element(s): ['Si'] AFLOW prototype label: A_cI82_217_acgh Parameter names: ['a', 'x2', 'x3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.484', '0.60872638', '0.067937819', '0.29127613', '0.022996208', '0.36892608', '0.23626523'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaNakano_2007_SiC__SM_196548226654_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.10872638 0.10872638 0.10872638] [0.06793782 0.06793782 0.29127613] [0.52299621 0.86892608 0.73626523]] spacegroup = 217 cell = [[12.484, 0, 0], [0, 12.484, 0], [0, 0, 12.484]] ========================================= Step Time Energy fmax BFGS: 0 16:31:15 1318.217750 19.059060 BFGS: 1 16:31:15 1315.182246 19.009589 BFGS: 2 16:31:15 1312.177984 18.960307 BFGS: 3 16:31:15 1309.199800 18.911197 BFGS: 4 16:31:15 1306.244011 18.862245 BFGS: 5 16:31:16 1303.307894 18.813442 BFGS: 6 16:31:17 1300.389373 18.764780 BFGS: 7 16:31:17 1297.486825 18.716252 BFGS: 8 16:31:17 1294.598959 18.667853 BFGS: 9 16:31:17 1291.724719 18.619779 BFGS: 10 16:31:18 1288.863171 18.572195 BFGS: 11 16:31:19 1286.013566 18.524727 BFGS: 12 16:31:19 1283.175297 18.477372 BFGS: 13 16:31:19 1280.347846 18.430129 BFGS: 14 16:31:19 1277.530768 18.382994 BFGS: 15 16:31:19 1274.723676 18.335967 BFGS: 16 16:31:19 1271.926232 18.289045 BFGS: 17 16:31:19 1269.138140 18.242227 BFGS: 18 16:31:19 1266.359135 18.195513 BFGS: 19 16:31:20 1263.588981 18.148899 BFGS: 20 16:31:20 1260.827468 18.102387 BFGS: 21 16:31:20 1258.074403 18.055974 BFGS: 22 16:31:20 1255.329611 18.009660 BFGS: 23 16:31:21 1252.592933 17.963443 BFGS: 24 16:31:21 1249.864221 17.917324 BFGS: 25 16:31:21 1247.143338 17.871301 BFGS: 26 16:31:22 1244.430155 17.825374 BFGS: 27 16:31:22 1241.724553 17.779542 BFGS: 28 16:31:23 1239.026417 17.733804 BFGS: 29 16:31:23 1236.335638 17.688160 BFGS: 30 16:31:23 1233.652114 17.642609 BFGS: 31 16:31:23 1230.975742 17.597151 BFGS: 32 16:31:24 1228.306427 17.551785 BFGS: 33 16:31:25 1225.644074 17.506511 BFGS: 34 16:31:25 1222.988542 17.461904 BFGS: 35 16:31:26 1220.339438 17.417408 BFGS: 36 16:31:26 1217.696688 17.372999 BFGS: 37 16:31:26 1215.060226 17.328675 BFGS: 38 16:31:27 1212.429985 17.284437 BFGS: 39 16:31:27 1209.805894 17.240284 BFGS: 40 16:31:27 1207.187881 17.196216 BFGS: 41 16:31:28 1204.575871 17.152232 BFGS: 42 16:31:28 1201.969786 17.108332 BFGS: 43 16:31:28 1199.369545 17.064515 BFGS: 44 16:31:29 1196.775066 17.020780 BFGS: 45 16:31:29 1194.186261 16.977128 BFGS: 46 16:31:30 1191.603040 16.933556 BFGS: 47 16:31:30 1189.025311 16.890065 BFGS: 48 16:31:30 1186.452977 16.846654 BFGS: 49 16:31:30 1183.885938 16.803322 BFGS: 50 16:31:30 1181.324090 16.760067 BFGS: 51 16:31:31 1178.767325 16.716890 BFGS: 52 16:31:31 1176.215532 16.673789 BFGS: 53 16:31:31 1173.668595 16.630763 BFGS: 54 16:31:31 1171.126395 16.587811 BFGS: 55 16:31:31 1168.588808 16.544932 BFGS: 56 16:31:32 1166.055706 16.502124 BFGS: 57 16:31:32 1163.526956 16.459386 BFGS: 58 16:31:32 1161.002424 16.416717 BFGS: 59 16:31:32 1158.481967 16.374115 BFGS: 60 16:31:33 1155.965443 16.331579 BFGS: 61 16:31:33 1153.452698 16.289260 BFGS: 62 16:31:33 1150.943391 16.247778 BFGS: 63 16:31:33 1148.437107 16.206599 BFGS: 64 16:31:33 1145.933474 16.165643 BFGS: 65 16:31:34 1143.432229 16.124758 BFGS: 66 16:31:34 1140.933207 16.083942 BFGS: 67 16:31:34 1138.436239 16.043191 BFGS: 68 16:31:34 1135.941155 16.002505 BFGS: 69 16:31:34 1133.447758 15.962250 BFGS: 70 16:31:35 1130.955882 15.922110 BFGS: 71 16:31:35 1128.465356 15.882026 BFGS: 72 16:31:35 1125.976005 15.841993 BFGS: 73 16:31:35 1123.487656 15.802010 BFGS: 74 16:31:35 1121.000143 15.762073 BFGS: 75 16:31:35 1118.513303 15.722179 BFGS: 76 16:31:36 1116.026969 15.682570 BFGS: 77 16:31:36 1113.541017 15.643101 BFGS: 78 16:31:36 1111.055325 15.603666 BFGS: 79 16:31:36 1108.569758 15.564391 BFGS: 80 16:31:36 1106.083970 15.526096 BFGS: 81 16:31:37 1103.597582 15.488456 BFGS: 82 16:31:37 1101.110153 15.451474 BFGS: 83 16:31:37 1098.621569 15.414531 BFGS: 84 16:31:37 1096.131799 15.377623 BFGS: 85 16:31:38 1093.640840 15.340745 BFGS: 86 16:31:38 1091.148711 15.303894 BFGS: 87 16:31:38 1088.655453 15.267065 BFGS: 88 16:31:38 1086.161126 15.230254 BFGS: 89 16:31:38 1083.665798 15.193460 BFGS: 90 16:31:38 1081.169552 15.156679 BFGS: 91 16:31:39 1078.672473 15.119908 BFGS: 92 16:31:39 1076.174651 15.083145 BFGS: 93 16:31:39 1073.676179 15.046389 BFGS: 94 16:31:39 1071.177149 15.009637 BFGS: 95 16:31:39 1068.677653 14.972889 BFGS: 96 16:31:40 1066.177784 14.936142 BFGS: 97 16:31:40 