element(s): ['Ge'] AFLOW prototype label: A_cF136_227_aeg Parameter names: ['a', 'x2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['15.6125', '0.76090371', '0.43391562', '0.12783839'] Parameter values for parameter set 1: ['15.4152', '0.21692638', '0.56748263', '0.37042266'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ge', 'Ge', 'Ge'] representative atom coordinates = [[0. 0. 0. ] [0.88590371 0.88590371 0.88590371] [0.55891562 0.55891562 0.25283839]] spacegroup = 227 cell = [[15.6125, 0, 0], [0, 15.6125, 0], [0, 0, 15.6125]] ========================================= Step Time Energy fmax BFGS: 0 18:25:46 -918.775782 6.9246 BFGS: 1 18:25:47 -924.624884 7.1452 BFGS: 2 18:25:47 -928.728982 7.2678 BFGS: 3 18:25:48 -932.127608 7.3503 BFGS: 4 18:25:48 -935.157818 7.4122 BFGS: 5 18:25:49 -937.967295 7.4620 BFGS: 6 18:25:49 -940.632804 7.5042 BFGS: 7 18:25:50 -943.198919 7.5412 BFGS: 8 18:25:50 -945.693553 7.5745 BFGS: 9 18:25:50 -948.135142 7.6050 BFGS: 10 18:25:51 -950.536323 7.6332 BFGS: 11 18:25:51 -952.905983 7.6595 BFGS: 12 18:25:52 -955.250452 7.6842 BFGS: 13 18:25:52 -957.574243 7.7073 BFGS: 14 18:25:53 -959.880514 7.7291 BFGS: 15 18:25:53 -962.171375 7.7494 BFGS: 16 18:25:53 -964.448078 7.7683 BFGS: 17 18:25:54 -966.711147 7.7858 BFGS: 18 18:25:55 -968.960461 7.8019 BFGS: 19 18:25:55 -971.195304 7.8165 BFGS: 20 18:25:56 -973.414410 7.8296 BFGS: 21 18:25:56 -975.615991 7.8410 BFGS: 22 18:25:57 -977.797777 7.8506 BFGS: 23 18:25:57 -979.957071 7.8584 BFGS: 24 18:25:58 -982.090811 7.8643 BFGS: 25 18:25:58 -984.195662 7.8682 BFGS: 26 18:25:59 -986.268758 7.8680 BFGS: 27 18:25:59 -988.310041 7.8677 BFGS: 28 18:26:00 -990.311552 7.8651 BFGS: 29 18:26:00 -992.270118 7.8602 BFGS: 30 18:26:01 -994.182986 7.8530 BFGS: 31 18:26:01 -996.047952 7.8436 BFGS: 32 18:26:02 -997.863460 7.8319 BFGS: 33 18:26:02 -999.628661 7.8182 BFGS: 34 18:26:03 -1001.343428 7.8025 BFGS: 35 18:26:03 -1003.008323 7.7850 BFGS: 36 18:26:04 -1004.624536 7.7658 BFGS: 37 18:26:04 -1006.193786 7.7450 BFGS: 38 18:26:05 -1007.718212 7.7228 BFGS: 39 18:26:05 -1009.200254 7.6994 BFGS: 40 18:26:06 -1010.642542 7.6749 BFGS: 41 18:26:07 -1012.047791 7.6494 BFGS: 42 18:26:07 -1013.418721 7.6232 BFGS: 43 18:26:08 -1014.757985 7.5962 BFGS: 44 18:26:09 -1016.068123 7.5686 BFGS: 45 18:26:09 -1017.351524 7.5405 BFGS: 46 18:26:10 -1018.610412 7.5120 BFGS: 47 18:26:10 -1019.846830 7.4831 BFGS: 48 18:26:11 -1021.062645 7.4539 BFGS: 49 18:26:11 -1022.259550 7.4245 BFGS: 50 18:26:12 -1023.439072 7.3949 BFGS: 51 18:26:13 -1024.602587 7.3651 BFGS: 52 18:26:13 -1025.751330 7.3352 BFGS: 53 18:26:13 -1026.886409 7.3052 BFGS: 54 18:26:14 -1028.008819 7.2751 BFGS: 55 18:26:14 -1029.119453 7.2449 BFGS: 56 18:26:15 -1030.219112 7.2148 BFGS: 57 18:26:15 -1031.308521 7.1846 BFGS: 58 18:26:15 -1032.388333 7.1544 BFGS: 59 18:26:16 -1033.459141 7.1243 BFGS: 60 18:26:16 -1034.521485 7.0941 BFGS: 61 18:26:17 -1035.575856 7.0641 BFGS: 62 18:26:17 -1036.622708 7.0340 BFGS: 63 18:26:18 -1037.662457 7.0040 BFGS: 64 18:26:19 -1038.695488 6.9741 BFGS: 65 18:26:19 -1039.722161 6.9443 BFGS: 66 18:26:20 -1040.742811 6.9145 BFGS: 67 18:26:20 -1041.758126 6.8887 BFGS: 68 18:26:21 -1042.768537 6.8591 BFGS: 69 18:26:21 -1043.773768 6.8297 BFGS: 70 18:26:22 -1044.774080 6.8003 BFGS: 71 18:26:22 -1045.770005 6.7787 BFGS: 72 18:26:23 -1046.762749 6.7493 BFGS: 73 18:26:23 -1047.751184 6.7204 BFGS: 74 18:26:23 -1048.735648 6.6915 BFGS: 75 18:26:24 -1049.716337 6.6628 BFGS: 76 18:26:25 -1050.693469 6.6343 BFGS: 77 18:26:25 -1051.667245 6.6058 BFGS: 78 18:26:26 -1052.637861 6.5775 BFGS: 79 18:26:26 -1053.605565 6.5513 BFGS: 80 18:26:27 -1054.570528 6.5235 BFGS: 81 18:26:27 -1055.532931 6.4956 BFGS: 82 18:26:28 -1056.492859 6.4679 BFGS: 83 18:26:28 -1057.450499 6.4403 BFGS: 84 18:26:29 -1058.405996 6.4129 BFGS: 85 18:26:29 -1059.359502 6.3857 BFGS: 86 18:26:30 -1060.311159 6.3586 BFGS: 87 18:26:30 -1061.261105 6.3317 BFGS: 88 18:26:31 -1062.209472 6.3050 BFGS: 89 18:26:31 -1063.156387 6.2784 BFGS: 90 18:26:31 -1064.101971 6.2520 BFGS: 91 18:26:32 -1065.046342 6.2257 BFGS: 92 18:26:33 -1065.989612 6.1996 BFGS: 93 18:26:33 -1066.931887 6.1736 BFGS: 94 18:26:33 -1067.873269 6.1478 BFGS: 95 18:26:34 -1068.813855 6.1222 BFGS: 96 18:26:34 -1069.753738 6.0967 BFGS: 97 18:26:35 -1070.693007 6.0713 BFGS: 98 18:26:35 -1071.631743 6.0461 BFGS: 99 18:26:36 -1072.570026 6.0211 BFGS: 100 18:26:37 -1073.507931 5.9962 BFGS: 101 18:26:37 -1074.445528 5.9714 BFGS: 102 18:26:38 -1075.382881 5.9468 BFGS: 103 18:26:39 -1076.320054 5.9223 BFGS: 104 18:26:39 -1077.257102 5.8979 BFGS: 105 18:26:40 -1078.194081 5.8736 BFGS: 106 18:26:40 -1079.131039 5.8495 BFGS: 107 18:26:41 -1080.068022 5.8255 BFGS: 108 18:26:41 -1081.005072 5.8016 BFGS: 109 18:26:42 -1081.942227 5.7778 BFGS: 110 18:26:42 -1082.879522 5.7541 BFGS: 111 18:26:43 -1083.817249 5.7325 BFGS: 112 18:26:43 -1084.755042 5.7090 BFGS: 113 18:26:44 -1085.693074 5.6857 BFGS: 114 18:26:45 -1086.631372 5.6624 BFGS: 115 18:26:46 -1087.569943 5.6392 BFGS: 116 18:26:46 -1088.508803 5.6161 BFGS: 117 18:26:47 -1089.447958 5.5930 BFGS: 118 18:26:48 -1090.387416 5.5700 BFGS: 119 18:26:48 -1091.327178 5.5471 BFGS: 120 18:26:49 -1092.267656 5.5282 BFGS: 121 18:26:50 -1093.208502 5.5056 BFGS: 122 18:26:50 -1094.149753 5.4826 BFGS: 123 18:26:50 -1095.091154 5.4601 BFGS: 124 18:26:51 -1096.032878 5.4373 BFGS: 125 18:26:52 -1096.974796 5.4147 BFGS: 126 18:26:52 -1097.916983 5.3920 BFGS: 127 18:26:53 -1098.859365 5.3695 BFGS: 128 18:26:54 -1099.801968 5.3469 BFGS: 129 18:26:54 -1100.744742 5.3244 BFGS: 130 18:26:55 -1101.687686 5.3018 BFGS: 131 18:26:55 -1102.630832 5.2872 BFGS: 132 18:26:56 -1103.574286 5.2646 BFGS: 133 18:26:56 -1104.517822 