element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR36_167_def_f Parameter names: ['a', 'c/a', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.0495301', '3.6759176', '0.50600817', '0.90363734', '0.17688175', '0.25203044', '0.041032101', '0.95060742', '0.36070685'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0. ] [0.74399183 0. 0.25 ] [0.47451393 0.60063476 0.27751651] [0.57659139 0.83350804 0.28411546]] spacegroup = 167 cell = [[8.0495, 0, 0], [-4.02475, 6.9710714877628, 0], [0, 0, 29.5894]] ========================================= Step Time Energy fmax BFGS: 0 20:58:58 -546.182781 24.1171 BFGS: 1 20:58:58 -601.941163 18.2554 BFGS: 2 20:58:58 -644.751599 14.3333 BFGS: 3 20:58:58 -674.958192 13.9178 BFGS: 4 20:58:58 -705.676088 9.8204 BFGS: 5 20:58:58 -730.400703 9.5230 BFGS: 6 20:58:58 -748.060717 7.6859 BFGS: 7 20:58:58 -763.606314 6.9877 BFGS: 8 20:58:58 -778.611155 7.0000 BFGS: 9 20:58:58 -792.541134 7.1822 BFGS: 10 20:58:59 -809.983847 8.5529 BFGS: 11 20:58:59 -829.525892 8.7112 BFGS: 12 20:58:59 -845.827995 6.7951 BFGS: 13 20:58:59 -852.174379 6.2307 BFGS: 14 20:58:59 -857.091318 5.5678 BFGS: 15 20:58:59 -860.902239 5.0760 BFGS: 16 20:58:59 -864.356086 4.6538 BFGS: 17 20:58:59 -867.701850 4.2704 BFGS: 18 20:58:59 -871.101758 4.0437 BFGS: 19 20:58:59 -874.652351 4.0246 BFGS: 20 20:58:59 -878.367384 4.0330 BFGS: 21 20:58:59 -882.588580 4.0761 BFGS: 22 20:58:59 -887.883401 4.1247 BFGS: 23 20:58:59 -893.774946 4.1234 BFGS: 24 20:58:59 -900.326657 4.4598 BFGS: 25 20:58:59 -907.606509 5.3869 BFGS: 26 20:59:00 -915.744422 6.4386 BFGS: 27 20:59:00 -924.746089 7.6739 BFGS: 28 20:59:00 -934.904902 9.0423 BFGS: 29 20:59:00 -946.200445 10.7434 BFGS: 30 20:59:00 -956.081801 14.5135 BFGS: 31 20:59:00 -972.083677 14.8227 BFGS: 32 20:59:00 -990.013854 16.9654 BFGS: 33 20:59:00 -1009.950144 18.8137 BFGS: 34 20:59:00 -1031.302735 19.5998 BFGS: 35 20:59:00 -1052.130480 17.6540 BFGS: 36 20:59:00 -1068.177063 10.3036 BFGS: 37 20:59:00 -1075.977184 6.7943 BFGS: 38 20:59:00 -1080.279549 5.3653 BFGS: 39 20:59:00 -1084.176468 6.8882 BFGS: 40 20:59:00 -1086.665156 7.0243 BFGS: 41 20:59:00 -1088.941771 6.4860 BFGS: 42 20:59:00 -1090.926126 5.7784 BFGS: 43 20:59:01 -1092.679192 4.9772 BFGS: 44 20:59:01 -1094.117016 4.2155 BFGS: 45 20:59:01 -1095.293205 3.5371 BFGS: 46 20:59:01 -1096.246016 3.4291 BFGS: 47 20:59:01 -1097.041802 3.3848 BFGS: 48 20:59:01 -1097.719097 3.3350 BFGS: 49 20:59:01 -1098.311316 3.2862 BFGS: 50 20:59:01 -1098.840770 3.2364 BFGS: 51 20:59:01 -1099.324240 3.1875 BFGS: 52 20:59:01 -1099.773373 3.1391 BFGS: 53 20:59:01 -1100.196729 3.0916 BFGS: 54 20:59:01 -1100.600440 3.0450 BFGS: 55 20:59:01 -1100.989157 3.0029 BFGS: 56 20:59:01 -1101.365411 2.9597 BFGS: 57 20:59:01 -1101.733476 2.9152 BFGS: 58 20:59:02 -1102.095042 2.8817 BFGS: 59 20:59:02 -1102.450124 2.8389 BFGS: 60 20:59:02 -1102.800555 2.7972 BFGS: 61 20:59:02 -1103.146927 2.7557 BFGS: 62 20:59:02 -1103.489947 2.7151 BFGS: 63 20:59:02 -1103.830141 2.6749 BFGS: 64 20:59:02 -1104.168074 2.6392 BFGS: 65 20:59:02 -1104.503300 2.6004 BFGS: 66 20:59:02 -1104.837482 2.5617 BFGS: 67 20:59:02 -1105.170249 2.5236 BFGS: 68 20:59:02 -1105.501799 2.4860 BFGS: 69 20:59:02 -1105.832323 2.4489 BFGS: 70 20:59:02 -1106.161994 2.4122 BFGS: 71 20:59:02 -1106.490974 2.3760 BFGS: 72 20:59:02 -1106.819416 2.3403 BFGS: 73 20:59:03 -1107.147464 2.3050 BFGS: 74 20:59:03 -1107.475259 2.2703 BFGS: 75 20:59:03 -1107.802937 2.2361 BFGS: 76 20:59:03 -1108.130634 2.2023 BFGS: 77 20:59:03 -1108.458481 2.1691 BFGS: 78 20:59:03 -1108.786745 2.1384 BFGS: 79 20:59:03 -1109.114652 2.1056 BFGS: 80 20:59:03 -1109.443762 2.0746 BFGS: 81 20:59:03 -1109.773466 2.0429 BFGS: 82 20:59:03 -1110.103990 2.0129 BFGS: 83 20:59:03 -1110.435414 1.9825 BFGS: 84 20:59:03 -1110.767876 1.9535 BFGS: 85 20:59:03 -1111.101469 1.9243 BFGS: 86 20:59:03 -1111.436311 1.8964 BFGS: 87 20:59:03 -1111.772488 1.8684 BFGS: 88 20:59:04 -1112.110098 1.8417 BFGS: 89 20:59:04 -1112.449209 1.8149 BFGS: 90 20:59:04 -1112.789892 1.7893 BFGS: 91 20:59:04 -1113.132187 1.7638 BFGS: 92 20:59:04 -1113.476794 1.7400 BFGS: 93 20:59:04 -1113.824897 1.7168 BFGS: 94 20:59:04 -1114.180052 1.6943 BFGS: 95 20:59:04 -1114.536098 1.6727 BFGS: 96 20:59:04 -1114.893785 1.6503 BFGS: 97 20:59:04 -1115.253401 1.6299 BFGS: 98 20:59:04 -1115.615403 1.6077 BFGS: 99 20:59:04 -1115.980141 1.5894 BFGS: 100 20:59:04 -1116.348168 1.5665 BFGS: 101 20:59:04 -1116.719759 1.5531 BFGS: 102 20:59:04 -1117.096173 1.5209 BFGS: 103 20:59:05 -1117.465104 1.4501 BFGS: 104 20:59:05 -1117.851439 1.4557 BFGS: 105 20:59:05 -1118.241146 1.4754 BFGS: 106 20:59:05 -1118.637592 1.4919 BFGS: 107 20:59:05 -1119.040319 1.5105 BFGS: 108 20:59:05 -1119.450224 1.5294 BFGS: 109 20:59:05 -1119.867737 1.5491 BFGS: 110 20:59:05 -1120.293468 1.5693 BFGS: 111 20:59:05 -1120.727967 1.5901 BFGS: 112 20:59:05 -1121.171803 1.6113 BFGS: 113 20:59:05 -1121.625536 1.6329 BFGS: 114 20:59:05 -1122.089718 1.6548 BFGS: 115 20:59:05 -1122.564885 1.6769 BFGS: 116 20:59:05 -1123.051556 1.6992 BFGS: 117 20:59:05 -1123.550221 