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 16:05:45 -546.182781 24.117145 BFGS: 1 16:05:47 -601.941163 18.255393 BFGS: 2 16:05:48 -644.751599 14.333261 BFGS: 3 16:05:49 -674.958192 13.917799 BFGS: 4 16:05:50 -705.676088 9.820415 BFGS: 5 16:05:52 -730.400703 9.522957 BFGS: 6 16:05:53 -748.060717 7.685928 BFGS: 7 16:05:53 -763.606314 6.987741 BFGS: 8 16:05:54 -778.611155 7.000025 BFGS: 9 16:05:55 -792.541134 7.182216 BFGS: 10 16:05:57 -809.983847 8.552935 BFGS: 11 16:05:57 -829.525892 8.711160 BFGS: 12 16:05:58 -845.827995 6.795112 BFGS: 13 16:05:59 -852.174379 6.230704 BFGS: 14 16:06:00 -857.091318 5.567806 BFGS: 15 16:06:02 -860.902239 5.076004 BFGS: 16 16:06:03 -864.356086 4.653825 BFGS: 17 16:06:04 -867.701850 4.270382 BFGS: 18 16:06:06 -871.101758 4.043731 BFGS: 19 16:06:07 -874.652351 4.024573 BFGS: 20 16:06:08 -878.367384 4.033046 BFGS: 21 16:06:09 -882.588580 4.076072 BFGS: 22 16:06:10 -887.883401 4.124660 BFGS: 23 16:06:12 -893.774946 4.123438 BFGS: 24 16:06:13 -900.326657 4.459839 BFGS: 25 16:06:13 -907.606509 5.386886 BFGS: 26 16:06:14 -915.744422 6.438598 BFGS: 27 16:06:15 -924.746089 7.673863 BFGS: 28 16:06:16 -934.904902 9.042285 BFGS: 29 16:06:18 -946.200445 10.743361 BFGS: 30 16:06:19 -956.081801 14.513467 BFGS: 31 16:06:21 -972.083677 14.822708 BFGS: 32 16:06:22 -990.013854 16.965447 BFGS: 33 16:06:24 -1009.950144 18.813741 BFGS: 34 16:06:25 -1031.302735 19.599784 BFGS: 35 16:06:26 -1052.130480 17.653953 BFGS: 36 16:06:28 -1068.177063 10.303647 BFGS: 37 16:06:29 -1075.977184 6.794309 BFGS: 38 16:06:30 -1080.279549 5.365299 BFGS: 39 16:06:32 -1084.176468 6.888232 BFGS: 40 16:06:33 -1086.665156 7.024261 BFGS: 41 16:06:35 -1088.941771 6.486027 BFGS: 42 16:06:36 -1090.926126 5.778435 BFGS: 43 16:06:37 -1092.679192 4.977225 BFGS: 44 16:06:38 -1094.117016 4.215493 BFGS: 45 16:06:39 -1095.293205 3.537072 BFGS: 46 16:06:40 -1096.246016 3.429077 BFGS: 47 16:06:41 -1097.041802 3.384780 BFGS: 48 16:06:42 -1097.719097 3.335031 BFGS: 49 16:06:43 -1098.311316 3.286179 BFGS: 50 16:06:44 -1098.840770 3.236369 BFGS: 51 16:06:45 -1099.324240 3.187523 BFGS: 52 16:06:46 -1099.773373 3.139094 BFGS: 53 16:06:47 -1100.196729 3.091642 BFGS: 54 16:06:48 -1100.600440 3.044972 BFGS: 55 16:06:49 -1100.989157 3.002852 BFGS: 56 16:06:50 -1101.365411 2.959723 BFGS: 57 16:06:51 -1101.733476 2.915187 BFGS: 58 16:06:53 -1102.095042 2.881655 BFGS: 59 16:06:54 -1102.450124 2.838898 BFGS: 60 16:06:55 -1102.800555 2.797168 BFGS: 61 16:06:56 -1103.146927 2.755731 BFGS: 62 16:06:57 -1103.489947 2.715086 BFGS: 63 16:06:57 -1103.830141 2.674875 BFGS: 64 16:06:58 -1104.168074 2.639179 BFGS: 65 16:06:59 -1104.503300 2.600390 BFGS: 66 16:07:00 -1104.837482 2.561737 BFGS: 67 16:07:02 -1105.170249 2.523636 BFGS: 68 16:07:03 -1105.501799 2.485993 BFGS: 69 16:07:03 -1105.832323 2.448851 BFGS: 70 16:07:04 -1106.161994 2.412174 BFGS: 71 16:07:04 -1106.490974 2.375986 BFGS: 72 16:07:05 -1106.819416 2.340272 BFGS: 73 16:07:06 -1107.147464 2.305048 BFGS: 74 16:07:07 -1107.475259 2.270311 BFGS: 75 16:07:08 -1107.802937 2.236074 BFGS: 76 16:07:09 -1108.130634 2.202340 BFGS: 77 16:07:09 -1108.458481 2.169123 BFGS: 78 16:07:10 -1108.786745 2.138420 BFGS: 79 16:07:11 -1109.114652 2.105644 BFGS: 80 16:07:12 -1109.443762 2.074603 BFGS: 81 16:07:13 -1109.773466 2.042929 BFGS: 82 16:07:13 -1110.103990 2.012890 BFGS: 83 16:07:14 -1110.435414 1.982460 BFGS: 84 16:07:15 -1110.767876 1.953469 BFGS: 85 16:07:16 -1111.101469 1.924272 BFGS: 86 16:07:17 -1111.436311 1.896388 BFGS: 87 16:07:17 -1111.772488 1.868414 BFGS: 88 16:07:18 -1112.110098 1.841675 BFGS: 89 16:07:19 -1112.449209 1.814914 BFGS: 90 16:07:20 -1112.789892 1.789332 BFGS: 91 16:07:21 -1113.132187 1.763764 BFGS: 92 16:07:22 -1113.476794 1.739970 BFGS: 93 16:07:23 -1113.824897 1.716755 BFGS: 94 16:07:24 -1114.180052 1.694292 BFGS: 95 16:07:24 -1114.536098 1.672736 BFGS: 96 16:07:26 -1114.893785 1.650276 BFGS: 97 16:07:26 -1115.253401 1.629938 BFGS: 98 16:07:27 -1115.615403 1.607672 BFGS: 99 16:07:28 -1115.980141 1.589428 BFGS: 100 16:07:29 -1116.348168 1.566526 BFGS: 101 16:07:30 -1116.719759 1.553090 BFGS: 102 16:07:31 -1117.096173 1.520932 BFGS: 103 16:07:32 -1117.465104 1.450076 BFGS: 104 