element(s): ['Si'] AFLOW prototype label: A_hR8_148_cf Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.4412577', '0.59921929', '0.28578699', '0.47802387', '0.97998916', '0.28193827'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0. 0.28578699] [0.73333873 0.76862656 0.24665043]] spacegroup = 148 cell = [[9.4413, 0, 0], [-4.72065, 8.17640564475, 0], [0, 0, 5.6574]] ========================================= Step Time Energy fmax BFGS: 0 11:50:58 -1044.619387 42.9258 BFGS: 1 11:50:59 -1043.426886 42.5150 BFGS: 2 11:50:59 -1041.870579 42.1178 BFGS: 3 11:50:59 -1040.141650 41.7307 BFGS: 4 11:50:59 -1038.328297 41.3527 BFGS: 5 11:50:59 -1036.471238 40.9821 BFGS: 6 11:50:59 -1034.593678 40.6175 BFGS: 7 11:50:59 -1032.708683 40.2584 BFGS: 8 11:50:59 -1030.824765 39.9042 BFGS: 9 11:50:59 -1028.946989 39.5547 BFGS: 10 11:50:59 -1027.078927 39.2096 BFGS: 11 11:50:59 -1025.222845 38.8692 BFGS: 12 11:50:59 -1023.380364 38.5323 BFGS: 13 11:50:59 -1021.553322 38.1994 BFGS: 14 11:50:59 -1019.742357 37.8704 BFGS: 15 11:50:59 -1017.948998 37.5451 BFGS: 16 11:50:59 -1016.173750 37.2236 BFGS: 17 11:50:59 -1014.417884 36.9058 BFGS: 18 11:50:59 -1012.682261 36.5916 BFGS: 19 11:50:59 -1010.967951 36.2809 BFGS: 20 11:50:59 -1009.275993 35.9738 BFGS: 21 11:50:59 -1007.607216 35.6701 BFGS: 22 11:50:59 -1005.963031 35.3698 BFGS: 23 11:50:59 -1004.344354 35.0729 BFGS: 24 11:50:59 -1002.752559 34.7794 BFGS: 25 11:50:59 -1001.188242 34.4891 BFGS: 26 11:50:59 -999.652856 34.2022 BFGS: 27 11:50:59 -998.147236 33.9185 BFGS: 28 11:50:59 -996.672413 33.6380 BFGS: 29 11:50:59 -995.229310 33.3608 BFGS: 30 11:50:59 -993.818340 33.1199 BFGS: 31 11:50:59 -992.440850 32.8957 BFGS: 32 11:50:59 -991.096504 32.6764 BFGS: 33 11:50:59 -989.785746 32.4619 BFGS: 34 11:50:59 -988.508386 32.2521 BFGS: 35 11:50:59 -987.264485 32.0466 BFGS: 36 11:50:59 -986.053708 31.8454 BFGS: 37 11:50:59 -984.875961 31.6476 BFGS: 38 11:50:59 -983.729484 31.4537 BFGS: 39 11:50:59 -982.613789 31.2630 BFGS: 40 11:50:59 -981.528137 31.0752 BFGS: 41 11:50:59 -980.470887 30.8898 BFGS: 42 11:50:59 -979.441205 30.7064 BFGS: 43 11:50:59 -978.437305 30.5247 BFGS: 44 11:50:59 -977.458155 30.3442 BFGS: 45 11:50:59 -976.502260 30.1646 BFGS: 46 11:50:59 -975.568013 29.9854 BFGS: 47 11:50:59 -974.653812 29.8064 BFGS: 48 11:50:59 -973.758494 29.6271 BFGS: 49 11:50:59 -972.880501 29.4473 BFGS: 50 11:50:59 -972.018650 29.2666 BFGS: 51 11:50:59 -971.170985 28.4954 BFGS: 52 11:50:59 -970.431735 28.3141 BFGS: 53 11:50:59 -969.671379 28.1320 BFGS: 54 11:50:59 -968.903139 27.9480 BFGS: 55 11:50:59 -968.133622 27.7617 BFGS: 56 11:50:59 -967.365240 27.5731 BFGS: 57 11:50:59 -966.599569 27.9554 BFGS: 58 11:50:59 -965.741444 27.1875 BFGS: 59 11:50:59 -964.986731 26.9880 BFGS: 60 11:50:59 -964.213405 26.7869 BFGS: 61 11:50:59 -963.429723 27.1475 BFGS: 62 11:50:59 -962.552584 26.3798 BFGS: 63 11:50:59 -961.765505 26.1701 BFGS: 64 11:50:59 -960.954002 25.9591 BFGS: 65 11:50:59 -960.124852 25.7466 BFGS: 66 11:50:59 -959.281208 25.5325 BFGS: 67 11:50:59 -958.423793 25.3167 BFGS: 68 11:50:59 -957.552264 25.6470 BFGS: 69 11:50:59 -956.595976 24.8847 BFGS: 70 11:50:59 -955.709713 24.6643 BFGS: 71 