1.7214 BFGS: 118 20:59:06 -1124.061345 1.7437 BFGS: 119 20:59:06 -1124.585354 1.7657 BFGS: 120 20:59:06 -1125.122635 1.7876 BFGS: 121 20:59:06 -1125.673530 1.8091 BFGS: 122 20:59:06 -1126.238332 1.8303 BFGS: 123 20:59:06 -1126.817279 1.8509 BFGS: 124 20:59:06 -1127.410871 1.8709 BFGS: 125 20:59:06 -1128.019240 1.8909 BFGS: 126 20:59:06 -1128.642922 1.9094 BFGS: 127 20:59:06 -1129.282257 1.9274 BFGS: 128 20:59:06 -1129.935558 1.9446 BFGS: 129 20:59:06 -1130.603333 1.9606 BFGS: 130 20:59:06 -1131.285134 1.9755 BFGS: 131 20:59:06 -1131.980861 1.9893 BFGS: 132 20:59:06 -1132.690140 2.0020 BFGS: 133 20:59:07 -1133.412663 2.0135 BFGS: 134 20:59:07 -1134.147995 2.0237 BFGS: 135 20:59:07 -1134.895707 2.0328 BFGS: 136 20:59:07 -1135.655293 2.0405 BFGS: 137 20:59:07 -1136.426242 2.0471 BFGS: 138 20:59:07 -1137.207988 2.0523 BFGS: 139 20:59:07 -1137.999966 2.0563 BFGS: 140 20:59:07 -1138.802708 2.0670 BFGS: 141 20:59:07 -1139.615444 2.0644 BFGS: 142 20:59:07 -1140.440361 2.0670 BFGS: 143 20:59:07 -1141.269148 2.0950 BFGS: 144 20:59:07 -1142.109740 2.1413 BFGS: 145 20:59:07 -1142.950787 2.2027 BFGS: 146 20:59:07 -1143.807542 2.2417 BFGS: 147 20:59:07 -1144.626554 2.3638 BFGS: 148 20:59:07 -1145.473294 2.4438 BFGS: 149 20:59:08 -1146.360613 2.4593 BFGS: 150 20:59:08 -1147.246721 2.4795 BFGS: 151 20:59:08 -1148.127847 2.5077 BFGS: 152 20:59:08 -1149.009954 2.5519 BFGS: 153 20:59:08 -1149.895014 2.6001 BFGS: 154 20:59:08 -1150.781603 2.6563 BFGS: 155 20:59:08 -1151.671037 2.7201 BFGS: 156 20:59:08 -1152.565026 2.7820 BFGS: 157 20:59:08 -1153.459588 2.8425 BFGS: 158 20:59:08 -1154.355777 2.9133 BFGS: 159 20:59:08 -1155.251415 2.9749 BFGS: 160 20:59:08 -1156.147431 3.0394 BFGS: 161 20:59:08 -1157.043307 3.0984 BFGS: 162 20:59:08 -1157.943468 3.1700 BFGS: 163 20:59:08 -1158.841401 3.2315 BFGS: 164 20:59:09 -1159.738941 3.2932 BFGS: 165 20:59:09 -1160.634664 3.3540 BFGS: 166 20:59:09 -1161.529031 3.4142 BFGS: 167 20:59:09 -1162.421818 3.4738 BFGS: 168 20:59:09 -1163.313067 3.5327 BFGS: 169 20:59:09 -1164.202747 3.5909 BFGS: 170 20:59:09 -1165.090878 3.6484 BFGS: 171 20:59:09 -1165.977490 3.7052 BFGS: 172 20:59:09 -1166.862631 3.7613 BFGS: 173 20:59:09 -1167.746370 3.8166 BFGS: 174 20:59:09 -1168.628788 3.8713 BFGS: 175 20:59:09 -1169.509983 3.9253 BFGS: 176 20:59:09 -1170.390063 3.9786 BFGS: 177 20:59:09 -1171.269151 4.0313 BFGS: 178 20:59:09 -1172.147377 4.0832 BFGS: 179 20:59:10 -1173.024881 4.1346 BFGS: 180 20:59:10 -1173.901807 4.1853 BFGS: 181 20:59:10 -1174.778307 4.2354 BFGS: 182 20:59:10 -1175.654537 4.2849 BFGS: 183 20:59:10 -1176.530654 4.3339 BFGS: 184 20:59:10 -1177.406818 4.3823 BFGS: 185 20:59:10 -1178.283191 4.4302 BFGS: 186 20:59:10 -1179.159932 4.4776 BFGS: 187 20:59:10 -1180.037201 4.5245 BFGS: 188 20:59:10 -1180.915298 4.5734 BFGS: 189 20:59:10 -1181.795027 4.6194 BFGS: 190 20:59:10 -1182.675461 4.6649 BFGS: 191 20:59:10 -1183.557173 4.7102 BFGS: 192 20:59:10 -1184.440145 4.7551 BFGS: 193 20:59:11 -1185.324552 4.7997 BFGS: 194 20:59:11 -1186.210516 4.8440 BFGS: 195 20:59:11 -1187.098174 4.8879 BFGS: 196 20:59:11 -1187.987709 4.9344 BFGS: 197 20:59:11 -1188.880096 4.9867 BFGS: 198 20:59:11 -1189.776079 5.0307 BFGS: 199 20:59:11 -1190.673398 5.0737 BFGS: 200 20:59:11 -1191.573244 5.1166 BFGS: 201 20:59:11 -1192.475422 5.1593 BFGS: 202 20:59:11 -1193.380132 5.2018 BFGS: 203 20:59:11 -1194.287489 5.2441 BFGS: 204 20:59:11 -1195.197940 5.2890 BFGS: 205 20:59:11 -1196.110418 5.3303 BFGS: 206 20:59:11 -1197.026278 5.3722 BFGS: 207 20:59:12 -1197.944990 5.4140 BFGS: 208 20:59:12 -1198.866822 5.4556 BFGS: 209 20:59:12 -1199.791817 5.4971 BFGS: 210 20:59:12 -1200.720073 5.5385 BFGS: 211 20:59:12 -1201.651666 5.5798 BFGS: 212 20:59:12 -1202.586672 5.6211 BFGS: 213 20:59:12 -1203.525162 5.6623 BFGS: 214 20:59:12 -1204.467290 5.7041 BFGS: 215 20:59:12 -1205.414419 5.7472 BFGS: 216 20:59:12 -1206.365604 5.7930 BFGS: 217 20:59:12 -1207.322373 5.8398 BFGS: 218 20:59:12 -1208.281644 5.8805 BFGS: 219 20:59:12 -1209.245336 5.9220 BFGS: 220 20:59:12 -1210.212592 5.9632 BFGS: 221 20:59:12 -1211.184186 6.0078 BFGS: 222 20:59:13 -1212.160347 6.0494 BFGS: 223 20:59:13 -1213.139987 6.0907 BFGS: 224 20:59:13 -1214.123700 6.1320 BFGS: 225 20:59:13 -1215.111437 6.1732 BFGS: 226 20:59:13 -1216.103294 6.2145 BFGS: 227 20:59:13 -1217.099320 6.2557 BFGS: 228 20:59:13 -1218.099565 6.2970 BFGS: 229 20:59:13 -1219.104076 6.3382 BFGS: 230 20:59:13 -1220.112894 6.3795 BFGS: 231 20:59:13 -1221.126432 6.4232 BFGS: 232 20:59:13 -1222.145633 6.4654 BFGS: 233 20:59:13 -1223.168180 6.5067 BFGS: 234 20:59:13 -1224.195327 6.5483 BFGS: 235 20:59:13 -1225.226848 6.5897 BFGS: 236 20:59:14 -1226.262865 6.6312 BFGS: 237 20:59:14 -1227.303399 6.6728 BFGS: 238 20:59:14 -1228.348494 6.7177 BFGS: 239 20:59:14 -1229.400442 6.7602 BFGS: 240 20:59:14 -1230.456018 6.8019 BFGS: 241 20:59:14 -1231.516234 6.8437 BFGS: 242 20:59:14 -1232.580959 6.8855 BFGS: 243 20:59:14 -1233.650300 6.9272 BFGS: 244 20:59:14 -1234.724287 6.9690 BFGS: 245 20:59:14 -1235.803644 7.0152 BFGS: 246 20:59:14 -1236.889693 7.0584 BFGS: 247 