1063.677631 14.899395 BFGS: 98 16:31:40 1061.177286 14.862649 BFGS: 99 16:31:40 1058.676841 14.825900 BFGS: 100 16:31:40 1056.176386 14.789150 BFGS: 101 16:31:41 1053.676013 14.752396 BFGS: 102 16:31:41 1051.175816 14.715639 BFGS: 103 16:31:41 1048.675887 14.678877 BFGS: 104 16:31:41 1046.176321 14.642111 BFGS: 105 16:31:41 1043.677214 14.605339 BFGS: 106 16:31:41 1041.178664 14.568562 BFGS: 107 16:31:41 1038.680770 14.531778 BFGS: 108 16:31:42 1036.183632 14.494988 BFGS: 109 16:31:42 1033.687353 14.458191 BFGS: 110 16:31:42 1031.192037 14.421388 BFGS: 111 16:31:42 1028.697789 14.384577 BFGS: 112 16:31:42 1026.204718 14.347779 BFGS: 113 16:31:42 1023.712681 14.312194 BFGS: 114 16:31:42 1021.221409 14.276704 BFGS: 115 16:31:43 1018.731010 14.241235 BFGS: 116 16:31:43 1016.241610 14.205755 BFGS: 117 16:31:43 1013.753337 14.170266 BFGS: 118 16:31:43 1011.266309 14.135021 BFGS: 119 16:31:43 1008.780682 14.099968 BFGS: 120 16:31:44 1006.296628 14.064907 BFGS: 121 16:31:44 1003.814268 14.029837 BFGS: 122 16:31:44 1001.333726 13.994758 BFGS: 123 16:31:44 998.855127 13.959671 BFGS: 124 16:31:44 996.378603 13.924575 BFGS: 125 16:31:45 993.904229 13.889883 BFGS: 126 16:31:45 991.431951 13.855269 BFGS: 127 16:31:45 988.961888 13.820650 BFGS: 128 16:31:45 986.494183 13.786027 BFGS: 129 16:31:45 984.028869 13.752246 BFGS: 130 16:31:45 981.565715 13.718614 BFGS: 131 16:31:46 979.104850 13.684975 BFGS: 132 16:31:46 976.646442 13.651329 BFGS: 133 16:31:46 974.190656 13.617677 BFGS: 134 16:31:46 971.737660 13.584018 BFGS: 135 16:31:46 969.287618 13.550352 BFGS: 136 16:31:47 966.840699 13.516680 BFGS: 137 16:31:47 964.397068 13.483002 BFGS: 138 16:31:47 961.956893 13.449317 BFGS: 139 16:31:47 959.520327 13.415840 BFGS: 140 16:31:47 957.087283 13.383001 BFGS: 141 16:31:48 954.658003 13.350157 BFGS: 142 16:31:48 952.232617 13.317307 BFGS: 143 16:31:48 949.811257 13.284451 BFGS: 144 16:31:48 947.394061 13.251590 BFGS: 145 16:31:48 944.981172 13.218798 BFGS: 146 16:31:49 942.572710 13.186165 BFGS: 147 16:31:49 940.168796 13.153528 BFGS: 148 16:31:49 937.769589 13.120887 BFGS: 149 16:31:49 935.375248 13.088243 BFGS: 150 16:31:49 932.985933 13.055596 BFGS: 151 16:31:49 930.601807 13.022947 BFGS: 152 16:31:50 928.223032 12.990296 BFGS: 153 16:31:50 925.849773 12.957644 BFGS: 154 16:31:50 923.482193 12.924991 BFGS: 155 16:31:50 921.120458 12.892337 BFGS: 156 16:31:51 918.764734 12.859684 BFGS: 157 16:31:51 916.415186 12.827030 BFGS: 158 16:31:51 914.071980 12.794378 BFGS: 159 16:31:51 911.735283 12.761728 BFGS: 160 16:31:52 909.405260 12.729079 BFGS: 161 16:31:52 907.082077 12.696434 BFGS: 162 16:31:52 904.765899 12.663791 BFGS: 163 16:31:52 902.456893 12.631152 BFGS: 164 16:31:53 900.155221 12.598518 BFGS: 165 16:31:53 897.861049 12.565889 BFGS: 166 16:31:53 895.574539 12.533265 BFGS: 167 16:31:53 893.295853 12.500647 BFGS: 168 16:31:53 891.025153 12.468036 BFGS: 169 16:31:54 888.762600 12.435432 BFGS: 170 16:31:54 886.508353 12.402836 BFGS: 171 16:31:54 884.262569 12.370248 BFGS: 172 16:31:54 882.025405 12.337670 BFGS: 173 16:31:54 879.797016 12.305101 BFGS: 174 16:31:54 877.577556 12.272542 BFGS: 175 16:31:55 875.367177 12.239995 BFGS: 176 16:31:55 873.166029 12.207459 BFGS: 177 16:31:55 870.974259 12.174935 BFGS: 178 16:31:55 868.792016 12.142424 BFGS: 179 16:31:55 866.619443 12.109927 BFGS: 180 16:31:55 864.456681 12.077443 BFGS: 181 16:31:56 862.303864 12.045198 BFGS: 182 16:31:56 860.161052 12.013443 BFGS: 183 16:31:56 858.028333 11.981744 BFGS: 184 16:31:56 855.905832 11.950061 BFGS: 185 16:31:56 853.793546 11.919240 BFGS: 186 16:31:56 851.691072 11.888817 BFGS: 187 16:31:56 849.598448 11.858412 BFGS: 188 16:31:56 847.515812 11.828024 BFGS: 189 16:31:57 845.443301 11.797654 BFGS: 190 16:31:57 843.381046 11.767302 BFGS: 191 16:31:57 841.329174 11.736969 BFGS: 192 16:31:57 839.287810 11.706655 BFGS: 193 16:31:57 837.257074 11.676360 BFGS: 194 16:31:57 835.237083 11.646085 BFGS: 195 16:31:57 833.227950 11.615830 BFGS: 196 16:31:57 831.229784 11.585689 BFGS: 197 16:31:57 829.242410 11.556605 BFGS: 198 16:31:57 827.265361 11.528301 BFGS: 199 16:31:58 825.298368 11.500286 BFGS: 200 16:31:58 823.341503 11.472287 BFGS: 201 16:31:58 821.394815 11.445016 BFGS: 202 16:31:58 819.457888 11.418662 BFGS: 203 16:31:58 817.530857 11.392314 BFGS: 204 16:31:58 815.613849 11.366434 BFGS: 205 16:31:58 813.707220 11.341060 BFGS: 206 16:31:58 811.811121 11.315688 BFGS: 207 16:31:58 809.925618 11.290318 BFGS: 208 16:31:58 808.050773 11.264951 BFGS: 209 