5.2421 BFGS: 134 18:26:57 -1105.461425 5.2195 BFGS: 135 18:26:58 -1106.405040 5.1969 BFGS: 136 18:26:58 -1107.348638 5.1743 BFGS: 137 18:26:59 -1108.292166 5.1517 BFGS: 138 18:26:59 -1109.235587 5.1291 BFGS: 139 18:27:00 -1110.178846 5.1064 BFGS: 140 18:27:00 -1111.121899 5.0837 BFGS: 141 18:27:01 -1112.064689 5.0610 BFGS: 142 18:27:01 -1113.007163 5.0382 BFGS: 143 18:27:02 -1113.949356 5.0232 BFGS: 144 18:27:02 -1114.892231 5.0007 BFGS: 145 18:27:03 -1115.834817 4.9774 BFGS: 146 18:27:03 -1116.776638 4.9546 BFGS: 147 18:27:04 -1117.717945 4.9313 BFGS: 148 18:27:04 -1118.658767 4.9161 BFGS: 149 18:27:05 -1119.600023 4.8933 BFGS: 150 18:27:05 -1120.540635 4.8696 BFGS: 151 18:27:05 -1121.480093 4.8464 BFGS: 152 18:27:06 -1122.418639 4.8227 BFGS: 153 18:27:06 -1123.355955 4.7991 BFGS: 154 18:27:07 -1124.292126 4.7752 BFGS: 155 18:27:07 -1125.226937 4.7513 BFGS: 156 18:27:08 -1126.160386 4.7272 BFGS: 157 18:27:08 -1127.093284 4.7110 BFGS: 158 18:27:09 -1128.024586 4.6865 BFGS: 159 18:27:10 -1128.954127 4.6621 BFGS: 160 18:27:10 -1129.881914 4.6374 BFGS: 161 18:27:10 -1130.807975 4.6166 BFGS: 162 18:27:10 -1131.732144 4.5916 BFGS: 163 18:27:11 -1132.654178 4.5664 BFGS: 164 18:27:11 -1133.574002 4.5410 BFGS: 165 18:27:11 -1134.491453 4.5155 BFGS: 166 18:27:12 -1135.406431 4.4897 BFGS: 167 18:27:12 -1136.318783 4.4637 BFGS: 168 18:27:13 -1137.228394 4.4375 BFGS: 169 18:27:13 -1138.135114 4.4111 BFGS: 170 18:27:14 -1139.038815 4.3845 BFGS: 171 18:27:14 -1139.939348 4.3576 BFGS: 172 18:27:15 -1140.836576 4.3305 BFGS: 173 18:27:15 -1141.730348 4.3031 BFGS: 174 18:27:15 -1142.620519 4.2754 BFGS: 175 18:27:16 -1143.506936 4.2475 BFGS: 176 18:27:16 -1144.389447 4.2192 BFGS: 177 18:27:17 -1145.267894 4.1907 BFGS: 178 18:27:17 -1146.142120 4.1619 BFGS: 179 18:27:18 -1147.011964 4.1328 BFGS: 180 18:27:18 -1147.877263 4.1034 BFGS: 181 18:27:19 -1148.737851 4.0736 BFGS: 182 18:27:19 -1149.593562 4.0435 BFGS: 183 18:27:20 -1150.444227 4.0131 BFGS: 184 18:27:21 -1151.289674 3.9823 BFGS: 185 18:27:21 -1152.129729 3.9511 BFGS: 186 18:27:22 -1152.964219 3.9196 BFGS: 187 18:27:22 -1153.792966 3.8877 BFGS: 188 18:27:23 -1154.615793 3.8554 BFGS: 189 18:27:24 -1155.432519 3.8227 BFGS: 190 18:27:24 -1156.242965 3.7896 BFGS: 191 18:27:25 -1157.046947 3.7561 BFGS: 192 18:27:25 -1157.844282 3.7222 BFGS: 193 18:27:26 -1158.634785 3.6878 BFGS: 194 18:27:26 -1159.418272 3.6530 BFGS: 195 18:27:27 -1160.194555 3.6177 BFGS: 196 18:27:27 -1160.963448 3.5819 BFGS: 197 18:27:27 -1161.724763 3.5457 BFGS: 198 18:27:28 -1162.478311 3.5090 BFGS: 199 18:27:28 -1163.223904 3.4718 BFGS: 200 18:27:29 -1163.961353 3.4341 BFGS: 201 18:27:29 -1164.690469 3.3959 BFGS: 202 18:27:29 -1165.411062 3.3572 BFGS: 203 18:27:30 -1166.122944 3.3179 BFGS: 204 18:27:30 -1166.825925 3.2781 BFGS: 205 18:27:30 -1167.519816 3.2378 BFGS: 206 18:27:31 -1168.204430 3.1969 BFGS: 207 18:27:31 -1168.879577 3.1554 BFGS: 208 18:27:31 -1169.545071 3.1133 BFGS: 209 18:27:32 -1170.200726 3.0707 BFGS: 210 18:27:32 -1170.846354 3.0274 BFGS: 211 18:27:33 -1171.481772 2.9836 BFGS: 212 18:27:34 -1172.106794 2.9391 BFGS: 213 18:27:34 -1172.721240 2.8940 BFGS: 214 18:27:35 -1173.324926 2.8483 BFGS: 215 18:27:35 -1173.919026 2.8100 BFGS: 216 18:27:36 -1174.501863 2.7636 BFGS: 217 18:27:36 -1175.073603 2.7154 BFGS: 218 18:27:36 -1175.633722 2.6675 BFGS: 219 18:27:37 -1176.182346 2.6181 BFGS: 220 18:27:37 -1176.719229 2.5701 BFGS: 221 18:27:37 -1177.244283 2.5194 BFGS: 222 18:27:38 -1177.757101 2.4685 BFGS: 223 18:27:38 -1178.257674 2.4165 BFGS: 224 18:27:39 -1178.745709 2.3641 BFGS: 225 18:27:39 -1179.221160 2.3107 BFGS: 226 18:27:40 -1179.683773 2.2568 BFGS: 227 18:27:40 -1180.133476 2.2019 BFGS: 228 18:27:41 -1180.570044 2.1465 BFGS: 229 18:27:41 -1180.993390 2.0901 BFGS: 230 18:27:42 -1181.403313 2.0331 BFGS: 231 18:27:42 -1181.799716 1.9752 BFGS: 232 18:27:43 -1182.182417 1.9166 BFGS: 233 18:27:43 -1182.551315 1.8571 BFGS: 234 18:27:44 -1182.906244 1.7969 BFGS: 235 18:27:44 -1183.247102 1.7357 BFGS: 236 18:27:44 -1183.573739 1.6739 BFGS: 237 18:27:45 -1183.886054 1.6111 BFGS: 238 18:27:45 -1184.183912 1.5475 BFGS: 239 18:27:46 -1184.467217 1.4830 BFGS: 240 18:27:46 -1184.735848 1.4177 BFGS: 241 18:27:47 -1184.989717 1.3515 BFGS: 242 18:27:47 -1185.228718 1.2845 BFGS: 243 18:27:48 -1185.452775 1.2164 BFGS: 244 18:27:48 -1185.661798 1.1476 BFGS: 245 18:27:49 -1185.855726 1.0777 BFGS: 246 18:27:49 -1186.034488 1.0070 BFGS: 247 18:27:50 -1186.198944 0.9435 BFGS: 248 18:27:51 -1186.348148 0.8708 BFGS: 249 18:27:51 -1186.482145 0.7971 BFGS: 250 18:27:52 -1186.600929 0.7225 BFGS: 251 18:27:52 -1186.704520 0.6468 BFGS: 252 18:27:53 -1186.792973 0.5700 BFGS: 253 18:27:53 -1186.866391 0.4922 BFGS: 254 18:27:54 -1186.924943 0.4132 BFGS: 255 18:27:55 -1186.968913 0.3329 BFGS: 256 18:27:55 -1186.998790 0.2513 BFGS: 257 18:27:56 -1187.015576 0.1954 BFGS: 258 18:27:56 -1187.021738 0.2045 BFGS: 259 18:27:57 -1187.026558 0.1984 BFGS: 260 18:27:57 -1187.042994 0.1526 BFGS: 261 18:27:58 -1187.057503 0.0780 BFGS: 262 18:27:59 -1187.065480 0.0368 BFGS: 263 18:27:59 -1187.067068 0.0092 BFGS: 264 18:28:00 -1187.067134 0.0082 BFGS: 265 18:28:00 -1187.067151 0.0021 BFGS: 266 18:28:01 -1187.067154 0.0020 BFGS: 267 18:28:01 -1187.067155 0.0011 BFGS: 268 18:28:02 -1187.067155 0.0001 BFGS: 269 18:28:02 -1187.067155 0.0000 BFGS: 270 18:28:02 -1187.067155 0.0000 BFGS: 271 18:28:03 -1187.067155 0.0000 BFGS: 272 18:28:03 -1187.067155 0.0000 Minimization converged after 272 steps. Maximum force component: 6.903327511673754e-10 eV/Angstrom Maximum stress component: 1.204228522671525e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge'] basis = [[1.06211339e-32 1.79538678e-32 