element(s): ['O', 'V'] AFLOW prototype label: A2B_tP48_130_2g_g Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.7956', '1.2927805', '0.68149334', '0.51698764', '0.28889423', '0.52426085', '0.15562754', '0.44685197', '0.60860496', '0.47418176', '0.11864874'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'V'] representative atom coordinates = [[0.43149334 0.76698764 0.28889423] [0.27426085 0.40562754 0.44685197] [0.35860496 0.72418176 0.11864874]] spacegroup = 130 cell = [[7.7956, 0, 0], [0, 7.7956, 0], [0, 0, 10.078]] ========================================= Step Time Energy fmax BFGS: 0 15:44:38 134.624066 187.5772 BFGS: 1 15:44:38 -87.838104 103.7602 BFGS: 2 15:44:38 -172.527654 104.7864 BFGS: 3 15:44:38 -231.580336 92.9351 BFGS: 4 15:44:38 -276.592188 83.6199 BFGS: 5 15:44:38 -324.871094 68.8530 BFGS: 6 15:44:38 -380.239047 55.5548 BFGS: 7 15:44:38 -418.588313 49.7105 BFGS: 8 15:44:38 -451.078432 44.9359 BFGS: 9 15:44:38 -480.265124 39.9731 BFGS: 10 15:44:39 -506.172048 34.2100 BFGS: 11 15:44:39 -527.829916 27.6895 BFGS: 12 15:44:40 -544.205820 21.0211 BFGS: 13 15:44:41 -554.528356 15.8944 BFGS: 14 15:44:42 -560.109742 13.2746 BFGS: 15 15:44:42 -564.397112 11.6783 BFGS: 16 15:44:44 -568.214374 10.5932 BFGS: 17 15:44:44 -571.823187 9.8000 BFGS: 18 15:44:45 -575.323690 9.1893 BFGS: 19 15:44:47 -578.752264 8.7116 BFGS: 20 15:44:48 -582.133355 8.3320 BFGS: 21 15:44:49 -585.475310 8.0351 BFGS: 22 15:44:50 -588.783612 7.8127 BFGS: 23 15:44:51 -592.063694 7.6620 BFGS: 24 15:44:52 -595.300662 7.8524 BFGS: 25 15:44:53 -598.488577 8.2567 BFGS: 26 15:44:53 -601.654317 8.6447 BFGS: 27 15:44:55 -604.792066 9.0097 BFGS: 28 15:44:55 -607.943251 9.3639 BFGS: 29 15:44:56 -611.244162 9.7211 BFGS: 30 15:44:57 -614.861646 10.0853 BFGS: 31 15:44:57 -618.831461 10.4412 BFGS: 32 15:44:58 -623.153039 10.7858 BFGS: 33 15:44:59 -627.872174 11.1245 BFGS: 34 15:45:00 -633.070303 11.4565 BFGS: 35 15:45:00 -638.842545 11.7895 BFGS: 36 15:45:01 -645.342250 12.1878 BFGS: 37 15:45:01 -652.747625 12.6809 BFGS: 38 15:45:02 -661.306767 13.1940 BFGS: 39 15:45:03 -671.305418 13.7077 BFGS: 40 15:45:03 -683.087193 14.1679 BFGS: 41 15:45:03 -696.638592 14.3675 BFGS: 42 15:45:03 -704.873410 14.1404 BFGS: 43 15:45:04 -708.173754 14.0084 BFGS: 44 15:45:04 -710.549805 13.9394 BFGS: 45 15:45:04 -712.670778 13.8808 BFGS: 46 15:45:05 -714.667563 13.8292 BFGS: 47 15:45:05 -716.591965 13.7839 BFGS: 48 15:45:05 -718.472632 13.7447 BFGS: 49 15:45:06 -720.327179 13.7086 BFGS: 50 15:45:06 -722.168303 13.6747 BFGS: 51 15:45:06 -724.003895 13.6459 BFGS: 52 15:45:06 -725.838294 13.6296 BFGS: 53 15:45:06 -727.700761 13.6299 BFGS: 54 15:45:07 -729.626795 13.6412 BFGS: 55 15:45:08 -731.637896 13.6612 BFGS: 56 15:45:09 -733.757005 13.6961 BFGS: 57 15:45:09 -736.007548 13.7391 BFGS: 58 15:45:11 -738.412203 13.7957 BFGS: 59 15:45:11 -740.998967 13.8598 BFGS: 60 15:45:13 -743.799275 13.9356 BFGS: 61 15:45:13 -746.848112 14.0288 BFGS: 62 15:45:14 -750.177965 14.1241 BFGS: 63 15:45:15 -753.819993 14.2232 BFGS: 64 15:45:15 -757.810711 14.3292 BFGS: 65 15:45:16 -762.170975 14.4359 BFGS: 66 15:45:17 -766.909932 14.5396 BFGS: 67 15:45:18 -772.034439 14.6337 BFGS: 68 15:45:20 -777.540415 14.7280 BFGS: 69 15:45:21 -783.464992 14.8092 BFGS: 70 15:45:22 -789.750654 14.8732 BFGS: 71 15:45:23 -796.368048 14.9134 BFGS: 72 15:45:24 -803.240977 14.9234 BFGS: 73 15:45:25 -810.224302 14.8920 BFGS: 74 15:45:25 -817.002450 15.0444 BFGS: 75 15:45:26 -822.738502 15.7176 BFGS: 76 15:45:27 -827.035284 16.2408 BFGS: 77 15:45:28 -833.235952 16.6666 BFGS: 78 15:45:29 -838.729011 16.8023 BFGS: 79 15:45:30 -843.432316 16.7728 BFGS: 80 15:45:31 -847.896208 16.6567 BFGS: 81 15:45:32 -852.036699 16.5123 BFGS: 82 15:45:32 -855.966809 16.3513 BFGS: 83 15:45:34 -859.754965 16.1618 BFGS: 84 15:45:35 -863.473105 15.9387 BFGS: 85 15:45:35 -867.169298 15.6688 BFGS: 86 15:45:36 -870.895277 15.3240 BFGS: 87 15:45:37 -874.700257 14.8743 BFGS: 88 15:45:37 -878.646888 14.2541 BFGS: 89 15:45:38 -882.808110 13.3692 BFGS: 90 15:45:39 -887.278659 12.0287 BFGS: 91 15:45:41 -892.131192 9.8921 BFGS: 92 15:45:42 -897.071197 8.6158 BFGS: 93 15:45:43 -900.943176 7.6026 BFGS: 94 15:45:43 -903.611393 6.9597 BFGS: 95 15:45:44 -905.639714 6.5701 BFGS: 96 15:45:46 -907.361818 6.7860 BFGS: 97 15:45:46 -908.823215 6.0238 BFGS: 98 15:45:47 -910.040621 4.8577 BFGS: 99 15:45:48 -911.016787 4.5013 BFGS: 100 15:45:49 -911.617278 4.4530 BFGS: 101 15:45:49 -912.329595 4.9346 BFGS: 102 15:45:50 -912.985387 5.3153 BFGS: 103 15:45:50 -913.458653 5.5486 BFGS: 104 15:45:51 -913.873431 5.6320 BFGS: 105 15:45:52 -914.253615 5.6242 BFGS: 106 15:45:52 -914.609122 5.5467 BFGS: 107 15:45:54 -914.942701 5.4181 BFGS: 108 15:45:54 -915.256242 5.2486 BFGS: 109 15:45:55 -915.550805 5.0472 BFGS: 110 15:45:56 -915.827481 4.8199 BFGS: 111 15:45:57 -916.087526 4.5745 BFGS: 112 15:45:58 -916.331791 4.3099 BFGS: 113 15:45:58 -916.561910 4.3776 BFGS: 114 15:45:59 -916.779703 4.5349 BFGS: 115 15:46:00 -916.987514 4.6976 BFGS: 116 15:46:00 -917.188413 4.8656 BFGS: 117 15:46:01 -917.385447 5.0368 BFGS: 118 15:46:02 -917.583606 5.2124 BFGS: 119 15:46:03 -917.783860 5.3926 BFGS: 120 15:46:04 -917.991026 5.5696 BFGS: 121 15:46:04 -918.207100 5.7475 BFGS: 122 15:46:05 -918.434291 5.9260 BFGS: 123 15:46:05 -918.673868 6.1020 BFGS: 124 15:46:06 -918.926784 6.2747 BFGS: 125 15:46:06 -919.193102 6.4484 BFGS: 126 15:46:07 -919.472849 6.6145 BFGS: 127 15:46:08 -919.766527 6.7791 BFGS: 128 15:46:08 -920.074366 6.9393 BFGS: 129 15:46:09 -920.395453 7.0979 BFGS: 130 15:46:09 -920.730007 7.2450 BFGS: 131 15:46:10 -921.078627 7.3903 BFGS: 132 15:46:11 -921.440988 7.5296 BFGS: 133 15:46:11 -921.817827 7.6647 BFGS: 134 15:46:13 -922.209474 7.7937 BFGS: 135 15:46:13 -922.615946 7.9160 BFGS: 136 15:46:14 -923.035670 8.0352 BFGS: 137 15:46:15 -923.462626 8.1409 BFGS: 138 15:46:16 -923.898577 8.2406 BFGS: 139 15:46:17 -924.342239 8.3283 BFGS: 140 15:46:17 -924.794304 8.4090 BFGS: 141 15:46:18 -925.254563 8.4777 BFGS: 142 15:46:19 -925.723642 8.5384 BFGS: 143 15:46:20 -926.202303 8.5866 BFGS: 144 15:46:21 -926.692493 8.6287 BFGS: 145 15:46:21 -927.194477 8.6554 BFGS: 146 15:46:22 -927.713772 8.6751 BFGS: 147 15:46:23 -928.255070 8.6820 BFGS: 148 15:46:24 -928.826296 8.6852 BFGS: 149 15:46:25 -929.436678 8.6768 BFGS: 150 15:46:25 -930.097036 8.6749 BFGS: 151 15:46:26 -930.820492 8.6690 BFGS: 152 15:46:26 -931.622903 8.6825 BFGS: 153 15:46:27 -932.522509 8.7036 BFGS: 154 15:46:27 -933.532820 8.7687 BFGS: 155 15:46:28 -934.686059 8.8482 BFGS: 156 15:46:29 -935.996232 9.0000 BFGS: 157 15:46:29 -937.555526 9.1793 BFGS: 158 15:46:30 -939.169636 9.4664 BFGS: 159 15:46:31 -940.582649 9.6435 BFGS: 160 15:46:32 -941.901024 9.9871 BFGS: 161 15:46:32 -943.510277 9.9245 BFGS: 162 15:46:33 -944.889601 10.1750 BFGS: 163 15:46:34 -946.085161 10.4018 BFGS: 164 15:46:35 -947.227365 10.6071 BFGS: 165 15:46:35 -948.869507 10.8942 BFGS: 166 15:46:36 -950.610288 10.9880 BFGS: 167 15:46:37 -952.331581 11.5369 BFGS: 168 15:46:38 -954.066220 12.0826 BFGS: 169 15:46:38 -955.953081 12.6844 BFGS: 170 15:46:39 -957.972616 13.3284 BFGS: 171 15:46:39 -960.136317 14.0005 BFGS: 172 15:46:40 -962.486710 14.7099 BFGS: 173 15:46:41 -965.035107 15.4464 BFGS: 174 15:46:41 -967.820794 16.1998 BFGS: 175 15:46:42 -970.900769 16.9545 BFGS: 176 15:46:43 -974.343035 17.6843 BFGS: 177 15:46:43 -978.261771 18.3271 BFGS: 178 15:46:44 -982.844897 18.7490 BFGS: 179 15:46:45 -984.977964 18.6536 BFGS: 180 15:46:46 -988.861272 18.3510 BFGS: 181 15:46:46 -992.159266 17.5734 BFGS: 182 15:46:47 -995.737814 16.4008 BFGS: 183 15:46:48 -1000.293007 16.6760 BFGS: 184 15:46:49 -1004.825375 19.1417 BFGS: 185 15:46:49 -1009.253996 21.7996 BFGS: 186 15:46:50 -1013.743273 24.4267 BFGS: 187 