600 BFGS: 54 16:03:14 -35.005139 0.013658 BFGS: 55 16:03:14 -35.005192 0.016296 BFGS: 56 16:03:14 -35.005242 0.013835 BFGS: 57 16:03:14 -35.005289 0.014785 BFGS: 58 16:03:14 -35.005333 0.011626 BFGS: 59 16:03:15 -35.005371 0.009587 BFGS: 60 16:03:15 -35.005403 0.011691 BFGS: 61 16:03:15 -35.005433 0.011444 BFGS: 62 16:03:15 -35.005469 0.012593 BFGS: 63 16:03:15 -35.005511 0.011472 BFGS: 64 16:03:15 -35.005550 0.012879 BFGS: 65 16:03:15 -35.005581 0.011706 BFGS: 66 16:03:15 -35.005607 0.010335 BFGS: 67 16:03:15 -35.005634 0.010831 BFGS: 68 16:03:15 -35.005661 0.010078 BFGS: 69 16:03:15 -35.005686 0.008761 BFGS: 70 16:03:15 -35.005708 0.009522 BFGS: 71 16:03:15 -35.005731 0.008190 BFGS: 72 16:03:15 -35.005757 0.008705 BFGS: 73 16:03:15 -35.005786 0.008693 BFGS: 74 16:03:15 -35.005814 0.008966 BFGS: 75 16:03:15 -35.005837 0.008833 BFGS: 76 16:03:15 -35.005858 0.007881 BFGS: 77 16:03:15 -35.005879 0.006477 BFGS: 78 16:03:15 -35.005897 0.006916 BFGS: 79 16:03:15 -35.005912 0.006777 BFGS: 80 16:03:15 -35.005924 0.007114 BFGS: 81 16:03:15 -35.005937 0.006466 BFGS: 82 16:03:15 -35.005950 0.005239 BFGS: 83 16:03:15 -35.005960 0.004755 BFGS: 84 16:03:15 -35.005967 0.004926 BFGS: 85 16:03:15 -35.005974 0.005040 BFGS: 86 16:03:15 -35.005984 0.005328 BFGS: 87 16:03:15 -35.006000 0.006359 BFGS: 88 16:03:15 -35.006021 0.007857 BFGS: 89 16:03:15 -35.006042 0.008819 BFGS: 90 16:03:15 -35.006063 0.009303 BFGS: 91 16:03:15 -35.006089 0.010090 BFGS: 92 16:03:15 -35.006121 0.011837 BFGS: 93 16:03:15 -35.006157 0.013076 BFGS: 94 16:03:15 -35.006197 0.014430 BFGS: 95 16:03:15 -35.006243 0.015461 BFGS: 96 16:03:15 -35.006297 0.013251 BFGS: 97 16:03:15 -35.006351 0.011009 BFGS: 98 16:03:15 -35.006395 0.013403 BFGS: 99 16:03:16 -35.006430 0.012890 BFGS: 100 16:03:16 -35.006466 0.012044 BFGS: 101 16:03:16 -35.006503 0.011884 BFGS: 102 16:03:16 -35.006537 0.014619 BFGS: 103 16:03:16 -35.006570 0.015209 BFGS: 104 16:03:16 -35.006617 0.015339 BFGS: 105 16:03:16 -35.006711 0.020262 BFGS: 106 16:03:16 -35.006897 0.028493 BFGS: 107 16:03:16 -35.007159 0.033720 BFGS: 108 16:03:16 -35.007432 0.034139 BFGS: 109 16:03:16 -35.007703 0.030866 BFGS: 110 16:03:16 -35.008001 0.030092 BFGS: 111 16:03:16 -35.008231 0.029654 BFGS: 112 16:03:16 -35.008401 0.025655 BFGS: 113 16:03:16 -35.008650 0.027541 BFGS: 114 16:03:16 -35.008849 0.030972 BFGS: 115 16:03:16 -35.009048 0.033008 BFGS: 116 16:03:16 -35.009257 0.028639 BFGS: 117 16:03:16 -35.009437 0.026697 BFGS: 118 16:03:16 -35.009669 0.028664 BFGS: 119 16:03:16 -35.009950 0.040634 BFGS: 120 16:03:16 -35.010240 0.047084 BFGS: 121 16:03:16 -35.010867 0.047652 BFGS: 122 16:03:16 -35.011493 0.036173 BFGS: 123 16:03:16 -35.012112 0.033007 BFGS: 124 16:03:16 -35.012617 0.031012 BFGS: 125 16:03:16 -35.012878 0.032707 BFGS: 126 16:03:16 -35.013311 0.029927 BFGS: 127 16:03:16 -35.013571 0.032466 BFGS: 128 16:03:16 -35.014104 0.037804 BFGS: 129 16:03:16 -35.014742 0.040850 BFGS: 130 16:03:16 -35.015418 0.044459 BFGS: 131 16:03:16 -35.016006 0.051400 BFGS: 132 16:03:16 -35.016673 0.049108 BFGS: 133 16:03:16 -35.017651 0.048473 BFGS: 134 16:03:16 -35.018867 0.049381 BFGS: 135 16:03:17 -35.019865 0.052412 BFGS: 136 16:03:17 -35.020443 0.044373 BFGS: 137 16:03:17 -35.020779 0.028131 BFGS: 138 16:03:17 -35.021017 0.028444 BFGS: 139 16:03:17 -35.021188 0.028809 BFGS: 140 16:03:17 -35.021326 0.029084 BFGS: 141 16:03:17 -35.021510 0.029270 BFGS: 142 16:03:17 -35.021833 0.029316 BFGS: 143 16:03:17 -35.022360 0.039972 BFGS: 144 16:03:17 -35.023051 0.061593 BFGS: 145 16:03:17 -35.023775 0.070141 BFGS: 146 16:03:17 -35.024453 0.059237 BFGS: 147 16:03:17 -35.025087 0.034895 BFGS: 148 16:03:17 -35.025658 0.038184 BFGS: 149 16:03:17 -35.026120 0.044901 BFGS: 150 16:03:17 -35.026519 0.051537 BFGS: 151 16:03:17 -35.026967 0.051515 BFGS: 152 16:03:17 -35.027477 0.045598 BFGS: 153 16:03:17 -35.027931 0.038382 BFGS: 154 16:03:17 -35.028270 0.038210 BFGS: 155 16:03:18 -35.028602 0.037942 BFGS: 156 16:03:18 -35.029050 0.037105 BFGS: 157 16:03:18 -35.029612 0.037493 BFGS: 158 16:03:18 -35.030137 0.048180 BFGS: 159 16:03:18 -35.030510 0.044959 BFGS: 160 16:03:18 -35.030773 0.029493 BFGS: 161 16:03:18 -35.030979 0.020833 BFGS: 162 16:03:18 -35.031105 0.013551 BFGS: 163 16:03:19 -35.031166 0.017297 BFGS: 164 16:03:19 -35.031209 0.015258 BFGS: 165 16:03:19 -35.031263 0.010211 BFGS: 166 16:03:19 -35.031321 0.012255 BFGS: 167 16:03:19 -35.031369 0.014059 BFGS: 168 16:03:19 -35.031409 0.012016 BFGS: 169 16:03:19 -35.031453 0.011789 BFGS: 170 16:03:19 -35.031503 0.010089 BFGS: 171 16:03:19 -35.031546 0.009652 BFGS: 172 16:03:19 -35.031570 0.009386 BFGS: 173 16:03:19 -35.031586 0.006456 BFGS: 174 16:03:20 -35.031601 0.006473 BFGS: 175 16:03:20 -35.031613 0.006684 BFGS: 176 16:03:20 -35.031623 0.006839 BFGS: 177 16:03:20 -35.031632 0.006942 BFGS: 178 16:03:20 -35.031645 0.006923 BFGS: 179 16:03:20 -35.031665 0.006837 BFGS: 180 16:03:21 -35.031689 0.007406 BFGS: 181 16:03:21 -35.031714 0.010411 BFGS: 182 16:03:21 -35.031743 0.012475 BFGS: 183 16:03:21 -35.031787 0.013153 BFGS: 184 16:03:21 -35.031854 0.012298 BFGS: 185 16:03:21 -35.031935 0.012567 BFGS: 186 16:03:21 -35.032005 0.013332 BFGS: 187 16:03:21 -35.032057 