3.34119858e-33] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 1.63571435e-32 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [9.06295109e-01 9.06295109e-01 9.06295109e-01] [9.37048906e-02 5.93704891e-01 4.06295109e-01] [5.93704891e-01 4.06295109e-01 9.37048906e-02] [4.06295109e-01 9.37048906e-02 5.93704891e-01] [6.56295109e-01 1.56295109e-01 8.43704891e-01] [3.43704891e-01 3.43704891e-01 3.43704891e-01] [1.56295109e-01 8.43704891e-01 6.56295109e-01] [8.43704891e-01 6.56295109e-01 1.56295109e-01] [1.56295109e-01 6.56295109e-01 8.43704891e-01] [6.56295109e-01 8.43704891e-01 1.56295109e-01] [8.43704891e-01 1.56295109e-01 6.56295109e-01] [5.93704891e-01 9.37048906e-02 4.06295109e-01] [9.37048906e-02 4.06295109e-01 5.93704891e-01] [4.06295109e-01 5.93704891e-01 9.37048906e-02] [9.06295109e-01 4.06295109e-01 4.06295109e-01] [9.37048906e-02 9.37048906e-02 9.06295109e-01] [5.93704891e-01 9.06295109e-01 5.93704891e-01] [6.56295109e-01 6.56295109e-01 3.43704891e-01] [3.43704891e-01 8.43704891e-01 8.43704891e-01] [1.56295109e-01 3.43704891e-01 1.56295109e-01] [1.56295109e-01 1.56295109e-01 3.43704891e-01] [6.56295109e-01 3.43704891e-01 6.56295109e-01] [5.93704891e-01 5.93704891e-01 9.06295109e-01] [9.37048906e-02 9.06295109e-01 9.37048906e-02] [4.06295109e-01 9.06295109e-01 4.06295109e-01] [9.06295109e-01 9.37048906e-02 9.37048906e-02] [8.43704891e-01 3.43704891e-01 8.43704891e-01] [3.43704891e-01 6.56295109e-01 6.56295109e-01] [3.43704891e-01 1.56295109e-01 1.56295109e-01] [9.06295109e-01 5.93704891e-01 5.93704891e-01] [4.06295109e-01 4.06295109e-01 9.06295109e-01] [8.43704891e-01 8.43704891e-01 3.43704891e-01] [5.57277112e-01 5.57277112e-01 2.56367259e-01] [4.42722888e-01 9.42722888e-01 7.56367259e-01] [9.42722888e-01 5.72771122e-02 7.43632741e-01] [5.72771122e-02 4.42722888e-01 2.43632741e-01] [2.56367259e-01 5.57277112e-01 5.57277112e-01] [7.56367259e-01 4.42722888e-01 9.42722888e-01] [7.43632741e-01 9.42722888e-01 5.72771122e-02] [2.43632741e-01 5.72771122e-02 4.42722888e-01] [5.57277112e-01 2.56367259e-01 5.57277112e-01] [9.42722888e-01 7.56367259e-01 4.42722888e-01] [5.72771122e-02 7.43632741e-01 9.42722888e-01] [4.42722888e-01 2.43632741e-01 5.72771122e-02] [3.07277112e-01 8.07277112e-01 4.93632741e-01] [6.92722888e-01 6.92722888e-01 9.93632741e-01] [8.07277112e-01 1.92722888e-01 6.36725942e-03] [1.92722888e-01 3.07277112e-01 5.06367259e-01] [3.07277112e-01 5.06367259e-01 1.92722888e-01] [1.92722888e-01 6.36725942e-03 8.07277112e-01] [6.92722888e-01 9.93632741e-01 6.92722888e-01] [8.07277112e-01 4.93632741e-01 3.07277112e-01] [6.36725942e-03 8.07277112e-01 1.92722888e-01] [5.06367259e-01 1.92722888e-01 3.07277112e-01] [4.93632741e-01 3.07277112e-01 8.07277112e-01] [9.93632741e-01 6.92722888e-01 6.92722888e-01] [8.07277112e-01 3.07277112e-01 4.93632741e-01] [3.07277112e-01 1.92722888e-01 5.06367259e-01] [1.92722888e-01 8.07277112e-01 6.36725942e-03] [4.93632741e-01 8.07277112e-01 3.07277112e-01] [5.06367259e-01 3.07277112e-01 1.92722888e-01] [6.36725942e-03 1.92722888e-01 8.07277112e-01] [3.07277112e-01 4.93632741e-01 8.07277112e-01] [1.92722888e-01 5.06367259e-01 3.07277112e-01] [8.07277112e-01 6.36725942e-03 1.92722888e-01] [9.42722888e-01 4.42722888e-01 7.56367259e-01] [4.42722888e-01 5.72771122e-02 2.43632741e-01] [5.72771122e-02 9.42722888e-01 7.43632741e-01] [9.42722888e-01 7.43632741e-01 5.72771122e-02] [5.72771122e-02 2.43632741e-01 4.42722888e-01] [4.42722888e-01 7.56367259e-01 9.42722888e-01] [2.43632741e-01 4.42722888e-01 5.72771122e-02] [7.43632741e-01 5.72771122e-02 9.42722888e-01] [7.56367259e-01 9.42722888e-01 4.42722888e-01] [5.57277112e-01 5.72771122e-02 7.56367259e-01] [4.42722888e-01 4.42722888e-01 2.56367259e-01] [9.42722888e-01 5.57277112e-01 2.43632741e-01] [2.56367259e-01 5.72771122e-02 5.72771122e-02] [7.43632741e-01 4.42722888e-01 5.57277112e-01] [2.43632741e-01 5.57277112e-01 9.42722888e-01] [5.57277112e-01 7.56367259e-01 5.72771122e-02] [9.42722888e-01 2.56367259e-01 9.42722888e-01] [4.42722888e-01 7.43632741e-01 5.57277112e-01] [3.07277112e-01 3.07277112e-01 9.93632741e-01] [6.92722888e-01 1.92722888e-01 4.93632741e-01] [8.07277112e-01 6.92722888e-01 5.06367259e-01] [3.07277112e-01 6.36725942e-03 6.92722888e-01] [6.92722888e-01 4.93632741e-01 1.92722888e-01] [8.07277112e-01 9.93632741e-01 8.07277112e-01] [6.36725942e-03 3.07277112e-01 6.92722888e-01] [5.06367259e-01 6.92722888e-01 8.07277112e-01] [9.93632741e-01 1.92722888e-01 1.92722888e-01] [8.07277112e-01 8.07277112e-01 9.93632741e-01] [3.07277112e-01 6.92722888e-01 6.36725942e-03] [5.06367259e-01 8.07277112e-01 6.92722888e-01] [6.36725942e-03 6.92722888e-01 3.07277112e-01] [3.07277112e-01 9.93632741e-01 3.07277112e-01] [8.07277112e-01 5.06367259e-01 6.92722888e-01] [9.42722888e-01 9.42722888e-01 2.56367259e-01] [4.42722888e-01 5.57277112e-01 7.43632741e-01] [9.42722888e-01 2.43632741e-01 5.57277112e-01] [4.42722888e-01 2.56367259e-01 4.42722888e-01] [2.43632741e-01 9.42722888e-01 5.57277112e-01] [7.43632741e-01 5.57277112e-01 4.42722888e-01] [5.72771122e-02 5.57277112e-01 7.56367259e-01] [5.57277112e-01 4.42722888e-01 7.43632741e-01] [7.56367259e-01 5.57277112e-01 5.72771122e-02] [2.56367259e-01 4.42722888e-01 4.42722888e-01] [5.72771122e-02 2.56367259e-01 5.72771122e-02] [5.57277112e-01 7.43632741e-01 4.42722888e-01] [1.92722888e-01 6.92722888e-01 4.93632741e-01] [6.92722888e-01 3.07277112e-01 6.36725942e-03] [6.92722888e-01 6.36725942e-03 3.07277112e-01] [1.92722888e-01 9.93632741e-01 1.92722888e-01] [9.93632741e-01 3.07277112e-01 3.07277112e-01] [4.93632741e-01 6.92722888e-01 1.92722888e-01] [6.92722888e-01 8.07277112e-01 5.06367259e-01] [9.93632741e-01 8.07277112e-01 8.07277112e-01] [6.92722888e-01 