15:46:51 -1017.942573 26.8776 BFGS: 188 15:46:52 -1020.735445 29.5871 BFGS: 189 15:46:53 -1022.635047 28.6531 BFGS: 190 15:46:54 -1025.493094 26.7572 BFGS: 191 15:46:56 -1027.911714 25.6689 BFGS: 192 15:46:56 -1030.218631 24.6308 BFGS: 193 15:46:57 -1032.195702 23.6505 BFGS: 194 15:46:58 -1034.057108 22.6761 BFGS: 195 15:46:59 -1035.678976 21.7918 BFGS: 196 15:47:00 -1037.190919 20.8977 BFGS: 197 15:47:00 -1038.529807 20.0742 BFGS: 198 15:47:02 -1039.769036 19.2554 BFGS: 199 15:47:03 -1040.882513 18.4920 BFGS: 200 15:47:03 -1041.912521 17.7397 BFGS: 201 15:47:04 -1042.850295 17.0304 BFGS: 202 15:47:05 -1043.721153 16.3355 BFGS: 203 15:47:06 -1044.523605 15.6749 BFGS: 204 15:47:06 -1045.273784 15.0297 BFGS: 205 15:47:07 -1045.972766 14.4128 BFGS: 206 15:47:07 -1046.631369 13.8109 BFGS: 207 15:47:08 -1047.251291 13.2330 BFGS: 208 15:47:09 -1047.840082 12.6697 BFGS: 209 15:47:10 -1048.399359 12.1262 BFGS: 210 15:47:11 -1048.934320 11.5964 BFGS: 211 15:47:11 -1049.446431 11.0866 BFGS: 212 15:47:11 -1049.939416 10.5875 BFGS: 213 15:47:12 -1050.414306 10.1038 BFGS: 214 15:47:13 -1050.873820 9.6315 BFGS: 215 15:47:14 -1051.318730 9.1731 BFGS: 216 15:47:15 -1051.751095 8.8361 BFGS: 217 15:47:15 -1052.171469 8.7961 BFGS: 218 15:47:16 -1052.581407 8.7851 BFGS: 219 15:47:17 -1052.981338 8.7605 BFGS: 220 15:47:18 -1053.372335 8.7263 BFGS: 221 15:47:18 -1053.754774 8.6820 BFGS: 222 15:47:19 -1054.129640 8.6284 BFGS: 223 15:47:20 -1054.496965 8.5677 BFGS: 224 15:47:20 -1054.857520 8.5001 BFGS: 225 15:47:21 -1055.211440 8.4472 BFGS: 226 15:47:22 -1055.559318 8.3932 BFGS: 227 15:47:23 -1055.901248 8.3344 BFGS: 228 15:47:24 -1056.237723 8.3691 BFGS: 229 15:47:24 -1056.568804 8.4609 BFGS: 230 15:47:25 -1056.894909 8.5514 BFGS: 231 15:47:25 -1057.216131 8.6410 BFGS: 232 15:47:25 -1057.532472 8.7248 BFGS: 233 15:47:26 -1057.844349 8.8047 BFGS: 234 15:47:27 -1058.152056 8.8800 BFGS: 235 15:47:28 -1058.455638 8.9532 BFGS: 236 15:47:29 -1058.755440 9.0220 BFGS: 237 15:47:30 -1059.051438 9.0830 BFGS: 238 15:47:31 -1059.343965 9.1459 BFGS: 239 15:47:31 -1059.632857 9.2059 BFGS: 240 15:47:32 -1059.918340 9.2626 BFGS: 241 15:47:33 -1060.200689 9.3153 BFGS: 242 15:47:33 -1060.479655 9.3629 BFGS: 243 15:47:35 -1060.755531 9.4088 BFGS: 244 15:47:35 -1061.028483 9.4515 BFGS: 245 15:47:36 -1061.298802 9.4893 BFGS: 246 15:47:36 -1061.566070 9.5247 BFGS: 247 15:47:37 -1061.830796 9.5559 BFGS: 248 15:47:38 -1062.093105 9.5818 BFGS: 249 15:47:39 -1062.353131 9.6060 BFGS: 250 15:47:39 -1062.610920 9.6260 BFGS: 251 15:47:40 -1062.866619 9.6424 BFGS: 252 15:47:40 -1063.120324 9.6546 BFGS: 253 15:47:40 -1063.372172 9.6632 BFGS: 254 15:47:41 -1063.622262 9.6675 BFGS: 255 15:47:42 -1063.870735 9.6680 BFGS: 256 15:47:43 -1064.117696 9.6642 BFGS: 257 15:47:44 -1064.363289 9.6566 BFGS: 258 15:47:45 -1064.607627 9.6446 BFGS: 259 15:47:45 -1064.850859 9.6286 BFGS: 260 15:47:46 -1065.093107 9.6083 BFGS: 261 15:47:47 -1065.334527 9.5839 BFGS: 262 15:47:47 -1065.575249 9.5551 BFGS: 263 15:47:48 -1065.815437 9.5222 BFGS: 264 15:47:49 -1066.055252 9.4841 BFGS: 265 15:47:49 -1066.294755 9.4427 BFGS: 266 15:47:50 -1066.534199 9.3962 BFGS: 267 15:47:51 -1066.773776 9.3460 BFGS: 268 15:47:52 -1067.013615 9.2908 BFGS: 269 15:47:52 -1067.253953 9.2346 BFGS: 270 15:47:53 -1067.494713 9.1751 BFGS: 271 15:47:54 -1067.736231 9.1077 BFGS: 272 15:47:55 -1067.978632 9.0351 BFGS: 273 15:47:55 -1068.222120 8.9584 BFGS: 274 15:47:56 -1068.467273 8.8754 BFGS: 275 15:47:57 -1068.712936 8.8008 BFGS: 276 15:47:58 -1068.959992 8.7101 BFGS: 277 15:47:59 -1069.208632 8.6155 BFGS: 278 15:47:59 -1069.458837 8.5155 BFGS: 279 15:48:00 -1069.710616 8.4116 BFGS: 280 15:48:01 -1069.963848 8.3021 BFGS: 281 15:48:01 -1070.218477 8.1911 BFGS: 282 15:48:02 -1070.474305 8.0749 BFGS: 283 15:48:03 -1070.730657 7.9517 BFGS: 284 15:48:03 -1070.987502 7.8265 BFGS: 285 15:48:04 -1071.244430 7.7023 BFGS: 286 15:48:04 -1071.500230 7.5624 BFGS: 287 15:48:05 -1071.754928 7.4191 BFGS: 288 15:48:05 -1072.008009 7.2678 BFGS: 289 15:48:06 -1072.257970 7.1134 BFGS: 290 15:48:06 -1072.504583 6.9491 BFGS: 291 15:48:07 -1072.746123 6.7875 BFGS: 292 15:48:07 -1072.981977 6.6110 BFGS: 293 15:48:08 -1073.211755 6.4321 BFGS: 294 15:48:09 -1073.434437 6.2439 BFGS: 295 15:48:09 -1073.649255 6.0559 BFGS: 296 15:48:10 -1073.854844 5.8440 BFGS: 297 15:48:11 -1074.051333 5.6361 BFGS: 298 15:48:12 -1074.237779 5.3982 BFGS: 299 15:48:13 -1074.414315 5.1659 BFGS: 300 15:48:13 -1074.580425 4.8918 BFGS: 301 15:48:14 -1074.736295 4.6241 BFGS: 302 15:48:14 -1074.881811 4.2978 BFGS: 303 15:48:15 -1075.017751 3.9643 BFGS: 304 15:48:16 -1075.146375 3.5129 BFGS: 305 15:48:17 -1075.271632 3.0510 BFGS: 306 15:48:18 -1075.363932 2.9718 BFGS: 307 15:48:19 -1075.518626 2.8736 BFGS: 308 15:48:19 -1075.625185 2.8479 BFGS: 309 15:48:20 -1075.720600 2.8350 BFGS: 310 15:48:20 -1075.810214 2.8281 BFGS: 311 15:48:21 -1075.895904 2.8199 BFGS: 312 15:48:22 -1075.978434 2.8437 BFGS: 313 15:48:22 -1076.058320 2.9238 BFGS: 314 15:48:23 -1076.135929 2.9993 BFGS: 315 15:48:23 -1076.211555 3.0697 BFGS: 316 15:48:24 -1076.285433 3.1344 BFGS: 317 15:48:24 -1076.357757 3.1935 BFGS: 318 15:48:25 -1076.428950 3.2458 BFGS: 319 15:48:26 -1076.498655 3.2936 BFGS: 320 15:48:26 -1076.567183 3.3361 BFGS: 321 15:48:27 -1076.634814 3.3736 BFGS: 322 15:48:28 -1076.701324 3.4071 BFGS: 323 15:48:28 -1076.766686 3.4334 BFGS: 324 15:48:28 -1076.831104 3.4540 BFGS: 325 15:48:28 -1076.894582 3.4690 BFGS: 326 15:48:30 -1076.957105 3.4781 BFGS: 327 15:48:30 -1077.018646 3.4813 BFGS: 328 15:48:30 -1077.079167 3.4783 BFGS: 329 15:48:31 -1077.138616 3.4690 BFGS: 330 15:48:31 -1077.196931 3.4532 BFGS: 331 15:48:32 -1077.254037 3.4306 BFGS: 332 15:48:33 -1077.309853 3.4008 BFGS: 333 15:48:33 -1077.364386 3.3644 BFGS: 334 15:48:35 -1077.417414 3.3227 BFGS: 335 15:48:35 -1077.468985 3.2694 BFGS: 336 15:48:36 -1077.518848 3.2052 BFGS: 337 15:48:37 -1077.566813 3.1336 BFGS: 338 15:48:38 -1077.613429 3.0521 BFGS: 339 15:48:39 -1077.657393 2.9603 BFGS: 340 15:48:40 -1077.699717 2.8535 BFGS: 341 15:48:40 -1077.740295 2.7294 BFGS: 342 15:48:41 -1077.779302 2.5840 BFGS: 343 15:48:41 -1077.817321 2.4114 BFGS: 344 15:48:41 -1077.855512 2.1913 BFGS: 345 15:48:42 -1077.893970 1.9249 BFGS: 346 15:48:44 -1077.926907 2.2854 BFGS: 347 15:48:44 -1077.970391 2.8212 BFGS: 348 15:48:45 -1077.995968 2.9961 BFGS: 349 15:48:46 -1078.015342 3.0302 BFGS: 350 15:48:47 -1078.030760 3.0013 BFGS: 351 15:48:48 -1078.044191 2.9508 BFGS: 352 15:48:49 -1078.061769 2.9000 BFGS: 353 15:48:50 -1078.092925 2.8462 BFGS: 354 15:48:51 -1078.125980 2.8440 BFGS: 355 15:48:52 -1078.146003 2.8930 BFGS: 356 15:48:53 -1078.153027 2.9561 BFGS: 357 15:48:54 -1078.156838 3.0161 BFGS: 358 15:48:55 -1078.159824 3.0817 BFGS: 359 15:48:56 -1078.163042 3.1480 BFGS: 360 15:48:57 -1078.167071 3.2043 BFGS: 361 15:48:57 -1078.170608 3.2069 BFGS: 362 15:48:58 -1078.172840 3.1602 BFGS: 363 15:48:59 -1078.173938 3.1104 BFGS: 364 15:48:59 -1078.174501 3.0772 BFGS: 365 15:49:00 -1078.174779 3.0603 BFGS: 366 15:49:00 -1078.174904 3.0551 BFGS: 367 15:49:02 -1078.174959 3.0552 BFGS: 368 15:49:02 -1078.174981 3.0571 BFGS: 369 15:49:03 -1078.174989 3.0599 BFGS: 370 15:49:03 -1078.174992 3.0607 BFGS: 371 15:49:04 -1078.175000 3.0644 BFGS: 372 15:49:04 -1078.175011 3.0671 BFGS: 373 15:49:04 -1078.175051 3.0737 BFGS: 374 15:49:05 -1078.175143 3.0830 BFGS: 375 15:49:06 -1078.175396 3.0984 BFGS: 376 15:49:06 -1078.176046 3.1217 BFGS: 377 15:49:07 -1078.177771 3.1570 BFGS: 378 15:49:08 -1078.182269 3.2096 BFGS: 379 15:49:09 -1078.192727 3.2585 BFGS: 380 15:49:10 -1078.223182 3.2988 BFGS: 381 15:49:11 -1078.291094 3.2138 BFGS: 382 15:49:12 -1078.430226 2.7674 BFGS: 383 15:49:12 -1078.577759 2.0441 BFGS: 384 