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 15:42:55 -918.775782 6.924631 BFGS: 1 15:42:55 -924.624884 7.145169 BFGS: 2 15:42:56 -928.728982 7.267801 BFGS: 3 15:42:56 -932.127608 7.350330 BFGS: 4 15:42:57 -935.157818 7.412184 BFGS: 5 15:42:57 -937.967295 7.461988 BFGS: 6 15:42:57 -940.632804 7.504166 BFGS: 7 15:42:58 -943.198919 7.541183 BFGS: 8 15:42:58 -945.693553 7.574492 BFGS: 9 15:42:58 -948.135142 7.604981 BFGS: 10 15:42:58 -950.536323 7.633211 BFGS: 11 15:42:59 -952.905983 7.659542 BFGS: 12 15:42:59 -955.250452 7.684205 BFGS: 13 15:42:59 -957.574243 7.707346 BFGS: 14 15:42:59 -959.880514 7.729053 BFGS: 15 15:42:59 -962.171375 7.749368 BFGS: 16 15:43:00 -964.448078 7.768301 BFGS: 17 15:43:00 -966.711147 7.785835 BFGS: 18 15:43:00 -968.960461 7.801933 BFGS: 19 15:43:00 -971.195304 7.816538 BFGS: 20 15:43:01 -973.414410 7.829579 BFGS: 21 15:43:01 -975.615991 7.840973 BFGS: 22 15:43:01 -977.797777 7.850627 BFGS: 23 15:43:01 -979.957071 7.858444 BFGS: 24 15:43:01 -982.090811 7.864325 BFGS: 25 15:43:02 -984.195662 7.868177 BFGS: 26 15:43:02 -986.268758 7.868044 BFGS: 27 15:43:02 -988.310041 7.867696 BFGS: 28 15:43:02 -990.311552 7.865075 BFGS: 29 15:43:02 -992.270118 7.860168 BFGS: 30 15:43:03 -994.182986 7.852983 BFGS: 31 15:43:03 -996.047952 7.843553 BFGS: 32 15:43:03 -997.863460 7.831938 BFGS: 33 15:43:03 -999.628661 7.818230 BFGS: 34 15:43:03 -1001.343428 7.802540 BFGS: 35 15:43:04 -1003.008323 7.785003 BFGS: 36 15:43:04 -1004.624536 7.765763 BFGS: 37 15:43:04 -1006.193786 7.744976 BFGS: 38 15:43:04 -1007.718212 7.722798 BFGS: 39 15:43:04 -1009.200254 7.699383 BFGS: 40 15:43:05 -1010.642542 7.674880 BFGS: 41 15:43:05 -1012.047791 7.649428 BFGS: 42 15:43:05 -1013.418721 7.623154 BFGS: 43 15:43:05 -1014.757985 7.596174 BFGS: 44 15:43:05 -1016.068123 7.568593 BFGS: 45 15:43:05 -1017.351524 7.540502 BFGS: 46 15:43:06 -1018.610412 7.511981 BFGS: 47 15:43:06 -1019.846830 7.483101 BFGS: 48 15:43:06 -1021.062645 7.453923 BFGS: 49 15:43:06 -1022.259550 7.424498 BFGS: 50 15:43:07 -1023.439072 7.394873 BFGS: 51 15:43:07 -1024.602587 7.365087 BFGS: 52 15:43:07 -1025.751330 7.335174 BFGS: 53 15:43:07 -1026.886409 7.305163 BFGS: 54 15:43:08 -1028.008819 7.275079 BFGS: 55 15:43:08 -1029.119453 7.244946 BFGS: 56 15:43:08 -1030.219112 7.214781 BFGS: 57 15:43:08 -1031.308521 7.184604 BFGS: 58 15:43:08 -1032.388333 7.154429 BFGS: 59 15:43:09 -1033.459141 7.124271 BFGS: 60 15:43:09 -1034.521485 7.094140 BFGS: 61 15:43:09 -1035.575856 7.064050 BFGS: 62 15:43:09 -1036.622708 7.034011 BFGS: 63 15:43:09 -1037.662457 7.004031 BFGS: 64 15:43:10 -1038.695488 6.974120 BFGS: 65 15:43:10 -1039.722161 6.944286 BFGS: 66 15:43:10 -1040.742811 6.914537 BFGS: 67 15:43:10 -1041.758126 6.888702 BFGS: 68 15:43:11 -1042.768537 6.859143 BFGS: 69 15:43:11 -1043.773768 6.829659 BFGS: 70 15:43:11 -1044.774080 6.800294 BFGS: 71 15:43:11 -1045.770005 6.778695 BFGS: 72 15:43:11 -1046.762749 6.749345 BFGS: 73 15:43:11 -1047.751184 6.720417 BFGS: 74 15:43:12 -1048.735648 6.691549 BFGS: 75 15:43:12 -1049.716337 6.662837 BFGS: 76 15:43:12 -1050.693469 6.634258 BFGS: 77 15:43:12 -1051.667245 6.605825 BFGS: 78 15:43:13 -1052.637861 6.577536 BFGS: 79 15:43:13 -1053.605565 6.551315 BFGS: 80 15:43:13 -1054.570528 6.523467 BFGS: 81 15:43:14 -1055.532931 6.495559 BFGS: 82 15:43:14 -1056.492859 6.467878 BFGS: 83 15:43:14 -1057.450499 6.440328 BFGS: 84 15:43:14 -1058.405996 6.412944 BFGS: 85 15:43:14 -1059.359502 6.385716 BFGS: 86 15:43:14 -1060.311159 6.358649 BFGS: 87 15:43:15 -1061.261105 6.331740 BFGS: 88 15:43:15 -1062.209472 6.304992 BFGS: 89 15:43:15 -1063.156387 6.278404 BFGS: 90 15:43:15 -1064.101971 6.251975 BFGS: 91 15:43:15 -1065.046342 6.225705 BFGS: 92 15:43:16 -1065.989612 6.199593 BFGS: 93 15:43:16 -1066.931887 6.173637 BFGS: 94 15:43:16 -1067.873269 6.147836 BFGS: 95 15:43:16 -1068.813855 6.122189 BFGS: 96 15:43:17 -1069.753738 6.096694 BFGS: 97 15:43:17 -1070.693007 6.071347 BFGS: 98 15:43:17 -1071.631743 6.046148 BFGS: 99 15:43:17 -1072.570026 6.021094 BFGS: 100 15:43:18 -1073.507931 5.996181 BFGS: 101 15:43:18 -1074.445528 5.971407 BFGS: 102 15:43:18 -1075.382881 5.946769 BFGS: 103 15:43:19 -1076.320054 5.922264 BFGS: 104 15:43:19 -1077.257102 5.897888 BFGS: 105 15:43:19 -1078.194081 5.873638 BFGS: 106 15:43:20 -1079.131039 5.849510 BFGS: 107 15:43:20 -1080.068022 5.825500 BFGS: 108 15:43:20 -1081.005072 5.801605 BFGS: 109 15:43:21 -1081.942227 5.777820 BFGS: 110 15:43:21 -1082.879522 5.754141 BFGS: 111 15:43:21 -1083.817249 5.732510 BFGS: 112 15:43:22 -1084.755042 5.709034 BFGS: 113 15:43:22 -1085.693074 5.685670 BFGS: 114 15:43:22 -1086.631372 5.662380 BFGS: 115 15:43:22 -1087.569943 5.639180 BFGS: 116 15:43:23 -1088.508803 5.616053 BFGS: 117 15:43:23 -1089.447958 5.593005 BFGS: 118 15:43:24 -1090.387416 5.570023 BFGS: 119 15:43:24 -1091.327178 5.547108 BFGS: 120 15:43:25 -1092.267656 5.528153 BFGS: 121 15:43:25 -1093.208502 5.505612 BFGS: 122 15:43:25 -1094.149753 5.482645 BFGS: 123 15:43:26 -1095.091154 5.460054 BFGS: 124 15:43:26 -1096.032878 5.437279 BFGS: 125 15:43:26 -1096.974796 5.414700 BFGS: 126 15:43:26 -1097.916983 5.392044 BFGS: 127 15:43:26 -1098.859365 5.369494 BFGS: 128 15:43:26 -1099.801968 5.346912 BFGS: 129 15:43:27 -1100.744742 5.324388 BFGS: 130 15:43:27 -1101.687686 5.301850 BFGS: 131 15:43:27 -1102.630832 5.287164 BFGS: 132 15:43:27 -1103.574286 5.264594 BFGS: 133 15:43:28 -1104.517822 5.242063 BFGS: 134 15:43:28 -1105.461425 5.219493 BFGS: 135 15:43:28 -1106.405040 5.196934 BFGS: 136 15:43:28 -1107.348638 5.174339 BFGS: 137 15:43:28 -1108.292166 5.151736 BFGS: 138 15:43:28 -1109.235587 5.129095 BFGS: 139 15:43:28 -1110.178846 5.106429 BFGS: 140 15:43:28 -1111.121899 5.083720 BFGS: 141 15:43:29 -1112.064689 5.060973 BFGS: 142 15:43:29 -1113.007163 5.038174 BFGS: 143 15:43:29 -1113.949356 5.023185 BFGS: 144 15:43:29 -1114.892231 5.000677 BFGS: 145 15:43:29 -1115.834817 4.977412 BFGS: 146 15:43:29 -1116.776638 4.954602 BFGS: 147 15:43:29 -1117.717945 4.931316 BFGS: 148 15:43:30 -1118.658767 4.916129 BFGS: 149 15:43:30 -1119.600023 4.893268 BFGS: 150 15:43:30 -1120.540635 4.869616 BFGS: 151 15:43:30 -1121.480093 4.846376 BFGS: 152 15:43:30 -1122.418639 4.822652 BFGS: 153 15:43:30 -1123.355955 4.799091 BFGS: 154 15:43:30 -1124.292126 4.775206 BFGS: 155 15:43:30 -1125.226937 4.751346 BFGS: 156 15:43:31 -1126.160386 4.727242 BFGS: 157 15:43:31 -1127.093284 4.710999 BFGS: 158 15:43:31 -1128.024586 4.686545 BFGS: 159 15:43:31 -1128.954127 4.662127 BFGS: 160 15:43:31 -1129.881914 4.637408 BFGS: 161 15:43:31 -1130.807975 4.616590 BFGS: 162 15:43:31 -1131.732144 4.591551 BFGS: 163 15:43:32 -1132.654178 4.566409 BFGS: 164 15:43:32 -1133.574002 4.541019 BFGS: 165 15:43:32 -1134.491453 4.515480 BFGS: 166 15:43:32 -1135.406431 4.489702 BFGS: 167 15:43:32 -1136.318783 4.463742 BFGS: 168 15:43:32 -1137.228394 4.437543 BFGS: 169 15:43:32 -1138.135114 4.411134 BFGS: 170 15:43:32 -1139.038815 4.384480 BFGS: 171 15:43:33 -1139.939348 4.357595 BFGS: 172 15:43:33 -1140.836576 4.330452 BFGS: 173 15:43:33 -1141.730348 4.303059 BFGS: 174 15:43:33 -1142.620519 4.275395 BFGS: 175 15:43:33 -1143.506936 4.247461 BFGS: 176 15:43:33 -1144.389447 4.219241 BFGS: 177 15:43:33 -1145.267894 4.190733 BFGS: 178 15:43:33 -1146.142120 4.161924 BFGS: 179 15:43:34 -1147.011964 4.132809 BFGS: 180 15:43:34 -1147.877263 4.103375 BFGS: 181 15:43:34 -1148.737851 4.073616 BFGS: 182 15:43:34 -1149.593562 4.043522 BFGS: 183 15:43:34 -1150.444227 4.013085 BFGS: 184 15:43:34 -1151.289674 3.982295 BFGS: 185 15:43:34 -1152.129729 3.951143 BFGS: 186 15:43:34 -1152.964219 3.919620 BFGS: 187 15:43:35 -1153.792966 3.887718 BFGS: 188 15:43:35 -1154.615793 3.855426 BFGS: 189 15:43:35 -1155.432519 3.822735 BFGS: 190 15:43:35 -1156.242965 3.789636 BFGS: 191 15:43:35 -1157.046947 3.756120 BFGS: 192 15:43:35 -1157.844282 3.722177 BFGS: 193 15:43:35 -1158.634785 3.687798 BFGS: 194 15:43:35 -1159.418272 3.652973 BFGS: 195 15:43:36 -1160.194555 3.617693 BFGS: 196 15:43:36 -1160.963448 3.581948 BFGS: 197 15:43:36 -1161.724763 3.545730 BFGS: 198 15:43:36 -1162.478311 3.509028 BFGS: 199 15:43:36 -1163.223904 3.471832 BFGS: 200 15:43:36 -1163.961353 3.434134 BFGS: 201 15:43:36 -1164.690469 3.395924 BFGS: 202 15:43:37 -1165.411062 3.357192 BFGS: 203 15:43:37 -1166.122944 3.317930 BFGS: 204 15:43:37 -1166.825925 3.278126 BFGS: 205 15:43:37 -1167.519816 3.237773 BFGS: 206 15:43:37 -1168.204430 3.196860 BFGS: 207 15:43:37 -1168.879577 3.155378 BFGS: 208 15:43:37 -1169.545071 3.113318 BFGS: 209 15:43:37 -1170.200726 3.070671 BFGS: 210 15:43:38 -1170.846354 3.027426 BFGS: 211 15:43:38 -1171.481772 2.983575 BFGS: 212 15:43:38 -1172.106794 2.939109 BFGS: 213 15:43:39 -1172.721240 2.894018 BFGS: 214 15:43:39 -1173.324926 2.848293 BFGS: 215 15:43:39 -1173.919026 2.810032 BFGS: 216 15:43:39 -1174.501863 2.763557 BFGS: 217 15:43:39 -1175.073603 2.715410 BFGS: 218 15:43:39 -1175.633722 2.667486 BFGS: 219 15:43:40 -1176.182346 2.618096 BFGS: 220 15:43:40 -1176.719229 2.570064 BFGS: 221 15:43:40 -1177.244283 2.519385 BFGS: 222 15:43:40 -1177.757101 2.468519 BFGS: 223 15:43:41 -1178.257674 2.416480 BFGS: 224 15:43:41 -1178.745709 2.364122 BFGS: 225 15:43:41 -1179.221160 2.310672 BFGS: 226 15:43:41 -1179.683773 2.256802 BFGS: 227 15:43:42 -1180.133476 2.201895 BFGS: 228 15:43:42 -1180.570044 2.146488 BFGS: 229 15:43:42 -1180.993390 2.090081 BFGS: 230 15:43:42 -1181.403313 2.033108 BFGS: 231 15:43:42 -1181.799716 1.975159 BFGS: 232 15:43:42 -1182.182417 1.916593 BFGS: 233 15:43:43 -1182.551315 1.857062 BFGS: 234 15:43:43 -1182.906244 1.796870 BFGS: 235 15:43:43 -1183.247102 1.735719 BFGS: 236 15:43:44 -1183.573739 1.673870 BFGS: 237 15:43:44 -1183.886054 1.611059 BFGS: 238 15:43:44 -1184.183912 1.547518 BFGS: 239 15:43:44 -1184.467217 1.483008 BFGS: 240 15:43:44 -1184.735848 1.417739 BFGS: 241 15:43:44 -1184.989717 1.351490 BFGS: 242 15:43:45 -1185.228718 1.284456 BFGS: 243 15:43:45 -1185.452775 1.216424 BFGS: 244 15:43:45 -1185.661798 1.147583 BFGS: 245 15:43:45 -1185.855726 1.077720 BFGS: 246 15:43:46 -1186.034488 1.007026 BFGS: 247 15:43:46 -1186.198944 0.943482 BFGS: 248 15:43:46 -1186.348148 0.870794 BFGS: 249 15:43:46 -1186.482145 0.797134 BFGS: 250 15:43:47 -1186.600929 0.722469 BFGS: 251 15:43:47 -1186.704520 0.646785 BFGS: 252 15:43:47 -1186.792973 0.570037 BFGS: 253 15:43:47 -1186.866391 0.492196 BFGS: 254 15:43:48 -1186.924943 0.413186 BFGS: 255 15:43:48 -1186.968913 0.332938 BFGS: 256 15:43:48 -1186.998790 0.251265 BFGS: 257 15:43:48 -1187.015576 0.195406 BFGS: 258 15:43:48 -1187.021738 0.204478 BFGS: 259 15:43:49 -1187.026558 0.198415 BFGS: 260 15:43:49 -1187.042994 0.152568 BFGS: 261 15:43:49 -1187.057503 0.078009 BFGS: 262 15:43:49 -1187.065480 0.036806 BFGS: 263 15:43:50 -1187.067068 0.009210 BFGS: 264 15:43:50 -1187.067134 0.008164 BFGS: 265 15:43:50 -1187.067151 0.002127 BFGS: 266 15:43:50 -1187.067154 0.002027 BFGS: 267 15:43:51 -1187.067155 0.001144 BFGS: 268 15:43:51 -1187.067155 0.000102 BFGS: 269 15:43:51 -1187.067155 0.000016 BFGS: 270 15:43:51 -1187.067155 0.000001 BFGS: 271 15:43:51 -1187.067155 0.000000 BFGS: 272 15:43:52 -1187.067155 0.000000 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 15:45:03 -953.898715 7.016362 BFGS: 1 15:45:04 -955.634346 7.002803 BFGS: 2 15:45:04 -957.053218 6.981693 BFGS: 3 15:45:04 -958.326741 6.958095 BFGS: 4 15:45:05 -959.520004 6.933684 BFGS: 5 15:45:05 -960.663154 6.909127 BFGS: 6 15:45:05 -961.772226 6.884716 BFGS: 7 15:45:06 -962.856661 6.860581 BFGS: 8 15:45:06 -963.922456 6.836778 BFGS: 9 15:45:06 -964.973649 6.813323 BFGS: 10 15:45:07 -966.013084 6.790211 BFGS: 11 15:45:07 -967.042833 6.767428 BFGS: 12 15:45:07 -968.064449 6.744953 BFGS: 13 15:45:07 -969.079122 6.722763 BFGS: 14 15:45:08 -970.087781 6.700835 BFGS: 15 15:45:08 -971.091158 6.679143 BFGS: 16 15:45:08 -972.089838 6.657665 BFGS: 17 15:45:08 -973.084292 6.636378 BFGS: 18 15:45:09 -974.074905 6.615259 BFGS: 19 15:45:09 -975.061985 6.594289 BFGS: 20 15:45:09 -976.045787 6.573448 BFGS: 21 15:45:09 -977.026517 6.552717 BFGS: 22 15:45:10 -978.004343 6.532078 BFGS: 23 15:45:10 -978.979514 6.515271 BFGS: 24 15:45:10 -979.952594 6.494699 BFGS: 25 15:45:10 -980.923053 6.474184 BFGS: 26 15:45:11 -981.890954 6.453710 BFGS: 27 15:45:11 -982.856354 6.433260 BFGS: 28 15:45:11 -983.819296 6.412818 BFGS: 29 15:45:11 -984.779810 6.392368 BFGS: 30 15:45:12 -985.737909 6.371897 BFGS: 31 15:45:12 -986.693600 6.351391 BFGS: 32 15:45:12 -987.646876 6.330836 BFGS: 33 15:45:12 -988.597724 6.310221 BFGS: 34 15:45:12 -989.546122 6.289533 BFGS: 35 15:45:13 -990.492044 6.268761 BFGS: 36 15:45:13 -991.435455 6.247895 BFGS: 37 15:45:13 -992.376320 6.226922 BFGS: 38 15:45:13 -993.314596 6.205833 BFGS: 39 15:45:13 -994.250238 6.184618 BFGS: 40 15:45:14 -995.183198 6.163265 BFGS: 41 15:45:14 -996.113424 6.141767 BFGS: 42 15:45:14 -997.040863 6.120113 BFGS: 43 15:45:14 -997.965460 6.098295 BFGS: 44 15:45:14 -998.887158 6.076303 BFGS: 45 15:45:15 -999.805899 6.054128 BFGS: 46 15:45:15 -1000.721623 6.031764 BFGS: 47 15:45:15 -1001.634271 6.009200 BFGS: 48 15:45:15 -1002.544294 5.990228 BFGS: 49 15:45:15 -1003.451151 5.967195 BFGS: 50 15:45:15 -1004.354687 5.943959 BFGS: 51 15:45:16 -1005.254884 5.920501 BFGS: 52 15:45:16 -1006.151691 5.896814 BFGS: 53 15:45:16 -1007.045053 5.872888 BFGS: 54 15:45:16 -1007.934909 5.848717 BFGS: 55 15:45:16 -1008.821201 5.824293 BFGS: 