0.013068 BFGS: 188 16:03:21 -35.032108 0.012355 BFGS: 189 16:03:21 -35.032166 0.010623 BFGS: 190 16:03:21 -35.032217 0.013624 BFGS: 191 16:03:21 -35.032253 0.013280 BFGS: 192 16:03:21 -35.032284 0.010649 BFGS: 193 16:03:21 -35.032324 0.011162 BFGS: 194 16:03:22 -35.032377 0.012101 BFGS: 195 16:03:22 -35.032432 0.013372 BFGS: 196 16:03:22 -35.032477 0.011262 BFGS: 197 16:03:22 -35.032513 0.010442 BFGS: 198 16:03:22 -35.032546 0.009794 BFGS: 199 16:03:22 -35.032574 0.008272 BFGS: 200 16:03:22 -35.032595 0.008677 BFGS: 201 16:03:22 -35.032614 0.007726 BFGS: 202 16:03:23 -35.032633 0.007219 BFGS: 203 16:03:23 -35.032648 0.005271 BFGS: 204 16:03:23 -35.032655 0.004032 BFGS: 205 16:03:23 -35.032660 0.004266 BFGS: 206 16:03:23 -35.032665 0.004311 BFGS: 207 16:03:23 -35.032674 0.004944 BFGS: 208 16:03:23 -35.032685 0.006117 BFGS: 209 16:03:23 -35.032697 0.006489 BFGS: 210 16:03:23 -35.032707 0.005803 BFGS: 211 16:03:23 -35.032716 0.005888 BFGS: 212 16:03:23 -35.032725 0.004784 BFGS: 213 16:03:24 -35.032732 0.004588 BFGS: 214 16:03:24 -35.032737 0.003966 BFGS: 215 16:03:24 -35.032740 0.003696 BFGS: 216 16:03:24 -35.032744 0.003270 BFGS: 217 16:03:24 -35.032749 0.003921 BFGS: 218 16:03:24 -35.032754 0.005175 BFGS: 219 16:03:24 -35.032762 0.006360 BFGS: 220 16:03:24 -35.032777 0.007195 BFGS: 221 16:03:24 -35.032806 0.008809 BFGS: 222 16:03:24 -35.032855 0.011509 BFGS: 223 16:03:24 -35.032912 0.013382 BFGS: 224 16:03:24 -35.032954 0.011178 BFGS: 225 16:03:24 -35.032978 0.008930 BFGS: 226 16:03:24 -35.032995 0.006413 BFGS: 227 16:03:24 -35.033010 0.006037 BFGS: 228 16:03:24 -35.033020 0.005265 BFGS: 229 16:03:24 -35.033026 0.005051 BFGS: 230 16:03:24 -35.033032 0.005827 BFGS: 231 16:03:25 -35.033041 0.005926 BFGS: 232 16:03:25 -35.033054 0.006691 BFGS: 233 16:03:25 -35.033069 0.007638 BFGS: 234 16:03:25 -35.033085 0.008138 BFGS: 235 16:03:25 -35.033102 0.008207 BFGS: 236 16:03:25 -35.033120 0.006444 BFGS: 237 16:03:25 -35.033135 0.005099 BFGS: 238 16:03:25 -35.033143 0.004828 BFGS: 239 16:03:25 -35.033149 0.004872 BFGS: 240 16:03:25 -35.033157 0.004911 BFGS: 241 16:03:25 -35.033173 0.006488 BFGS: 242 16:03:25 -35.033197 0.008349 BFGS: 243 16:03:26 -35.033224 0.009075 BFGS: 244 16:03:26 -35.033249 0.009477 BFGS: 245 16:03:26 -35.033274 0.010129 BFGS: 246 16:03:26 -35.033311 0.010593 BFGS: 247 16:03:26 -35.033370 0.012166 BFGS: 248 16:03:26 -35.033455 0.016364 BFGS: 249 16:03:26 -35.033555 0.020643 BFGS: 250 16:03:26 -35.033660 0.023098 BFGS: 251 16:03:26 -35.033786 0.027797 BFGS: 252 16:03:27 -35.033924 0.030716 BFGS: 253 16:03:27 -35.034067 0.033260 BFGS: 