16:31:58 806.186644 11.239587 BFGS: 210 16:31:59 804.333288 11.214228 BFGS: 211 16:31:59 802.490739 11.189171 BFGS: 212 16:31:59 800.659101 11.164147 BFGS: 213 16:31:59 798.838415 11.139130 BFGS: 214 16:31:59 797.028712 11.114119 BFGS: 215 16:31:59 795.230019 11.089115 BFGS: 216 16:31:59 793.442359 11.064119 BFGS: 217 16:31:59 791.665752 11.039131 BFGS: 218 16:31:59 789.900213 11.014151 BFGS: 219 16:31:59 788.145753 10.989179 BFGS: 220 16:32:00 786.402380 10.964217 BFGS: 221 16:32:00 784.670095 10.939263 BFGS: 222 16:32:00 782.948896 10.914319 BFGS: 223 16:32:00 781.238777 10.889384 BFGS: 224 16:32:00 779.539727 10.864459 BFGS: 225 16:32:00 777.851729 10.839545 BFGS: 226 16:32:00 776.174764 10.814641 BFGS: 227 16:32:00 774.508806 10.789747 BFGS: 228 16:32:01 772.853825 10.764864 BFGS: 229 16:32:01 771.209787 10.739992 BFGS: 230 16:32:01 769.576655 10.715131 BFGS: 231 16:32:01 767.954383 10.690282 BFGS: 232 16:32:01 766.342925 10.665444 BFGS: 233 16:32:01 764.742230 10.640617 BFGS: 234 16:32:01 763.152240 10.615802 BFGS: 235 16:32:02 761.572896 10.590999 BFGS: 236 16:32:02 760.004134 10.566208 BFGS: 237 16:32:02 758.445886 10.541429 BFGS: 238 16:32:02 756.898080 10.516662 BFGS: 239 16:32:02 755.360642 10.491908 BFGS: 240 16:32:02 753.833491 10.467165 BFGS: 241 16:32:02 752.316547 10.442435 BFGS: 242 16:32:03 750.809706 10.418036 BFGS: 243 16:32:03 749.312835 10.393818 BFGS: 244 16:32:03 747.825846 10.369613 BFGS: 245 16:32:03 746.348641 10.345421 BFGS: 246 16:32:03 744.881119 10.321242 BFGS: 247 16:32:03 743.423178 10.297076 BFGS: 248 16:32:03 741.974715 10.272924 BFGS: 249 16:32:03 740.535623 10.248785 BFGS: 250 16:32:04 739.105796 10.224659 BFGS: 251 16:32:04 737.685126 10.200545 BFGS: 252 16:32:04 736.273502 10.176445 BFGS: 253 16:32:04 734.870813 10.152357 BFGS: 254 16:32:04 733.476949 10.128282 BFGS: 255 16:32:04 732.091797 10.104219 BFGS: 256 16:32:04 730.715243 10.080169 BFGS: 257 16:32:04 729.347175 10.056130 BFGS: 258 16:32:04 727.987433 10.032606 BFGS: 259 16:32:04 726.635424 10.009849 BFGS: 260 16:32:05 725.290848 9.987108 BFGS: 261 16:32:05 723.953583 9.964381 BFGS: 262 16:32:05 722.623511 9.941669 BFGS: 263 16:32:05 721.300511 9.918970 BFGS: 264 16:32:05 719.984468 9.896283 BFGS: 265 16:32:05 718.675268 9.873609 BFGS: 266 16:32:05 717.372797 9.850946 BFGS: 267 16:32:05 716.076947 9.828293 BFGS: 268 16:32:05 714.787608 9.805651 BFGS: 269 16:32:05 713.504675 9.783019 BFGS: 270 16:32:05 712.228043 9.760395 BFGS: 271 16:32:05 710.957612 9.737780 BFGS: 272 16:32:06 709.693283 9.715173 BFGS: 273 16:32:06 708.434958 9.692573 BFGS: 274 16:32:06 707.182544 9.669979 BFGS: 275 16:32:06 705.935948 9.647392 BFGS: 276 16:32:06 704.695083 9.624810 BFGS: 277 16:32:06 703.459860 9.602233 BFGS: 278 16:32:06 702.230198 9.579661 BFGS: 279 16:32:06 701.006013 9.557093 BFGS: 280 16:32:06 699.787227 9.534528 BFGS: 281 16:32:06 698.573765 9.511966 BFGS: 282 16:32:07 697.365553 9.489407 BFGS: 283 16:32:07 696.162520 9.466849 BFGS: 284 16:32:07 694.964598 9.444294 BFGS: 285 16:32:07 693.771722 9.421739 BFGS: 286 16:32:07 692.583829 9.399185 BFGS: 287 16:32:07 691.400859 9.376693 BFGS: 288 16:32:07 690.222730 9.354446 BFGS: 289 16:32:07 689.049377 9.332200 BFGS: 290 16:32:07 687.880745 9.310046 BFGS: 291 16:32:07 686.716721 9.288089 BFGS: 292 16:32:08 685.557206 9.266134 BFGS: 293 16:32:08 684.402149 9.244182 BFGS: 294 16:32:08 683.251506 9.222233 BFGS: 295 16:32:08 682.105232 9.200286 BFGS: 296 16:32:08 680.963286 9.178341 BFGS: 297 16:32:08 679.825629 9.156397 BFGS: 298 16:32:08 678.692226 9.134454 BFGS: 299 16:32:08 677.563042 9.112513 BFGS: 300 16:32:08 676.438045 9.090572 BFGS: 301 16:32:08 675.317206 9.068631 BFGS: 302 16:32:09 674.200487 9.046897 BFGS: 303 16:32:09 673.087737 9.025690 BFGS: 304 16:32:09 671.978920 9.004482 BFGS: 305 16:32:09 670.874011 8.983983 BFGS: 306 16:32:09 669.772974 8.963768 BFGS: 307 16:32:09 668.675831 8.943554 BFGS: 308 16:32:09 667.582557 8.923341 BFGS: 309 16:32:09 666.493127 8.903128 BFGS: 310 16:32:09 665.407521 8.882948 BFGS: 311 16:32:09 664.325467 8.863504 BFGS: 312 16:32:09 663.246701 8.844057 BFGS: 313 16:32:09 662.171205 8.824607 BFGS: 314 16:32:10 661.098967 8.805153 BFGS: 315 16:32:10 660.029973 8.785696 BFGS: 316 16:32:10 658.964213 8.766235 BFGS: 317 16:32:10 657.901680 8.746771 BFGS: 318 16:32:10 656.842366 8.727303 BFGS: 319 16:32:10 655.786265 8.707831 BFGS: 320 16:32:10 654.733373 8.688355 BFGS: 321 16:32:10 653.683687 8.668875 BFGS: 322 16:32:10 652.637203 8.649391 BFGS: 323 