15:49:13 -1078.669970 1.4570 BFGS: 385 15:49:14 -1078.736067 0.9015 BFGS: 386 15:49:15 -1078.775466 0.3587 BFGS: 387 15:49:15 -1078.784888 0.0249 BFGS: 388 15:49:16 -1078.784982 0.0129 BFGS: 389 15:49:16 -1078.784992 0.0013 BFGS: 390 15:49:17 -1078.784992 0.0002 BFGS: 391 15:49:17 -1078.784992 0.0001 BFGS: 392 15:49:18 -1078.784992 0.0000 BFGS: 393 15:49:19 -1078.784992 0.0000 BFGS: 394 15:49:20 -1078.784992 0.0000 BFGS: 395 15:49:20 -1078.784992 0.0000 BFGS: 396 15:49:21 -1078.784992 0.0000 Minimization converged after 396 steps. Maximum force component: 5.075037536748851e-09 eV/Angstrom Maximum stress component: 4.29848330044899e-10 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[0.55999121 0.58271812 0.31170977] [0.44000879 0.41728188 0.31170977] [0.91728188 0.05999121 0.31170977] [0.08271812 0.94000879 0.31170977] [0.94000879 0.08271812 0.18829023] [0.05999121 0.91728188 0.18829023] [0.58271812 0.55999121 0.18829023] [0.41728188 0.44000879 0.18829023] [0.94000879 0.91728188 0.68829023] [0.05999121 0.08271812 0.68829023] [0.58271812 0.44000879 0.68829023] [0.41728188 0.55999121 0.68829023] [0.55999121 0.41728188 0.81170977] [0.44000879 0.58271812 0.81170977] [0.91728188 0.94000879 0.81170977] [0.08271812 0.05999121 0.81170977] [0.4396219 0.41866437 0.45241902] [0.5603781 0.58133563 0.45241902] [0.08133563 0.9396219 0.45241902] [0.91866437 0.0603781 0.45241902] [0.0603781 0.91866437 0.04758098] [0.9396219 0.08133563 0.04758098] [0.41866437 0.4396219 0.04758098] [0.58133563 0.5603781 0.04758098] [0.0603781 0.08133563 0.54758098] [0.9396219 0.91866437 0.54758098] [0.41866437 0.5603781 0.54758098] [0.58133563 0.4396219 0.54758098] [0.4396219 0.58133563 0.95241902] [0.5603781 0.41866437 0.95241902] [0.08133563 0.0603781 0.95241902] [0.91866437 0.9396219 0.95241902] [0.31867299 0.73603088 0.12243837] [0.68132701 0.26396912 0.12243837] [0.76396912 0.81867299 0.12243837] [0.23603088 0.18132701 0.12243837] [0.18132701 0.23603088 0.37756163] [0.81867299 0.76396912 0.37756163] [0.73603088 0.31867299 0.37756163] [0.26396912 0.68132701 0.37756163] [0.18132701 0.76396912 0.87756163] [0.81867299 0.23603088 0.87756163] [0.73603088 0.68132701 0.87756163] [0.26396912 0.31867299 0.87756163] [0.31867299 0.26396912 0.62243837] [0.68132701 0.73603088 0.62243837] [0.76396912 0.18132701 0.62243837] [0.23603088 0.81867299 0.62243837]] cellpar = Cell([[6.347411328164187, 7.614896655506689e-35, -3.6194994608983305e-35], [-5.688736789938271e-35, 6.347411328164134, 6.525773599771714e-17], [-2.8487764704446648e-34, 8.920985286816072e-17, 