5.06367259e-01 8.07277112e-01] [5.57277112e-01 9.42722888e-01 2.43632741e-01] [5.57277112e-01 2.43632741e-01 9.42722888e-01] [2.56367259e-01 9.42722888e-01 9.42722888e-01] [5.72771122e-02 5.72771122e-02 2.56367259e-01] [7.56367259e-01 5.72771122e-02 5.57277112e-01] [5.72771122e-02 7.56367259e-01 5.57277112e-01] [1.92722888e-01 1.92722888e-01 9.93632741e-01] [1.92722888e-01 4.93632741e-01 6.92722888e-01] [4.93632741e-01 1.92722888e-01 6.92722888e-01]] cellpar = Cell([[14.12909251622296, 1.0401185827560522e-31, 2.3636010865389822e-32], [-1.2108057523840934e-33, 14.12909251622296, -6.044840902496947e-18], [-2.2427289847136742e-32, -6.044840902496827e-18, 14.12909251622296]]) forces = [[ 4.17970827e-30 2.78647218e-30 3.71529624e-30] [ 4.64412030e-31 2.78647218e-30 3.71529624e-30] [ 1.23554502e-63 2.78647218e-30 -9.28824059e-31] [ 6.50176842e-30 -7.43059247e-30 4.64412030e-30] [ 2.55426616e-30 -1.62544210e-30 -4.87632631e-30] [ 1.04492707e-30 -4.99242932e-30 -9.52044661e-30] [-1.12619917e-29 -3.71529624e-30 4.06360526e-30] [-2.08985413e-30 -1.39323609e-30 -7.31448947e-30] [ 6.90332751e-10 6.90332751e-10 6.90332751e-10] [-6.90332751e-10 -6.90332751e-10 6.90332751e-10] [-6.90332751e-10 6.90332751e-10 -6.90332751e-10] [ 6.90332751e-10 -6.90332751e-10 -6.90332751e-10] [ 6.90332751e-10 6.90332751e-10 -6.90332751e-10] [-6.90332751e-10 -6.90332751e-10 -6.90332751e-10] [ 6.90332751e-10 -6.90332751e-10 6.90332751e-10] [-6.90332751e-10 6.90332751e-10 6.90332751e-10] [ 6.90332751e-10 6.90332751e-10 -6.90332751e-10] [ 6.90332751e-10 -6.90332751e-10 6.90332751e-10] [-6.90332751e-10 6.90332751e-10 6.90332751e-10] [-6.90332751e-10 -6.90332751e-10 6.90332751e-10] [-6.90332751e-10 6.90332751e-10 -6.90332751e-10] [ 6.90332751e-10 -6.90332751e-10 -6.90332751e-10] [ 6.90332751e-10 6.90332751e-10 6.90332751e-10] [-6.90332751e-10 -6.90332751e-10 6.90332751e-10] [-6.90332751e-10 6.90332751e-10 -6.90332751e-10] [ 6.90332751e-10 6.90332751e-10 -6.90332751e-10] [-6.90332751e-10 -6.90332751e-10 -6.90332751e-10] [ 6.90332751e-10 -6.90332751e-10 6.90332751e-10] [ 6.90332751e-10 6.90332751e-10 -6.90332751e-10] [ 6.90332751e-10 -6.90332751e-10 6.90332751e-10] [-6.90332751e-10 -6.90332751e-10 6.90332751e-10] [-6.90332751e-10 6.90332751e-10 -6.90332751e-10] [ 6.90332751e-10 6.90332751e-10 6.90332751e-10] [ 6.90332751e-10 -6.90332751e-10 -6.90332751e-10] [-6.90332751e-10 -6.90332751e-10 -6.90332751e-10] [-6.90332751e-10 6.90332751e-10 6.90332751e-10] [-6.90332751e-10 6.90332751e-10 6.90332751e-10] [ 6.90332751e-10 -6.90332751e-10 -6.90332751e-10] [ 6.90332751e-10 6.90332751e-10 6.90332751e-10] [-6.90332751e-10 -6.90332751e-10 -6.90332751e-10] [-8.32398403e-11 -8.32398403e-11 -1.35635370e-10] [ 8.32398403e-11 8.32398403e-11 -1.35635370e-10] [ 8.32398403e-11 -8.32398403e-11 1.35635370e-10] [-8.32398403e-11 8.32398403e-11 1.35635370e-10] [-1.35635370e-10 -8.32398403e-11 -8.32398403e-11] [-1.35635370e-10 8.32398403e-11 8.32398403e-11] [ 1.35635370e-10 8.32398403e-11 -8.32398403e-11] [ 1.35635370e-10 -8.32398403e-11 8.32398403e-11] [-8.32398403e-11 -1.35635370e-10 -8.32398403e-11] [ 8.32398403e-11 -1.35635370e-10 8.32398403e-11] [-8.32398403e-11 1.35635370e-10 8.32398403e-11] [ 8.32398403e-11 1.35635370e-10 -8.32398403e-11] [-8.32398403e-11 -8.32398403e-11 1.35635370e-10] [ 8.32398403e-11 8.32398403e-11 1.35635370e-10] [-8.32398403e-11 8.32398403e-11 -1.35635370e-10] [ 8.32398403e-11 -8.32398403e-11 -1.35635370e-10] [-8.32398403e-11 -1.35635370e-10 8.32398403e-11] [ 8.32398403e-11 -1.35635370e-10 -8.32398403e-11] [ 8.32398403e-11 1.35635370e-10 8.32398403e-11] [-8.32398403e-11 1.35635370e-10 -8.32398403e-11] [-1.35635370e-10 -8.32398403e-11 8.32398403e-11] [-1.35635370e-10 8.32398403e-11 -8.32398403e-11] [ 1.35635370e-10 -8.32398403e-11 -8.32398403e-11] [ 1.35635370e-10 8.32398403e-11 8.32398403e-11] [-8.32398403e-11 -8.32398403e-11 1.35635370e-10] [-8.32398403e-11 8.32398403e-11 -1.35635370e-10] [ 8.32398403e-11 -8.32398403e-11 -1.35635370e-10] [ 1.35635370e-10 -8.32398403e-11 -8.32398403e-11] [-1.35635370e-10 -8.32398403e-11 8.32398403e-11] [-1.35635370e-10 8.32398403e-11 -8.32398403e-11] [-8.32398403e-11 1.35635370e-10 -8.32398403e-11] [ 8.32398403e-11 -1.35635370e-10 -8.32398403e-11] [-8.32398403e-11 -1.35635370e-10 8.32398403e-11] [ 8.32398403e-11 8.32398403e-11 -1.35635370e-10] [ 8.32398403e-11 -8.32398403e-11 1.35635370e-10] [-8.32398403e-11 8.32398403e-11 1.35635370e-10] [ 8.32398403e-11 1.35635370e-10 -8.32398403e-11] [-8.32398403e-11 1.35635370e-10 8.32398403e-11] [ 8.32398403e-11 -1.35635370e-10 8.32398403e-11] [ 1.35635370e-10 8.32398403e-11 -8.32398403e-11] [ 1.35635370e-10 -8.32398403e-11 8.32398403e-11] [-1.35635370e-10 8.32398403e-11 8.32398403e-11] [-8.32398403e-11 -8.32398403e-11 -1.35635370e-10] [ 8.32398403e-11 8.32398403e-11 -1.35635370e-10] [ 8.32398403e-11 -8.32398403e-11 1.35635370e-10] [-1.35635370e-10 -8.32398403e-11 -8.32398403e-11] [ 1.35635370e-10 8.32398403e-11 -8.32398403e-11] [ 1.35635370e-10 -8.32398403e-11 8.32398403e-11] [-8.32398403e-11 -1.35635370e-10 -8.32398403e-11] [ 8.32398403e-11 -1.35635370e-10 8.32398403e-11] [ 8.32398403e-11 1.35635370e-10 -8.32398403e-11] [-8.32398403e-11 -8.32398403e-11 1.35635370e-10] [ 8.32398403e-11 8.32398403e-11 1.35635370e-10] [-8.32398403e-11 8.32398403e-11 -1.35635370e-10] [-8.32398403e-11 -1.35635370e-10 8.32398403e-11] [ 8.32398403e-11 1.35635370e-10 8.32398403e-11] [-8.32398403e-11 1.35635370e-10 -8.32398403e-11] [-1.35635370e-10 -8.32398403e-11 8.32398403e-11] [-1.35635370e-10 8.32398403e-11 -8.32398403e-11] [ 1.35635370e-10 8.32398403e-11 8.32398403e-11] [-8.32398403e-11 -8.32398403e-11 1.35635370e-10] [-8.32398403e-11 8.32398403e-11 -1.35635370e-10] [-1.35635370e-10 -8.32398403e-11 8.32398403e-11] [-1.35635370e-10 8.32398403e-11 -8.32398403e-11] [-8.32398403e-11 1.35635370e-10 -8.32398403e-11] [-8.32398403e-11 -1.35635370e-10 8.32398403e-11] [ 8.32398403e-11 8.32398403e-11 -1.35635370e-10] [ 8.32398403e-11 -8.32398403e-11 1.35635370e-10] [ 8.32398403e-11 1.35635370e-10 -8.32398403e-11] [ 8.32398403e-11 -1.35635370e-10 8.32398403e-11] [ 1.35635370e-10 8.32398403e-11 -8.32398403e-11] [ 1.35635370e-10 -8.32398403e-11 8.32398403e-11] [-8.32398403e-11 -8.32398403e-11 -1.35635370e-10] [-8.32398403e-11 8.32398403e-11 1.35635370e-10] [-1.35635370e-10 -8.32398403e-11 -8.32398403e-11] [-1.35635370e-10 8.32398403e-11 8.32398403e-11] [-8.32398403e-11 -1.35635370e-10 -8.32398403e-11] [-8.32398403e-11 1.35635370e-10 8.32398403e-11] [ 8.32398403e-11 8.32398403e-11 1.35635370e-10] [ 8.32398403e-11 -8.32398403e-11 -1.35635370e-10] [ 8.32398403e-11 -1.35635370e-10 -8.32398403e-11] [ 8.32398403e-11 1.35635370e-10 8.32398403e-11] [ 1.35635370e-10 -8.32398403e-11 -8.32398403e-11] [ 1.35635370e-10 8.32398403e-11 8.32398403e-11] [ 8.32398403e-11 -8.32398403e-11 -1.35635370e-10] [ 1.35635370e-10 -8.32398403e-11 -8.32398403e-11] [ 8.32398403e-11 -1.35635370e-10 -8.32398403e-11] [-8.32398403e-11 8.32398403e-11 1.35635370e-10] [-8.32398403e-11 1.35635370e-10 8.32398403e-11] [-1.35635370e-10 8.32398403e-11 8.32398403e-11] [-8.32398403e-11 -8.32398403e-11 -1.35635370e-10] [-1.35635370e-10 -8.32398403e-11 -8.32398403e-11] [-8.32398403e-11 -1.35635370e-10 -8.32398403e-11] [ 8.32398403e-11 8.32398403e-11 1.35635370e-10] [ 8.32398403e-11 1.35635370e-10 8.32398403e-11] [ 1.35635370e-10 8.32398403e-11 8.32398403e-11]] stress = [-1.20422852e-12 -1.20422852e-12 -1.20422852e-12 4.52386769e-30 1.40203033e-61 -3.36168358e-62] energy per atom = -8.728434961894422 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Ge', 'Ge', 'Ge'] representative atom coordinates = [[0. 0. 0. ] [0.34192638 0.34192638 0.34192638] [0.69248263 0.69248263 0.49542266]] spacegroup = 227 cell = [[15.4152, 0, 0], [0, 15.4152, 0], [0, 0, 15.4152]] ========================================= Step Time Energy fmax BFGS: 0 18:29:56 -953.898715 7.0164 BFGS: 1 18:29:56 -955.634346 7.0028 BFGS: 2 18:29:57 -957.053218 6.9817 BFGS: 3 18:29:57 -958.326741 6.9581 BFGS: 4 18:29:58 -959.520004 6.9337 BFGS: 5 18:29:58 -960.663154 6.9091 BFGS: 6 18:29:59 -961.772226 6.8847 BFGS: 7 18:29:59 -962.856661 6.8606 BFGS: 8 18:29:59 -963.922456 6.8368 BFGS: 9 18:30:00 -964.973649 6.8133 BFGS: 10 18:30:00 -966.013084 6.7902 BFGS: 11 18:30:01 -967.042833 6.7674 BFGS: 12 18:30:02 -968.064449 6.7450 BFGS: 13 18:30:02 -969.079122 6.7228 BFGS: 14 18:30:03 -970.087781 6.7008 BFGS: 15 18:30:03 -971.091158 6.6791 BFGS: 16 18:30:04 -972.089838 6.6577 BFGS: 17 18:30:04 -973.084292 6.6364 BFGS: 18 18:30:04 -974.074905 6.6153 BFGS: 19 18:30:05 -975.061985 6.5943 BFGS: 20 18:30:05 -976.045787 6.5734 BFGS: 21 18:30:06 -977.026517 6.5527 BFGS: 22 18:30:06 -978.004343 6.5321 BFGS: 23 18:30:07 -978.979514 6.5153 BFGS: 24 18:30:07 -979.952594 6.4947 BFGS: 25 18:30:07 -980.923053 6.4742 BFGS: 26 18:30:08 -981.890954 6.4537 BFGS: 27 18:30:09 -982.856354 6.4333 BFGS: 28 18:30:09 -983.819296 6.4128 BFGS: 29 18:30:09 -984.779810 6.3924 BFGS: 30 18:30:10 -985.737909 6.3719 BFGS: 31 18:30:10 -986.693600 6.3514 BFGS: 32 18:30:11 -987.646876 6.3308 BFGS: 33 18:30:11 -988.597724 6.3102 BFGS: 34 18:30:12 -989.546122 6.2895 BFGS: 35 18:30:12 -990.492044 6.2688 BFGS: 36 18:30:13 -991.435455 6.2479 BFGS: 37 18:30:13 -992.376320 6.2269 BFGS: 38 18:30:14 -993.314596 6.2058 BFGS: 39 18:30:14 -994.250238 6.1846 BFGS: 40 18:30:15 -995.183198 6.1633 BFGS: 41 18:30:15 -996.113424 6.1418 BFGS: 42 18:30:15 -997.040863 6.1201 BFGS: 43 18:30:16 -997.965460 6.0983 BFGS: 44 18:30:16 -998.887158 6.0763 BFGS: 45 18:30:17 -999.805899 6.0541 BFGS: 46 18:30:17 -1000.721623 6.0318 BFGS: 47 18:30:18 -1001.634271 6.0092 BFGS: 48 18:30:18 -1002.544294 5.9902 BFGS: 49 18:30:19 -1003.451151 5.9672 BFGS: 50 18:30:19 -1004.354687 5.9440 BFGS: 51 18:30:19 -1005.254884 5.9205 BFGS: 52 18:30:20 -1006.151691 5.8968 BFGS: 53 18:30:20 -1007.045053 5.8729 BFGS: 54 18:30:20 -1007.934909 5.8487 BFGS: 55 18:30:21 -1008.821201 5.8243 BFGS: 56 18:30:21 -1009.703868 5.7996 BFGS: 57 18:30:22 -1010.582850 5.7747 BFGS: 58 18:30:22 -1011.458088 5.7494 BFGS: 59 18:30:23 -1012.329520 5.7240 BFGS: 60 18:30:23 -1013.197088 5.6982 BFGS: 61 18:30:24 -1014.060734 5.6721 BFGS: 62 18:30:25 -1014.920397 5.6458 BFGS: 63 18:30:25 -1015.776020 5.6191 BFGS: 64 18:30:26 -1016.627545 5.5922 BFGS: 65 18:30:26 -1017.474914 5.5649 BFGS: 66 18:30:27 -1018.318070 5.5374 BFGS: 67 18:30:27 -1019.156958 5.5095 BFGS: 68 18:30:28 -1019.991519 5.4813 BFGS: 69 18:30:29 -1020.821698 5.4528 BFGS: 70 18:30:29 -1021.647441 5.4239 BFGS: 71 18:30:29 -1022.468690 5.3948 BFGS: 72 18:30:30 -1023.285391 5.3653 BFGS: 73 18:30:30 -1024.097490 5.3355 BFGS: 74 18:30:31 -1024.905837 5.3130 BFGS: 75 18:30:31 -1025.709375 5.2824 BFGS: 76 18:30:31 -1026.508123 5.2515 BFGS: 77 18:30:32 -1027.302065 5.2202 BFGS: 78 18:30:32 -1028.091153 5.1886 BFGS: 79 18:30:33 -1028.875332 5.1567 BFGS: 80 18:30:33 -1029.654550 5.1244 BFGS: 81 18:30:34 -1030.428752 5.0917 BFGS: 82 18:30:34 -1031.197882 5.0587 BFGS: 83 18:30:34 -1031.961991 5.0273 BFGS: 84 18:30:35 -1032.721068 4.9937 BFGS: 85 18:30:35 -1033.475922 4.9673 BFGS: 86 18:30:36 -1034.225428 4.9329 BFGS: 87 18:30:36 -1034.969615 4.8980 BFGS: 88 18:30:37 -1035.708429 4.8628 BFGS: 89 18:30:37 -1036.441808 4.8273 BFGS: 90 18:30:38 -1037.169691 4.7913 BFGS: 91 18:30:38 -1037.892020 4.7550 BFGS: 92 18:30:39 -1038.608736 4.7183 BFGS: 93 18:30:39 -1039.320254 4.6850 BFGS: 94 