element(s): ['Ca', 'O', 'Si'] AFLOW prototype label: AB3C_mC120_15_c3ef_9f_3f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'y3', 'y4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.9082', '1.735358', '3.0234214', '108.6507', '0.40655578', '0.078627508', '0.75590335', '0.23683671', '0.91400252', '8.2178727e-05', '0.56889531', '0.96841358', '0.37484754', '0.23610187', '0.082546011', '0.37631899', '0.14418434', '0.7646386', '0.05251622', '0.20231456', '0.89935818', '0.30638954', '0.57221105', '0.19244397', '0.37384806', '0.1064571', '0.079799042', '0.056433313', '0.26039576', '0.077687961', '0.20195344', '0.29228968', '0.76203915', '0.19736748', '0.35395104', '0.90435927', '0.45189388', '0.33211242', '0.21099019', '0.37504687', '0.28501838', '0.079574951', '0.12787147', '0.3298942', '0.95267044', '0.37779713'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.65655578 0.25 ] [0. 0.32862751 0.25 ] [0. 0.00590335 0.25 ] [0.51324547 0.16400252 0.49991782] [0.55595223 0.21841358 0.12515246] [0.39021712 0.83254601 0.12368101] [0.65833188 0.0146386 0.44748378] [0.85407498 0.14935818 0.19361046] [0.05163701 0.94244397 0.12615194] [0.19997621 0.82979904 0.44356669] [0.19155768 0.82768796 0.29804656] [0.6550778 0.01203915 0.30263252] [0.84794284 0.15435927 0.04810612] [0.29293445 0.96099019 0.12495313] [0.09285309 0.82957495 0.37212853] [0.79790293 0.20267044 0.12220287]] spacegroup = 15 cell = [[6.9082, 0, 0], [0, 11.9882, 0], [0.22876416524703, 0, 19.789577806681]] ========================================= Step Time Energy fmax BFGS: 0 18:00:30 -553.731437 42.387908 BFGS: 1 18:00:30 -628.746192 16.969283 BFGS: 2 18:00:32 -659.795977 15.083785 BFGS: 3 18:00:33 -677.127375 20.498851 BFGS: 4 18:00:34 -694.777554 12.416595 BFGS: 5 18:00:34 -707.467172 9.674951 BFGS: 6 18:00:34 -715.079564 8.494075 BFGS: 7 18:00:35 -719.718998 4.914534 BFGS: 8 18:00:35 -722.486087 3.963265 BFGS: 9 18:00:36 -724.937488 3.762530 BFGS: 10 18:00:37 -727.336669 4.027896 BFGS: 11 18:00:38 -729.751640 4.245332 BFGS: 12 18:00:38 -732.201307 4.431313 BFGS: 13 18:00:40 -734.688459 4.598208 BFGS: 14 18:00:42 -737.185086 4.752871 BFGS: 15 18:00:42 -739.685938 5.058358 BFGS: 16 18:00:43 -742.180043 5.393866 BFGS: 17 18:00:43 -744.652346 5.703731 BFGS: 18 18:00:43 -747.083742 5.990531 BFGS: 19 18:00:43 -749.451476 6.234189 BFGS: 20 18:00:44 -751.730842 6.413239 BFGS: 21 18:00:44 -753.888898 6.523564 BFGS: 22 18:00:44 -755.891940 6.554213 BFGS: 23 18:00:45 -757.714695 6.503264 BFGS: 24 18:00:46 -759.343701 6.382532 BFGS: 25 18:00:47 -760.783086 6.216465 BFGS: 26 18:00:48 -762.050764 6.028567 BFGS: 27 18:00:49 -763.174051 5.838056 BFGS: 28 18:00:50 -764.181018 5.723742 BFGS: 29 18:00:51 -765.096134 5.715299 BFGS: 30 18:00:51 -765.937713 5.702272 BFGS: 31 18:00:51 -766.720478 5.686576 BFGS: 32 18:00:52 -767.455089 5.668621 BFGS: 33 18:00:52 -768.149793 5.649270 BFGS: 34 18:00:52 -768.810980 5.628505 BFGS: 35 18:00:52 -769.443784 5.606877 