254 16:03:27 -35.034215 0.035977 BFGS: 255 16:03:27 -35.034377 0.038895 BFGS: 256 16:03:27 -35.034535 0.044136 BFGS: 257 16:03:27 -35.035008 0.057763 BFGS: 258 16:03:27 -35.035996 0.049365 BFGS: 259 16:03:27 -35.036968 0.041325 BFGS: 260 16:03:27 -35.037960 0.032518 BFGS: 261 16:03:28 -35.038792 0.033022 BFGS: 262 16:03:28 -35.039477 0.035721 BFGS: 263 16:03:28 -35.040351 0.038067 BFGS: 264 16:03:28 -35.040799 0.035986 BFGS: 265 16:03:28 -35.041094 0.029923 BFGS: 266 16:03:28 -35.041371 0.028416 BFGS: 267 16:03:28 -35.041661 0.026961 BFGS: 268 16:03:28 -35.041918 0.025906 BFGS: 269 16:03:28 -35.042150 0.030720 BFGS: 270 16:03:28 -35.042375 0.032795 BFGS: 271 16:03:28 -35.042711 0.035308 BFGS: 272 16:03:29 -35.043246 0.045222 BFGS: 273 16:03:29 -35.043969 0.054775 BFGS: 274 16:03:29 -35.044804 0.061963 BFGS: 275 16:03:29 -35.045771 0.069078 BFGS: 276 16:03:29 -35.046898 0.060478 BFGS: 277 16:03:29 -35.047713 0.038280 BFGS: 278 16:03:29 -35.048177 0.032153 BFGS: 279 16:03:29 -35.048375 0.028361 BFGS: 280 16:03:29 -35.048548 0.024408 BFGS: 281 16:03:29 -35.048794 0.021049 BFGS: 282 16:03:30 -35.049075 0.023442 BFGS: 283 16:03:30 -35.049296 0.025682 BFGS: 284 16:03:30 -35.049458 0.027231 BFGS: 285 16:03:30 -35.049665 0.027688 BFGS: 286 16:03:30 -35.050059 0.035546 BFGS: 287 16:03:30 -35.050761 0.042514 BFGS: 288 16:03:30 -35.051695 0.049514 BFGS: 289 16:03:30 -35.052461 0.048270 BFGS: 290 16:03:30 -35.052818 0.031988 BFGS: 291 16:03:31 -35.052976 0.021409 BFGS: 292 16:03:31 -35.053092 0.022212 BFGS: 293 16:03:31 -35.053198 0.024115 BFGS: 294 16:03:31 -35.053319 0.025971 BFGS: 295 16:03:31 -35.053493 0.027098 BFGS: 296 16:03:31 -35.053777 0.030772 BFGS: 297 16:03:31 -35.054144 0.031135 BFGS: 298 16:03:31 -35.054442 0.022333 BFGS: 299 16:03:31 -35.054584 0.016097 BFGS: 300 16:03:32 -35.054653 0.013662 BFGS: 301 16:03:32 -35.054730 0.013328 BFGS: 302 16:03:32 -35.054824 0.016451 BFGS: 303 16:03:32 -35.054957 0.027761 BFGS: 304 16:03:32 -35.055148 0.037584 BFGS: 305 16:03:32 -35.055465 0.046026 BFGS: 306 16:03:32 -35.055917 0.045940 BFGS: 307 16:03:32 -35.056442 0.032763 BFGS: 308 16:03:32 -35.056778 0.019595 BFGS: 309 16:03:32 -35.056905 0.015547 BFGS: 310 16:03:32 -35.056961 0.013343 BFGS: 311 16:03:32 -35.057012 0.011640 BFGS: 312 16:03:32 -35.057073 0.010114 BFGS: 313 16:03:32 -35.057129 0.010514 BFGS: 314 16:03:32 -35.057169 0.011692 BFGS: 315 16:03:32 -35.057199 0.009746 BFGS: 316 16:03:33 -35.057229 0.008833 BFGS: 317 16:03:33 -35.057269 0.009821 BFGS: 318 16:03:33 -35.057320 0.012305 BFGS: 319 16:03:33 -35.057376 0.013410 BFGS: 320 16:03:33 -35.057425 0.011318 BFGS: 321 16:03:33 -35.057458 0.006655 BFGS: 322 16:03:33 -35.057475 0.003891 BFGS: 323 16:03:33 -35.057480 0.003900 BFGS: 324 16:03:33 -35.057483 0.003867 BFGS: 325 16:03:33 -35.057487 0.003835 BFGS: 326 16:03:34 -35.057494 0.003777 BFGS: 327 16:03:34 -35.057509 0.007353 BFGS: 328 16:03:34 -35.057543 0.013574 BFGS: 329 16:03:34 -35.057611 0.022758 BFGS: 330 16:03:34 -35.057744 0.034438 BFGS: 331 16:03:34 -35.057988 0.045961 BFGS: 332 16:03:34 -35.058323 0.049599 BFGS: 333 16:03:34 -35.058674 0.043725 BFGS: 334 16:03:34 -35.059016 0.031364 BFGS: 335 16:03:35 -35.059281 0.018342 BFGS: 336 16:03:35 -35.059366 0.011419 BFGS: 337 16:03:35 -35.059391 0.009325 BFGS: 338 16:03:35 -35.059413 0.008887 BFGS: 339 16:03:35 -35.059433 0.008008 BFGS: 340 16:03:35 -35.059469 0.009545 BFGS: 341 16:03:35 -35.059509 0.011831 BFGS: 342 16:03:35 -35.059544 0.012014 BFGS: 343 16:03:35 -35.059564 0.009223 BFGS: 344 16:03:35 -35.059575 0.004976 BFGS: 345 16:03:35 -35.059580 0.003002 BFGS: 346 16:03:36 -35.059582 0.002935 BFGS: 347 16:03:36 -35.059583 0.002883 BFGS: 348 16:03:36 -35.059584 0.002841 BFGS: 349 16:03:36 -35.059584 0.002839 BFGS: 350 16:03:36 -35.059585 0.003154 BFGS: 351 16:03:36 -35.059585 0.003558 BFGS: 352 16:03:36 -35.059585 0.003868 BFGS: 353 16:03:36 -35.059585 0.004064 BFGS: 354 16:03:36 -35.059586 0.004390 BFGS: 355 16:03:36 -35.059586 0.004765 BFGS: 356 16:03:36 -35.059588 0.005292 BFGS: 357 16:03:36 -35.059591 0.005867 BFGS: 358 16:03:36 -35.059598 0.006778 BFGS: 359 16:03:37 -35.059610 0.009039 BFGS: 360 16:03:37 -35.059629 0.010507 BFGS: 361 16:03:37 -35.059652 0.009480 BFGS: 362 16:03:37 -35.059672 0.005876 BFGS: 363 16:03:37 -35.059681 0.002566 BFGS: 364 16:03:37 -35.059684 0.001648 BFGS: 365 16:03:37 -35.059684 0.001040 BFGS: 366 16:03:37 -35.059684 0.000591 BFGS: 367 16:03:37 -35.059684 0.000285 BFGS: 368 16:03:38 -35.059684 0.000119 BFGS: 369 16:03:38 -35.059684 0.000053 BFGS: 370 16:03:38 -35.059684 0.000025 BFGS: 371 16:03:38 -35.059684 0.000015 BFGS: 372 16:03:38 -35.059684 0.000007 BFGS: 373 16:03:38 -35.059684 0.000001 BFGS: 374 16:03:38 -35.059684 0.000000 BFGS: 375 16:03:39 -35.059684 0.000000 BFGS: 376 16:03:39 -35.059684 0.000000 BFGS: 377 16:03:39 -35.059684 0.000000 BFGS: 378 16:03:39 -35.059684 0.000000 BFGS: 379 16:03:39 -35.059684 0.000000 BFGS: 380 16:03:39 -35.059684 0.000000 BFGS: 381 16:03:39 -35.059684 0.000000 BFGS: 382 16:03:39 -35.059684 0.000000 Minimization converged after 382 steps. Maximum force component: 6.2063629689598045e-09 eV/Angstrom Maximum stress component: 