20:59:14 -1237.978465 7.1001 BFGS: 248 20:59:14 -1239.072336 7.1420 BFGS: 249 20:59:14 -1240.170814 7.1838 BFGS: 250 20:59:15 -1241.274050 7.2256 BFGS: 251 20:59:15 -1242.382034 7.2674 BFGS: 252 20:59:15 -1243.494786 7.3092 BFGS: 253 20:59:15 -1244.612313 7.3510 BFGS: 254 20:59:15 -1245.734624 7.3927 BFGS: 255 20:59:15 -1246.861722 7.4345 BFGS: 256 20:59:15 -1247.993608 7.4761 BFGS: 257 20:59:15 -1249.130284 7.5178 BFGS: 258 20:59:15 -1250.271771 7.5608 BFGS: 259 20:59:15 -1251.418251 7.6014 BFGS: 260 20:59:15 -1252.570536 7.6430 BFGS: 261 20:59:15 -1253.727313 7.6844 BFGS: 262 20:59:15 -1254.888860 7.7257 BFGS: 263 20:59:15 -1256.055114 7.7669 BFGS: 264 20:59:15 -1257.226080 7.8081 BFGS: 265 20:59:16 -1258.401743 7.8491 BFGS: 266 20:59:16 -1259.582938 7.8956 BFGS: 267 20:59:16 -1260.773136 7.9394 BFGS: 268 20:59:16 -1261.965595 7.9846 BFGS: 269 20:59:16 -1263.165412 8.0275 BFGS: 270 20:59:16 -1264.367851 8.0683 BFGS: 271 20:59:16 -1265.574945 8.1089 BFGS: 272 20:59:16 -1266.786319 8.1492 BFGS: 273 20:59:16 -1268.002066 8.1893 BFGS: 274 20:59:16 -1269.222237 8.2335 BFGS: 275 20:59:16 -1270.446518 8.2733 BFGS: 276 20:59:16 -1271.674877 8.3126 BFGS: 277 20:59:16 -1272.907512 8.3550 BFGS: 278 20:59:17 -1274.144145 8.3936 BFGS: 279 20:59:17 -1275.385072 8.4320 BFGS: 280 20:59:17 -1276.630167 8.4700 BFGS: 281 20:59:17 -1277.879377 8.5078 BFGS: 282 20:59:17 -1279.132758 8.5461 BFGS: 283 20:59:17 -1280.390389 8.5832 BFGS: 284 20:59:17 -1281.651882 8.6199 BFGS: 285 20:59:17 -1282.917210 8.6562 BFGS: 286 20:59:17 -1284.186304 8.6922 BFGS: 287 20:59:17 -1285.459093 8.7277 BFGS: 288 20:59:17 -1286.735499 8.7628 BFGS: 289 20:59:17 -1288.015444 8.7975 BFGS: 290 20:59:17 -1289.299018 8.8344 BFGS: 291 20:59:17 -1290.586627 8.8686 BFGS: 292 20:59:18 -1291.876796 8.9049 BFGS: 293 20:59:18 -1293.171785 8.9385 BFGS: 294 20:59:18 -1294.468811 8.9706 BFGS: 295 20:59:18 -1295.769109 9.0068 BFGS: 296 20:59:18 -1297.074815 9.0392 BFGS: 297 20:59:18 -1298.382252 9.0702 BFGS: 298 20:59:18 -1299.693052 9.1003 BFGS: 299 20:59:18 -1301.006199 9.1297 BFGS: 300 20:59:18 -1302.321840 9.1585 BFGS: 301 20:59:18 -1303.639812 9.1866 BFGS: 302 20:59:18 -1304.960013 9.2139 BFGS: 303 20:59:18 -1306.282585 9.2430 BFGS: 304 20:59:18 -1307.607396 9.2693 BFGS: 305 20:59:18 -1308.933635 9.2943 BFGS: 306 20:59:19 -1310.261768 9.3187 BFGS: 307 20:59:19 -1311.591565 9.3423 BFGS: 308 20:59:19 -1312.923616 9.3703 BFGS: 309 20:59:19 -1314.258271 9.3925 BFGS: 310 20:59:19 -1315.594214 9.4139 BFGS: 311 20:59:19 -1316.931172 9.4343 BFGS: 312 20:59:19 -1318.269114 9.4539 BFGS: 313 20:59:19 -1319.607937 9.4726 BFGS: 314 20:59:19 -1320.947540 9.4905 BFGS: 315 20:59:19 -1322.287811 9.5075 BFGS: 316 20:59:19 -1323.628641 9.5236 BFGS: 317 20:59:19 -1324.969914 9.5388 BFGS: 318 20:59:19 -1326.311517 9.5530 BFGS: 319 20:59:20 -1327.653336 9.5664 BFGS: 320 20:59:20 -1328.995258 9.5788 BFGS: 321 20:59:20 -1330.337174 9.5904 BFGS: 322 20:59:20 -1331.678972 9.6009 BFGS: 323 20:59:20 -1333.020546 9.6106 BFGS: 324 20:59:20 -1334.361935 9.6239 BFGS: 325 20:59:20 -1335.702739 9.6318 BFGS: 326 20:59:20 -1337.042797 9.6399 BFGS: 327 20:59:20 -1338.382377 9.6457 BFGS: 328 20:59:20 -1339.721418 9.6501 BFGS: 329 20:59:20 -1341.059539 9.6538 BFGS: 330 20:59:20 -1342.397289 9.6608 BFGS: 331 20:59:20 -1343.733815 9.6621 BFGS: 332 20:59:21 -1345.070516 9.6631 BFGS: 333 20:59:21 -1346.406260 9.6632 BFGS: 334 20:59:21 -1347.742015 9.6734 BFGS: 335 20:59:21 -1349.083255 9.6811 BFGS: 336 20:59:21 -1350.418683 9.6781 BFGS: 337 20:59:21 -1351.754536 9.6793 BFGS: 338 20:59:21 -1353.090420 9.6765 BFGS: 339 20:59:21 -1354.424290 9.6720 BFGS: 340 20:59:21 -1355.757919 9.6710 BFGS: 341 20:59:21 -1357.093664 9.6683 BFGS: 342 20:59:21 -1358.428116 9.6620 BFGS: 343 20:59:21 -1359.760817 9.6544 BFGS: 344 20:59:21 -1361.092278 9.6461 BFGS: 345 20:59:22 -1362.422540 9.6371 BFGS: 346 20:59:22 -1363.751644 9.6273 BFGS: 347 20:59:22 -1365.079587 9.6169 BFGS: 348 20:59:22 -1366.406370 9.6058 BFGS: 349 20:59:22 -1367.731984 9.5940 BFGS: 350 20:59:22 -1369.056423 9.5816 BFGS: 351 20:59:22 -1370.379686 9.5697 BFGS: 352 20:59:22 -1371.702454 9.5554 BFGS: 353 20:59:22 -1373.024577 9.5411 BFGS: 354 20:59:22 -1374.345310 9.5261 BFGS: 355 20:59:22 -1375.664821 9.5106 BFGS: 356 20:59:22 -1376.983107 9.4945 BFGS: 357 20:59:23 -1378.300186 9.4779 BFGS: 358 20:59:23 -1379.616142 9.4636 BFGS: 359 20:59:23 -1380.931833 9.4465 BFGS: 360 20:59:23 -1382.245376 9.4280 BFGS: 361 20:59:23 -1383.558267 9.4094 BFGS: 362 20:59:23 -1384.869946 9.3902 BFGS: 363 20:59:23 -1386.180483 9.3705 BFGS: 364 20:59:23 -1387.489847 9.3504 BFGS: 365 20:59:23 -1388.798047 9.3298 BFGS: 366 20:59:23 -1390.105241 9.3126 BFGS: 367 20:59:23 -1391.410647 9.2906 BFGS: 368 20:59:23 -1392.715768 9.2727 BFGS: 369 20:59:23 -1394.021380 9.2508 BFGS: 370 20:59:24 -1395.325074 9.2281 BFGS: 371 20:59:24 -1396.628008 9.2097 BFGS: 372 20:59:24 -1397.928856 9.1856 BFGS: 373 20:59:24 -1399.229289 9.1616 BFGS: 374 20:59:24 -1400.528524 9.1375 BFGS: 375 20:59:24 -1401.826617 9.1129 BFGS: 376 20:59:24 -1403.123586 