16:07:33 -1117.851439 1.455677 BFGS: 105 16:07:34 -1118.241146 1.475382 BFGS: 106 16:07:35 -1118.637592 1.491896 BFGS: 107 16:07:36 -1119.040319 1.510527 BFGS: 108 16:07:37 -1119.450224 1.529403 BFGS: 109 16:07:38 -1119.867737 1.549110 BFGS: 110 16:07:39 -1120.293468 1.569341 BFGS: 111 16:07:41 -1120.727967 1.590120 BFGS: 112 16:07:42 -1121.171803 1.611338 BFGS: 113 16:07:43 -1121.625536 1.632935 BFGS: 114 16:07:44 -1122.089718 1.654824 BFGS: 115 16:07:45 -1122.564885 1.676927 BFGS: 116 16:07:46 -1123.051556 1.699157 BFGS: 117 16:07:46 -1123.550221 1.721428 BFGS: 118 16:07:47 -1124.061345 1.743652 BFGS: 119 16:07:48 -1124.585354 1.765737 BFGS: 120 16:07:48 -1125.122635 1.787592 BFGS: 121 16:07:48 -1125.673530 1.809128 BFGS: 122 16:07:49 -1126.238332 1.830254 BFGS: 123 16:07:49 -1126.817279 1.850880 BFGS: 124 16:07:50 -1127.410870 1.870920 BFGS: 125 16:07:51 -1128.019240 1.890920 BFGS: 126 16:07:52 -1128.642922 1.909371 BFGS: 127 16:07:52 -1129.282257 1.927430 BFGS: 128 16:07:53 -1129.935558 1.944601 BFGS: 129 16:07:54 -1130.603333 1.960595 BFGS: 130 16:07:54 -1131.285134 1.975517 BFGS: 131 16:07:55 -1131.980861 1.989338 BFGS: 132 16:07:56 -1132.690140 2.001986 BFGS: 133 16:07:57 -1133.412663 2.013477 BFGS: 134 16:07:58 -1134.147995 2.023735 BFGS: 135 16:07:58 -1134.895707 2.032775 BFGS: 136 16:07:59 -1135.655293 2.040544 BFGS: 137 16:08:00 -1136.426242 2.047060 BFGS: 138 16:08:01 -1137.207988 2.052290 BFGS: 139 16:08:02 -1137.999966 2.056260 BFGS: 140 16:08:02 -1138.802708 2.067033 BFGS: 141 16:08:03 -1139.615444 2.064384 BFGS: 142 16:08:04 -1140.440361 2.067044 BFGS: 143 16:08:05 -1141.269148 2.095040 BFGS: 144 16:08:05 -1142.109740 2.141310 BFGS: 145 16:08:06 -1142.950787 2.202693 BFGS: 146 16:08:07 -1143.807542 2.241744 BFGS: 147 16:08:07 -1144.626554 2.363783 BFGS: 148 16:08:08 -1145.473294 2.443835 BFGS: 149 16:08:09 -1146.360613 2.459325 BFGS: 150 16:08:10 -1147.246721 2.479540 BFGS: 151 16:08:11 -1148.127847 2.507713 BFGS: 152 16:08:12 -1149.009954 2.551880 BFGS: 153 16:08:13 -1149.895014 2.600129 BFGS: 154 16:08:14 -1150.781602 2.656351 BFGS: 155 16:08:14 -1151.671037 2.720133 BFGS: 156 16:08:15 -1152.565026 2.781977 BFGS: 157 16:08:17 -1153.459587 2.842533 BFGS: 158 16:08:17 -1154.355776 2.913270 BFGS: 159 16:08:18 -1155.251415 2.974870 BFGS: 160 16:08:19 -1156.147430 3.039401 BFGS: 161 16:08:21 -1157.043306 3.098439 BFGS: 162 16:08:21 -1157.943467 3.169957 BFGS: 163 16:08:22 -1158.841399 3.231461 BFGS: 164 16:08:22 -1159.738940 3.293189 BFGS: 165 16:08:23 -1160.634663 3.353954 BFGS: 166 16:08:24 -1161.529029 3.414214 BFGS: 167 16:08:25 -1162.421816 3.473769 BFGS: 168 16:08:26 -1163.313065 3.532665 BFGS: 169 16:08:27 -1164.202745 3.590865 BFGS: 170 16:08:28 -1165.090876 3.648368 BFGS: 171 16:08:29 -1165.977488 3.705165 BFGS: 172 16:08:30 -1166.862630 3.761255 BFGS: 173 16:08:31 -1167.746368 3.816640 BFGS: 174 16:08:32 -1168.628786 3.871323 BFGS: 175 16:08:33 -1169.509981 3.925312 BFGS: 176 16:08:34 -1170.390061 3.978617 BFGS: 177 16:08:35 -1171.269149 4.031251 BFGS: 178 16:08:36 -1172.147375 4.083228 BFGS: 179 16:08:37 -1173.024879 4.134563 BFGS: 180 16:08:38 -1173.901805 4.185274 BFGS: 181 16:08:39 -1174.778305 4.235382 BFGS: 182 16:08:40 -1175.654535 4.284904 BFGS: 183 16:08:41 -1176.530652 4.333864 BFGS: 184 16:08:42 -1177.406816 4.382281 BFGS: 185 16:08:43 -1178.283189 4.430178 BFGS: 186 16:08:44 -1179.159930 4.477577 BFGS: 187 16:08:45 -1180.037199 4.524502 BFGS: 188 16:08:46 -1180.915296 4.573378 BFGS: 189 16:08:47 -1181.795025 4.619395 BFGS: 190 16:08:47 -1182.675459 4.664882 BFGS: 191 16:08:48 -1183.557171 4.710162 BFGS: 192 16:08:49 -1184.440143 4.755082 BFGS: 193 16:08:49 -1185.324550 4.799680 BFGS: 194 16:08:50 -1186.210514 4.843955 BFGS: 195 16:08:51 -1187.098172 4.887924 BFGS: 196 16:08:52 -1187.987707 4.934449 BFGS: 197 16:08:53 -1188.880094 4.986693 BFGS: 198 16:08:54 -1189.776077 5.030683 BFGS: 199 16:08:55 -1190.673396 5.073677 BFGS: 200 16:08:56 -1191.573243 5.116642 BFGS: 201 16:08:57 -1192.475420 5.159321 BFGS: 202 16:08:58 -1193.380130 5.201813 BFGS: 203 16:08:59 -1194.287488 5.244054 BFGS: 204 16:09:00 -1195.197938 5.289018 BFGS: 205 16:09:01 -1196.110416 5.330278 BFGS: 206 16:09:02 -1197.026276 5.372243 BFGS: 207 16:09:03 -1197.944988 5.413955 BFGS: 208 16:09:04 -1198.866821 5.455579 BFGS: 209 16:09:05 -1199.791816 5.497085 BFGS: 210 16:09:06 -1200.720072 5.538498 BFGS: 211 16:09:06 -1201.651665 5.579826 BFGS: 212 16:09:07 -1202.586670 5.621083 BFGS: 213 16:09:09 -1203.525161 5.662278 BFGS: 214 16:09:10 -1204.467289 5.704127 BFGS: 215 16:09:11 -1205.414418 5.747162 BFGS: 216 16:09:13 -1206.365602 5.793017 BFGS: 217 16:09:14 -1207.322372 5.839777 BFGS: 218 16:09:15 -1208.281643 5.880547 BFGS: 219 16:09:16 -1209.245335 5.922000 BFGS: 220 16:09:17 -1210.212591 5.963218 BFGS: 221 16:09:18 -1211.184184 6.007765 BFGS: 222 16:09:19 -1212.160345 6.049419 BFGS: 223 16:09:20 -1213.139986 6.090666 BFGS: 224 16:09:21 -1214.123699 6.131955 BFGS: 225 16:09:22 -1215.111435 6.173203 BFGS: 226 16:09:23 -1216.103293 6.214453 BFGS: 227 16:09:24 -1217.099318 6.255705 BFGS: 228 16:09:25 -1218.099564 6.296969 BFGS: 229 16:09:26 -1219.104075 6.338247 BFGS: 230 16:09:27 -1220.112893 6.379544 BFGS: 231 16:09:28 -1221.126431 6.423150 BFGS: 232 16:09:29 -1222.145632 6.465380 BFGS: 233 16:09:30 -1223.168179 6.506743 BFGS: 234 16:09:31 -1224.195326 6.548267 BFGS: 235 16:09:32 -1225.226847 6.589740 BFGS: 236 16:09:33 -1226.262864 6.631238 BFGS: 237 16:09:34 -1227.303398 6.672751 BFGS: 238 16:09:35 -1228.348493 6.717695 BFGS: 239 16:09:37 -1229.400441 6.760157 BFGS: 240 16:09:37 -1230.456017 6.801905 BFGS: 241 16:09:38 -1231.516233 6.843725 BFGS: 242 16:09:39 -1232.580958 6.885485 BFGS: 243 16:09:40 -1233.650299 6.927243 BFGS: 244 16:09:41 -1234.724287 6.969000 BFGS: 245 16:09:42 -1235.803643 7.015167 BFGS: 246 16:09:43 -1236.889692 7.058414 BFGS: 247 16:09:44 -1237.978464 7.100052 BFGS: 248 16:09:45 -1239.072335 7.141984 BFGS: 249 16:09:46 -1240.170814 7.183809 BFGS: 250 16:09:46 -1241.274050 7.225636 BFGS: 251 16:09:47 -1242.382034 7.267443 BFGS: 252 16:09:48 -1243.494786 7.309234 BFGS: 253 16:09:48 -1244.612313 7.351004 BFGS: 254 16:09:49 -1245.734624 7.392748 BFGS: 255 16:09:50 -1246.861722 7.434461 BFGS: 256 16:09:51 -1247.993608 7.476137 BFGS: 257 16:09:52 -1249.130284 7.517769 BFGS: 258 16:09:53 -1250.271771 7.560774 BFGS: 259 16:09:53 -1251.418251 7.601398 BFGS: 260 16:09:54 -1252.570536 7.642998 BFGS: 261 16:09:55 -1253.727313 7.684373 BFGS: 262 16:09:56 -1254.888860 7.725709 BFGS: 263 16:09:57 -1256.055114 7.766945 BFGS: 264 16:09:58 -1257.226080 7.808081 BFGS: 265 16:09:59 -1258.401743 7.849105 BFGS: 266 16:10:00 -1259.582939 7.895636 BFGS: 267 16:10:01 -1260.773136 7.939412 BFGS: 268 16:10:02 -1261.965596 7.984571 BFGS: 269 16:10:03 -1263.165412 8.027511 BFGS: 270 16:10:04 -1264.367852 8.068271 BFGS: 271 16:10:05 -1265.574945 8.108917 BFGS: 272 16:10:05 -1266.786320 8.149238 BFGS: 273 16:10:06 -1268.002067 8.189328 BFGS: 274 16:10:07 -1269.222237 8.233510 BFGS: 275 16:10:08 -1270.446519 8.273282 BFGS: 276 16:10:09 -1271.674878 8.312567 BFGS: 277 16:10:10 -1272.907513 8.355015 BFGS: 278 16:10:11 -1274.144146 8.393613 BFGS: 279 16:10:12 -1275.385073 8.431969 BFGS: 280 16:10:12 -1276.630168 8.470030 BFGS: 281 16:10:13 -1277.879379 8.507787 BFGS: 282 16:10:14 -1279.132759 8.546053 BFGS: 283 16:10:15 -1280.390390 8.583191 BFGS: 284 16:10:15 -1281.651883 8.619905 BFGS: 285 16:10:16 -1282.917212 8.656237 BFGS: 286 16:10:17 -1284.186306 8.692173 BFGS: 287 16:10:18 -1285.459094 8.727700 BFGS: 288 16:10:19 -1286.735501 8.762799 BFGS: 289 16:10:20 -1288.015445 8.797453 BFGS: 290 16:10:21 -1289.299020 8.834438 BFGS: 291 16:10:22 -1290.586629 8.868628 BFGS: 292 16:10:23 -1291.876798 8.904921 BFGS: 293 16:10:24 -1293.171787 8.938496 BFGS: 294 16:10:25 -1294.468813 8.970625 BFGS: 295 16:10:26 -1295.769111 9.006756 BFGS: 296 16:10:27 -1297.074817 9.039160 BFGS: 297 16:10:28 -1298.382254 9.070163 BFGS: 298 16:10:29 -1299.693054 9.100335 BFGS: 299 16:10:30 -1301.006201 9.129727 BFGS: 300 16:10:31 -1302.321842 9.158489 BFGS: 301 16:10:32 -1303.639814 9.186562 BFGS: 302 16:10:33 -1304.960015 9.213936 BFGS: 303 16:10:34 -1306.282587 9.243021 BFGS: 304 16:10:35 -1307.607398 9.269255 BFGS: 305 16:10:36 -1308.933637 9.294339 BFGS: 306 16:10:36 -1310.261770 9.318718 BFGS: 307 16:10:37 -1311.591567 9.342313 BFGS: 308 16:10:38 -1312.923618 9.370332 BFGS: 309 16:10:39 -1314.258274 9.392492 BFGS: 310 16:10:40 -1315.594216 9.413853 BFGS: 311 16:10:41 -1316.931175 9.434313 BFGS: 312 16:10:42 -1318.269117 9.453914 BFGS: 313 16:10:44 -1319.607940 9.472648 BFGS: 314 16:10:44 -1320.947542 9.490508 BFGS: 315 16:10:45 -1322.287814 9.507486 BFGS: 316 16:10:46 -1323.628644 9.523573 BFGS: 317 16:10:48 -1324.969917 9.538760 BFGS: 318 16:10:49 -1326.311519 9.553040 BFGS: 319 16:10:49 -1327.653339 9.566404 BFGS: 320 16:10:50 -1328.995261 9.578845 BFGS: 321 16:10:51 -1330.337177 9.590358 BFGS: 322 16:10:52 -1331.678975 9.600936 BFGS: 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-1365.079592 9.616909 BFGS: 348 16:11:11 -1366.406375 9.605808 BFGS: 349 16:11:12 -1367.731989 9.594037 BFGS: 350 16:11:13 -1369.056429 9.581617 BFGS: 351 16:11:14 -1370.379693 9.569668 BFGS: 352 16:11:15 -1371.702461 9.555395 BFGS: 353 16:11:16 -1373.024584 9.541100 BFGS: 354 16:11:17 -1374.345317 9.526130 BFGS: 355 16:11:18 -1375.664829 9.510620 BFGS: 356 16:11:19 -1376.983115 9.494531 BFGS: 357 16:11:20 -1378.300195 9.477895 BFGS: 358 16:11:21 -1379.616151 9.463641 BFGS: 359 16:11:22 -1380.931843 9.446492 BFGS: 360 16:11:23 -1382.245387 9.428014 BFGS: 361 16:11:24 -1383.558279 9.409393 BFGS: 362 16:11:25 -1384.869958 9.390204 BFGS: 363 16:11:26 -1386.180496 9.370546 BFGS: 364 16:11:27 -1387.489861 9.350400 BFGS: 365 16:11:28 -1388.798062 9.329799 BFGS: 366 16:11:29 -1390.105257 9.312554 BFGS: 367 16:11:29 -1391.410663 9.290640 BFGS: 368 16:11:30 -1392.715785 9.272743 BFGS: 369 16:11:31 -1394.021398 9.250816 BFGS: 370 16:11:32 -1395.325093 9.228147 BFGS: 371 16:11:33 -1396.628028 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BFGS: 1001 16:18:00 -1808.501349 24.957907 BFGS: 1002 16:18:00 -1810.484506 25.120464 BFGS: 1003 16:18:01 -1812.483992 25.297863 BFGS: 1004 16:18:02 -1814.500297 25.460881 BFGS: 1005 16:18:02 -1816.532960 25.626062 BFGS: 1006 16:18:03 -1818.582310 25.792511 BFGS: 1007 16:18:03 -1820.648736 25.960216 BFGS: 1008 16:18:04 -1822.732538 26.129086 BFGS: 1009 16:18:05 -1824.834007 26.299093 BFGS: 1010 16:18:05 -1826.953430 26.470214 BFGS: 1011 16:18:06 -1829.091096 26.642439 BFGS: 1012 16:18:06 -1831.247302 26.815757 BFGS: 1013 16:18:07 -1833.422348 26.990160 BFGS: 1014 16:18:08 -1835.616540 27.165642 BFGS: 1015 16:18:09 -1837.831030 27.356419 BFGS: 1016 16:18:09 -1840.065676 27.537690 BFGS: 1017 16:18:10 -1842.321382 27.721397 BFGS: 1018 16:18:11 -1844.598808 27.900296 BFGS: 1019 16:18:11 -1846.897532 28.081807 BFGS: 1020 16:18:12 -1849.217196 28.263971 BFGS: 1021 16:18:13 -1851.558246 28.447204 BFGS: 1022 16:18:14 -1853.920999 28.631399 BFGS: 1023 16:18:15 -1856.305833 28.816563 BFGS: 1024 16:18:16 -1858.713327 28.997880 BFGS: 1025 16:18:17 -1861.145691 29.185750 BFGS: 1026 16:18:18 -1863.600897 29.373761 BFGS: 1027 16:18:19 -1866.079838 29.559406 BFGS: 1028 16:18:19 -1868.582745 29.749751 BFGS: 1029 16:18:20 -1871.110799 29.941237 BFGS: 1030 16:18:21 -1873.664291 30.153826 BFGS: 1031 16:18:22 -1876.243101 30.346466 BFGS: 1032 16:18:23 -1878.847952 30.539778 BFGS: 1033 16:18:24 -1881.478823 30.733940 BFGS: 1034 16:18:25 -1884.135876 30.928788 BFGS: 1035 16:18:25 -1886.819434 31.124287 BFGS: 1036 16:18:26 -1889.529852 31.320388 BFGS: 1037 16:18:27 -1892.267690 31.531683 BFGS: 1038 16:18:28 -1895.031931 31.729028 BFGS: 1039 16:18:28 -1897.824576 31.926635 BFGS: 1040 16:18:29 -1900.646244 32.132910 BFGS: 1041 16:18:30 -1903.495836 32.331306 BFGS: 1042 16:18:31 -1906.375483 32.532524 BFGS: 1043 16:18:32 -1909.285202 32.731626 BFGS: 1044 16:18:33 -1912.224876 32.930901 BFGS: 1045 16:18:34 -1915.194560 33.130135 BFGS: 1046 16:18:34 -1918.194489 33.329325 BFGS: 1047 16:18:35 -1921.225043 33.538877 BFGS: 1048 16:18:36 -1924.286881 33.738513 BFGS: 1049 16:18:36 -1927.379603 33.937017 BFGS: 1050 16:18:37 -1930.503601 34.135294 BFGS: 1051 16:18:38 -1933.658824 34.332994 BFGS: 1052 16:18:39 -1936.845758 34.531382 BFGS: 1053 16:18:39 -1940.067704 34.728990 BFGS: 1054 16:18:40 -1943.319498 34.924284 BFGS: 1055 16:18:41 -1946.602534 35.118767 BFGS: 1056 16:18:41 -1949.916868 35.311940 BFGS: 1057 16:18:42 -1953.262632 35.503746 BFGS: 1058 16:18:43 -1956.639996 