16:32:10 651.593921 8.629902 BFGS: 324 16:32:10 650.553838 8.610410 BFGS: 325 16:32:11 649.516955 8.590913 BFGS: 326 16:32:11 648.483271 8.571413 BFGS: 327 16:32:11 647.452785 8.551908 BFGS: 328 16:32:11 646.425499 8.532399 BFGS: 329 16:32:11 645.401412 8.512887 BFGS: 330 16:32:11 644.380525 8.493370 BFGS: 331 16:32:11 643.362839 8.473850 BFGS: 332 16:32:11 642.348354 8.454326 BFGS: 333 16:32:11 641.337066 8.434893 BFGS: 334 16:32:12 640.328633 8.416216 BFGS: 335 16:32:12 639.322867 8.397734 BFGS: 336 16:32:12 638.319893 8.379588 BFGS: 337 16:32:12 637.319784 8.361428 BFGS: 338 16:32:12 636.322537 8.343257 BFGS: 339 16:32:12 635.328153 8.325073 BFGS: 340 16:32:12 634.336633 8.306878 BFGS: 341 16:32:12 633.347978 8.288671 BFGS: 342 16:32:12 632.362192 8.270453 BFGS: 343 16:32:12 631.379275 8.252223 BFGS: 344 16:32:13 630.399231 8.233983 BFGS: 345 16:32:13 629.422061 8.215732 BFGS: 346 16:32:13 628.447767 8.197471 BFGS: 347 16:32:13 627.476351 8.179200 BFGS: 348 16:32:13 626.507815 8.160919 BFGS: 349 16:32:13 625.542159 8.142628 BFGS: 350 16:32:13 624.579384 8.124327 BFGS: 351 16:32:13 623.619489 8.106018 BFGS: 352 16:32:13 622.662475 8.087699 BFGS: 353 16:32:13 621.708340 8.069371 BFGS: 354 16:32:13 620.757083 8.051035 BFGS: 355 16:32:14 619.808702 8.032691 BFGS: 356 16:32:14 618.863193 8.014338 BFGS: 357 16:32:14 617.920554 7.995977 BFGS: 358 16:32:14 616.980710 7.978195 BFGS: 359 16:32:14 616.043491 7.960593 BFGS: 360 16:32:14 615.108885 7.942985 BFGS: 361 16:32:14 614.176887 7.925370 BFGS: 362 16:32:14 613.247493 7.907748 BFGS: 363 16:32:14 612.320697 7.890119 BFGS: 364 16:32:14 611.396495 7.872484 BFGS: 365 16:32:14 610.474883 7.854843 BFGS: 366 16:32:15 609.555853 7.837196 BFGS: 367 16:32:15 608.639390 7.819775 BFGS: 368 16:32:15 607.725448 7.802567 BFGS: 369 16:32:15 606.814028 7.785357 BFGS: 370 16:32:15 605.905120 7.768147 BFGS: 371 16:32:15 604.998658 7.751449 BFGS: 372 16:32:15 604.094357 7.735270 BFGS: 373 16:32:15 603.192211 7.719089 BFGS: 374 16:32:15 602.292212 7.702905 BFGS: 375 16:32:16 601.394356 7.686717 BFGS: 376 16:32:16 600.498635 7.670526 BFGS: 377 16:32:16 599.605044 7.654333 BFGS: 378 16:32:16 598.713579 7.638135 BFGS: 379 16:32:16 597.824233 7.621935 BFGS: 380 16:32:16 596.937001 7.605731 BFGS: 381 16:32:16 596.051879 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3.254344 BFGS: 790 16:32:47 255.229861 3.247429 BFGS: 791 16:32:47 254.744475 3.240521 BFGS: 792 16:32:47 254.260071 3.233619 BFGS: 793 16:32:47 253.776641 3.226724 BFGS: 794 16:32:47 253.294179 3.219835 BFGS: 795 16:32:47 252.812679 3.212952 BFGS: 796 16:32:47 252.332134 3.206076 BFGS: 797 16:32:47 251.852536 3.199206 BFGS: 798 16:32:48 251.373880 3.192342 BFGS: 799 16:32:48 250.896159 3.185484 BFGS: 800 16:32:48 250.419365 3.178632 BFGS: 801 16:32:48 249.943492 3.171787 BFGS: 802 16:32:48 249.468533 3.164947 BFGS: 803 16:32:48 248.994480 3.158113 BFGS: 804 16:32:48 248.521328 3.151286 BFGS: 805 16:32:48 248.049068 3.144464 BFGS: 806 16:32:48 247.577695 3.137648 BFGS: 807 16:32:48 247.107200 3.130838 BFGS: 808 16:32:48 246.637576 3.124034 BFGS: 809 16:32:49 246.168817 3.117236 BFGS: 810 16:32:49 245.700915 3.110443 BFGS: 811 16:32:49 245.233864 3.103656 BFGS: 812 16:32:49 244.767655 3.096874 BFGS: 813 16:32:49 244.302283 3.090098 BFGS: 814 16:32:49 243.837739 3.083328 BFGS: 815 16:32:49 243.374016 3.076563 BFGS: 816 16:32:49 242.911108 3.069803 BFGS: 817 16:32:49 242.449007 3.063049 BFGS: 818 16:32:49 241.987707 3.056299 BFGS: 819 16:32:49 241.527200 3.049555 BFGS: 820 16:32:50 241.067480 3.042816 BFGS: 821 16:32:50 240.608540 3.036082 BFGS: 822 16:32:50 240.150373 3.029352 BFGS: 823 16:32:50 239.692972 3.022628 BFGS: 824 16:32:50 239.236292 3.016260 BFGS: 825 16:32:50 238.780223 3.010131 BFGS: 826 16:32:50 238.324777 3.004004 BFGS: 827 16:32:50 237.869947 2.997878 BFGS: 828 16:32:50 237.415727 2.991754 BFGS: 829 16:32:50 236.962111 2.985630 BFGS: 830 16:32:50 236.509094 2.979507 BFGS: 831 16:32:51 236.056611 2.973826 BFGS: 832 16:32:51 235.604593 2.968264 BFGS: 833 16:32:51 235.153047 2.962705 BFGS: 834 16:32:51 234.701964 2.957148 BFGS: 835 16:32:51 234.251337 2.951594 BFGS: 836 16:32:51 233.801158 2.946041 BFGS: 837 16:32:51 233.351423 2.940490 BFGS: 838 16:32:51 232.902127 2.934940 BFGS: 839 16:32:51 232.453264 2.929391 BFGS: 840 16:32:51 232.004831 2.923842 BFGS: 841 16:32:51 231.556825 2.918294 BFGS: 842 16:32:51 231.109243 2.912746 BFGS: 843 16:32:52 230.662084 2.907197 BFGS: 844 16:32:52 230.215345 2.901648 BFGS: 845 