56 15:45:17 -1009.703868 5.799611 BFGS: 57 15:45:17 -1010.582850 5.774664 BFGS: 58 15:45:17 -1011.458088 5.749447 BFGS: 59 15:45:17 -1012.329520 5.723954 BFGS: 60 15:45:18 -1013.197088 5.698180 BFGS: 61 15:45:18 -1014.060734 5.672120 BFGS: 62 15:45:18 -1014.920397 5.645768 BFGS: 63 15:45:18 -1015.776020 5.619121 BFGS: 64 15:45:19 -1016.627545 5.592173 BFGS: 65 15:45:19 -1017.474914 5.564921 BFGS: 66 15:45:19 -1018.318070 5.537360 BFGS: 67 15:45:20 -1019.156958 5.509486 BFGS: 68 15:45:20 -1019.991519 5.481296 BFGS: 69 15:45:21 -1020.821698 5.452785 BFGS: 70 15:45:21 -1021.647441 5.423950 BFGS: 71 15:45:21 -1022.468690 5.394787 BFGS: 72 15:45:21 -1023.285391 5.365293 BFGS: 73 15:45:22 -1024.097490 5.335464 BFGS: 74 15:45:22 -1024.905837 5.312966 BFGS: 75 15:45:22 -1025.709375 5.282370 BFGS: 76 15:45:23 -1026.508123 5.251453 BFGS: 77 15:45:23 -1027.302065 5.220201 BFGS: 78 15:45:23 -1028.091153 5.188607 BFGS: 79 15:45:24 -1028.875332 5.156669 BFGS: 80 15:45:24 -1029.654550 5.124382 BFGS: 81 15:45:24 -1030.428752 5.091742 BFGS: 82 15:45:24 -1031.197882 5.058746 BFGS: 83 15:45:24 -1031.961991 5.027313 BFGS: 84 15:45:25 -1032.721068 4.993656 BFGS: 85 15:45:25 -1033.475922 4.967324 BFGS: 86 15:45:25 -1034.225428 4.932870 BFGS: 87 15:45:26 -1034.969615 4.898045 BFGS: 88 15:45:26 -1035.708429 4.862847 BFGS: 89 15:45:26 -1036.441808 4.827273 BFGS: 90 15:45:26 -1037.169691 4.791322 BFGS: 91 15:45:27 -1037.892020 4.754992 BFGS: 92 15:45:27 -1038.608736 4.718279 BFGS: 93 15:45:27 -1039.320254 4.685043 BFGS: 94 15:45:28 -1040.026254 4.647606 BFGS: 95 15:45:28 -1040.726475 4.609770 BFGS: 96 15:45:28 -1041.420847 4.571537 BFGS: 97 15:45:29 -1042.109310 4.532905 BFGS: 98 15:45:29 -1042.791805 4.493871 BFGS: 99 15:45:29 -1043.468273 4.454434 BFGS: 100 15:45:29 -1044.138882 4.416527 BFGS: 101 15:45:30 -1044.803337 4.376322 BFGS: 102 15:45:30 -1045.461654 4.335681 BFGS: 103 15:45:30 -1046.113719 4.294622 BFGS: 104 15:45:30 -1046.759470 4.253143 BFGS: 105 15:45:30 -1047.398842 4.211244 BFGS: 106 15:45:30 -1048.031774 4.168922 BFGS: 107 15:45:31 -1048.658507 4.130055 BFGS: 108 15:45:31 -1049.279062 4.086904 BFGS: 109 15:45:31 -1049.892977 4.043323 BFGS: 110 15:45:32 -1050.500190 3.999312 BFGS: 111 15:45:32 -1051.100642 3.954865 BFGS: 112 15:45:32 -1051.694273 3.909980 BFGS: 113 15:45:32 -1052.281019 3.864655 BFGS: 114 15:45:33 -1052.860819 3.818886 BFGS: 115 15:45:33 -1053.433609 3.772671 BFGS: 116 15:45:33 -1053.999325 3.726006 BFGS: 117 15:45:33 -1054.557963 3.686672 BFGS: 118 15:45:33 -1055.110646 3.639051 BFGS: 119 15:45:33 -1055.656009 3.590992 BFGS: 120 15:45:34 -1056.193988 3.542495 BFGS: 121 15:45:34 -1056.724743 3.501343 BFGS: 122 