11:50:59 -954.790055 24.4443 BFGS: 72 11:50:59 -953.842982 24.2243 BFGS: 73 11:50:59 -952.869584 24.0047 BFGS: 74 11:50:59 -951.870788 23.7855 BFGS: 75 11:50:59 -950.846248 23.5672 BFGS: 76 11:50:59 -949.795534 23.8801 BFGS: 77 11:50:59 -948.667794 23.1378 BFGS: 78 11:50:59 -947.584806 22.9228 BFGS: 79 11:50:59 -946.461508 22.7105 BFGS: 80 11:50:59 -945.303870 22.5006 BFGS: 81 11:50:59 -944.114684 22.2934 BFGS: 82 11:50:59 -942.896476 22.0887 BFGS: 83 11:50:59 -941.650391 21.8868 BFGS: 84 11:51:00 -940.378089 22.2069 BFGS: 85 11:51:00 -939.048644 21.5150 BFGS: 86 11:51:00 -937.751546 21.3518 BFGS: 87 11:51:00 -936.421314 21.1890 BFGS: 88 11:51:00 -935.065076 21.5457 BFGS: 89 11:51:00 -933.660785 20.8655 BFGS: 90 11:51:00 -932.286911 20.7062 BFGS: 91 11:51:00 -930.885511 20.5476 BFGS: 92 11:51:00 -929.463213 20.3899 BFGS: 93 11:51:00 -928.024768 20.7423 BFGS: 94 11:51:00 -926.553863 20.5852 BFGS: 95 11:51:00 -925.081065 20.4294 BFGS: 96 11:51:00 -923.602186 19.7714 BFGS: 97 11:51:00 -922.148039 19.6202 BFGS: 98 11:51:00 -920.672448 19.4702 BFGS: 99 11:51:00 -919.182341 19.3213 BFGS: 100 11:51:00 -917.681125 19.1735 BFGS: 101 11:51:00 -916.171360 19.0270 BFGS: 102 11:51:00 -914.654107 18.8816 BFGS: 103 11:51:00 -913.130385 19.2277 BFGS: 104 11:51:00 -911.590492 18.5950 BFGS: 105 11:51:00 -910.077347 18.4538 BFGS: 106 11:51:00 -908.551658 18.3136 BFGS: 107 11:51:00 -907.016883 18.1746 BFGS: 108 11:51:00 -905.474876 18.0367 BFGS: 109 11:51:00 -903.927388 17.8998 BFGS: 110 11:51:00 -902.374305 17.7641 BFGS: 111 11:51:00 -900.816790 17.6294 BFGS: 112 11:51:00 -899.255181 17.9692 BFGS: 113 11:51:00 -897.683104 17.8351 BFGS: 114 11:51:00 -896.113942 17.2324 BFGS: 115 11:51:00 -894.566109 17.1023 BFGS: 116 11:51:00 -893.009790 16.9732 BFGS: 117 11:51:00 -891.448635 16.8453 BFGS: 118 11:51:00 -889.885204 16.7185 BFGS: 119 11:51:00 -888.321301 16.5928 BFGS: 120 11:51:00 -886.758187 16.4682 BFGS: 121 11:51:00 -885.196460 15.8339 BFGS: 122 11:51:00 -883.660153 15.7135 BFGS: 123 11:51:00 -882.119880 15.5944 BFGS: 124 11:51:00 -880.579839 15.4766 BFGS: 125 11:51:00 -879.043203 15.3600 BFGS: 126 11:51:00 -877.511713 15.2448 BFGS: 127 11:51:00 -875.986743 15.1310 BFGS: 128 11:51:00 -874.469652 15.0184 BFGS: 129 11:51:00 -872.961038 14.9072 BFGS: 130 11:51:00 -871.461762 14.7973 BFGS: 131 11:51:00 -869.972572 14.6887 BFGS: 132 11:51:00 -868.493724 14.5816 BFGS: 133 11:51:00 -867.026054 14.4758 BFGS: 134 11:51:00 -865.569860 14.3714 BFGS: 135 11:51:00 -864.125389 14.2683 BFGS: 136 11:51:00 -862.693140 14.1666 BFGS: 137 11:51:00 -861.273109 14.0662 BFGS: 138 11:51:00 -859.865522 13.9671 BFGS: 139 11:51:00 -858.470609 13.8693 BFGS: 140 11:51:00 -857.088857 14.2483 BFGS: 141 11:51:00 -855.696160 13.1554 BFGS: 142 11:51:00 -854.378878 13.0665 BFGS: 143 11:51:00 -853.063852 13.7016 BFGS: 144 11:51:01 -851.718786 12.9088 BFGS: 145 11:51:01 -850.427253 12.8293 BFGS: 146 11:51:01 -849.137954 12.7498 BFGS: 147 11:51:01 -847.854199 12.6706 BFGS: 148 11:51:01 -846.577760 12.5918 BFGS: 149 11:51:01 -845.309768 12.5134 BFGS: 150 11:51:01 -844.051452 13.1322 BFGS: 151 11:51:01 -842.766714 12.3553 BFGS: 152 11:51:01 -841.535562 12.2759 BFGS: 