18:30:40 -1040.026254 4.6476 BFGS: 95 18:30:40 -1040.726475 4.6098 BFGS: 96 18:30:41 -1041.420847 4.5715 BFGS: 97 18:30:41 -1042.109310 4.5329 BFGS: 98 18:30:41 -1042.791805 4.4939 BFGS: 99 18:30:42 -1043.468273 4.4544 BFGS: 100 18:30:42 -1044.138882 4.4165 BFGS: 101 18:30:43 -1044.803337 4.3763 BFGS: 102 18:30:44 -1045.461654 4.3357 BFGS: 103 18:30:44 -1046.113719 4.2946 BFGS: 104 18:30:45 -1046.759470 4.2531 BFGS: 105 18:30:45 -1047.398842 4.2112 BFGS: 106 18:30:45 -1048.031774 4.1689 BFGS: 107 18:30:46 -1048.658507 4.1301 BFGS: 108 18:30:46 -1049.279062 4.0869 BFGS: 109 18:30:47 -1049.892977 4.0433 BFGS: 110 18:30:47 -1050.500190 3.9993 BFGS: 111 18:30:48 -1051.100642 3.9549 BFGS: 112 18:30:48 -1051.694273 3.9100 BFGS: 113 18:30:48 -1052.281019 3.8647 BFGS: 114 18:30:49 -1052.860819 3.8189 BFGS: 115 18:30:49 -1053.433609 3.7727 BFGS: 116 18:30:50 -1053.999325 3.7260 BFGS: 117 18:30:50 -1054.557963 3.6867 BFGS: 118 18:30:51 -1055.110646 3.6391 BFGS: 119 18:30:52 -1055.656009 3.5910 BFGS: 120 18:30:52 -1056.193988 3.5425 BFGS: 121 18:30:53 -1056.724743 3.5013 BFGS: 122 18:30:53 -1057.248932 3.4521 BFGS: 123 18:30:53 -1057.765924 3.4101 BFGS: 124 18:30:54 -1058.276256 3.3598 BFGS: 125 18:30:54 -1058.778917 3.3090 BFGS: 126 18:30:55 -1059.273844 3.2578 BFGS: 127 18:30:55 -1059.760964 3.2061 BFGS: 128 18:30:56 -1060.240206 3.1539 BFGS: 129 18:30:57 -1060.711499 3.1012 BFGS: 130 18:30:57 -1061.174771 3.0480 BFGS: 131 18:30:58 -1061.629975 2.9983 BFGS: 132 18:30:58 -1062.077553 2.9442 BFGS: 133 18:30:59 -1062.516907 2.8895 BFGS: 134 18:30:59 -1062.947978 2.8344 BFGS: 135 18:31:00 -1063.370676 2.7787 BFGS: 136 18:31:01 -1063.784922 2.7226 BFGS: 137 18:31:01 -1064.190637 2.6659 BFGS: 138 18:31:01 -1064.587745 2.6087 BFGS: 139 18:31:02 -1064.976168 2.5510 BFGS: 140 18:31:02 -1065.355830 2.4927 BFGS: 141 18:31:03 -1065.726652 2.4339 BFGS: 142 18:31:03 -1066.088558 2.3746 BFGS: 143 18:31:04 -1066.441469 2.3148 BFGS: 144 18:31:05 -1066.785306 2.2544 BFGS: 145 18:31:05 -1067.119989 2.1935 BFGS: 146 18:31:06 -1067.445439 2.1320 BFGS: 147 18:31:06 -1067.761576 2.0700 BFGS: 148 18:31:07 -1068.068318 2.0075 BFGS: 149 18:31:07 -1068.365583 1.9444 BFGS: 150 18:31:08 -1068.653289 1.8807 BFGS: 151 18:31:08 -1068.931354 1.8165 BFGS: 152 18:31:09 -1069.199693 1.7516 BFGS: 153 18:31:09 -1069.458224 1.6863 BFGS: 154 18:31:09 -1069.706861 1.6203 BFGS: 155 18:31:10 -1069.945519 1.5538 BFGS: 156 18:31:10 -1070.174112 1.4867 BFGS: 157 18:31:11 -1070.392554 1.4190 BFGS: 158 18:31:11 -1070.600758 1.3507 BFGS: 159 18:31:12 -1070.798637 1.2818 BFGS: 160 18:31:12 -1070.986101 1.2124 BFGS: 161 18:31:13 -1071.163063 1.1423 BFGS: 162 18:31:13 -1071.329433 1.0716 BFGS: 163 18:31:14 -1071.485120 1.0003 BFGS: 164 18:31:14 -1071.630035 0.9284 BFGS: 165 18:31:15 -1071.764085 0.8559 BFGS: 166 18:31:15 -1071.887179 0.7827 BFGS: 167 18:31:16 -1071.999225 0.7090 BFGS: 168 18:31:16 -1072.100129 0.6346 BFGS: 169 18:31:16 -1072.189797 0.5595 BFGS: 170 18:31:17 -1072.268135 0.4838 BFGS: 171 18:31:18 -1072.335047 0.4075 BFGS: 172 18:31:19 -1072.390439 0.3305 BFGS: 173 18:31:19 -1072.434214 0.2529 BFGS: 174 18:31:19 -1072.466275 0.1745 BFGS: 175 18:31:20 -1072.486525 0.0956 BFGS: 176 18:31:20 -1072.494867 0.0159 BFGS: 177 18:31:20 -1072.495099 0.0020 BFGS: 178 18:31:21 -1072.495099 0.0016 BFGS: 179 18:31:21 -1072.495101 0.0000 BFGS: 180 18:31:22 -1072.495101 0.0000 BFGS: 181 18:31:22 -1072.495101 0.0000 BFGS: 182 18:31:23 -1072.495101 0.0000 BFGS: 183 18:31:23 -1072.495101 0.0000 BFGS: 184 18:31:24 -1072.495101 0.0000 BFGS: 185 18:31:25 -1072.495101 0.0000 Minimization converged after 185 steps. Maximum force component: 4.659886979027329e-09 eV/Angstrom Maximum stress component: 1.4915029456724384e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge'] basis = [[6.60002717e-33 7.15430082e-33 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.76339877e-33] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [3.43498127e-01 3.43498127e-01 3.43498127e-01] [6.56501873e-01 1.56501873e-01 8.43498127e-01] [1.56501873e-01 8.43498127e-01 6.56501873e-01] [8.43498127e-01 6.56501873e-01 1.56501873e-01] [9.34981267e-02 5.93498127e-01 4.06501873e-01] [9.06501873e-01 9.06501873e-01 9.06501873e-01] [5.93498127e-01 4.06501873e-01 9.34981267e-02] [4.06501873e-01 9.34981267e-02 5.93498127e-01] [5.93498127e-01 9.34981267e-02 4.06501873e-01] [9.34981267e-02 4.06501873e-01 5.93498127e-01] [4.06501873e-01 5.93498127e-01 9.34981267e-02] [1.56501873e-01 6.56501873e-01 8.43498127e-01] [6.56501873e-01 8.43498127e-01 1.56501873e-01] [8.43498127e-01 1.56501873e-01 6.56501873e-01] [3.43498127e-01 8.43498127e-01 8.43498127e-01] [6.56501873e-01 6.56501873e-01 3.43498127e-01] [1.56501873e-01 3.43498127e-01 1.56501873e-01] [9.34981267e-02 9.34981267e-02 9.06501873e-01] [9.06501873e-01 4.06501873e-01 4.06501873e-01] [5.93498127e-01 9.06501873e-01 5.93498127e-01] [5.93498127e-01 5.93498127e-01 9.06501873e-01] [9.34981267e-02 9.06501873e-01 9.34981267e-02] [1.56501873e-01 1.56501873e-01 3.43498127e-01] [6.56501873e-01 3.43498127e-01 6.56501873e-01] [8.43498127e-01 3.43498127e-01 8.43498127e-01] [3.43498127e-01 6.56501873e-01 6.56501873e-01] [4.06501873e-01 9.06501873e-01 4.06501873e-01] [9.06501873e-01 9.34981267e-02 9.34981267e-02] [9.06501873e-01 5.93498127e-01 5.93498127e-01] [3.43498127e-01 1.56501873e-01 1.56501873e-01] [8.43498127e-01 8.43498127e-01 3.43498127e-01] [4.06501873e-01 4.06501873e-01 9.06501873e-01] [6.93201865e-01 6.93201865e-01 4.96259350e-01] [3.06798135e-01 8.06798135e-01 9.96259350e-01] [8.06798135e-01 1.93201865e-01 5.03740650e-01] [1.93201865e-01 3.06798135e-01 3.74065021e-03] [4.96259350e-01 6.93201865e-01 6.93201865e-01] [9.96259350e-01 