9.0881 BFGS: 377 20:59:24 -1404.419377 9.0629 BFGS: 378 20:59:24 -1405.714024 9.0375 BFGS: 379 20:59:24 -1407.008533 9.0184 BFGS: 380 20:59:24 -1408.304751 8.9934 BFGS: 381 20:59:24 -1409.598534 8.9671 BFGS: 382 20:59:24 -1410.891429 8.9443 BFGS: 383 20:59:25 -1412.181512 8.9169 BFGS: 384 20:59:25 -1413.471820 8.8902 BFGS: 385 20:59:25 -1414.760448 8.8629 BFGS: 386 20:59:25 -1416.047986 8.8354 BFGS: 387 20:59:25 -1417.334147 8.8076 BFGS: 388 20:59:25 -1418.619006 8.7795 BFGS: 389 20:59:25 -1419.902604 8.7531 BFGS: 390 20:59:25 -1421.187061 8.7253 BFGS: 391 20:59:25 -1422.468828 8.6963 BFGS: 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21:00:19 -1680.608491 20.1435 BFGS: 1002 21:00:19 -1682.536361 20.2042 BFGS: 1003 21:00:19 -1684.462716 20.2654 BFGS: 1004 21:00:19 -1686.389078 20.3272 BFGS: 1005 21:00:19 -1688.316211 20.3897 BFGS: 1006 21:00:19 -1690.245031 20.4530 BFGS: 1007 21:00:19 -1692.176313 20.5184 BFGS: 1008 21:00:19 -1694.081495 20.5807 BFGS: 1009 21:00:19 -1696.017227 20.6475 BFGS: 1010 21:00:19 -1697.961564 20.7144 BFGS: 1011 21:00:19 -1699.908089 20.7826 BFGS: 1012 21:00:20 -1701.860557 20.8516 BFGS: 1013 21:00:20 -1703.818237 20.9226 BFGS: 1014 21:00:20 -1705.744757 20.9898 BFGS: 1015 21:00:20 -1707.711828 21.0638 BFGS: 1016 21:00:20 -1709.690429 21.1373 BFGS: 1017 21:00:20 -1711.669146 21.2123 BFGS: 1018 21:00:20 -1713.655468 21.2883 BFGS: 1019 21:00:20 -1715.647054 21.3671 BFGS: 1020 21:00:20 -1717.616155 21.4425 BFGS: 1021 21:00:20 -1719.614958 21.5232 BFGS: 1022 21:00:20 -1721.626589 21.6041 BFGS: 1023 21:00:21 -1723.639016 21.6864 BFGS: 1024 21:00:21 -1725.657813 21.7725 BFGS: 1025 21:00:21 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24.1862 BFGS: 1050 21:00:23 -1778.442728 24.3003 BFGS: 1051 21:00:23 -1780.438498 24.4043 BFGS: 1052 21:00:23 -1782.438086 24.5103 BFGS: 1053 21:00:23 -1784.435435 24.6167 BFGS: 1054 21:00:23 -1786.429147 24.7239 BFGS: 1055 21:00:24 -1788.420117 24.8371 BFGS: 1056 21:00:24 -1790.390344 24.9448 BFGS: 1057 21:00:24 -1792.382271 25.0552 BFGS: 1058 21:00:24 -1794.363979 25.1647 BFGS: 1059 21:00:24 -1796.347748 25.2821 BFGS: 1060 21:00:24 -1798.308123 25.3921 BFGS: 1061 21:00:24 -1800.300383 25.5060 BFGS: 1062 21:00:24 -1802.268827 25.6179 BFGS: 1063 21:00:24 -1804.258408 25.7481 BFGS: 1064 21:00:24 -1806.272643 25.8652 BFGS: 1065 21:00:24 -1808.223900 25.9787 BFGS: 1066 21:00:25 -1810.235741 26.0988 BFGS: 1067 21:00:25 -1812.175450 26.2127 BFGS: 1068 21:00:25 -1814.213968 26.3366 BFGS: 1069 21:00:25 -1816.156685 26.4520 BFGS: 1070 21:00:25 -1818.138079 26.5741 BFGS: 1071 21:00:25 -1820.033480 26.6896 BFGS: 1072 21:00:25 -1822.076044 26.8167 BFGS: 1073 21:00:25 -1824.013719 26.9366 BFGS: 1074 21:00:25 -1825.851351 27.0607 BFGS: 1075 21:00:25 -1828.095659 27.2002 BFGS: 1076 21:00:26 -1830.371409 27.3400 BFGS: 1077 21:00:26 -1832.673279 27.4832 BFGS: 1078 21:00:26 -1834.999503 27.6406 BFGS: 1079 21:00:26 -1837.349330 27.7879 BFGS: 1080 21:00:26 -1839.717299 27.9372 BFGS: 1081 21:00:26 -1842.101415 28.0879 BFGS: 1082 21:00:26 -1844.500525 28.2503 BFGS: 1083 21:00:26 -1846.926511 28.4084 BFGS: 1084 21:00:26 -1849.354166 28.5667 BFGS: 1085 21:00:26 -1851.736784 28.7457 BFGS: 1086 21:00:27 -1854.051541 28.9050 BFGS: 1087 21:00:27 -1856.300104 29.0681 BFGS: 1088 21:00:27 -1858.480581 29.2326 BFGS: 1089 21:00:27 -1860.597112 29.3974 BFGS: 1090 21:00:27 -1862.659450 29.5712 BFGS: 1091 21:00:27 -1864.674914 29.7341 BFGS: 1092 21:00:27 -1866.656237 29.8959 BFGS: 1093 21:00:27 -1868.612799 30.0571 BFGS: 1094 21:00:27 -1870.552949 30.2175 BFGS: 1095 21:00:27 -1872.483931 30.3776 BFGS: 1096 21:00:28 -1874.411892 30.5372 BFGS: 1097 21:00:28 -1876.342897 30.7118 BFGS: 1098 21:00:28 -1878.286171 30.8719 BFGS: 1099 21:00:28 -1880.237492 31.0323 BFGS: 1100 21:00:28 -1882.200699 31.1927 BFGS: 1101 21:00:28 -1884.178445 31.3536 BFGS: 1102 21:00:28 -1886.172784 31.5149 BFGS: 1103 21:00:28 -1888.185382 31.6768 BFGS: 1104 21:00:28 -1890.217737 31.8486 BFGS: 1105 21:00:28 -1892.278608 32.0111 BFGS: 1106 21:00:29 -1894.358368 32.1755 BFGS: 1107 21:00:29 -1896.458843 32.3404 BFGS: 1108 21:00:29 -1898.581480 32.5064 BFGS: 1109 21:00:29 -1900.727372 32.6823 BFGS: 1110 21:00:29 -1902.899231 32.8495 BFGS: 1111 21:00:29 -1905.095058 33.0180 BFGS: 1112 21:00:29 -1907.315448 33.1874 BFGS: 1113 21:00:29 -1909.561065 33.3578 BFGS: 1114 21:00:29 -1911.832358 33.5290 BFGS: 1115 21:00:29 -1914.129970 33.7018 BFGS: 1116 21:00:30 -1916.456847 33.8732 BFGS: 1117 21:00:30 -1918.809618 34.0470 BFGS: 1118 21:00:30 -1921.188854 34.2268 BFGS: 1119 21:00:30 -1923.595819 34.4017 BFGS: 1120 21:00:30 -1926.029899 34.5775 BFGS: 1121 21:00:30 -1928.491783 34.7588 BFGS: 1122 21:00:30 -1930.988537 34.9360 BFGS: 1123 21:00:30 -1933.517685 35.1105 BFGS: 1124 21:00:30 -1936.071925 35.2892 BFGS: 1125 21:00:30 -1938.650095 35.4669 BFGS: 1126 21:00:31 -1941.255293 35.6455 BFGS: 1127 21:00:31 -1943.886916 35.8238 BFGS: 1128 21:00:31 -1946.546021 36.0116 BFGS: 1129 21:00:31 -1949.236311 36.1896 BFGS: 1130 21:00:31 -1951.952607 36.3677 BFGS: 1131 21:00:31 -1954.695236 36.5521 BFGS: 1132 21:00:31 -1957.464538 36.7303 BFGS: 1133 21:00:31 -1960.264705 36.9081 BFGS: 1134 21:00:31 -1963.088521 37.0838 BFGS: 1135 21:00:31 -1965.938817 37.2594 BFGS: 1136 21:00:32 -1968.814111 37.4338 BFGS: 1137 21:00:32 -1971.715125 37.6073 BFGS: 1138 21:00:32 -1974.641174 37.7797 BFGS: 1139 21:00:32 -1977.592216 37.9508 BFGS: 1140 21:00:32 -1980.568051 38.1279 BFGS: 1141 21:00:32 -1983.569867 38.2969 BFGS: 1142 21:00:32 -1986.594273 38.4632 BFGS: 1143 21:00:32 -1989.642559 38.6281 BFGS: 1144 21:00:32 -1992.713108 38.7908 BFGS: 1145 21:00:32 -1995.805933 38.9514 BFGS: 1146 21:00:33 -1998.920113 39.1096 BFGS: 1147 21:00:33 -2002.055776 39.2748 BFGS: 1148 21:00:33 -2005.212240 39.4273 BFGS: 1149 21:00:33 -2008.388857 39.5780 BFGS: 1150 21:00:33 -2011.583263 39.7379 BFGS: 1151 21:00:33 -2014.792617 39.8817 BFGS: 1152 21:00:33 -2018.024034 40.0215 BFGS: 1153 21:00:33 -2021.272890 40.1590 BFGS: 1154 21:00:33 -2024.536101 40.2922 BFGS: 1155 21:00:33 -2027.814485 40.4217 BFGS: 1156 21:00:34 -2031.106499 40.5469 BFGS: 1157 21:00:34 -2034.411863 40.6678 BFGS: 1158 21:00:34 -2037.729748 40.7859 BFGS: 1159 21:00:34 -2041.061704 40.8979 BFGS: 1160 21:00:34 -2044.403478 41.0045 BFGS: 1161 21:00:34 -2047.755633 41.1061 BFGS: 1162 21:00:34 -2051.116907 41.2024 BFGS: 1163 21:00:34 -2054.487127 41.2932 BFGS: 1164 21:00:34 -2057.865655 41.3848 BFGS: 1165 21:00:34 -2061.248452 41.4649 BFGS: 1166 21:00:35 -2064.637680 41.5380 BFGS: 1167 21:00:35 -2068.036307 41.6060 BFGS: 1168 21:00:35 -2071.445222 41.6766 BFGS: 1169 21:00:35 -2074.857157 41.7402 BFGS: 1170 21:00:35 -2078.273189 41.7892 BFGS: 1171 21:00:35 -2081.698845 41.8307 BFGS: 1172 21:00:35 -2085.151828 41.8912 BFGS: 1173 21:00:35 -2088.578145 41.9140 BFGS: 1174 21:00:35 -2092.030341 41.9370 BFGS: 1175 21:00:35 -2095.476214 41.9589 BFGS: 1176 21:00:36 -2098.935783 41.9671 BFGS: 1177 21:00:36 -2102.388554 41.9711 BFGS: 1178 21:00:36 -2105.844334 41.9655 BFGS: 1179 21:00:36 -2109.292839 41.9591 BFGS: 1180 21:00:36 -2112.735349 41.9412 BFGS: 1181 21:00:36 -2116.167727 41.9161 BFGS: 1182 21:00:36 -2119.592869 41.8859 BFGS: 1183 21:00:36 -2123.005986 41.8496 BFGS: 1184 21:00:36 -2126.407550 41.8081 BFGS: 1185 21:00:37 -2129.794539 41.7611 BFGS: 1186 21:00:37 -2133.166769 41.7239 BFGS: 1187 21:00:37 -2136.533391 41.6733 BFGS: 1188 21:00:37 -2139.882070 41.6116 BFGS: 1189 21:00:37 -2143.208177 41.5449 BFGS: 1190 21:00:37 -2146.512872 41.4741 BFGS: 1191 21:00:37 -2149.801806 41.3996 BFGS: 1192 21:00:37 -2153.062078 41.3195 BFGS: 1193 21:00:37 -2156.299963 41.2367 BFGS: 1194 21:00:37 -2159.509625 41.1492 BFGS: 1195 21:00:38 -2162.694504 41.0588 BFGS: 1196 21:00:38 -2165.851652 40.9840 BFGS: 1197 21:00:38 -2168.985678 40.8871 BFGS: 1198 21:00:38 -2172.090415 40.8023 BFGS: 1199 21:00:38 -2175.164734 40.6992 BFGS: 1200 21:00:38 -2178.209097 40.5927 BFGS: 1201 21:00:38 -2181.225885 40.4956 BFGS: 1202 21:00:38 -2184.208958 40.3839 BFGS: 1203 21:00:38 -2187.166320 40.2823 BFGS: 1204 21:00:39 -2190.089410 40.1659 BFGS: 1205 21:00:39 -2192.986447 40.0483 BFGS: 1206 21:00:39 -2195.852477 39.9276 BFGS: 1207 21:00:39 -2198.692557 39.8290 BFGS: 1208 21:00:39 -2201.500264 39.7060 BFGS: 1209 21:00:39 -2204.284742 39.5800 BFGS: 1210 21:00:39 -2207.040971 39.4522 BFGS: 1211 21:00:39 -2209.769568 39.3226 BFGS: 1212 21:00:39 -2212.470941 39.1913 BFGS: 1213 21:00:40 -2215.145662 39.0584 BFGS: 1214 21:00:40 -2217.794161 38.9238 BFGS: 1215 21:00:40 -2220.417258 38.7941 BFGS: 1216 21:00:40 -2223.017000 38.6564 BFGS: 1217 21:00:40 -2225.591568 38.5171 BFGS: 1218 21:00:40 -2228.142263 38.3765 BFGS: 1219 21:00:40 -2230.668990 38.2343 BFGS: 1220 21:00:40 -2233.173027 38.0907 BFGS: 1221 21:00:40 -2235.654552 37.9570 BFGS: 1222 21:00:41 -2238.110635 37.8145 BFGS: 1223 21:00:41 -2240.547399 37.6666 BFGS: 1224 21:00:41 -2242.963547 37.5172 BFGS: 1225 21:00:41 -2245.360100 37.3664 BFGS: 1226 21:00:41 -2247.737024 37.2140 BFGS: 1227 21:00:41 -2250.095475 37.0602 BFGS: 1228 21:00:41 -2252.435311 36.9046 BFGS: 1229 21:00:41 -2254.757858 36.7477 BFGS: 1230 21:00:41 -2257.062783 36.5890 BFGS: 1231 21:00:42 -2259.351646 36.4288 BFGS: 1232 21:00:42 -2261.623820 36.2667 BFGS: 1233 21:00:42 -2263.881210 36.1030 BFGS: 1234 21:00:42 -2266.122738 35.9374 BFGS: 1235 21:00:42 -2268.350843 35.7702 BFGS: 1236 21:00:42 -2270.564327 35.6153 BFGS: 1237 21:00:42 -2272.762774 35.4445 BFGS: 1238 21:00:42 -2274.948402 35.2971 BFGS: 1239 21:00:42 -2277.118602 35.1225 BFGS: 1240 21:00:43 -2279.276604 34.9455 BFGS: 1241 21:00:43 -2281.424521 34.7666 BFGS: 1242 21:00:43 -2283.560592 34.5850 BFGS: 1243 21:00:43 -2285.688123 34.4028 BFGS: 1244 21:00:43 -2287.806866 34.2163 BFGS: 1245 21:00:43 -2289.918114 34.0290 BFGS: 1246 21:00:43 -2292.018344 33.8372 BFGS: 1247 21:00:43 -2294.113434 33.6439 BFGS: 1248 21:00:43 -2296.194483 33.4462 BFGS: 1249 21:00:44 -2298.274406 33.2588 BFGS: 1250 21:00:44 -2300.335354 33.0606 BFGS: 1251 21:00:44 -2302.403519 32.8569 BFGS: 1252 21:00:44 -2304.453421 32.6468 BFGS: 1253 21:00:44 -2306.508582 32.4367 BFGS: 1254 21:00:44 -2308.544857 32.2243 BFGS: 1255 21:00:44 -2310.586491 32.0072 BFGS: 1256 21:00:44 -2312.611285 31.7833 BFGS: 1257 21:00:44 -2314.641050 31.5634 BFGS: 1258 21:00:45 -2316.659101 31.3324 BFGS: 1259 21:00:45 -2318.679149 31.1042 BFGS: 1260 21:00:45 -2320.691588 30.8658 BFGS: 1261 21:00:45 -2322.703162 30.6241 BFGS: 1262 21:00:45 -2324.708222 30.3775 BFGS: 1263 21:00:45 -2326.712046 30.1268 BFGS: 1264 21:00:45 -2328.711073 29.8711 BFGS: 1265 21:00:45 -2330.708906 29.6201 BFGS: 1266 21:00:45 -2332.700894 29.3550 BFGS: 1267 21:00:46 -2334.691869 29.0858 BFGS: 1268 21:00:46 -2336.681832 28.8102 BFGS: 1269 21:00:46 -2338.670504 28.5294 BFGS: 1270 21:00:46 -2340.656782 28.2429 BFGS: 1271 21:00:46 -2342.642330 27.9643 BFGS: 1272 21:00:46 -2344.626976 27.6663 BFGS: 1273 21:00:46 -2346.611751 27.3622 BFGS: 1274 21:00:46 -2348.593053 27.0570 BFGS: 1275 21:00:47 -2350.570794 26.7399 BFGS: 1276 21:00:47 -2352.546220 26.4156 BFGS: 1277 21:00:47 -2354.522369 26.0846 BFGS: 1278 21:00:47 -2356.495962 25.7459 BFGS: 1279 21:00:47 -2358.469392 25.3999 BFGS: 1280 21:00:47 -2360.440132 25.0458 BFGS: 1281 21:00:47 -2362.410012 24.6837 BFGS: 1282 21:00:47 -2364.376932 24.3129 BFGS: 1283 21:00:47 -2366.342260 23.9335 BFGS: 1284 21:00:48 -2368.304145 23.5462 BFGS: 1285 21:00:48 -2370.268748 23.1476 BFGS: 1286 21:00:48 -2372.227825 22.7391 BFGS: 1287 21:00:48 -2374.182561 22.3203 BFGS: 1288 21:00:48 -2376.131805 21.8968 BFGS: 1289 21:00:48 -2378.075143 21.4562 BFGS: 1290 21:00:48 -2380.012384 21.0218 BFGS: 1291 21:00:48 -2381.943415 20.5575 BFGS: 1292 21:00:48 -2383.866487 20.0817 BFGS: 1293 21:00:49 -2385.784498 19.5907 BFGS: 1294 21:00:49 -2387.691542 19.0944 BFGS: 1295 21:00:49 -2389.587740 18.6098 BFGS: 1296 21:00:49 -2391.465123 18.0800 BFGS: 1297 21:00:49 -2393.333113 17.5396 BFGS: 1298 21:00:49 -2395.194329 16.9737 BFGS: 1299 21:00:49 -2397.031832 16.3904 BFGS: 1300 21:00:49 -2398.852304 15.7889 BFGS: 1301 21:00:49 -2400.647370 15.1682 BFGS: 1302 21:00:50 -2402.426424 14.5271 BFGS: 1303 21:00:50 -2404.174411 13.8641 BFGS: 1304 21:00:50 -2405.898041 13.1797 BFGS: 1305 21:00:50 -2407.586461 12.4710 BFGS: 1306 21:00:50 -2409.246268 11.7407 BFGS: 1307 21:00:50 -2410.869772 10.9923 BFGS: 1308 21:00:50 -2412.455444 10.2151 BFGS: 1309 21:00:50 -2413.991272 9.3976 BFGS: 1310 21:00:50 -2415.487493 8.5482 BFGS: 1311 21:00:51 -2416.925839 7.6637 BFGS: 1312 21:00:51 -2418.316236 6.9855 BFGS: 1313 21:00:51 -2419.639718 6.6783 BFGS: 1314 21:00:51 -2420.908573 6.2925 BFGS: 1315 21:00:51 -2422.098613 5.9290 BFGS: 1316 21:00:51 -2423.216537 5.5166 BFGS: 1317 21:00:51 -2424.244650 5.1042 BFGS: 1318 21:00:51 -2425.184524 4.6122 BFGS: 1319 21:00:52 -2426.014168 4.0971 BFGS: 1320 21:00:52 -2426.732166 3.4600 BFGS: 1321 21:00:52 -2427.311630 4.3292 BFGS: 1322 21:00:52 -2427.720187 6.4034 BFGS: 1323 21:00:52 -2427.939766 6.7114 BFGS: 1324 21:00:52 -2428.445601 6.6639 BFGS: 1325 21:00:52 -2428.833047 6.2774 BFGS: 1326 21:00:52 -2429.180652 5.7913 BFGS: 1327 21:00:52 -2429.497904 5.2538 BFGS: 1328 21:00:53 -2429.787565 4.6917 BFGS: 1329 21:00:53 -2430.049780 4.1140 BFGS: 1330 21:00:53 -2430.284038 3.5278 BFGS: 1331 21:00:53 -2430.489386 2.9345 BFGS: 1332 21:00:53 -2430.664685 2.3361 BFGS: 1333 21:00:53 -2430.808561 1.7374 BFGS: 1334 21:00:53 -2430.919610 1.1245 BFGS: 1335 21:00:53 -2430.995091 0.5147 BFGS: 1336 21:00:53 -2431.031495 0.2386 BFGS: 1337 21:00:54 -2431.036457 0.2499 BFGS: 1338 21:00:54 -2431.046022 0.3174 BFGS: 1339 21:00:54 -2431.054119 0.2409 BFGS: 1340 21:00:54 -2431.058280 0.0793 BFGS: 1341 21:00:54 -2431.060100 0.0669 BFGS: 1342 21:00:54 -2431.061157 0.0745 BFGS: 1343 21:00:54 -2431.061928 0.0590 BFGS: 1344 21:00:54 -2431.062141 0.0215 BFGS: 1345 21:00:54 -2431.062163 0.0050 BFGS: 1346 21:00:55 -2431.062165 0.0017 BFGS: 1347 21:00:55 -2431.062165 0.0002 BFGS: 1348 21:00:55 -2431.062165 0.0001 BFGS: 1349 21:00:55 -2431.062165 0.0000 BFGS: 1350 21:00:55 -2431.062165 0.0000 BFGS: 1351 21:00:55 -2431.062165 0.0000 BFGS: 1352 21:00:55 -2431.062165 0.0000 BFGS: 1353 21:00:55 -2431.062165 0.0000 BFGS: 1354 21:00:56 -2431.062165 0.0000 BFGS: 1355 21:00:56 -2431.062165 0.0000 Minimization converged after 1355 steps. Maximum force component: 8.897101100128413e-09 eV/Angstrom Maximum stress component: 3.814448043776251e-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', '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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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 = [[5.00000000e-01 0.00000000e+00 0.00000000e+00] [1.00000000e+00 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [3.19892564e-16 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.16649048e-29 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 3.33333333e-01] [1.66666667e-01 8.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 8.33333333e-01] [1.66666667e-01 3.33333333e-01 8.33333333e-01] [1.66666667e-01 8.33333333e-01 8.33333333e-01] [8.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 6.66666667e-01] [8.33333333e-01 1.