3.653324198322475e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.03616208 0.09490986 0.59726064] [0.03616208 0.34326385 0.77972016] [0.03616208 0.65300531 0.19858734] [0.03616208 0.20756818 0.33428302] [0.03616208 0.78870099 0.64402448] [0.53616208 0.76806154 0.81988828] [0.53616208 0.22820763 0.15841922] [0.53616208 0.16740006 0.75908071] [0.53616208 0.82886911 0.21922679] [0.53616208 0.28057213 0.94616559] [0.53616208 0.71569704 0.03214191] [0.53616208 0.95514643 0.70671621] [0.53616208 0.04112274 0.27159129] [0.03616208 0.60624147 0.89237847] [0.03616208 0.3900277 0.08592903] [0.03616208 0.90135931 0.38104686] [0.53616208 0.91563245 0.32437617] [0.53616208 0.08063672 0.65393133] [0.53616208 0.17653812 0.28450698] [0.53616208 0.81973105 0.69380052] [0.53616208 0.70278135 0.16755729] [0.53616208 0.29348781 0.81075021] [0.53616208 0.66291216 0.90665161] [0.53616208 0.33335701 0.07165589]] cellpar = Cell([[2.9322496901068433, -0.1369973556939781, -0.17093176848073582], [0.5496260428949576, 11.835662382402862, -0.05741269699302515], [0.6907025445121141, 0.02530243008887173, 11.828380222719543]]) forces = [[-2.15973873e-09 8.52392992e-10 -5.69130579e-10] [-2.70627608e-09 -1.90077395e-09 1.78552980e-09] [-3.00352182e-09 -2.23787580e-09 -5.04301439e-10] [-2.16043814e-09 -3.74055389e-10 9.53474029e-10] [-4.82475507e-09 -1.11450801e-09 -3.72125932e-09] [-8.47223740e-10 -1.97207864e-09 3.05375073e-09] [-8.52362650e-10 -4.48949571e-10 -1.01018486e-09] [-2.07824161e-10 1.04718465e-09 1.14072596e-09] [ 5.95779188e-10 -2.83613393e-09 -6.57373395e-10] [-8.36933628e-10 -8.33822913e-10 -4.17838954e-09] [-2.16734082e-10 -8.05165885e-10 -4.16025313e-09] [-1.31716975e-09 -2.62390030e-09 7.87044462e-10] [ 4.83600119e-10 -2.90621213e-09 8.05532857e-10] [-2.99200648e-10 3.88034707e-09 2.59042592e-10] [-4.86593225e-09 1.15264216e-09 -5.33929997e-11] [-1.98245308e-09 -5.88203190e-10 2.06970739e-11] [ 1.27190569e-09 2.41714174e-09 -6.21120375e-10] [ 2.46010448e-09 3.02506154e-10 -1.79574523e-09] [ 2.38074855e-09 2.32653126e-09 1.27205046e-10] [ 6.20636297e-09 2.88113684e-09 2.97894169e-09] [ 2.46494996e-09 4.84468143e-09 2.55332183e-09] [ 3.36329651e-09 1.39257815e-09 -2.79990229e-10] [ 1.40899455e-09 -2.52639864e-09 -7.61591810e-11] [ 5.64482169e-09 7.09365654e-11 3.16203498e-09]] stress = [-7.46841294e-12 2.76148997e-12 -3.65332420e-11 -1.49402403e-11 6.64128616e-12 6.78902259e-12] energy per atom = -1.4608201763159592 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_aP24_1_16a_8a, while relaxed is A2B_tP24_83_2j2k_2j. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.