16:32:52 229.769025 2.896098 BFGS: 846 16:32:52 229.323125 2.890547 BFGS: 847 16:32:52 228.877644 2.884995 BFGS: 848 16:32:52 228.432583 2.879442 BFGS: 849 16:32:52 227.987943 2.873886 BFGS: 850 16:32:52 227.543725 2.868330 BFGS: 851 16:32:52 227.099931 2.862771 BFGS: 852 16:32:52 226.656565 2.857209 BFGS: 853 16:32:52 226.213629 2.851646 BFGS: 854 16:32:53 225.771126 2.846079 BFGS: 855 16:32:53 225.329061 2.840511 BFGS: 856 16:32:53 224.887438 2.834939 BFGS: 857 16:32:53 224.446262 2.829364 BFGS: 858 16:32:53 224.005539 2.823786 BFGS: 859 16:32:53 223.565274 2.818204 BFGS: 860 16:32:53 223.125473 2.812619 BFGS: 861 16:32:53 222.686145 2.807031 BFGS: 862 16:32:53 222.247295 2.801439 BFGS: 863 16:32:53 221.808932 2.795843 BFGS: 864 16:32:53 221.371064 2.790243 BFGS: 865 16:32:54 220.933699 2.784639 BFGS: 866 16:32:54 220.496846 2.779031 BFGS: 867 16:32:54 220.060515 2.773418 BFGS: 868 16:32:54 219.624716 2.767801 BFGS: 869 16:32:54 219.189459 2.762180 BFGS: 870 16:32:54 218.754754 2.756555 BFGS: 871 16:32:54 218.320612 2.750925 BFGS: 872 16:32:54 217.887045 2.745290 BFGS: 873 16:32:54 217.454064 2.739651 BFGS: 874 16:32:54 217.021682 2.734007 BFGS: 875 16:32:54 216.589909 2.728358 BFGS: 876 16:32:55 216.158759 2.722704 BFGS: 877 16:32:55 215.728245 2.717046 BFGS: 878 16:32:55 215.298379 2.711383 BFGS: 879 16:32:55 214.869175 2.705716 BFGS: 880 16:32:55 214.440645 2.700043 BFGS: 881 16:32:55 214.012805 2.694366 BFGS: 882 16:32:55 213.585666 2.688684 BFGS: 883 16:32:55 213.159244 2.682997 BFGS: 884 16:32:55 212.733552 2.677306 BFGS: 885 16:32:55 212.308604 2.671610 BFGS: 886 16:32:55 211.884414 2.665909 BFGS: 887 16:32:56 211.460997 2.660204 BFGS: 888 16:32:56 211.038366 2.654494 BFGS: 889 16:32:56 210.616532 2.648898 BFGS: 890 16:32:56 210.195256 2.643926 BFGS: 891 16:32:56 209.774308 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16:32:58 198.954451 2.517281 BFGS: 918 16:32:58 198.544266 2.512758 BFGS: 919 16:32:58 198.134560 2.508588 BFGS: 920 16:32:58 197.725395 2.504412 BFGS: 921 16:32:58 197.316786 2.500231 BFGS: 922 16:32:58 196.908746 2.496044 BFGS: 923 16:32:58 196.501292 2.491852 BFGS: 924 16:32:58 196.094437 2.487654 BFGS: 925 16:32:58 195.688194 2.483450 BFGS: 926 16:32:58 195.282579 2.479240 BFGS: 927 16:32:58 194.877603 2.475026 BFGS: 928 16:32:58 194.473282 2.470805 BFGS: 929 16:32:58 194.069629 2.466654 BFGS: 930 16:32:59 193.666713 2.462732 BFGS: 931 16:32:59 193.264598 2.458974 BFGS: 932 16:32:59 192.863202 2.455591 BFGS: 933 16:32:59 192.462609 2.452204 BFGS: 934 16:32:59 192.062825 2.448812 BFGS: 935 16:32:59 191.663859 2.445416 BFGS: 936 16:32:59 191.265718 2.442014 BFGS: 937 16:32:59 190.868409 2.438608 BFGS: 938 16:32:59 190.471941 2.435197 BFGS: 939 16:32:59 190.076319 2.431781 BFGS: 940 16:32:59 189.681552 2.428360 BFGS: 941 16:32:59 189.287646 2.424934 BFGS: 942 16:32:59 188.894608 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16:34:04 0.443543 0.039308 BFGS: 2532 16:34:04 0.436886 0.039016 BFGS: 2533 16:34:04 0.430283 0.038724 BFGS: 2534 16:34:04 0.423736 0.038432 BFGS: 2535 16:34:04 0.417245 0.038140 BFGS: 2536 16:34:04 0.410809 0.037849 BFGS: 2537 16:34:04 0.404428 0.037558 BFGS: 2538 16:34:04 0.398102 0.037268 BFGS: 2539 16:34:04 0.391831 0.036977 BFGS: 2540 16:34:04 0.385615 0.036687 BFGS: 2541 16:34:04 0.379454 0.036397 BFGS: 2542 16:34:04 0.373348 0.036108 BFGS: 2543 16:34:04 0.367297 0.035819 BFGS: 2544 16:34:04 0.361300 0.035530 BFGS: 2545 16:34:04 0.355358 0.035241 BFGS: 2546 16:34:04 0.349470 0.034953 BFGS: 2547 16:34:04 0.343637 0.034665 BFGS: 2548 16:34:04 0.337858 0.034377 BFGS: 2549 16:34:04 0.332133 0.034090 BFGS: 2550 16:34:04 0.326462 0.033803 BFGS: 2551 16:34:04 0.320846 0.033516 BFGS: 2552 16:34:04 0.315283 0.033230 BFGS: 2553 16:34:04 0.309774 0.032943 BFGS: 2554 16:34:05 0.304319 0.032657 BFGS: 2555 16:34:05 0.298917 0.032372 BFGS: 2556 16:34:05 0.293569 0.032086 BFGS: 2557 16:34:05 0.288275 0.031801 BFGS: 2558 16:34:05 0.283034 0.031516 BFGS: 2559 16:34:05 0.277846 0.031232 BFGS: 2560 16:34:05 0.272712 0.030948 BFGS: 2561 16:34:05 0.267631 0.030664 BFGS: 2562 16:34:05 0.262603 0.030380 BFGS: 2563 16:34:05 0.257627 0.030096 BFGS: 2564 16:34:05 0.252705 0.029813 BFGS: 2565 16:34:05 0.247836 0.029530 BFGS: 2566 16:34:05 0.243019 0.029248 BFGS: 2567 16:34:05 0.238255 0.028966 BFGS: 2568 16:34:05 0.233543 0.028684 BFGS: 2569 16:34:05 0.228884 0.028402 BFGS: 2570 16:34:05 0.224277 0.028120 BFGS: 2571 16:34:05 0.219723 0.027839 BFGS: 2572 16:34:05 0.215221 0.027558 