153 11:51:01 -840.306915 12.1964 BFGS: 154 11:51:01 -839.083115 12.1172 BFGS: 155 11:51:01 -837.864915 12.0384 BFGS: 156 11:51:01 -836.653303 11.9600 BFGS: 157 11:51:01 -835.449150 12.5635 BFGS: 158 11:51:01 -834.218528 12.4816 BFGS: 159 11:51:01 -832.993364 11.7228 BFGS: 160 11:51:01 -831.818786 11.6440 BFGS: 161 11:51:01 -830.645708 11.5654 BFGS: 162 11:51:01 -829.476277 12.1579 BFGS: 163 11:51:01 -828.279667 11.4070 BFGS: 164 11:51:01 -827.129009 11.3275 BFGS: 165 11:51:01 -825.977942 11.2480 BFGS: 166 11:51:01 -824.828785 11.8314 BFGS: 167 11:51:01 -823.654124 11.0882 BFGS: 168 11:51:01 -822.521795 11.0083 BFGS: 169 11:51:01 -821.388368 10.9284 BFGS: 170 11:51:01 -820.255091 10.8488 BFGS: 171 11:51:01 -819.123182 10.7696 BFGS: 172 11:51:01 -817.992867 10.6908 BFGS: 173 11:51:01 -816.864871 10.6126 BFGS: 174 11:51:01 -815.739773 11.1811 BFGS: 175 11:51:01 -814.593261 10.4567 BFGS: 176 11:51:01 -813.485343 10.3790 BFGS: 177 11:51:01 -812.376557 10.3015 BFGS: 178 11:51:01 -811.267707 10.2244 BFGS: 179 11:51:01 -810.160313 10.7839 BFGS: 180 11:51:01 -809.032150 10.0706 BFGS: 181 11:51:01 -807.939026 9.9940 BFGS: 182 11:51:01 -806.845213 10.5479 BFGS: 183 11:51:01 -805.730182 9.8409 BFGS: 184 11:51:01 -804.647295 9.7645 BFGS: 185 11:51:01 -803.562155 9.6883 BFGS: 186 11:51:01 -802.476136 9.6124 BFGS: 187 11:51:01 -801.389867 10.1574 BFGS: 188 11:51:01 -800.285325 9.4617 BFGS: 189 11:51:01 -799.210338 9.3868 BFGS: 190 11:51:01 -798.134158 9.9267 BFGS: 191 11:51:01 -797.039772 9.2375 BFGS: 192 11:51:01 -795.972761 9.1631 BFGS: 193 11:51:01 -794.903796 9.7024 BFGS: 194 11:51:01 -793.816751 9.0154 BFGS: 195 11:51:01 -792.755240 8.9418 BFGS: 196 11:51:01 -791.691068 8.8718 BFGS: 197 11:51:01 -790.625506 8.8074 BFGS: 198 11:51:01 -789.558740 8.7434 BFGS: 199 11:51:01 -788.490811 8.6797 BFGS: 200 11:51:01 -787.422422 8.6164 BFGS: 201 11:51:01 -786.353845 8.5534 BFGS: 202 11:51:01 -785.285095 8.4908 BFGS: 203 11:51:01 -784.216523 8.4285 BFGS: 204 11:51:01 -783.148164 8.3665 BFGS: 205 11:51:01 -782.080306 8.3049 BFGS: 206 11:51:01 -781.012880 8.2437 BFGS: 207 11:51:01 -779.946077 8.1828 BFGS: 208 11:51:01 -778.879799 8.1222 BFGS: 209 11:51:01 -777.814523 8.0620 BFGS: 210 11:51:01 -776.750258 8.0021 BFGS: 211 11:51:01 -775.686827 7.9426 BFGS: 212 11:51:01 -774.624253 7.8835 BFGS: 213 11:51:01 -773.562779 7.8247 BFGS: 214 11:51:01 -772.502512 7.7663 BFGS: 215 11:51:02 -771.443363 7.7083 BFGS: 216 11:51:02 -770.385305 7.6506 BFGS: 217 11:51:02 -769.328684 7.5932 BFGS: 218 11:51:02 -768.273328 7.5363 BFGS: 219 11:51:02 -767.219456 7.4796 BFGS: 220 11:51:02 -766.166700 7.4234 BFGS: 221 11:51:02 -765.115510 7.3675 BFGS: 222 11:51:02 -764.065637 7.3119 BFGS: 223 11:51:02 -763.017281 7.2568 BFGS: 224 11:51:02 -761.970379 7.2019 BFGS: 225 11:51:02 -760.925066 7.1474 BFGS: 226 11:51:02 -759.881142 7.0933 BFGS: 227 11:51:02 -758.839073 7.0395 BFGS: 228 11:51:02 -757.798437 6.9861 BFGS: 229 11:51:02 -756.759165 6.9330 BFGS: 230 11:51:02 -755.721906 6.8802 BFGS: 231 11:51:02 -754.686179 6.8277 BFGS: 232 11:51:02 -753.651905 6.7757 BFGS: 233 11:51:02 -752.619222 6.7240 BFGS: 234 11:51:02 -751.588282 6.6727 BFGS: 235 11:51:02 -750.558986 6.6216 BFGS: 236 11:51:02 -749.531500 6.5709 BFGS: 237 11:51:02 -748.505508 6.5205 BFGS: 238 11:51:02 -747.481363 6.4705 BFGS: 239 11:51:02 -746.458686 6.4208 BFGS: 240 11:51:02 -745.437842 6.3715 BFGS: 241 11:51:02 -744.418789 6.3225 BFGS: 242 11:51:02 -743.401514 6.2737 BFGS: 243 11:51:02 -742.385991 6.2253 BFGS: 244 11:51:02 -741.372111 6.1773 BFGS: 245 11:51:02 -740.359813 6.1295 BFGS: 246 11:51:02 -739.350135 6.0822 BFGS: 247 11:51:02 -738.343319 6.0352 BFGS: 248 11:51:03 -737.339205 5.9886 BFGS: 249 11:51:03 -736.337756 5.9423 BFGS: 250 11:51:03 -735.339345 5.8963 BFGS: 251 11:51:03 -734.343416 5.8507 BFGS: 252 11:51:03 -733.350175 5.8055 BFGS: 253 11:51:03 -732.359709 5.7606 BFGS: 254 11:51:03 -731.371845 5.7161 BFGS: 255 11:51:03 -730.386626 5.6719 BFGS: 256 11:51:03 -729.404191 5.6280 BFGS: 257 11:51:03 -728.424274 5.5845 BFGS: 258 11:51:03 -727.447071 5.5413 BFGS: 259 11:51:03 -726.472246 5.4984 BFGS: 260 11:51:03 -725.500285 5.4559 BFGS: 261 11:51:03 -724.530751 5.4137 BFGS: 262 11:51:03 -723.563788 5.3718 BFGS: 263 11:51:03 -722.599501 5.3302 BFGS: 264 11:51:03 -721.638565 5.2887 BFGS: 265 11:51:03 -720.679029 4.9441 BFGS: 266 11:51:03 -719.722759 4.9042 BFGS: 267 11:51:03 -718.769012 4.8645 BFGS: 268 11:51:03 -717.817752 4.8252 BFGS: 269 11:51:03 -716.868957 4.7862 BFGS: 270 11:51:03 -715.922638 4.7474 BFGS: 271 11:51:03 -714.978728 4.7090 BFGS: 272 11:51:03 -714.037265 4.6709 BFGS: 273 11:51:03 -713.098272 4.6330 BFGS: 274 11:51:03 -712.161639 4.5954 BFGS: 275 11:51:03 -711.227441 4.5581 BFGS: 276 11:51:03 -710.295704 4.5211 BFGS: 277 11:51:03 -709.366299 4.4844 BFGS: 278 11:51:03 -708.439260 4.4479 BFGS: 279 11:51:03 -707.514567 4.4117 BFGS: 280 11:51:03 -706.592257 4.3758 BFGS: 281 11:51:03 -705.672366 4.3401 BFGS: 282 11:51:03 -704.754686 4.3047 BFGS: 283 11:51:03 -703.839399 4.2696 BFGS: 284 11:51:03 -702.926440 4.2347 BFGS: 285 11:51:04 -702.015800 4.2001 BFGS: 286 11:51:04 -701.107383 4.1657 BFGS: 287 11:51:04 -700.201293 4.1316 BFGS: 288 11:51:04 -699.297567 4.0978 BFGS: 289 11:51:04 -698.395987 4.0642 BFGS: 290 11:51:04 -697.496793 4.0308 BFGS: 291 11:51:04 -696.599750 3.9977 BFGS: 292 11:51:04 -695.704991 3.9648 BFGS: 293 11:51:04 -694.812426 3.9322 BFGS: 294 11:51:04 -693.922135 3.8998 BFGS: 295 11:51:04 -693.034057 3.8677 BFGS: 296 11:51:04 -692.148204 3.8357 BFGS: 297 11:51:04 -691.264487 3.8041 BFGS: 298 11:51:04 -690.383037 3.7726 BFGS: 299 11:51:04 -689.503713 3.7414 BFGS: 300 11:51:04 -688.626607 3.7104 BFGS: 301 11:51:04 -687.751625 3.6796 BFGS: 302 11:51:04 -686.878826 3.6490 BFGS: 303 11:51:04 -686.008174 3.6187 BFGS: 304 11:51:05 -685.139673 3.5886 BFGS: 305 11:51:05 -684.273314 3.5587 BFGS: 306 11:51:05 -683.409022 3.5290 BFGS: 307 11:51:05 -682.546890 3.4996 BFGS: 308 11:51:05 -681.686847 3.4703 BFGS: 309 11:51:05 -680.828938 3.4413 BFGS: 310 11:51:05 -679.973110 3.4124 BFGS: 311 11:51:05 -679.119340 3.3838 BFGS: 312 11:51:05 -678.267674 3.3553 BFGS: 313 11:51:05 -677.418048 3.3271 BFGS: 314 11:51:05 -676.570489 3.2991 BFGS: 315 11:51:05 -675.724992 3.2713 BFGS: 316 11:51:05 -674.881539 3.2437 BFGS: 317 11:51:05 -674.040139 3.2163 BFGS: 318 11:51:05 -673.200721 3.1891 