35.694671 BFGS: 1059 16:18:43 -1960.048395 35.881731 BFGS: 1060 16:18:44 -1963.489396 36.068488 BFGS: 1061 16:18:45 -1966.961589 36.258606 BFGS: 1062 16:18:47 -1970.464319 36.440761 BFGS: 1063 16:18:47 -1973.997810 36.620779 BFGS: 1064 16:18:48 -1977.561455 36.798112 BFGS: 1065 16:18:49 -1981.154899 36.972575 BFGS: 1066 16:18:50 -1984.777766 37.149475 BFGS: 1067 16:18:50 -1988.429415 37.317549 BFGS: 1068 16:18:51 -1992.110839 37.482258 BFGS: 1069 16:18:52 -1995.819801 37.642633 BFGS: 1070 16:18:52 -1999.556266 37.799050 BFGS: 1071 16:18:53 -2003.319709 37.951073 BFGS: 1072 16:18:53 -2007.109684 38.098476 BFGS: 1073 16:18:54 -2010.926604 38.253452 BFGS: 1074 16:18:55 -2014.763376 38.391058 BFGS: 1075 16:18:55 -2018.628033 38.532121 BFGS: 1076 16:18:56 -2022.519653 38.661263 BFGS: 1077 16:18:57 -2026.443331 38.783171 BFGS: 1078 16:18:57 -2030.388082 38.896702 BFGS: 1079 16:18:58 -2034.356402 39.004491 BFGS: 1080 16:18:59 -2038.348901 39.105503 BFGS: 1081 16:18:59 -2042.366314 39.199812 BFGS: 1082 16:19:00 -2046.409630 39.288319 BFGS: 1083 16:19:00 -2050.483981 39.370678 BFGS: 1084 16:19:01 -2054.584129 39.443056 BFGS: 1085 16:19:02 -2058.712147 39.509265 BFGS: 1086 16:19:02 -2062.870687 39.575251 BFGS: 1087 16:19:03 -2067.054307 39.629706 BFGS: 1088 16:19:03 -2071.276694 39.672709 BFGS: 1089 16:19:04 -2075.534743 39.712759 BFGS: 1090 16:19:05 -2079.826672 39.744663 BFGS: 1091 16:19:05 -2084.164558 39.768730 BFGS: 1092 16:19:06 -2088.543740 39.787902 BFGS: 1093 16:19:06 -2092.968550 39.800831 BFGS: 1094 16:19:07 -2097.342387 39.809086 BFGS: 1095 16:19:08 -2100.832709 39.818254 BFGS: 1096 16:19:08 -2104.818280 39.833701 BFGS: 1097 16:19:09 -2108.894375 39.834028 BFGS: 1098 16:19:09 -2112.976063 39.832451 BFGS: 1099 16:19:10 -2117.015218 39.826081 BFGS: 1100 16:19:11 -2121.031090 39.815406 BFGS: 1101 16:19:11 -2125.014757 39.800753 BFGS: 1102 16:19:12 -2128.965489 39.789363 BFGS: 1103 16:19:12 -2132.862303 39.767103 BFGS: 1104 16:19:13 -2136.748556 39.750412 BFGS: 1105 16:19:14 -2140.591723 39.730323 BFGS: 1106 16:19:14 -2144.424267 39.701665 BFGS: 1107 16:19:15 -2148.244499 39.662330 BFGS: 1108 16:19:16 -2152.024716 39.619812 BFGS: 1109 16:19:16 -2155.777959 39.573243 BFGS: 1110 16:19:17 -2159.506185 39.535057 BFGS: 1111 16:19:17 -2163.200033 39.509807 BFGS: 1112 16:19:18 -2166.846916 39.463866 BFGS: 1113 16:19:19 -2170.523472 39.401558 BFGS: 1114 16:19:19 -2174.160850 39.335988 BFGS: 1115 16:19:20 -2177.769470 39.265724 BFGS: 1116 16:19:20 -2181.368699 39.191241 BFGS: 1117 16:19:21 -2184.946377 39.112476 BFGS: 1118 16:19:22 -2188.505072 39.029644 BFGS: 1119 16:19:22 -2192.044172 38.942634 BFGS: 1120 16:19:23 -2195.564658 38.860603 BFGS: 1121 16:19:24 -2199.087765 38.764862 BFGS: 1122 16:19:24 -2202.540690 38.666759 BFGS: 1123 16:19:25 -2206.013051 38.567908 BFGS: 1124 16:19:26 -2209.454386 38.460369 BFGS: 1125 16:19:26 -2212.884793 38.355088 BFGS: 1126 16:19:27 -2216.280067 38.239311 BFGS: 1127 16:19:27 -2219.686637 38.117874 BFGS: 1128 16:19:28 -2223.065636 37.997547 BFGS: 1129 16:19:28 -2226.427332 37.868111 BFGS: 1130 16:19:28 -2229.781332 37.732935 BFGS: 1131 16:19:28 -2233.118784 37.596680 BFGS: 1132 16:19:29 -2236.418989 37.452741 BFGS: 1133 16:19:30 -2239.750537 37.306355 BFGS: 1134 16:19:30 -2243.028118 37.153204 BFGS: 1135 16:19:31 -2246.319928 37.001449 BFGS: 1136 16:19:32 -2249.568587 36.851469 BFGS: 1137 16:19:33 -2252.804442 36.685383 BFGS: 1138 16:19:33 -2256.046473 36.510773 BFGS: 1139 16:19:34 -2259.271321 36.331689 BFGS: 1140 16:19:34 -2262.489315 36.146349 BFGS: 1141 16:19:35 -2265.692190 35.955693 BFGS: 1142 16:19:35 -2268.885875 35.758933 BFGS: 1143 16:19:36 -2272.065346 35.556502 BFGS: 1144 16:19:37 -2275.235793 35.349743 BFGS: 1145 16:19:38 -2278.364007 35.167998 BFGS: 1146 16:19:38 -2281.457148 34.950779 BFGS: 1147 16:19:39 -2284.515464 34.731937 BFGS: 1148 16:19:40 -2287.507255 34.521138 BFGS: 1149 16:19:41 -2290.466560 34.296016 BFGS: 1150 16:19:42 -2293.358497 34.063190 BFGS: 1151 16:19:43 -2296.228800 33.837503 BFGS: 1152 16:19:44 -2299.026941 33.599127 BFGS: 1153 16:19:45 -2301.799549 33.365112 BFGS: 1154 16:19:46 -2304.492095 33.119628 BFGS: 1155 16:19:46 -2307.174740 32.883089 BFGS: 1156 