3.06798135e-01 8.06798135e-01] [5.03740650e-01 8.06798135e-01 1.93201865e-01] [3.74065021e-03 1.93201865e-01 3.06798135e-01] [6.93201865e-01 4.96259350e-01 6.93201865e-01] [8.06798135e-01 9.96259350e-01 3.06798135e-01] [1.93201865e-01 5.03740650e-01 8.06798135e-01] [3.06798135e-01 3.74065021e-03 1.93201865e-01] [4.43201865e-01 9.43201865e-01 2.53740650e-01] [5.56798135e-01 5.56798135e-01 7.53740650e-01] [9.43201865e-01 5.67981351e-02 2.46259350e-01] [5.67981351e-02 4.43201865e-01 7.46259350e-01] [4.43201865e-01 7.46259350e-01 5.67981351e-02] [5.67981351e-02 2.46259350e-01 9.43201865e-01] [5.56798135e-01 7.53740650e-01 5.56798135e-01] [9.43201865e-01 2.53740650e-01 4.43201865e-01] [2.46259350e-01 9.43201865e-01 5.67981351e-02] [7.46259350e-01 5.67981351e-02 4.43201865e-01] [2.53740650e-01 4.43201865e-01 9.43201865e-01] [7.53740650e-01 5.56798135e-01 5.56798135e-01] [9.43201865e-01 4.43201865e-01 2.53740650e-01] [4.43201865e-01 5.67981351e-02 7.46259350e-01] [5.67981351e-02 9.43201865e-01 2.46259350e-01] [2.53740650e-01 9.43201865e-01 4.43201865e-01] [7.46259350e-01 4.43201865e-01 5.67981351e-02] [2.46259350e-01 5.67981351e-02 9.43201865e-01] [4.43201865e-01 2.53740650e-01 9.43201865e-01] [5.67981351e-02 7.46259350e-01 4.43201865e-01] [9.43201865e-01 2.46259350e-01 5.67981351e-02] [8.06798135e-01 3.06798135e-01 9.96259350e-01] [3.06798135e-01 1.93201865e-01 3.74065021e-03] [1.93201865e-01 8.06798135e-01 5.03740650e-01] [8.06798135e-01 5.03740650e-01 1.93201865e-01] [1.93201865e-01 3.74065021e-03 3.06798135e-01] [3.06798135e-01 9.96259350e-01 8.06798135e-01] [3.74065021e-03 3.06798135e-01 1.93201865e-01] [5.03740650e-01 1.93201865e-01 8.06798135e-01] [9.96259350e-01 8.06798135e-01 3.06798135e-01] [6.93201865e-01 1.93201865e-01 9.96259350e-01] [3.06798135e-01 3.06798135e-01 4.96259350e-01] [8.06798135e-01 6.93201865e-01 3.74065021e-03] [4.96259350e-01 1.93201865e-01 1.93201865e-01] [5.03740650e-01 3.06798135e-01 6.93201865e-01] [3.74065021e-03 6.93201865e-01 8.06798135e-01] [6.93201865e-01 9.96259350e-01 1.93201865e-01] [8.06798135e-01 4.96259350e-01 8.06798135e-01] [3.06798135e-01 5.03740650e-01 6.93201865e-01] [4.43201865e-01 4.43201865e-01 7.53740650e-01] [5.56798135e-01 5.67981351e-02 2.53740650e-01] [9.43201865e-01 5.56798135e-01 7.46259350e-01] [4.43201865e-01 2.46259350e-01 5.56798135e-01] [5.56798135e-01 2.53740650e-01 5.67981351e-02] [9.43201865e-01 7.53740650e-01 9.43201865e-01] [2.46259350e-01 4.43201865e-01 5.56798135e-01] [7.46259350e-01 5.56798135e-01 9.43201865e-01] [7.53740650e-01 5.67981351e-02 5.67981351e-02] [9.43201865e-01 9.43201865e-01 7.53740650e-01] [4.43201865e-01 5.56798135e-01 2.46259350e-01] [7.46259350e-01 9.43201865e-01 5.56798135e-01] [2.46259350e-01 5.56798135e-01 4.43201865e-01] [4.43201865e-01 7.53740650e-01 4.43201865e-01] [9.43201865e-01 7.46259350e-01 5.56798135e-01] [8.06798135e-01 8.06798135e-01 4.96259350e-01] [3.06798135e-01 6.93201865e-01 5.03740650e-01] [8.06798135e-01 3.74065021e-03 6.93201865e-01] [3.06798135e-01 4.96259350e-01 3.06798135e-01] [3.74065021e-03 8.06798135e-01 6.93201865e-01] [5.03740650e-01 6.93201865e-01 3.06798135e-01] [1.93201865e-01 6.93201865e-01 9.96259350e-01] [6.93201865e-01 3.06798135e-01 5.03740650e-01] [9.96259350e-01 6.93201865e-01 1.93201865e-01] [4.96259350e-01 3.06798135e-01 3.06798135e-01] [1.93201865e-01 4.96259350e-01 1.93201865e-01] [6.93201865e-01 5.03740650e-01 3.06798135e-01] [5.67981351e-02 5.56798135e-01 2.53740650e-01] [5.56798135e-01 4.43201865e-01 2.46259350e-01] [5.56798135e-01 2.46259350e-01 4.43201865e-01] [5.67981351e-02 7.53740650e-01 5.67981351e-02] [7.53740650e-01 4.43201865e-01 4.43201865e-01] [2.53740650e-01 5.56798135e-01 5.67981351e-02] [5.56798135e-01 9.43201865e-01 7.46259350e-01] [7.53740650e-01 9.43201865e-01 9.43201865e-01] [5.56798135e-01 7.46259350e-01 9.43201865e-01] [6.93201865e-01 8.06798135e-01 3.74065021e-03] [6.93201865e-01 3.74065021e-03 8.06798135e-01] [4.96259350e-01 8.06798135e-01 8.06798135e-01] [1.93201865e-01 1.93201865e-01 4.96259350e-01] [9.96259350e-01 1.93201865e-01 6.93201865e-01] [1.93201865e-01 9.96259350e-01 6.93201865e-01] [5.67981351e-02 5.67981351e-02 7.53740650e-01] [5.67981351e-02 2.53740650e-01 5.56798135e-01] [2.53740650e-01 5.67981351e-02 5.56798135e-01]] cellpar = Cell([[14.416634305640743, 6.944886243042932e-33, -8.65637006629013e-32], [1.7139396244469298e-32, 14.416634305640743, -8.783611618350607e-18], [8.642921110546897e-32, -8.783611618350718e-18, 14.416634305640743]]) forces = [[-3.00607031e-30 -5.33096212e-30 2.87279625e-30] [ 7.10794949e-31 -9.62534827e-32 -2.25085067e-30] [ 1.09580888e-30 3.52435829e-30 -2.96164562e-31] [ 7.70027862e-31 4.38323552e-30 -1.77698737e-30] [-9.37964960e-63 4.73863300e-31 -1.65852155e-30] [ 2.96164562e-30 -2.36931650e-30 -1.89545320e-30] [-8.29260774e-31 1.95468611e-30 -3.79090640e-30] [-2.36931650e-30 -3.45031715e-30 -2.36931650e-30] [ 3.70449738e-09 3.70449738e-09 3.70449738e-09] [-3.70449738e-09 -3.70449738e-09 3.70449738e-09] [-3.70449738e-09 3.70449738e-09 -3.70449738e-09] [ 3.70449738e-09 -3.70449738e-09 -3.70449738e-09] [ 3.70449738e-09 3.70449738e-09 -3.70449738e-09] [-3.70449738e-09 -3.70449738e-09 -3.70449738e-09] [ 3.70449738e-09 -3.70449738e-09 3.70449738e-09] [-3.70449738e-09 3.70449738e-09 3.70449738e-09] [ 3.70449738e-09 3.70449738e-09 -3.70449738e-09] [ 3.70449738e-09 -3.70449738e-09 3.70449738e-09] [-3.70449738e-09 3.70449738e-09 3.70449738e-09] [-3.70449738e-09 -3.70449738e-09 3.70449738e-09] [-3.70449738e-09 3.70449738e-09 -3.70449738e-09] [ 3.70449738e-09 -3.70449738e-09 -3.70449738e-09] [ 3.70449738e-09 3.70449738e-09 3.70449738e-09] [-3.70449738e-09 -3.70449738e-09 3.70449738e-09] [-3.70449738e-09 