BFGS: 319 11:51:05 -672.363388 3.1620 BFGS: 320 11:51:05 -671.528033 3.1352 BFGS: 321 11:51:05 -670.694751 3.1086 BFGS: 322 11:51:05 -669.863367 3.0821 BFGS: 323 11:51:05 -669.034027 3.0558 BFGS: 324 11:51:05 -668.206647 3.0298 BFGS: 325 11:51:05 -667.381269 3.0039 BFGS: 326 11:51:05 -666.557885 2.9782 BFGS: 327 11:51:05 -665.736443 2.9527 BFGS: 328 11:51:05 -664.916982 2.9273 BFGS: 329 11:51:05 -664.099402 2.9021 BFGS: 330 11:51:05 -663.283818 2.8772 BFGS: 331 11:51:05 -662.470152 2.8524 BFGS: 332 11:51:05 -661.658403 2.8277 BFGS: 333 11:51:05 -660.848636 2.8033 BFGS: 334 11:51:05 -660.040736 2.7790 BFGS: 335 11:51:06 -659.234739 2.7549 BFGS: 336 11:51:06 -658.430657 2.7309 BFGS: 337 11:51:06 -657.628445 2.7071 BFGS: 338 11:51:06 -656.828142 2.6835 BFGS: 339 11:51:06 -656.029709 2.6601 BFGS: 340 11:51:06 -655.233153 2.6368 BFGS: 341 11:51:06 -654.438489 2.6137 BFGS: 342 11:51:06 -653.645659 2.5907 BFGS: 343 11:51:06 -652.854685 2.5679 BFGS: 344 11:51:06 -652.065558 2.5453 BFGS: 345 11:51:06 -651.278287 2.5228 BFGS: 346 11:51:06 -650.492832 2.5005 BFGS: 347 11:51:06 -649.709231 2.4783 BFGS: 348 11:51:06 -648.927424 2.4563 BFGS: 349 11:51:06 -648.147413 2.4345 BFGS: 350 11:51:06 -647.369233 2.4128 BFGS: 351 11:51:06 -646.592864 2.3912 BFGS: 352 11:51:06 -645.818305 2.3698 BFGS: 353 11:51:06 -645.045611 2.3486 BFGS: 354 11:51:06 -644.274620 2.3275 BFGS: 355 11:51:06 -643.505549 2.3065 BFGS: 356 11:51:06 -642.738033 2.2857 BFGS: 357 11:51:06 -641.972320 2.2650 BFGS: 358 11:51:06 -641.208396 2.2445 BFGS: 359 11:51:06 -640.446180 2.2241 BFGS: 360 11:51:06 -639.685726 2.2039 BFGS: 361 11:51:06 -638.927032 2.1838 BFGS: 362 11:51:06 -638.170096 2.1638 BFGS: 363 11:51:06 -637.414836 2.1440 BFGS: 364 11:51:06 -636.661333 2.1243 BFGS: 365 11:51:06 -635.909534 2.1047 BFGS: 366 11:51:06 -635.159423 2.0853 BFGS: 367 11:51:06 -634.411047 2.0661 BFGS: 368 11:51:06 -633.664346 2.0469 BFGS: 369 11:51:06 -632.919372 2.0279 BFGS: 370 11:51:06 -632.176058 2.0090 BFGS: 371 11:51:06 -631.434424 1.9903 BFGS: 372 11:51:06 -630.694506 1.9716 BFGS: 373 11:51:06 -629.956251 1.9532 BFGS: 374 11:51:06 -629.220013 1.9348 BFGS: 375 11:51:06 -628.485033 1.9165 BFGS: 376 11:51:06 -627.751748 1.8984 BFGS: 377 11:51:06 -627.020118 1.8804 BFGS: 378 11:51:07 -626.290114 1.8626 BFGS: 379 11:51:07 -625.562847 1.8445 BFGS: 380 11:51:07 -624.836070 1.8269 BFGS: 381 11:51:07 -624.110931 1.8094 BFGS: 382 11:51:07 -623.387435 1.7921 BFGS: 383 11:51:07 -622.665510 1.7748 BFGS: 384 11:51:07 -621.945230 1.7577 BFGS: 385 11:51:07 -621.226543 1.7406 BFGS: 386 11:51:07 -620.509463 1.7237 BFGS: 387 11:51:07 -619.793971 1.7069 BFGS: 388 11:51:07 -619.080055 1.6903 BFGS: 389 11:51:07 -618.367925 1.6737 BFGS: 390 11:51:07 -617.657162 1.6572 BFGS: 391 11:51:07 -616.948610 1.6408 BFGS: 392 11:51:07 -616.241605 1.6244 BFGS: 393 11:51:07 -615.535553 1.6083 BFGS: 394 11:51:07 -614.831060 1.5923 BFGS: 395 11:51:07 -614.128115 1.5764 BFGS: 396 11:51:07 -613.426722 1.5606 BFGS: 397 11:51:07 -612.726867 1.5450 BFGS: 398 11:51:07 -612.028546 1.5294 BFGS: 399 11:51:07 -611.331780 1.5139 BFGS: 400 11:51:07 -610.636529 1.4986 BFGS: 401 11:51:07 -609.942813 1.4833 BFGS: 