10.521859598176507]]) forces = [[ 4.46832206e-09 2.68831758e-09 2.30639887e-09] [-4.46832206e-09 -2.68831758e-09 2.30639887e-09] [-2.68831758e-09 4.46832206e-09 2.30639887e-09] [ 2.68831758e-09 -4.46832206e-09 2.30639887e-09] [-4.46832206e-09 2.68831758e-09 -2.30639887e-09] [ 4.46832206e-09 -2.68831758e-09 -2.30639887e-09] [ 2.68831758e-09 4.46832206e-09 -2.30639887e-09] [-2.68831758e-09 -4.46832206e-09 -2.30639887e-09] [-4.46832206e-09 -2.68831758e-09 -2.30639887e-09] [ 4.46832206e-09 2.68831758e-09 -2.30639887e-09] [ 2.68831758e-09 -4.46832206e-09 -2.30639887e-09] [-2.68831758e-09 4.46832206e-09 -2.30639887e-09] [ 4.46832206e-09 -2.68831758e-09 2.30639887e-09] [-4.46832206e-09 2.68831758e-09 2.30639887e-09] [-2.68831758e-09 -4.46832206e-09 2.30639887e-09] [ 2.68831758e-09 4.46832206e-09 2.30639887e-09] [ 4.20178702e-09 1.91688227e-10 3.48844136e-09] [-4.20178702e-09 -1.91688227e-10 3.48844136e-09] [-1.91688227e-10 4.20178702e-09 3.48844136e-09] [ 1.91688227e-10 -4.20178702e-09 3.48844136e-09] [-4.20178702e-09 1.91688227e-10 -3.48844136e-09] [ 4.20178702e-09 -1.91688227e-10 -3.48844136e-09] [ 1.91688227e-10 4.20178702e-09 -3.48844136e-09] [-1.91688227e-10 -4.20178702e-09 -3.48844136e-09] [-4.20178702e-09 -1.91688227e-10 -3.48844136e-09] [ 4.20178702e-09 1.91688227e-10 -3.48844136e-09] [ 1.91688227e-10 -4.20178702e-09 -3.48844136e-09] [-1.91688227e-10 4.20178702e-09 -3.48844136e-09] [ 4.20178702e-09 -1.91688227e-10 3.48844136e-09] [-4.20178702e-09 1.91688227e-10 3.48844136e-09] [-1.91688227e-10 -4.20178702e-09 3.48844136e-09] [ 1.91688227e-10 4.20178702e-09 3.48844136e-09] [-2.03807585e-10 -5.07503754e-09 1.77213266e-09] [ 2.03807585e-10 5.07503754e-09 1.77213266e-09] [ 5.07503754e-09 -2.03807585e-10 1.77213266e-09] [-5.07503754e-09 2.03807585e-10 1.77213266e-09] [ 2.03807585e-10 -5.07503754e-09 -1.77213266e-09] [-2.03807585e-10 5.07503754e-09 -1.77213266e-09] [-5.07503754e-09 -2.03807585e-10 -1.77213266e-09] [ 5.07503754e-09 2.03807585e-10 -1.77213266e-09] [ 2.03807585e-10 5.07503754e-09 -1.77213266e-09] [-2.03807585e-10 -5.07503754e-09 -1.77213266e-09] [-5.07503754e-09 2.03807585e-10 -1.77213266e-09] [ 5.07503754e-09 -2.03807585e-10 -1.77213266e-09] [-2.03807585e-10 5.07503754e-09 1.77213266e-09] [ 2.03807585e-10 -5.07503754e-09 1.77213266e-09] [ 5.07503754e-09 2.03807585e-10 1.77213266e-09] [-5.07503754e-09 -2.03807585e-10 1.77213266e-09]] stress = [-4.29848330e-10 -4.29848330e-10 1.49700618e-10 5.68970204e-27 -2.27754065e-44 -1.13198618e-60] energy per atom = -22.47468732643226 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0