BFGS: 36 18:00:52 -770.052387 5.584108 BFGS: 37 18:00:53 -770.640076 5.561391 BFGS: 38 18:00:53 -771.209948 5.537611 BFGS: 39 18:00:53 -771.764173 5.514285 BFGS: 40 18:00:54 -772.304972 5.490245 BFGS: 41 18:00:54 -772.833965 5.466434 BFGS: 42 18:00:54 -773.352881 5.442591 BFGS: 43 18:00:55 -773.863069 5.419243 BFGS: 44 18:00:56 -774.366006 5.395656 BFGS: 45 18:00:56 -774.862604 5.372445 BFGS: 46 18:00:57 -775.353738 5.349485 BFGS: 47 18:00:58 -775.840516 5.327245 BFGS: 48 18:00:59 -776.323555 5.305085 BFGS: 49 18:00:59 -776.803721 5.283317 BFGS: 50 18:01:00 -777.281297 5.262337 BFGS: 51 18:01:01 -777.757331 5.241411 BFGS: 52 18:01:01 -778.231947 5.221123 BFGS: 53 18:01:02 -778.706232 5.201194 BFGS: 54 18:01:02 -779.180298 5.181857 BFGS: 55 18:01:03 -779.654984 5.162949 BFGS: 56 18:01:03 -780.130612 5.144579 BFGS: 57 18:01:04 -780.607656 5.126633 BFGS: 58 18:01:04 -781.086449 5.109509 BFGS: 59 18:01:05 -781.567093 5.092787 BFGS: 60 18:01:06 -782.048288 5.075642 BFGS: 61 18:01:07 -782.530643 5.058533 BFGS: 62 18:01:08 -783.015234 5.041530 BFGS: 63 18:01:08 -783.503187 5.024517 BFGS: 64 18:01:09 -783.995576 5.007618 BFGS: 65 18:01:09 -784.493892 4.990624 BFGS: 66 18:01:11 -784.999596 4.973842 BFGS: 67 18:01:11 -785.515096 4.956720 BFGS: 68 18:01:12 -786.043079 4.940277 BFGS: 69 18:01:12 -786.588248 4.922656 BFGS: 70 18:01:13 -787.120124 4.900115 BFGS: 71 18:01:14 -787.706608 4.883527 BFGS: 72 18:01:15 -788.316640 4.867124 BFGS: 73 18:01:15 -788.972132 4.850848 BFGS: 74 18:01:16 -789.689062 4.835175 BFGS: 75 18:01:16 -790.501641 4.819979 BFGS: 76 18:01:17 -791.469978 4.808603 BFGS: 77 18:01:17 -792.702031 4.877261 BFGS: 78 18:01:18 -794.348221 5.289735 BFGS: 79 18:01:18 -796.539311 6.292535 BFGS: 80 18:01:19 -799.461244 7.779079 BFGS: 81 18:01:20 -803.378385 9.445615 BFGS: 82 18:01:20 -807.619675 9.134767 BFGS: 83 18:01:21 -810.428844 5.354295 BFGS: 84 18:01:21 -811.138769 5.408781 BFGS: 85 18:01:22 -811.856357 5.469062 BFGS: 86 18:01:23 -812.576845 5.531344 BFGS: 87 18:01:24 -813.353958 5.601102 BFGS: 88 18:01:26 -814.237368 5.657691 BFGS: 89 18:01:27 -815.128625 5.727266 BFGS: 90 18:01:27 -816.155035 5.838706 BFGS: 91 18:01:27 -817.268604 5.926544 BFGS: 92 18:01:28 -818.530099 6.056097 BFGS: 93 18:01:29 -819.956730 6.165147 BFGS: 94 18:01:30 -821.336814 6.294904 BFGS: 95 18:01:30 -823.135168 6.433045 BFGS: 96 18:01:31 -825.301599 6.613098 BFGS: 97 18:01:31 -827.966684 6.800063 BFGS: 98 18:01:32 -831.382796 7.010020 BFGS: 99 18:01:33 -835.945589 7.239668 BFGS: 100 18:01:33 -841.260949 7.944720 BFGS: 101 18:01:34 -847.151726 9.596046 BFGS: 102 18:01:34 -853.176574 8.500726 BFGS: 103 18:01:35 -858.243761 7.832595 BFGS: 104 18:01:35 -860.892665 7.922391 BFGS: 105 18:01:36 -863.582212 8.052773 BFGS: 106 18:01:36 -866.232227 10.677888 BFGS: 107 18:01:37 -868.670795 13.566457 BFGS: 108 18:01:37 -870.709634 16.572682 BFGS: 109 18:01:37 -872.340692 18.508082 BFGS: 110 18:01:38 -873.785701 19.895148 BFGS: 