402 11:51:07 -609.250586 1.4682 BFGS: 403 11:51:07 -608.559280 1.2812 BFGS: 404 11:51:07 -607.870177 1.2666 BFGS: 405 11:51:07 -607.182567 1.2521 BFGS: 406 11:51:07 -606.496470 1.2377 BFGS: 407 11:51:07 -605.811885 1.2234 BFGS: 408 11:51:07 -605.128758 1.2092 BFGS: 409 11:51:07 -604.447128 1.1951 BFGS: 410 11:51:07 -603.766967 1.1811 BFGS: 411 11:51:08 -603.088290 1.1672 BFGS: 412 11:51:08 -602.411048 1.1534 BFGS: 413 11:51:08 -601.735753 1.1397 BFGS: 414 11:51:08 -601.061567 1.1260 BFGS: 415 11:51:08 -600.389298 1.1124 BFGS: 416 11:51:08 -599.718105 1.0990 BFGS: 417 11:51:08 -599.049264 1.2526 BFGS: 418 11:51:08 -598.379132 1.0724 BFGS: 419 11:51:08 -597.711620 1.0592 BFGS: 420 11:51:08 -597.045571 1.0462 BFGS: 421 11:51:08 -596.380946 1.0332 BFGS: 422 11:51:08 -595.717756 1.0203 BFGS: 423 11:51:08 -595.055979 1.0075 BFGS: 424 11:51:08 -594.395619 0.9948 BFGS: 425 11:51:08 -593.736659 0.9822 BFGS: 426 11:51:08 -593.079116 0.9697 BFGS: 427 11:51:08 -592.422956 0.9572 BFGS: 428 11:51:08 -591.768182 0.9449 BFGS: 429 11:51:08 -591.114808 0.9326 BFGS: 430 11:51:08 -590.463325 0.9203 BFGS: 431 11:51:08 -589.813180 0.9081 BFGS: 432 11:51:08 -589.163902 0.8961 BFGS: 433 11:51:08 -588.516000 0.8842 BFGS: 434 11:51:08 -587.869434 0.8723 BFGS: 435 11:51:08 -587.225692 1.0212 BFGS: 436 11:51:08 -586.580030 0.8489 BFGS: 437 11:51:08 -585.937133 0.8373 BFGS: 438 11:51:08 -585.295602 0.8258 BFGS: 439 11:51:09 -584.655442 0.8143 BFGS: 440 11:51:09 -584.016599 0.8030 BFGS: 441 11:51:09 -583.379380 0.7916 BFGS: 442 11:51:09 -582.743216 0.7804 BFGS: 443 11:51:09 -582.108382 0.7693 BFGS: 444 11:51:09 -581.476352 0.9157 BFGS: 445 11:51:09 -580.842344 0.7472 BFGS: 446 11:51:09 -580.211059 0.7363 BFGS: 447 11:51:09 -579.581092 0.7255 BFGS: 448 11:51:09 -578.952449 0.7147 BFGS: 449 11:51:09 -578.325114 0.7041 BFGS: 450 11:51:09 -577.699097 0.6934 BFGS: 451 11:51:09 -577.074370 0.6829 BFGS: 452 11:51:09 -576.450939 0.6725 BFGS: 453 11:51:09 -575.828805 0.6621 BFGS: 454 11:51:09 -575.209172 0.7772 BFGS: 455 11:51:09 -574.587793 0.5697 BFGS: 456 11:51:09 -573.969072 0.5597 BFGS: 457 11:51:09 -573.351641 0.5498 BFGS: 458 11:51:09 -572.735498 0.5399 BFGS: 459 11:51:09 -572.122116 0.7255 BFGS: 460 11:51:09 -571.506569 0.5204 BFGS: 461 11:51:09 -570.893619 0.5107 BFGS: 462 11:51:09 -570.281928 0.5011 BFGS: 463 11:51:09 -569.671506 0.4916 BFGS: 464 11:51:09 -569.062322 0.4822 BFGS: 465 11:51:09 -568.454397 0.4728 BFGS: 466 11:51:09 -567.847694 0.4634 BFGS: 467 11:51:09 -567.242234 0.4542 BFGS: 468 11:51:09 -566.638029 0.4450 BFGS: 469 11:51:09 -566.035036 0.4359 BFGS: 470 11:51:09 -565.433289 0.4268 BFGS: 471 11:51:09 -564.832772 0.4178 BFGS: 472 11:51:09 -564.233463 0.4089 BFGS: 473 11:51:09 -563.635385 0.4002 BFGS: 474 11:51:09 -563.038504 0.3919 BFGS: 475 11:51:09 -562.442835 0.3837 BFGS: 476 11:51:09 -561.848392 0.3755 BFGS: 477 11:51:09 -561.255126 0.3674 BFGS: 478 11:51:09 -560.663091 0.3593 BFGS: 479 11:51:09 -560.072243 0.3513 BFGS: 480 11:51:09 -559.482593 0.3433 BFGS: 481 11:51:09 -558.894138 0.3354 BFGS: 482 11:51:09 -558.306855 0.3276 BFGS: 483 11:51:09 -557.720768 0.3198 BFGS: 484 11:51:09 -557.135856 0.3120 BFGS: 485 11:51:09 -556.552126 0.3043 BFGS: 486 11:51:10 -555.969587 0.2967 BFGS: 487 11:51:10 -555.388192 0.2890 BFGS: 488 11:51:10 -554.807977 0.2815 BFGS: 489 11:51:10 -554.228904 0.2740 BFGS: 490 11:51:10 -553.651003 0.2665 BFGS: 491 11:51:10 -553.074252 0.2591 BFGS: 492 11:51:10 -552.498671 0.2518 BFGS: 493 11:51:10 -551.924247 0.2445 BFGS: 494 11:51:10 -551.350974 0.2372 BFGS: 495 11:51:10 -550.778852 0.2300 BFGS: 496 11:51:10 -550.207873 0.2228 BFGS: 497 11:51:10 -549.638036 0.2157 BFGS: 498 11:51:10 -549.069341 0.2086 BFGS: 499 11:51:10 -548.501739 0.2016 BFGS: 500 11:51:10 -547.935254 0.1946 BFGS: 501 11:51:10 -547.369903 0.1877 BFGS: 502 11:51:10 -546.805675 0.1808 BFGS: 503 11:51:10 -546.242566 0.1739 BFGS: 504 11:51:10 -545.680587 0.1671 BFGS: 505 11:51:10 -545.119714 0.1604 BFGS: 506 11:51:10 -544.559967 0.1537 BFGS: 507 11:51:10 -544.001308 0.1470 BFGS: 508 11:51:10 -543.443750 0.1404 BFGS: 509 11:51:10 -542.887267 0.1338 BFGS: 510 11:51:10 -542.331874 0.1272 BFGS: 511 11:51:10 -541.777574 0.1207 BFGS: 512 11:51:10 -541.224362 0.1143 BFGS: 513 11:51:10 -540.672244 0.1079 BFGS: 514 11:51:10 -540.121198 0.1015 BFGS: 515 11:51:10 -539.571219 0.0952 BFGS: 516 11:51:10 -539.022297 0.0889 BFGS: 517 11:51:10 -538.474452 0.0826 BFGS: 518 11:51:11 -537.927669 0.0764 BFGS: 519 11:51:11 -537.381933 0.0702 BFGS: 520 11:51:11 -536.837242 0.0641 BFGS: 521 11:51:11 -536.293593 0.0580 BFGS: 522 11:51:11 -535.750964 0.0520 BFGS: 523 11:51:11 -535.209357 0.0460 BFGS: 524 11:51:11 -534.668779 0.0400 BFGS: 525 11:51:11 -534.129200 0.0341 BFGS: 526 11:51:11 -533.590599 0.0312 BFGS: 527 11:51:11 -533.052892 0.0320 BFGS: 528 11:51:11 -532.679049 0.0325 BFGS: 529 11:51:11 -532.620110 0.0325 BFGS: 530 11:51:11 -532.218423 0.0325 BFGS: 531 11:51:11 -531.818684 0.0320 BFGS: 532 11:51:11 -531.335036 0.0314 BFGS: 533 11:51:11 -531.169998 0.0331 BFGS: 534 11:51:11 -531.602436 0.0361 BFGS: 535 11:51:11 -532.124198 0.0355 BFGS: 536 11:51:11 -532.470032 0.0328 BFGS: 537 11:51:11 -532.672337 0.0290 BFGS: 538 11:51:11 -532.891405 0.0194 BFGS: 539 11:51:11 -532.866062 0.0184 BFGS: 540 11:51:11 -532.544108 0.0146 BFGS: 541 11:51:11 -532.275680 0.0116 BFGS: 542 11:51:11 -532.204320 0.0108 BFGS: 543 11:51:11 -532.194653 0.0107 BFGS: 544 11:51:11 -532.179702 0.0105 BFGS: 545 11:51:11 -532.164100 0.0101 BFGS: 546 11:51:11 -532.149717 0.0096 BFGS: 547 11:51:12 -532.147202 0.0168 BFGS: 548 11:51:12 -532.163106 0.0250 BFGS: 549 11:51:12 -532.191958 0.0292 BFGS: 550 11:51:12 -532.219189 0.0268 BFGS: 551 11:51:12 -532.224253 0.0166 BFGS: 552 11:51:12 -532.191621 0.0129 BFGS: 553 11:51:12 -532.139792 0.0123 BFGS: 554 11:51:12 -532.103261 0.0088 BFGS: 555 11:51:12 -532.089514 0.0056 BFGS: 556 11:51:12 -532.094843 0.0016 BFGS: 557 11:51:12 -532.107068 0.0006 BFGS: 558 11:51:12 -532.112554 0.0003 BFGS: 559 11:51:12 -532.113201 0.0000 BFGS: 560 11:51:12 -532.113172 0.0000 BFGS: 561 11:51:12 -532.113161 0.0000 BFGS: 562 11:51:12 -532.113160 0.0000 BFGS: 563 11:51:12 -532.113157 0.0000 BFGS: 564 11:51:12 -532.113150 0.0000 BFGS: 565 11:51:12 -532.113156 0.0000 BFGS: 566 11:51:12 -532.113155 0.0000 BFGS: 567 11:51:12 -532.113154 0.0000 BFGS: 568 11:51:12 -532.113153 