3.70449738e-09 -3.70449738e-09] [ 3.70449738e-09 3.70449738e-09 -3.70449738e-09] [-3.70449738e-09 -3.70449738e-09 -3.70449738e-09] [ 3.70449738e-09 -3.70449738e-09 3.70449738e-09] [ 3.70449738e-09 3.70449738e-09 -3.70449738e-09] [ 3.70449738e-09 -3.70449738e-09 3.70449738e-09] [-3.70449738e-09 -3.70449738e-09 3.70449738e-09] [-3.70449738e-09 3.70449738e-09 -3.70449738e-09] [ 3.70449738e-09 3.70449738e-09 3.70449738e-09] [ 3.70449738e-09 -3.70449738e-09 -3.70449738e-09] [-3.70449738e-09 -3.70449738e-09 -3.70449738e-09] [-3.70449738e-09 3.70449738e-09 3.70449738e-09] [-3.70449738e-09 3.70449738e-09 3.70449738e-09] [ 3.70449738e-09 -3.70449738e-09 -3.70449738e-09] [ 3.70449738e-09 3.70449738e-09 3.70449738e-09] [-3.70449738e-09 -3.70449738e-09 -3.70449738e-09] [-4.65988698e-09 -4.65988698e-09 -3.44208721e-09] [ 4.65988698e-09 4.65988698e-09 -3.44208721e-09] [ 4.65988698e-09 -4.65988698e-09 3.44208721e-09] [-4.65988698e-09 4.65988698e-09 3.44208721e-09] [-3.44208721e-09 -4.65988698e-09 -4.65988698e-09] [-3.44208721e-09 4.65988698e-09 4.65988698e-09] [ 3.44208721e-09 4.65988698e-09 -4.65988698e-09] [ 3.44208721e-09 -4.65988698e-09 4.65988698e-09] [-4.65988698e-09 -3.44208721e-09 -4.65988698e-09] [ 4.65988698e-09 -3.44208721e-09 4.65988698e-09] [-4.65988698e-09 3.44208721e-09 4.65988698e-09] [ 4.65988698e-09 3.44208721e-09 -4.65988698e-09] [-4.65988698e-09 -4.65988698e-09 3.44208721e-09] [ 4.65988698e-09 4.65988698e-09 3.44208721e-09] [-4.65988698e-09 4.65988698e-09 -3.44208721e-09] [ 4.65988698e-09 -4.65988698e-09 -3.44208721e-09] [-4.65988698e-09 -3.44208721e-09 4.65988698e-09] [ 4.65988698e-09 -3.44208721e-09 -4.65988698e-09] [ 4.65988698e-09 3.44208721e-09 4.65988698e-09] [-4.65988698e-09 3.44208721e-09 -4.65988698e-09] [-3.44208721e-09 -4.65988698e-09 4.65988698e-09] [-3.44208721e-09 4.65988698e-09 -4.65988698e-09] [ 3.44208721e-09 -4.65988698e-09 -4.65988698e-09] [ 3.44208721e-09 4.65988698e-09 4.65988698e-09] [-4.65988698e-09 -4.65988698e-09 3.44208721e-09] [-4.65988698e-09 4.65988698e-09 -3.44208721e-09] [ 4.65988698e-09 -4.65988698e-09 -3.44208721e-09] [ 3.44208721e-09 -4.65988698e-09 -4.65988698e-09] [-3.44208721e-09 -4.65988698e-09 4.65988698e-09] [-3.44208721e-09 4.65988698e-09 -4.65988698e-09] [-4.65988698e-09 3.44208721e-09 -4.65988698e-09] [ 4.65988698e-09 -3.44208721e-09 -4.65988698e-09] [-4.65988698e-09 -3.44208721e-09 4.65988698e-09] [ 4.65988698e-09 4.65988698e-09 -3.44208721e-09] [ 4.65988698e-09 -4.65988698e-09 3.44208721e-09] [-4.65988698e-09 4.65988698e-09 3.44208721e-09] [ 4.65988698e-09 3.44208721e-09 -4.65988698e-09] [-4.65988698e-09 3.44208721e-09 4.65988698e-09] [ 4.65988698e-09 -3.44208721e-09 4.65988698e-09] [ 3.44208721e-09 4.65988698e-09 -4.65988698e-09] [ 3.44208721e-09 -4.65988698e-09 4.65988698e-09] [-3.44208721e-09 4.65988698e-09 4.65988698e-09] [-4.65988698e-09 -4.65988698e-09 -3.44208721e-09] [ 4.65988698e-09 4.65988698e-09 -3.44208721e-09] [ 4.65988698e-09 -4.65988698e-09 3.44208721e-09] [-3.44208721e-09 -4.65988698e-09 -4.65988698e-09] [ 3.44208721e-09 4.65988698e-09 -4.65988698e-09] [ 3.44208721e-09 -4.65988698e-09 4.65988698e-09] [-4.65988698e-09 -3.44208721e-09 -4.65988698e-09] [ 4.65988698e-09 -3.44208721e-09 4.65988698e-09] [ 4.65988698e-09 3.44208721e-09 -4.65988698e-09] [-4.65988698e-09 -4.65988698e-09 3.44208721e-09] [ 4.65988698e-09 4.65988698e-09 3.44208721e-09] [-4.65988698e-09 4.65988698e-09 -3.44208721e-09] [-4.65988698e-09 -3.44208721e-09 4.65988698e-09] [ 4.65988698e-09 3.44208721e-09 4.65988698e-09] [-4.65988698e-09 3.44208721e-09 -4.65988698e-09] [-3.44208721e-09 -4.65988698e-09 4.65988698e-09] [-3.44208721e-09 4.65988698e-09 -4.65988698e-09] [ 3.44208721e-09 4.65988698e-09 4.65988698e-09] [-4.65988698e-09 -4.65988698e-09 3.44208721e-09] [-4.65988698e-09 4.65988698e-09 -3.44208721e-09] [-3.44208721e-09 -4.65988698e-09 4.65988698e-09] [-3.44208721e-09 4.65988698e-09 -4.65988698e-09] [-4.65988698e-09 3.44208721e-09 -4.65988698e-09] [-4.65988698e-09 -3.44208721e-09 4.65988698e-09] [ 4.65988698e-09 4.65988698e-09 -3.44208721e-09] [ 4.65988698e-09 -4.65988698e-09 3.44208721e-09] [ 4.65988698e-09 3.44208721e-09 -4.65988698e-09] [ 4.65988698e-09 -3.44208721e-09 4.65988698e-09] [ 3.44208721e-09 4.65988698e-09 -4.65988698e-09] [ 3.44208721e-09 -4.65988698e-09 4.65988698e-09] [-4.65988698e-09 -4.65988698e-09 -3.44208721e-09] [-4.65988698e-09 4.65988698e-09 3.44208721e-09] [-3.44208721e-09 -4.65988698e-09 -4.65988698e-09] [-3.44208721e-09 4.65988698e-09 4.65988698e-09] [-4.65988698e-09 -3.44208721e-09 -4.65988698e-09] [-4.65988698e-09 3.44208721e-09 4.65988698e-09] [ 4.65988698e-09 4.65988698e-09 3.44208721e-09] [ 4.65988698e-09 -4.65988698e-09 -3.44208721e-09] [ 4.65988698e-09 -3.44208721e-09 -4.65988698e-09] [ 4.65988698e-09 3.44208721e-09 4.65988698e-09] [ 3.44208721e-09 -4.65988698e-09 -4.65988698e-09] [ 3.44208721e-09 4.65988698e-09 4.65988698e-09] [ 4.65988698e-09 -4.65988698e-09 -3.44208721e-09] [ 3.44208721e-09 -4.65988698e-09 -4.65988698e-09] [ 4.65988698e-09 -3.44208721e-09 -4.65988698e-09] [-4.65988698e-09 4.65988698e-09 3.44208721e-09] [-4.65988698e-09 3.44208721e-09 4.65988698e-09] [-3.44208721e-09 4.65988698e-09 4.65988698e-09] [-4.65988698e-09 -4.65988698e-09 -3.44208721e-09] [-3.44208721e-09 -4.65988698e-09 -4.65988698e-09] [-4.65988698e-09 -3.44208721e-09 -4.65988698e-09] [ 4.65988698e-09 4.65988698e-09 3.44208721e-09] [ 4.65988698e-09 3.44208721e-09 4.65988698e-09] [ 3.44208721e-09 4.65988698e-09 4.65988698e-09]] stress = [ 1.49150295e-12 1.49150295e-12 1.49150295e-12 -1.23624861e-30 -2.21406039e-33 5.36301392e-52] energy per atom = -7.885993388095393 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1