16:19:47 -2309.764759 32.628273 BFGS: 1157 16:19:49 -2312.352847 32.389792 BFGS: 1158 16:19:49 -2314.846950 32.129390 BFGS: 1159 16:19:50 -2317.340298 31.886118 BFGS: 1160 16:19:51 -2319.743360 31.630932 BFGS: 1161 16:19:52 -2322.145874 31.384694 BFGS: 1162 16:19:52 -2324.467100 31.119232 BFGS: 1163 16:19:53 -2326.772403 30.875057 BFGS: 1164 16:19:54 -2329.012891 30.616262 BFGS: 1165 16:19:55 -2331.228389 30.358083 BFGS: 1166 16:19:56 -2333.384424 30.090213 BFGS: 1167 16:19:56 -2335.510411 29.828651 BFGS: 1168 16:19:57 -2337.583485 29.558987 BFGS: 1169 16:19:58 -2339.630450 29.342770 BFGS: 1170 16:19:58 -2341.622940 29.070863 BFGS: 1171 16:19:59 -2343.587329 28.811169 BFGS: 1172 16:19:59 -2345.507671 28.538729 BFGS: 1173 16:20:00 -2347.396600 28.273819 BFGS: 1174 16:20:01 -2349.241915 28.000221 BFGS: 1175 16:20:02 -2351.057151 27.731765 BFGS: 1176 16:20:03 -2352.830597 27.456992 BFGS: 1177 16:20:03 -2354.575567 27.187685 BFGS: 1178 16:20:04 -2356.280192 26.911703 BFGS: 1179 16:20:05 -2357.958242 26.642033 BFGS: 1180 16:20:05 -2359.596816 26.364686 BFGS: 1181 16:20:06 -2361.211212 26.095142 BFGS: 1182 16:20:07 -2362.786422 25.816155 BFGS: 1183 16:20:08 -2364.340413 25.547296 BFGS: 1184 16:20:08 -2365.855015 25.269199 BFGS: 1185 16:20:09 -2367.352425 25.001462 BFGS: 1186 16:20:10 -2368.808833 24.722073 BFGS: 1187 16:20:10 -2370.251818 24.456101 BFGS: 1188 16:20:11 -2371.653028 24.169590 BFGS: 1189 16:20:11 -2373.044426 23.905514 BFGS: 1190 16:20:12 -2374.393326 23.616712 BFGS: 1191 16:20:13 -2375.735651 23.390476 BFGS: 1192 16:20:13 -2377.036843 23.100488 BFGS: 1193 16:20:14 -2378.331350 22.850628 BFGS: 1194 16:20:15 -2379.588421 22.568507 BFGS: 1195 16:20:16 -2380.839001 22.304831 BFGS: 1196 16:20:17 -2382.052955 22.022340 BFGS: 1197 16:20:18 -2383.257851 21.755172 BFGS: 1198 16:20:19 -2384.431428 21.468537 BFGS: 1199 16:20:20 -2385.591454 21.196614 BFGS: 1200 16:20:21 -2386.725266 20.911592 BFGS: 1201 16:20:22 -2387.844102 20.636660 BFGS: 1202 16:20:23 -2388.939601 20.352360 BFGS: 1203 16:20:24 -2390.019575 20.075415 BFGS: 1204 16:20:25 -2391.079852 19.793824 BFGS: 1205 16:20:26 -2392.125077 19.515604 BFGS: 1206 16:20:27 -2393.149118 19.231156 BFGS: 1207 16:20:28 -2394.156680 18.958544 BFGS: 1208 16:20:29 -2395.145360 18.671299 BFGS: 1209 16:20:30 -2396.119415 18.389057 BFGS: 1210 16:20:30 -2397.075152 18.100872 BFGS: 1211 16:20:31 -2398.016274 17.816805 BFGS: 1212 16:20:32 -2398.939842 17.527156 BFGS: 1213 16:20:33 -2399.849158 17.241218 BFGS: 1214 16:20:34 -2400.741539 16.949802 BFGS: 1215 16:20:35 -2401.620064 16.661940 BFGS: 1216 16:20:36 -2402.482652 16.379606 BFGS: 1217 16:20:36 -2403.331559 16.089510 BFGS: 1218 16:20:37 -2404.164662 15.793814 BFGS: 1219 16:20:38 -2404.984714 15.501934 BFGS: 1220 16:20:39 -2405.789071 15.209916 BFGS: 1221 16:20:39 -2406.580010 14.913893 BFGS: 1222 16:20:39 -2407.356224 14.613580 BFGS: 1223 16:20:39 -2408.120141 14.316460 BFGS: 1224 16:20:39 -2408.868737 14.013109 BFGS: 1225 16:20:39 -2409.605441 13.714119 BFGS: 1226 16:20:40 -2410.326794 13.413372 BFGS: 1227 16:20:40 -2411.037309 13.114035 BFGS: 1228 16:20:40 -2411.731650 12.814694 BFGS: 1229 16:20:40 -2412.415607 12.512393 BFGS: 1230 16:20:40 -2413.083827 12.196064 BFGS: 1231 16:20:40 -2413.742069 11.893107 BFGS: 1232 16:20:41 -2414.383611 11.571591 BFGS: 1233 16:20:41 -2415.016047 11.267995 BFGS: 1234 16:20:41 -2415.631070 10.940965 BFGS: 1235 16:20:41 -2416.237784 10.636570 BFGS: 1236 16:20:41 -2416.826572 10.304570 BFGS: 1237 16:20:41 -2417.407421 9.998235 BFGS: 1238 16:20:42 -2417.970376 9.662849 BFGS: 1239 16:20:42 -2418.525096 9.352780 BFGS: 1240 16:20:42 -2419.062569 9.015795 BFGS: 1241 16:20:42 -2419.591000 8.700717 BFGS: 1242 16:20:42 -2420.103134 8.363098 BFGS: 1243 16:20:42 -2420.605294 8.042824 BFGS: 1244 16:20:43 -2421.092061 7.704681 BFGS: 1245 16:20:43 -2421.568397 7.388289 BFGS: 1246 16:20:44 -2422.030801 7.059861 BFGS: 1247 16:20:44 -2422.480948 6.730570 BFGS: 1248 16:20:45 -2422.917226 6.389998 BFGS: 1249 16:20:45 -2423.342364 6.071963 BFGS: 1250 16:20:46 -2423.753639 5.729469 BFGS: 1251 16:20:47 -2424.152584 5.393428 BFGS: 1252 16:20:47 -2424.539116 5.060969 BFGS: 1253 16:20:48 -2424.913280 4.724213 BFGS: 