111 18:01:38 -875.204481 20.871579 BFGS: 112 18:01:39 -876.612145 19.250051 BFGS: 113 18:01:39 -878.142817 18.942706 BFGS: 114 18:01:40 -879.693547 18.599212 BFGS: 115 18:01:40 -881.209278 18.347828 BFGS: 116 18:01:41 -882.696937 18.067823 BFGS: 117 18:01:41 -884.179089 17.652054 BFGS: 118 18:01:42 -885.671499 17.105618 BFGS: 119 18:01:43 -887.179601 16.404629 BFGS: 120 18:01:44 -888.714601 15.561301 BFGS: 121 18:01:45 -890.284040 14.564055 BFGS: 122 18:01:46 -891.895069 13.451519 BFGS: 123 18:01:46 -893.547530 12.235726 BFGS: 124 18:01:47 -895.238939 11.031963 BFGS: 125 18:01:47 -896.963822 9.890135 BFGS: 126 18:01:48 -898.732814 8.872234 BFGS: 127 18:01:49 -900.566002 7.932294 BFGS: 128 18:01:50 -902.485555 7.436993 BFGS: 129 18:01:51 -904.510860 7.363140 BFGS: 130 18:01:51 -906.666327 7.382789 BFGS: 131 18:01:52 -908.959405 7.532203 BFGS: 132 18:01:53 -911.330029 7.765183 BFGS: 133 18:01:53 -913.890248 8.007188 BFGS: 134 18:01:54 -916.694926 8.486510 BFGS: 135 18:01:55 -919.549577 8.468564 BFGS: 136 18:01:55 -922.116175 8.738121 BFGS: 137 18:01:56 -924.409516 8.799609 BFGS: 138 18:01:57 -926.529929 9.002141 BFGS: 139 18:01:57 -928.608683 9.714308 BFGS: 140 18:01:58 -930.832343 9.668065 BFGS: 141 18:01:58 -933.189733 9.657556 BFGS: 142 18:01:59 -935.696085 9.909420 BFGS: 143 18:02:00 -938.381273 10.165814 BFGS: 144 18:02:00 -941.274691 10.432861 BFGS: 145 18:02:01 -944.400698 10.705366 BFGS: 146 18:02:01 -947.782896 10.990159 BFGS: 147 18:02:01 -951.432017 11.279211 BFGS: 148 18:02:02 -955.348966 11.568292 BFGS: 149 18:02:02 -959.559301 12.114562 BFGS: 150 18:02:03 -964.020582 12.619471 BFGS: 151 18:02:03 -968.688465 13.013701 BFGS: 152 18:02:05 -973.456590 13.232130 BFGS: 153 18:02:05 -978.120236 13.200017 BFGS: 154 18:02:06 -982.692867 12.874034 BFGS: 155 18:02:06 -987.476256 12.674806 BFGS: 156 18:02:07 -992.704786 12.537184 BFGS: 157 18:02:07 -998.508874 12.330966 BFGS: 158 18:02:08 -1003.947160 12.179720 BFGS: 159 18:02:08 -1008.967561 12.138464 BFGS: 160 18:02:09 -1013.672804 12.234133 BFGS: 161 18:02:09 -1017.902882 12.490129 BFGS: 162 18:02:10 -1021.167407 12.909563 BFGS: 163 18:02:11 -1026.346828 13.218701 BFGS: 164 18:02:11 -1031.004316 13.776630 BFGS: 165 18:02:12 -1035.861879 14.417564 BFGS: 166 18:02:13 -1040.652011 15.199030 BFGS: 167 18:02:13 -1045.234139 16.271334 BFGS: 168 18:02:14 -1049.458503 17.659901 BFGS: 169 18:02:15 -1053.419565 18.912845 BFGS: 170 18:02:16 -1057.218750 20.823187 BFGS: 171 18:02:17 -1060.973035 22.859952 BFGS: 172 18:02:18 -1064.680424 24.835596 BFGS: 173 18:02:18 -1068.441889 26.920076 BFGS: 174 18:02:19 -1072.141452 28.794333 BFGS: 175 18:02:20 -1075.927400 30.860854 BFGS: 176 18:02:21 -1079.604502 32.640136 BFGS: 177 18:02:21 -1083.347795 34.607498 BFGS: 178 18:02:22 -1086.921269 36.214035 BFGS: 179 18:02:23 -1090.557819 38.010389 BFGS: 180 18:02:23 -1093.924170 39.317292 BFGS: 181 18:02:24 -1097.426658 40.922248 BFGS: 182 18:02:24 -1100.540809 41.893445 