BFGS: 2573 16:34:05 0.210771 0.027277 BFGS: 2574 16:34:05 0.206373 0.026997 BFGS: 2575 16:34:05 0.202027 0.026717 BFGS: 2576 16:34:05 0.197732 0.026437 BFGS: 2577 16:34:06 0.193490 0.026157 BFGS: 2578 16:34:06 0.189299 0.025878 BFGS: 2579 16:34:06 0.185160 0.025599 BFGS: 2580 16:34:06 0.181072 0.025320 BFGS: 2581 16:34:06 0.177036 0.025042 BFGS: 2582 16:34:06 0.173051 0.024763 BFGS: 2583 16:34:06 0.169117 0.024485 BFGS: 2584 16:34:06 0.165234 0.024208 BFGS: 2585 16:34:06 0.161402 0.023930 BFGS: 2586 16:34:06 0.157622 0.023653 BFGS: 2587 16:34:06 0.153892 0.023376 BFGS: 2588 16:34:06 0.150213 0.023099 BFGS: 2589 16:34:06 0.146585 0.022822 BFGS: 2590 16:34:06 0.143007 0.022546 BFGS: 2591 16:34:06 0.139480 0.022270 BFGS: 2592 16:34:06 0.136003 0.021994 BFGS: 2593 16:34:06 0.132577 0.021719 BFGS: 2594 16:34:06 0.129201 0.021444 BFGS: 2595 16:34:06 0.125875 0.021169 BFGS: 2596 16:34:06 0.122599 0.020894 BFGS: 2597 16:34:06 0.119373 0.020619 BFGS: 2598 16:34:06 0.116196 0.020345 BFGS: 2599 16:34:06 0.113070 0.020071 BFGS: 2600 16:34:06 0.109993 0.019797 BFGS: 2601 16:34:06 0.106966 0.019524 BFGS: 2602 16:34:06 0.103988 0.019250 BFGS: 2603 16:34:06 0.101060 0.018977 BFGS: 2604 16:34:07 0.098181 0.018862 BFGS: 2605 16:34:07 0.095351 0.018897 BFGS: 2606 16:34:07 0.092571 0.018929 BFGS: 2607 16:34:07 0.089839 0.018960 BFGS: 2608 16:34:07 0.087156 0.018989 BFGS: 2609 16:34:07 0.084522 0.019016 BFGS: 2610 16:34:07 0.081937 0.019041 BFGS: 2611 16:34:07 0.079400 0.019064 BFGS: 2612 16:34:07 0.076912 0.019085 BFGS: 2613 16:34:07 0.074472 0.019104 BFGS: 2614 16:34:07 0.072081 0.019121 BFGS: 2615 16:34:07 0.069738 0.019135 BFGS: 2616 16:34:07 0.067442 0.019148 BFGS: 2617 16:34:07 0.065195 0.019158 BFGS: 2618 16:34:07 0.062996 0.019166 BFGS: 2619 16:34:07 0.060844 0.019172 BFGS: 2620 16:34:07 0.058740 0.019175 BFGS: 2621 16:34:07 0.056684 0.019177 BFGS: 2622 16:34:07 0.054675 0.019175 BFGS: 2623 16:34:07 0.052713 0.019172 BFGS: 2624 16:34:07 0.050798 0.019165 BFGS: 2625 16:34:07 0.048931 0.019157 BFGS: 2626 16:34:07 0.047110 0.019146 BFGS: 2627 16:34:07 0.045336 0.019132 BFGS: 2628 16:34:07 0.043609 0.019115 BFGS: 2629 16:34:07 0.041929 0.019096 BFGS: 2630 16:34:07 0.040294 0.019074 BFGS: 2631 16:34:08 0.038707 0.019049 BFGS: 2632 16:34:08 0.037165 0.019021 BFGS: 2633 16:34:08 0.035669 0.018991 BFGS: 2634 16:34:08 0.034219 0.018957 BFGS: 2635 16:34:08 0.032815 0.018920 BFGS: 2636 16:34:08 0.031456 0.018742 BFGS: 2637 16:34:08 0.030142 0.018562 BFGS: 2638 16:34:08 0.028874 0.018381 BFGS: 2639 16:34:08 0.027650 0.018198 BFGS: 2640 16:34:08 0.026470 0.018013 BFGS: 2641 16:34:08 0.025335 0.017826 BFGS: 2642 16:34:08 0.024245 0.017637 BFGS: 2643 16:34:08 0.023198 0.017446 BFGS: 2644 16:34:08 0.022195 0.017252 BFGS: 2645 16:34:08 0.021236 0.017057 BFGS: 2646 16:34:08 0.020319 0.016859 BFGS: 2647 16:34:08 0.019440 0.016931 BFGS: 2648 16:34:08 0.018601 0.017148 BFGS: 2649 16:34:08 0.017800 0.017372 BFGS: 2650 16:34:08 0.017037 0.017601 BFGS: 2651 16:34:08 0.016312 0.017834 BFGS: 2652 16:34:08 0.015624 0.018072 BFGS: 2653 16:34:08 0.014974 0.018313 BFGS: 2654 16:34:08 0.014362 0.018557 BFGS: 2655 16:34:08 0.013785 0.018803 BFGS: 2656 16:34:08 0.013246 0.019053 BFGS: 2657 16:34:08 0.012739 0.019351 BFGS: 2658 16:34:08 0.012263 0.019653 BFGS: 2659 16:34:08 0.011818 0.019958 BFGS: 2660 16:34:08 0.011394 0.019705 BFGS: 2661 16:34:08 0.010977 0.019340 BFGS: 2662 16:34:08 0.010567 0.018974 BFGS: 2663 16:34:08 0.010166 0.018608 BFGS: 2664 16:34:08 0.009772 0.018242 BFGS: 2665 16:34:08 0.009386 0.017877 BFGS: 2666 16:34:09 0.009008 0.017511 BFGS: 2667 16:34:09 0.008638 0.017145 BFGS: 2668 16:34:09 0.008275 0.016780 BFGS: 2669 16:34:09 0.007921 0.016414 BFGS: 2670 16:34:09 0.007574 0.016049 BFGS: 2671 16:34:09 0.007234 0.015684 BFGS: 2672 16:34:09 0.006903 0.015319 BFGS: 2673 16:34:09 0.006579 0.014953 BFGS: 2674 16:34:09 0.006263 0.014588 BFGS: 2675 16:34:09 0.005955 0.014223 BFGS: 2676 16:34:09 0.005655 0.013858 BFGS: 2677 16:34:09 0.005363 0.013493 BFGS: 2678 16:34:09 0.005078 0.013128 BFGS: 2679 16:34:09 0.004801 0.012764 BFGS: 2680 16:34:09 0.004532 0.012399 BFGS: 2681 16:34:09 0.004270 0.012034 BFGS: 2682 16:34:09 0.004017 0.011670 BFGS: 2683 16:34:09 0.003771 0.011305 BFGS: 2684 16:34:09 0.003533 0.010941 BFGS: 2685 16:34:09 0.003302 0.010577 BFGS: 2686 16:34:09 0.003080 0.010212 BFGS: 2687 16:34:09 0.002865 0.009848 BFGS: 2688 16:34:09 0.002658 0.009484 BFGS: 2689 16:34:09 0.002459 0.009120 BFGS: 2690 16:34:09 0.002268 0.008756 BFGS: 2691 16:34:09 