1254 16:20:49 -2425.273990 4.382432 BFGS: 1255 16:20:50 -2425.622138 4.044690 BFGS: 1256 16:20:51 -2425.957252 3.702699 BFGS: 1257 16:20:52 -2426.279789 3.365068 BFGS: 1258 16:20:52 -2426.589402 3.023547 BFGS: 1259 16:20:53 -2426.886486 2.687014 BFGS: 1260 16:20:54 -2427.170776 2.346869 BFGS: 1261 16:20:54 -2427.442638 2.012636 BFGS: 1262 16:20:55 -2427.701869 1.946364 BFGS: 1263 16:20:56 -2427.948835 1.968154 BFGS: 1264 16:20:56 -2428.183578 1.994013 BFGS: 1265 16:20:57 -2428.406219 2.006923 BFGS: 1266 16:20:57 -2428.617378 2.021101 BFGS: 1267 16:20:58 -2428.817087 2.023353 BFGS: 1268 16:20:59 -2429.005376 2.033540 BFGS: 1269 16:20:59 -2429.182239 2.027451 BFGS: 1270 16:21:00 -2429.348189 2.024106 BFGS: 1271 16:21:00 -2429.503293 2.006779 BFGS: 1272 16:21:01 -2429.648177 1.993356 BFGS: 1273 16:21:02 -2429.783644 1.959046 BFGS: 1274 16:21:03 -2429.909464 1.984582 BFGS: 1275 16:21:04 -2430.026778 2.227229 BFGS: 1276 16:21:05 -2430.136955 2.444821 BFGS: 1277 16:21:05 -2430.240588 2.640745 BFGS: 1278 16:21:06 -2430.334382 2.814573 BFGS: 1279 16:21:07 -2430.419235 2.909348 BFGS: 1280 16:21:08 -2430.497192 2.968472 BFGS: 1281 16:21:08 -2430.574068 2.922808 BFGS: 1282 16:21:09 -2430.649115 2.840720 BFGS: 1283 16:21:10 -2430.728321 2.617293 BFGS: 1284 16:21:11 -2430.807531 2.351821 BFGS: 1285 16:21:11 -2430.893477 1.856555 BFGS: 1286 16:21:13 -2430.974597 1.213133 BFGS: 1287 16:21:13 -2431.023231 0.484404 BFGS: 1288 16:21:14 -2431.047288 0.114845 BFGS: 1289 16:21:15 -2431.058460 0.126948 BFGS: 1290 16:21:16 -2431.060973 0.056898 BFGS: 1291 16:21:17 -2431.061516 0.046323 BFGS: 1292 16:21:18 -2431.061853 0.026471 BFGS: 1293 16:21:19 -2431.062111 0.022949 BFGS: 1294 16:21:20 -2431.062160 0.005317 BFGS: 1295 16:21:20 -2431.062164 0.001950 BFGS: 1296 16:21:21 -2431.062165 0.000672 BFGS: 1297 16:21:22 -2431.062165 0.000351 BFGS: 1298 16:21:22 -2431.062165 0.000033 BFGS: 1299 16:21:23 -2431.062165 0.000004 BFGS: 1300 16:21:24 -2431.062165 0.000000 BFGS: 1301 16:21:25 -2431.062165 0.000000 Minimization converged after 1301 steps. Maximum force component: 5.537599111042826e-09 eV/Angstrom Maximum stress component: 5.913700693247118e-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 2.00490551e-31 0.00000000e+00] [7.10872364e-15 5.00000000e-01 6.63283282e-31] [5.00000000e-01 5.00000000e-01 2.43203870e-30] [7.92622686e-15 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 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 0.00000000e+00 2.50000000e-01] [1.60657154e-14 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 1.23647991e-28 7.50000000e-01] [3.89202619e-15 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([[6.247101905238214, 6.584832669545154e-16, -5.167361806246495e-15], [-3.123550952619105, 5.410148949966381, -2.1654945095397922e-14], [-1.7887703282728465e-14, -1.0078704584342884e-13, 14.271927426885233]]) forces = [[ 1.08821986e-43 -3.03491911e-28 -1.60121822e-28] [ 2.80353818e-28 -5.35831798e-43 8.00609109e-29] [-6.13273978e-29 -1.36571360e-28 -3.20243643e-28] [-1.75221136e-28 6.06983822e-29 -2.40182733e-28] [-1.35796381e-28 1.82095147e-28 -2.00152277e-28] [ 2.19026421e-29 -1.13809467e-28 -3.60274099e-28] [-1.92743250e-28 -3.03491911e-29 4.00304554e-29] [-6.13273978e-29 -6.06983822e-29 -3.60274099e-28] [-2.71592762e-28 1.06222169e-28 -2.30175119e-28] [ 4.13920021e-43 2.33220417e-42 -3.30251257e-28] [ 1.05132682e-28 -1.82095147e-28 3.00228416e-29] [-8.76105682e-30 -2.27618933e-29 7.00532970e-29] [-3.50442273e-29 -3.03491911e-28 -1.60121822e-28] [ 2.80353818e-28 -5.35831798e-43 8.00609109e-29] [-7.00884546e-29 -1.21396764e-28 -3.20243643e-28] [-1.75221136e-28 6.06983822e-29 -2.40182733e-28] [-1.40176909e-28 1.82095147e-28 -2.40182733e-28] [ 4.57971390e-43 -1.21396764e-28 -4.00304554e-28] [-2.68921339e-09 -2.83277667e-25 2.22435357e-24] [ 1.34460669e-09 -2.32892711e-09 9.32191546e-24] [ 1.34460669e-09 2.32892711e-09 -1.15464692e-23] [-2.68921339e-09 -2.83338365e-25 2.22438360e-24] [ 1.34460669e-09 -2.32892711e-09 9.32194549e-24] [ 1.34460669e-09 2.32892711e-09 -1.15463991e-23] [-2.68921339e-09 -2.83277667e-25 2.22431354e-24] [ 1.34460669e-09 -2.32892711e-09 9.32189295e-24] [ 1.34460669e-09 2.32892711e-09 -1.15463491e-23] [ 2.68921339e-09 2.83338365e-25 -2.22444614e-24] [-1.34460669e-09 2.32892711e-09 -9.32186543e-24] [-1.34460669e-09 -2.32892711e-09 1.15462590e-23] [ 2.68921339e-09 2.83338365e-25 -2.22443363e-24] [-1.34460669e-09 2.32892711e-09 -9.32189545e-24] [-1.34460669e-09 -2.32892711e-09 1.15462991e-23] [ 2.68921339e-09 2.83338365e-25 -2.22448367e-24] [-1.34460669e-09 2.32892711e-09 -9.32184541e-24] [-1.34460669e-09 -2.32892711e-09 1.15462991e-23] [ 1.27415274e-09 -1.96328236e-09 -5.53759911e-09] [ 1.06317603e-09 2.08508982e-09 -5.53759911e-09] [-2.33732877e-09 -1.21807462e-10 -5.53759911e-09] [-2.33732877e-09 1.21807462e-10 5.53759911e-09] [ 1.27415274e-09 1.96328236e-09 5.53759911e-09] [ 1.06317603e-09 -2.08508982e-09 5.53759911e-09] [ 1.27415274e-09 -1.96328236e-09 -5.53759911e-09] [ 1.06317603e-09 2.08508982e-09 -5.53759911e-09] [-2.33732877e-09 -1.21807462e-10 -5.53759911e-09] [-2.33732877e-09 1.21807462e-10 5.53759911e-09] [ 1.27415274e-09 1.96328236e-09 5.53759911e-09] [ 1.06317603e-09 -2.08508982e-09 5.53759911e-09] [ 1.27415274e-09 -1.96328236e-09 -5.53759911e-09] [ 1.06317603e-09 2.08508982e-09 -5.53759911e-09] [-2.33732877e-09 -1.21807462e-10 -5.53759911e-09] [-2.33732877e-09 1.21807462e-10 5.53759911e-09] [ 1.27415274e-09 1.96328236e-09 5.53759911e-09] [ 1.06317603e-09 -2.08508982e-09 5.53759911e-09] [-1.27415274e-09 1.96328236e-09 5.53759911e-09] [-1.06317603e-09 -2.08508982e-09 5.53759911e-09] [ 2.33732877e-09 1.21807462e-10 5.53759911e-09] [ 2.33732877e-09 -1.21807462e-10 -5.53759911e-09] [-1.27415274e-09 -1.96328236e-09 -5.53759911e-09] [-1.06317603e-09 2.08508982e-09 -5.53759911e-09] [-1.27415274e-09 1.96328236e-09 5.53759911e-09] [-1.06317603e-09 -2.08508982e-09 5.53759911e-09] [ 2.33732877e-09 1.21807462e-10 5.53759911e-09] [ 2.33732877e-09 -1.21807462e-10 -5.53759911e-09] [-1.27415274e-09 -1.96328236e-09 -5.53759911e-09] [-1.06317603e-09 2.08508982e-09 -5.53759911e-09] [-1.27415274e-09 1.96328236e-09 5.53759911e-09] [-1.06317603e-09 -2.08508982e-09 5.53759911e-09] [ 2.33732877e-09 1.21807462e-10 5.53759911e-09] [ 2.33732877e-09 -1.21807462e-10 -5.53759911e-09] [-1.27415274e-09 -1.96328236e-09 -5.53759911e-09] [-1.06317603e-09 2.08508982e-09 -5.53759911e-09] [-2.08775945e-10 -4.25937971e-09 -4.61865673e-10] [ 3.79311900e-09 1.94888458e-09 -4.61865673e-10] [-3.58434306e-09 2.31049513e-09 -4.61865673e-10] [-3.58434306e-09 -2.31049513e-09 4.61865673e-10] [-2.08775945e-10 4.25937971e-09 4.61865673e-10] [ 3.79311900e-09 -1.94888458e-09 4.61865673e-10] [-2.08775945e-10 -4.25937971e-09 -4.61865673e-10] [ 3.79311900e-09 1.94888458e-09 -4.61865673e-10] [-3.58434306e-09 2.31049513e-09 -4.61865673e-10] [-3.58434306e-09 -2.31049513e-09 4.61865673e-10] [-2.08775945e-10 4.25937971e-09 4.61865673e-10] [ 3.79311900e-09 -1.94888458e-09 4.61865673e-10] [-2.08775945e-10 -4.25937971e-09 -4.61865673e-10] [ 3.79311900e-09 1.94888458e-09 -4.61865673e-10] [-3.58434306e-09 2.31049513e-09 -4.61865673e-10] [-3.58434306e-09 -2.31049513e-09 4.61865673e-10] [-2.08775945e-10 4.25937971e-09 4.61865673e-10] [ 3.79311900e-09 -1.94888458e-09 4.61865673e-10] [ 2.08775945e-10 4.25937971e-09 4.61865673e-10] [-3.79311900e-09 -1.94888458e-09 4.61865673e-10] [ 3.58434306e-09 -2.31049513e-09 4.61865673e-10] [ 3.58434306e-09 2.31049513e-09 -4.61865673e-10] [ 2.08775945e-10 -4.25937971e-09 -4.61865673e-10] [-3.79311900e-09 1.94888458e-09 -4.61865673e-10] [ 2.08775945e-10 4.25937971e-09 4.61865673e-10] [-3.79311900e-09 -1.94888458e-09 4.61865673e-10] [ 3.58434306e-09 -2.31049513e-09 4.61865673e-10] [ 3.58434306e-09 2.31049513e-09 -4.61865673e-10] [ 2.08775945e-10 -4.25937971e-09 -4.61865673e-10] [-3.79311900e-09 1.94888458e-09 -4.61865673e-10] [ 2.08775945e-10 4.25937971e-09 4.61865673e-10] [-3.79311900e-09 -1.94888458e-09 4.61865673e-10] [ 3.58434306e-09 -2.31049513e-09 4.61865673e-10] [ 3.58434306e-09 2.31049513e-09 -4.61865673e-10] [ 2.08775945e-10 -4.25937971e-09 -4.61865673e-10] [-3.79311900e-09 1.94888458e-09 -4.61865673e-10]] stress = [ 1.36663302e-10 1.36663302e-10 -5.91370069e-10 -1.97268707e-23 -6.56798371e-24 -5.69954375e-26] energy per atom = -22.50983485907963 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0