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 1.66666667e-01] [8.33333333e-01 6.66666667e-01 1.66666667e-01] [8.33333333e-01 1.66666667e-01 1.66666667e-01] [7.82906728e-01 1.16649048e-29 2.50000000e-01] [1.00000000e+00 7.82906728e-01 2.50000000e-01] [2.17093272e-01 2.17093272e-01 2.50000000e-01] [4.49573395e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 1.16240061e-01 5.83333333e-01] [8.83759939e-01 5.50426605e-01 5.83333333e-01] [1.16240061e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 4.49573395e-01 9.16666667e-01] [5.50426605e-01 8.83759939e-01 9.16666667e-01] [2.17093272e-01 1.39978858e-28 7.50000000e-01] [1.24402664e-16 2.17093272e-01 7.50000000e-01] [7.82906728e-01 7.82906728e-01 7.50000000e-01] [8.83759939e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 5.50426605e-01 8.33333333e-02] [4.49573395e-01 1.16240061e-01 8.33333333e-02] [5.50426605e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 8.83759939e-01 4.16666667e-01] [1.16240061e-01 4.49573395e-01 4.16666667e-01] [4.24298545e-01 3.87060221e-01 2.07129783e-01] [6.12939779e-01 3.72383239e-02 2.07129783e-01] [9.62761676e-01 5.75701455e-01 2.07129783e-01] [3.87060221e-01 4.24298545e-01 2.92870217e-01] [3.72383239e-02 6.12939779e-01 2.92870217e-01] [5.75701455e-01 9.62761676e-01 2.92870217e-01] [9.09652115e-02 7.20393554e-01 5.40463116e-01] [2.79606446e-01 3.70571657e-01 5.40463116e-01] [6.29428343e-01 9.09034789e-01 5.40463116e-01] [5.37268876e-02 7.57631878e-01 6.26203550e-01] [7.03904991e-01 9.46273112e-01 6.26203550e-01] [2.42368122e-01 2.96095009e-01 6.26203550e-01] [7.57631878e-01 5.37268876e-02 8.73796450e-01] [9.46273112e-01 7.03904991e-01 8.73796450e-01] [2.96095009e-01 2.42368122e-01 8.73796450e-01] [7.20393554e-01 9.09652115e-02 9.59536884e-01] [3.70571657e-01 2.79606446e-01 9.59536884e-01] [9.09034789e-01 6.29428343e-01 9.59536884e-01] [5.75701455e-01 6.12939779e-01 7.92870217e-01] [3.87060221e-01 9.62761676e-01 7.92870217e-01] [3.72383239e-02 4.24298545e-01 7.92870217e-01] [6.12939779e-01 5.75701455e-01 7.07129783e-01] [9.62761676e-01 3.87060221e-01 7.07129783e-01] [4.24298545e-01 3.72383239e-02 7.07129783e-01] [2.42368122e-01 9.46273112e-01 1.26203550e-01] [5.37268876e-02 2.96095009e-01 1.26203550e-01] [7.03904991e-01 7.57631878e-01 1.26203550e-01] [2.79606446e-01 9.09034789e-01 4.04631164e-02] [6.29428343e-01 7.20393554e-01 4.04631164e-02] [9.09652115e-02 3.70571657e-01 4.04631164e-02] [9.09034789e-01 2.79606446e-01 4.59536884e-01] [7.20393554e-01 6.29428343e-01 4.59536884e-01] [3.70571657e-01 9.09652115e-02 4.59536884e-01] [9.46273112e-01 2.42368122e-01 3.73796450e-01] [2.96095009e-01 5.37268876e-02 3.73796450e-01] [7.57631878e-01 7.03904991e-01 3.73796450e-01] [5.43131185e-01 7.16238400e-01 2.26980291e-01] [2.83761600e-01 8.26892784e-01 2.26980291e-01] [1.73107216e-01 4.56868815e-01 2.26980291e-01] [7.16238400e-01 5.43131185e-01 2.73019709e-01] [8.26892784e-01 2.83761600e-01 2.73019709e-01] [4.56868815e-01 1.73107216e-01 2.73019709e-01] [2.09797851e-01 4.95717338e-02 5.60313624e-01] [9.50428266e-01 1.60226117e-01 5.60313624e-01] [8.39773883e-01 7.90202149e-01 5.60313624e-01] [3.82905067e-01 8.76464518e-01 6.06353042e-01] [4.93559451e-01 6.17094933e-01 6.06353042e-01] [1.23535482e-01 5.06440549e-01 6.06353042e-01] [8.76464518e-01 3.82905067e-01 8.93646958e-01] [6.17094933e-01 4.93559451e-01 8.93646958e-01] [5.06440549e-01 1.23535482e-01 8.93646958e-01] [4.95717338e-02 2.09797851e-01 9.39686376e-01] [1.60226117e-01 9.50428266e-01 9.39686376e-01] [7.90202149e-01 8.39773883e-01 9.39686376e-01] [4.56868815e-01 2.83761600e-01 7.73019709e-01] [7.16238400e-01 1.73107216e-01 7.73019709e-01] [8.26892784e-01 5.43131185e-01 7.73019709e-01] [2.83761600e-01 4.56868815e-01 7.26980291e-01] [1.73107216e-01 7.16238400e-01 7.26980291e-01] [5.43131185e-01 8.26892784e-01 7.26980291e-01] [1.23535482e-01 6.17094933e-01 1.06353042e-01] [3.82905067e-01 5.06440549e-01 1.06353042e-01] [4.93559451e-01 8.76464518e-01 1.06353042e-01] [9.50428266e-01 7.90202149e-01 6.03136242e-02] [8.39773883e-01 4.95717338e-02 6.03136242e-02] [2.09797851e-01 1.60226117e-01 6.03136242e-02] [7.90202149e-01 9.50428266e-01 4.39686376e-01] [4.95717338e-02 8.39773883e-01 4.39686376e-01] [1.60226117e-01 2.09797851e-01 4.39686376e-01] [6.17094933e-01 1.23535482e-01 3.93646958e-01] [5.06440549e-01 3.82905067e-01 3.93646958e-01] [8.76464518e-01 4.93559451e-01 3.93646958e-01]] cellpar = Cell([[6.247101905218841, 7.289070540871629e-16, -5.08668159866844e-15], [-3.1235509526094183, 5.4101489499496465, -2.2302069333678277e-14], [-1.743250135700763e-14, -9.99221664780282e-14, 14.271927427000378]]) forces = [[ 8.76105682e-29 -4.55237866e-29 2.40182733e-28] [-1.48937966e-28 1.51745955e-29 8.00609109e-29] [ 1.53318494e-29 4.55237866e-29 -4.00304554e-29] [ 6.13273978e-29 1.51745955e-29 -8.00609109e-29] [ 8.76105682e-30 -6.06983822e-29 6.00456831e-29] [ 5.14712088e-29 -2.84523667e-29 -7.00532970e-29] [-7.88495114e-29 3.03491911e-29 -8.00609109e-29] [ 1.09513210e-28 -7.58729777e-30 5.00380693e-29] [-1.29225588e-28 7.58729777e-29 -2.43215350e-43] [-1.40176909e-28 