0.002084 0.008392 BFGS: 2692 16:34:09 0.001908 0.008028 BFGS: 2693 16:34:09 0.001740 0.007665 BFGS: 2694 16:34:09 0.001580 0.007301 BFGS: 2695 16:34:09 0.001427 0.006938 BFGS: 2696 16:34:09 0.001282 0.006574 BFGS: 2697 16:34:09 0.001145 0.006211 BFGS: 2698 16:34:09 0.001016 0.005848 BFGS: 2699 16:34:09 0.000894 0.005484 BFGS: 2700 16:34:10 0.000781 0.005121 BFGS: 2701 16:34:10 0.000675 0.004759 BFGS: 2702 16:34:10 0.000576 0.004396 BFGS: 2703 16:34:10 0.000486 0.004033 BFGS: 2704 16:34:10 0.000403 0.003671 BFGS: 2705 16:34:10 0.000328 0.003309 BFGS: 2706 16:34:10 0.000261 0.002947 BFGS: 2707 16:34:10 0.000201 0.002585 BFGS: 2708 16:34:10 0.000150 0.002223 BFGS: 2709 16:34:10 0.000106 0.001863 BFGS: 2710 16:34:10 0.000070 0.001503 BFGS: 2711 16:34:10 0.000041 0.001144 BFGS: 2712 16:34:10 0.000021 0.000905 BFGS: 2713 16:34:10 0.000008 0.000700 BFGS: 2714 16:34:10 0.000001 0.000316 BFGS: 2715 16:34:10 0.000000 0.000030 BFGS: 2716 16:34:10 0.000000 0.000000 Minimization converged after 2716 steps. Maximum force component: 8.667862235354134e-10 eV/Angstrom Maximum stress component: 1.7243527490687394e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.23405056e-32 2.23407874e-32 2.20839967e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.76822903e-01 2.76822903e-01 2.76822903e-01] [7.23177097e-01 7.23177097e-01 2.76822903e-01] [7.23177097e-01 2.76822903e-01 7.23177097e-01] [2.76822903e-01 7.23177097e-01 7.23177097e-01] [7.76822903e-01 7.76822903e-01 7.76822903e-01] [2.23177097e-01 2.23177097e-01 7.76822903e-01] [2.23177097e-01 7.76822903e-01 2.23177097e-01] [7.76822903e-01 2.23177097e-01 2.23177097e-01] [1.25264139e-01 1.25264139e-01 5.00090188e-01] [8.74735861e-01 8.74735861e-01 5.00090188e-01] [8.74735861e-01 1.25264139e-01 4.99909812e-01] [1.25264139e-01 8.74735861e-01 4.99909812e-01] [5.00090188e-01 1.25264139e-01 1.25264139e-01] [5.00090188e-01 8.74735861e-01 8.74735861e-01] [4.99909812e-01 8.74735861e-01 1.25264139e-01] [4.99909812e-01 1.25264139e-01 8.74735861e-01] [1.25264139e-01 5.00090188e-01 1.25264139e-01] [8.74735861e-01 5.00090188e-01 8.74735861e-01] [1.25264139e-01 4.99909812e-01 8.74735861e-01] [8.74735861e-01 4.99909812e-01 1.25264139e-01] [6.25264139e-01 6.25264139e-01 9.01880809e-05] [3.74735861e-01 3.74735861e-01 9.01880809e-05] [3.74735861e-01 6.25264139e-01 9.99909812e-01] [6.25264139e-01 3.74735861e-01 9.99909812e-01] [9.01880809e-05 6.25264139e-01 6.25264139e-01] [9.01880809e-05 3.74735861e-01 3.74735861e-01] [9.99909812e-01 3.74735861e-01 6.25264139e-01] [9.99909812e-01 6.25264139e-01 3.74735861e-01] [6.25264139e-01 9.01880809e-05 6.25264139e-01] [3.74735861e-01 9.01880809e-05 3.74735861e-01] [6.25264139e-01 9.99909812e-01 3.74735861e-01] [3.74735861e-01 9.99909812e-01 6.25264139e-01] [3.20176441e-01 9.99836305e-01 8.40925287e-01] [6.79823559e-01 1.63695357e-04 8.40925287e-01] [6.79823559e-01 9.99836305e-01 1.59074713e-01] [3.20176441e-01 1.63695357e-04 1.59074713e-01] [8.40925287e-01 3.20176441e-01 9.99836305e-01] [8.40925287e-01 6.79823559e-01 1.63695357e-04] [1.59074713e-01 6.79823559e-01 9.99836305e-01] [1.59074713e-01 3.20176441e-01 1.63695357e-04] [9.99836305e-01 8.40925287e-01 3.20176441e-01] [1.63695357e-04 8.40925287e-01 6.79823559e-01] [9.99836305e-01 1.59074713e-01 6.79823559e-01] [1.63695357e-04 1.59074713e-01 3.20176441e-01] [9.99836305e-01 3.20176441e-01 8.40925287e-01] [1.63695357e-04 6.79823559e-01 8.40925287e-01] [9.99836305e-01 6.79823559e-01 1.59074713e-01] [1.63695357e-04 3.20176441e-01 1.59074713e-01] [3.20176441e-01 8.40925287e-01 9.99836305e-01] [6.79823559e-01 8.40925287e-01 1.63695357e-04] [6.79823559e-01 1.59074713e-01 9.99836305e-01] [3.20176441e-01 1.59074713e-01 1.63695357e-04] [8.40925287e-01 9.99836305e-01 3.20176441e-01] [8.40925287e-01 1.63695357e-04 6.79823559e-01] [1.59074713e-01 9.99836305e-01 6.79823559e-01] [1.59074713e-01 1.63695357e-04 3.20176441e-01] [8.20176441e-01 4.99836305e-01 3.40925287e-01] [1.79823559e-01 5.00163695e-01 3.40925287e-01] [1.79823559e-01 4.99836305e-01 6.59074713e-01] [8.20176441e-01 5.00163695e-01 6.59074713e-01] [3.40925287e-01 8.20176441e-01 4.99836305e-01] [3.40925287e-01 1.79823559e-01 5.00163695e-01] [6.59074713e-01 1.79823559e-01 4.99836305e-01] [6.59074713e-01 8.20176441e-01 5.00163695e-01] [4.99836305e-01 3.40925287e-01 8.20176441e-01] [5.00163695e-01 3.40925287e-01 1.79823559e-01] [4.99836305e-01 6.59074713e-01 1.79823559e-01] [5.00163695e-01 6.59074713e-01 8.20176441e-01] [4.99836305e-01 8.20176441e-01 