0.0000 BFGS: 569 11:51:12 -532.113153 0.0000 BFGS: 570 11:51:12 -532.113152 0.0000 BFGS: 571 11:51:12 -532.113152 0.0000 Minimization converged after 571 steps. Maximum force component: 3.2726346208128625e-09 eV/Angstrom Maximum stress component: 1.2739128042197885e-10 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'] basis = [[0.00000000e+00 0.00000000e+00 2.50000000e-01] [6.66666667e-01 3.33333333e-01 5.83333333e-01] [3.33333333e-01 6.66666667e-01 9.16666666e-01] [1.00000000e+00 1.00000000e+00 7.50000000e-01] [6.66666667e-01 3.33333333e-01 8.33333336e-02] [3.33333333e-01 6.66666667e-01 4.16666667e-01] [6.66666667e-01 8.33333335e-01 8.33333334e-02] [1.66666665e-01 8.33333331e-01 8.33333334e-02] [1.66666669e-01 3.33333333e-01 8.33333334e-02] [3.33333333e-01 1.66666669e-01 4.16666667e-01] [8.33333331e-01 1.66666665e-01 4.16666667e-01] [8.33333335e-01 6.66666667e-01 4.16666667e-01] [1.00000000e+00 5.00000002e-01 7.50000000e-01] [4.99999998e-01 4.99999998e-01 7.50000000e-01] [5.00000002e-01 1.42628132e-10 7.50000000e-01] [3.33333333e-01 1.66666665e-01 9.16666667e-01] [8.33333335e-01 1.66666669e-01 9.16666667e-01] [8.33333331e-01 6.66666667e-01 9.16666667e-01] [1.42631240e-10 4.99999998e-01 2.50000000e-01] [5.00000002e-01 5.00000002e-01 2.50000000e-01] [4.99999998e-01 1.00000000e+00 2.50000000e-01] [6.66666667e-01 8.33333331e-01 5.83333333e-01] [1.66666669e-01 8.33333335e-01 5.83333333e-01] [1.66666665e-01 3.33333333e-01 5.83333333e-01]] cellpar = Cell([[19.25311991973775, -4.356455202004901e-12, 1.2653660323462585e-15], [-9.626559959865093, 16.67369095260328, -2.621508122457138e-15], [7.775032870235209e-16, 8.197279198082899e-15, 11.790430737253331]]) forces = [[-5.04840129e-26 -5.20784658e-25 -7.50004354e-10] [-5.02140034e-26 -5.20878192e-25 -7.50004354e-10] [-5.05110138e-26 -5.20784658e-25 -7.50004354e-10] [ 5.02140034e-26 5.20878192e-25 7.50004354e-10] [ 5.02140034e-26 5.21252329e-25 7.50004354e-10] [ 5.02140034e-26 5.20878192e-25 7.50004354e-10] [ 7.77415574e-10 3.27263462e-09 -2.72045267e-09] [-3.22289251e-09 -9.63055674e-10 -2.72045267e-09] [ 2.44547693e-09 -2.30957895e-09 -2.72045267e-09] [ 7.77415574e-10 3.27263462e-09 -2.72045267e-09] [-3.22289251e-09 -9.63055674e-10 -2.72045267e-09] [ 2.44547693e-09 -2.30957895e-09 -2.72045267e-09] [ 7.77415574e-10 3.27263462e-09 -2.72045267e-09] [-3.22289251e-09 -9.63055674e-10 -2.72045267e-09] [ 2.44547693e-09 -2.30957895e-09 -2.72045267e-09] [-7.77415574e-10 -3.27263462e-09 2.72045267e-09] [ 3.22289251e-09 9.63055674e-10 2.72045267e-09] [-2.44547693e-09 2.30957895e-09 2.72045267e-09] [-7.77415574e-10 -3.27263462e-09 2.72045267e-09] [ 3.22289251e-09 9.63055674e-10 2.72045267e-09] [-2.44547693e-09 2.30957895e-09 2.72045267e-09] [-7.77415574e-10 -3.27263462e-09 2.72045267e-09] [ 3.22289251e-09 9.63055674e-10 2.72045267e-09] [-2.44547693e-09 2.30957895e-09 2.72045267e-09]] stress = [-1.27391280e-10 -1.27391280e-10 -1.20930811e-10 -7.20737361e-26 -3.20796364e-27 1.15719563e-25] energy per atom = -22.171381312877596 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_hR8_148_cf, while relaxed is A_cI2_229_a. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.