9.10475733e-29 1.20091366e-28] [ 1.75221136e-29 3.03491911e-29 -2.00152277e-28] [ 7.36305225e-29 -9.00991611e-30 -6.81768694e-29] [ 8.76105682e-29 -3.03491911e-29 2.40182733e-28] [-1.48937966e-28 1.51745955e-29 8.00609109e-29] [ 7.26386772e-44 6.06983822e-29 -4.00304554e-29] [ 5.25663409e-29 3.03491911e-29 -8.00609109e-29] [-7.26386772e-44 -6.06983822e-29 4.00304554e-29] [ 5.25663409e-29 -3.03491911e-29 -8.00609109e-29] [ 8.89710110e-09 1.03831937e-24 -7.24432440e-24] [-4.44855055e-09 7.70511557e-09 -3.17624506e-23] [-4.44855055e-09 -7.70511557e-09 3.90069426e-23] [ 8.89710110e-09 1.03816762e-24 -7.24438444e-24] [-4.44855055e-09 7.70511557e-09 -3.17625056e-23] [-4.44855055e-09 -7.70511557e-09 3.90069251e-23] [ 8.89710110e-09 1.03834972e-24 -7.24433440e-24] [-4.44855055e-09 7.70511557e-09 -3.17624356e-23] [-4.44855055e-09 -7.70511557e-09 3.90069451e-23] [-8.89710110e-09 -1.03810693e-24 7.24440696e-24] [ 4.44855055e-09 -7.70511557e-09 3.17625506e-23] [ 4.44855055e-09 7.70511557e-09 -3.90068613e-23] [-8.89710110e-09 -1.03816762e-24 7.24449453e-24] [ 4.44855055e-09 -7.70511557e-09 3.17624306e-23] [ 4.44855055e-09 7.70511557e-09 -3.90069051e-23] [-8.89710110e-09 -1.03809175e-24 7.24442572e-24] [ 4.44855055e-09 -7.70511557e-09 3.17625607e-23] [ 4.44855055e-09 7.70511557e-09 -3.90069301e-23] [ 5.11827477e-09 1.94681758e-09 -1.52802295e-09] [-4.24513087e-09 3.45914718e-09 -1.52802295e-09] [-8.73143900e-10 -5.40596476e-09 -1.52802295e-09] [-8.73143900e-10 5.40596476e-09 1.52802295e-09] [ 5.11827477e-09 -1.94681758e-09 1.52802295e-09] [-4.24513087e-09 -3.45914718e-09 1.52802295e-09] [ 5.11827477e-09 1.94681758e-09 -1.52802295e-09] [-4.24513087e-09 3.45914718e-09 -1.52802295e-09] [-8.73143900e-10 -5.40596476e-09 -1.52802295e-09] [-8.73143900e-10 5.40596476e-09 1.52802295e-09] [ 5.11827477e-09 -1.94681758e-09 1.52802295e-09] [-4.24513087e-09 -3.45914718e-09 1.52802295e-09] [ 5.11827477e-09 1.94681758e-09 -1.52802295e-09] [-4.24513087e-09 3.45914718e-09 -1.52802295e-09] [-8.73143900e-10 -5.40596476e-09 -1.52802295e-09] [-8.73143900e-10 5.40596476e-09 1.52802295e-09] [ 5.11827477e-09 -1.94681758e-09 1.52802295e-09] [-4.24513087e-09 -3.45914718e-09 1.52802295e-09] [-5.11827477e-09 -1.94681758e-09 1.52802295e-09] [ 4.24513087e-09 -3.45914718e-09 1.52802295e-09] [ 8.73143900e-10 5.40596476e-09 1.52802295e-09] [ 8.73143900e-10 -5.40596476e-09 -1.52802295e-09] [-5.11827477e-09 1.94681758e-09 -1.52802295e-09] [ 4.24513087e-09 3.45914718e-09 -1.52802295e-09] [-5.11827477e-09 -1.94681758e-09 1.52802295e-09] [ 4.24513087e-09 -3.45914718e-09 1.52802295e-09] [ 8.73143900e-10 5.40596476e-09 1.52802295e-09] [ 8.73143900e-10 -5.40596476e-09 -1.52802295e-09] [-5.11827477e-09 1.94681758e-09 -1.52802295e-09] [ 4.24513087e-09 3.45914718e-09 -1.52802295e-09] [-5.11827477e-09 -1.94681758e-09 1.52802295e-09] [ 4.24513087e-09 -3.45914718e-09 1.52802295e-09] [ 8.73143900e-10 5.40596476e-09 1.52802295e-09] [ 8.73143900e-10 -5.40596476e-09 -1.52802295e-09] [-5.11827477e-09 1.94681758e-09 -1.52802295e-09] [ 4.24513087e-09 3.45914718e-09 -1.52802295e-09] [ 1.40315283e-11 -2.91310182e-09 1.70411834e-09] [ 2.51580442e-09 1.46870257e-09 1.70411834e-09] [-2.52983594e-09 1.44439925e-09 1.70411834e-09] [-2.52983594e-09 -1.44439925e-09 -1.70411834e-09] [ 1.40315283e-11 2.91310182e-09 -1.70411834e-09] [ 2.51580442e-09 -1.46870257e-09 -1.70411834e-09] [ 1.40315283e-11 -2.91310182e-09 1.70411834e-09] [ 2.51580442e-09 1.46870257e-09 1.70411834e-09] [-2.52983594e-09 1.44439925e-09 1.70411834e-09] [-2.52983594e-09 -1.44439925e-09 -1.70411834e-09] [ 1.40315283e-11 2.91310182e-09 -1.70411834e-09] [ 2.51580442e-09 -1.46870257e-09 -1.70411834e-09] [ 1.40315283e-11 -2.91310182e-09 1.70411834e-09] [ 2.51580442e-09 1.46870257e-09 1.70411834e-09] [-2.52983594e-09 1.44439925e-09 1.70411834e-09] [-2.52983594e-09 -1.44439925e-09 -1.70411834e-09] [ 1.40315283e-11 2.91310182e-09 -1.70411834e-09] [ 2.51580442e-09 -1.46870257e-09 -1.70411834e-09] [-1.40315283e-11 2.91310182e-09 -1.70411834e-09] [-2.51580442e-09 -1.46870257e-09 -1.70411834e-09] [ 2.52983594e-09 -1.44439925e-09 -1.70411834e-09] [ 2.52983594e-09 1.44439925e-09 1.70411834e-09] [-1.40315283e-11 -2.91310182e-09 1.70411834e-09] [-2.51580442e-09 1.46870257e-09 1.70411834e-09] [-1.40315283e-11 2.91310182e-09 -1.70411834e-09] [-2.51580442e-09 -1.46870257e-09 -1.70411834e-09] [ 2.52983594e-09 -1.44439925e-09 -1.70411834e-09] [ 2.52983594e-09 1.44439925e-09 1.70411834e-09] [-1.40315283e-11 -2.91310182e-09 1.70411834e-09] [-2.51580442e-09 1.46870257e-09 1.70411834e-09] [-1.40315283e-11 2.91310182e-09 -1.70411834e-09] [-2.51580442e-09 -1.46870257e-09 -1.70411834e-09] [ 2.52983594e-09 -1.44439925e-09 -1.70411834e-09] [ 2.52983594e-09 1.44439925e-09 1.70411834e-09] [-1.40315283e-11 -2.91310182e-09 1.70411834e-09] [-2.51580442e-09 1.46870257e-09 1.70411834e-09]] stress = [-3.81444804e-10 -3.81444804e-10 -1.94357387e-10 -8.79344586e-24 -2.43599626e-24 1.16001487e-25] energy per atom = -22.509834859079167 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0