15:45:34 -1057.248932 3.452056 BFGS: 123 15:45:34 -1057.765924 3.410053 BFGS: 124 15:45:35 -1058.276256 3.359782 BFGS: 125 15:45:35 -1058.778917 3.309034 BFGS: 126 15:45:35 -1059.273844 3.257803 BFGS: 127 15:45:35 -1059.760964 3.206088 BFGS: 128 15:45:36 -1060.240206 3.153888 BFGS: 129 15:45:36 -1060.711499 3.101200 BFGS: 130 15:45:36 -1061.174771 3.048020 BFGS: 131 15:45:36 -1061.629975 2.998258 BFGS: 132 15:45:37 -1062.077553 2.944151 BFGS: 133 15:45:37 -1062.516907 2.889535 BFGS: 134 15:45:37 -1062.947978 2.834398 BFGS: 135 15:45:37 -1063.370676 2.778745 BFGS: 136 15:45:38 -1063.784922 2.722577 BFGS: 137 15:45:38 -1064.190637 2.665893 BFGS: 138 15:45:38 -1064.587745 2.608690 BFGS: 139 15:45:38 -1064.976168 2.550967 BFGS: 140 15:45:39 -1065.355830 2.492719 BFGS: 141 15:45:39 -1065.726652 2.433944 BFGS: 142 15:45:39 -1066.088558 2.374639 BFGS: 143 15:45:39 -1066.441469 2.314800 BFGS: 144 15:45:39 -1066.785306 2.254424 BFGS: 145 15:45:40 -1067.119989 2.193507 BFGS: 146 15:45:40 -1067.445439 2.132046 BFGS: 147 15:45:40 -1067.761576 2.070037 BFGS: 148 15:45:40 -1068.068318 2.007477 BFGS: 149 15:45:40 -1068.365583 1.944361 BFGS: 150 15:45:40 -1068.653289 1.880687 BFGS: 151 15:45:40 -1068.931354 1.816450 BFGS: 152 15:45:41 -1069.199693 1.751647 BFGS: 153 15:45:41 -1069.458224 1.686274 BFGS: 154 15:45:41 -1069.706861 1.620327 BFGS: 155 15:45:41 -1069.945519 1.553802 BFGS: 156 15:45:41 -1070.174112 1.486695 BFGS: 157 15:45:41 -1070.392554 1.419003 BFGS: 158 15:45:42 -1070.600758 1.350721 BFGS: 159 15:45:42 -1070.798637 1.281845 BFGS: 160 15:45:42 -1070.986101 1.212371 BFGS: 161 15:45:42 -1071.163063 1.142296 BFGS: 162 15:45:43 -1071.329433 1.071614 BFGS: 163 15:45:43 -1071.485120 1.000322 BFGS: 164 15:45:43 -1071.630035 0.928415 BFGS: 165 15:45:43 -1071.764085 0.855890 BFGS: 166 15:45:43 -1071.887179 0.782741 BFGS: 167 15:45:44 -1071.999225 0.708964 BFGS: 168 15:45:44 -1072.100129 0.634555 BFGS: 169 15:45:44 -1072.189797 0.559509 BFGS: 170 15:45:44 -1072.268135 0.483820 BFGS: 171 15:45:44 -1072.335047 0.407485 BFGS: 172 15:45:44 -1072.390439 0.330497 BFGS: 173 15:45:45 -1072.434214 0.252851 BFGS: 174 15:45:45 -1072.466275 0.174540 BFGS: 175 15:45:45 -1072.486525 0.095555 BFGS: 176 15:45:45 -1072.494867 0.015878 BFGS: 177 15:45:45 -1072.495099 0.002009 BFGS: 178 15:45:45 -1072.495099 0.001614 BFGS: 179 15:45:46 -1072.495101 0.000025 BFGS: 180 15:45:46 -1072.495101 0.000011 BFGS: 181 15:45:46 -1072.495101 0.000000 BFGS: 182 15:45:46 -1072.495101 0.000000 BFGS: 183 15:45:46 -1072.495101 0.000000 BFGS: 184 15:45:47 -1072.495101 0.000000 BFGS: 185 15:45:47 -1072.495101 0.000000 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