3.40925287e-01] [5.00163695e-01 1.79823559e-01 3.40925287e-01] [4.99836305e-01 1.79823559e-01 6.59074713e-01] [5.00163695e-01 8.20176441e-01 6.59074713e-01] [8.20176441e-01 3.40925287e-01 4.99836305e-01] [1.79823559e-01 3.40925287e-01 5.00163695e-01] [1.79823559e-01 6.59074713e-01 4.99836305e-01] [8.20176441e-01 6.59074713e-01 5.00163695e-01] [3.40925287e-01 4.99836305e-01 8.20176441e-01] [3.40925287e-01 5.00163695e-01 1.79823559e-01] [6.59074713e-01 4.99836305e-01 1.79823559e-01] [6.59074713e-01 5.00163695e-01 8.20176441e-01]] cellpar = Cell([[33.14908479911754, 1.080944937512532e-31, 7.142472227506238e-32], [-8.553528662323234e-32, 33.14908479911754, 6.217673264206612e-17], [-6.973574576910116e-32, 6.217673264206633e-17, 33.14908479911754]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.19907601e-10 2.19907601e-10 8.66786224e-10] [-2.19907601e-10 -2.19907601e-10 8.66786224e-10] [-2.19907601e-10 2.19907601e-10 -8.66786224e-10] [ 2.19907601e-10 -2.19907601e-10 -8.66786224e-10] [ 8.66786224e-10 2.19907601e-10 2.19907601e-10] [ 8.66786224e-10 -2.19907601e-10 -2.19907601e-10] [-8.66786224e-10 -2.19907601e-10 2.19907601e-10] [-8.66786224e-10 2.19907601e-10 -2.19907601e-10] [ 2.19907601e-10 8.66786224e-10 2.19907601e-10] [-2.19907601e-10 8.66786224e-10 -2.19907601e-10] [ 2.19907601e-10 -8.66786224e-10 -2.19907601e-10] [-2.19907601e-10 -8.66786224e-10 2.19907601e-10] [ 2.19907601e-10 2.19907601e-10 8.66786224e-10] [-2.19907601e-10 -2.19907601e-10 8.66786224e-10] [-2.19907601e-10 2.19907601e-10 -8.66786224e-10] [ 2.19907601e-10 -2.19907601e-10 -8.66786224e-10] [ 8.66786224e-10 2.19907601e-10 2.19907601e-10] [ 8.66786224e-10 -2.19907601e-10 -2.19907601e-10] [-8.66786224e-10 -2.19907601e-10 2.19907601e-10] [-8.66786224e-10 2.19907601e-10 -2.19907601e-10] [ 2.19907601e-10 8.66786224e-10 2.19907601e-10] [-2.19907601e-10 8.66786224e-10 -2.19907601e-10] [ 2.19907601e-10 -8.66786224e-10 -2.19907601e-10] [-2.19907601e-10 -8.66786224e-10 2.19907601e-10] [-4.33393112e-10 3.01353684e-10 -8.14460829e-11] [ 4.33393112e-10 -3.01353684e-10 -8.14460829e-11] [ 4.33393112e-10 3.01353684e-10 8.14460829e-11] [-4.33393112e-10 -3.01353684e-10 8.14460829e-11] [-8.14460829e-11 -4.33393112e-10 3.01353684e-10] [-8.14460829e-11 4.33393112e-10 -3.01353684e-10] [ 8.14460829e-11 4.33393112e-10 3.01353684e-10] [ 8.14460829e-11 -4.33393112e-10 -3.01353684e-10] [ 3.01353684e-10 -8.14460829e-11 -4.33393112e-10] [-3.01353684e-10 -8.14460829e-11 4.33393112e-10] [ 3.01353684e-10 8.14460829e-11 4.33393112e-10] [-3.01353684e-10 8.14460829e-11 -4.33393112e-10] [ 3.01353684e-10 -4.33393112e-10 -8.14460829e-11] [-3.01353684e-10 4.33393112e-10 -8.14460829e-11] [ 3.01353684e-10 4.33393112e-10 8.14460829e-11] [-3.01353684e-10 -4.33393112e-10 8.14460829e-11] [-4.33393112e-10 -8.14460829e-11 3.01353684e-10] [ 4.33393112e-10 -8.14460829e-11 -3.01353684e-10] [ 4.33393112e-10 8.14460829e-11 3.01353684e-10] [-4.33393112e-10 8.14460829e-11 -3.01353684e-10] [-8.14460829e-11 3.01353684e-10 -4.33393112e-10] [-8.14460829e-11 -3.01353684e-10 4.33393112e-10] [ 8.14460829e-11 3.01353684e-10 4.33393112e-10] [ 8.14460829e-11 -3.01353684e-10 -4.33393112e-10] [-4.33393112e-10 3.01353684e-10 -8.14460829e-11] [ 4.33393112e-10 -3.01353684e-10 -8.14460829e-11] [ 4.33393112e-10 3.01353684e-10 8.14460829e-11] [-4.33393112e-10 -3.01353684e-10 8.14460829e-11] [-8.14460829e-11 -4.33393112e-10 3.01353684e-10] [-8.14460829e-11 4.33393112e-10 -3.01353684e-10] [ 8.14460829e-11 4.33393112e-10 3.01353684e-10] [ 8.14460829e-11 -4.33393112e-10 -3.01353684e-10] [ 3.01353684e-10 -8.14460829e-11 -4.33393112e-10] [-3.01353684e-10 -8.14460829e-11 4.33393112e-10] [ 3.01353684e-10 8.14460829e-11 4.33393112e-10] [-3.01353684e-10 8.14460829e-11 -4.33393112e-10] [ 3.01353684e-10 -4.33393112e-10 -8.14460829e-11] [-3.01353684e-10 4.33393112e-10 -8.14460829e-11] [ 3.01353684e-10 4.33393112e-10 8.14460829e-11] [-3.01353684e-10 -4.33393112e-10 8.14460829e-11] [-4.33393112e-10 -8.14460829e-11 3.01353684e-10] [ 4.33393112e-10 -8.14460829e-11 -3.01353684e-10] [ 4.33393112e-10 8.14460829e-11 3.01353684e-10] [-4.33393112e-10 8.14460829e-11 -3.01353684e-10] [-8.14460829e-11 3.01353684e-10 -4.33393112e-10] [-8.14460829e-11 -3.01353684e-10 4.33393112e-10] [ 8.14460829e-11 3.01353684e-10 4.33393112e-10] [ 8.14460829e-11 -3.01353684e-10 -4.33393112e-10]] stress = [-1.72435275e-12 -1.72435275e-12 -1.72435275e-12 -8.27788410e-29 -7.47801127e-36 -7.38096413e-53] energy per atom = 0.0 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0