BFGS: 183 18:02:25 -1103.773081 43.075701 BFGS: 184 18:02:26 -1106.707216 43.826117 BFGS: 185 18:02:26 -1109.598816 44.524192 BFGS: 186 18:02:27 -1112.346927 45.001725 BFGS: 187 18:02:29 -1114.986312 45.416649 BFGS: 188 18:02:30 -1117.591175 45.643295 BFGS: 189 18:02:31 -1120.104185 45.902739 BFGS: 190 18:02:31 -1122.618797 45.995980 BFGS: 191 18:02:32 -1125.100128 46.121020 BFGS: 192 18:02:33 -1127.593291 46.140426 BFGS: 193 18:02:33 -1130.085141 46.139366 BFGS: 194 18:02:34 -1132.594616 46.058284 BFGS: 195 18:02:35 -1135.108168 46.019692 BFGS: 196 18:02:36 -1137.644038 46.298891 BFGS: 197 18:02:36 -1140.184802 46.561819 BFGS: 198 18:02:37 -1142.755551 46.781208 BFGS: 199 18:02:38 -1145.326397 47.001328 BFGS: 200 18:02:38 -1147.928454 47.148952 BFGS: 201 18:02:39 -1150.525770 47.320577 BFGS: 202 18:02:40 -1153.154411 47.415059 BFGS: 203 18:02:41 -1155.785147 47.535215 BFGS: 204 18:02:42 -1158.442269 47.591146 BFGS: 205 18:02:43 -1161.109949 47.675739 BFGS: 206 18:02:43 -1163.804555 47.707084 BFGS: 207 18:02:43 -1166.503382 47.776117 BFGS: 208 18:02:44 -1169.228512 47.798506 BFGS: 209 18:02:44 -1171.947144 47.885578 BFGS: 210 18:02:45 -1174.702539 47.912517 BFGS: 211 18:02:46 -1177.430079 48.022110 BFGS: 212 18:02:46 -1180.195912 48.078570 BFGS: 213 18:02:47 -1182.929508 48.175812 BFGS: 214 18:02:48 -1185.673553 48.343117 BFGS: 215 18:02:48 -1188.387891 48.564903 BFGS: 216 18:02:49 -1191.089605 48.872368 BFGS: 217 18:02:50 -1193.755774 49.083769 BFGS: 218 18:02:50 -1196.386608 49.404726 BFGS: 219 18:02:50 -1198.978992 49.610931 BFGS: 220 18:02:51 -1201.523439 49.890106 BFGS: 221 18:02:51 -1204.022571 50.096815 BFGS: 222 18:02:51 -1206.485552 50.318929 BFGS: 223 18:02:52 -1208.890216 50.492439 BFGS: 224 18:02:53 -1211.274502 50.684885 BFGS: 225 18:02:54 -1213.592336 50.773806 BFGS: 226 18:02:55 -1215.887537 50.931370 BFGS: 227 18:02:55 -1218.121825 50.909582 BFGS: 228 18:02:56 -1220.329327 50.968819 BFGS: 229 18:02:56 -1222.497283 50.836308 BFGS: 230 18:02:57 -1224.656081 50.736784 BFGS: 231 18:02:58 -1226.807353 50.495445 BFGS: 232 18:02:58 -1228.977428 50.283580 BFGS: 233 18:02:59 -1231.139776 49.969659 BFGS: 234 18:03:00 -1233.327655 49.728265 BFGS: 235 18:03:00 -1235.468838 49.392241 BFGS: 236 18:03:01 -1237.613598 49.141411 BFGS: 237 18:03:01 -1239.689253 48.863651 BFGS: 238 18:03:01 -1241.733087 48.639779 BFGS: 239 18:03:01 -1243.721672 48.437221 BFGS: 240 18:03:01 -1245.681246 48.261834 BFGS: 241 18:03:01 -1247.612631 48.110725 BFGS: 242 18:03:02 -1249.528994 47.968001 BFGS: 243 18:03:02 -1251.434810 47.831526 BFGS: 244 18:03:03 -1253.333931 47.686385 BFGS: 245 18:03:04 -1255.227991 47.535982 BFGS: 246 18:03:05 -1257.116457 47.368244 BFGS: 247 18:03:06 -1259.000188 47.191949 BFGS: 248 18:03:07 -1260.877485 46.991535 BFGS: 249 18:03:07 -1262.750751 46.790907 BFGS: 250 18:03:07 -1264.615761 46.556508 BFGS: 251 18:03:07 -1266.479281 46.339128 BFGS: 252 18:03:08 -1268.333799 46.072067 BFGS: 253 18:03:08 -1270.191819 45.845771 BFGS: 254 18:03:08 -1272.041314 45.557522 BFGS: 255 18:03:08 -1273.898067 45.314638 BFGS: 256 18:03:09 -1275.751635 45.018823 BFGS: 257 18:03:09 -1277.616268 44.761889 BFGS: 258 18:03:09 -1279.485173 44.470053 BFGS: 259 18:03:10 -1281.368841 44.201301 BFGS: 260 18:03:10 -1283.260743 43.909615 BFGS: 261 18:03:11 -1285.173057 43.641247 BFGS: 262 18:03:11 -1287.095365 43.350354 BFGS: 263 18:03:12 -1289.042329 43.073827 BFGS: 264 18:03:12 -1291.002731 42.793359 BFGS: 265 18:03:12 -1292.982688 42.507187 BFGS: 266 18:03:13 -1294.973180 42.219151 BFGS: 267 18:03:13 -1297.067723 41.912216 BFGS: 268 18:03:13 -1299.332181 41.676905 BFGS: 269 18:03:14 -1302.018154 42.092436 BFGS: 270 18:03:14 -1304.708908 42.465426 BFGS: 271 18:03:15 -1307.492278 42.814995 BFGS: 272 18:03:15 -1311.096303 43.463431 BFGS: 273 18:03:16 -1315.457976 43.480628 BFGS: 274 18:03:16 -1320.026320 44.254357 BFGS: 275 18:03:17 -1325.096545 42.967703 BFGS: 276 18:03:17 -1329.880217 41.271628 BFGS: 277 18:03:17 -1334.449061 42.413657 BFGS: 278 18:03:17 -1338.944863 43.182855 BFGS: 279 18:03:17 -1342.605823 44.446080 BFGS: 280 18:03:17 -1346.455058 43.394678 BFGS: 281 18:03:18 -1350.301054 42.327075 BFGS: 282 18:03:19 -1354.149285 41.274675 BFGS: 283 18:03:19 -1357.956393 40.233400 BFGS: 284 18:03:20 -1361.710262 39.243186 BFGS: 285 18:03:20 -1365.392579 38.273711 BFGS: 286 18:03:21 -1368.980238 37.383931 BFGS: 287 18:03:22 -1372.484943 36.491524 BFGS: 288 18:03:22 -1375.870019 35.725854 BFGS: 289 18:03:23 -1379.190742 34.881839 BFGS: 290 18:03:23 -1382.382560 34.349623 BFGS: 291 18:03:24 -1385.549768 34.336902 BFGS: 292 18:03:25 -1388.618862 34.497255 BFGS: 293 18:03:25 -1391.686415 34.511767 BFGS: 294 18:03:26 -1394.741501 34.528126 BFGS: 295 18:03:26 -1398.055204 34.538106 BFGS: 296 18:03:27 -1401.880058 34.621622 BFGS: 297 18:03:27 -1406.194525 34.970950 BFGS: 298 18:03:27 -1410.442113 35.569317 BFGS: 299 18:03:28 -1414.270757 35.296151 BFGS: 300 18:03:28 -1417.852309 35.159239 BFGS: 301 18:03:28 -1421.135684 34.884613 BFGS: 302 18:03:29 -1424.223260 34.489111 BFGS: 303 18:03:30 -1427.153107 34.277434 BFGS: 304 18:03:31 -1429.938064 33.796366 BFGS: 305 18:03:31 -1432.651378 33.525367 BFGS: 306 18:03:31 -1435.300169 33.078395 BFGS: 307 18:03:32 -1437.924940 32.732218 BFGS: 308 18:03:32 -1440.529874 32.306599 BFGS: 309 18:03:32 -1443.153595 31.899084 BFGS: 310 18:03:33 -1445.792769 31.466022 BFGS: 311 18:03:34 -1448.454047 31.008347 BFGS: 312 18:03:35 -1451.151351 30.541048 BFGS: 313 18:03:36 -1453.866814 30.033262 BFGS: 314 18:03:36 -1456.637275 29.516155 BFGS: 315 18:03:37 -1459.439278 29.140087 BFGS: 316 18:03:38 -1462.325981 29.277583 BFGS: 317 18:03:38 -1465.277228 29.484753 BFGS: 318 18:03:38 -1468.305274 29.656351 BFGS: 319 18:03:39 -1471.246438 29.906809 BFGS: 320 18:03:40 -1473.974087 30.128268 BFGS: 321 18:03:40 -1476.408184 30.345801 BFGS: 322 18:03:41 -1478.528149 30.437287 BFGS: 323 18:03:42 -1480.344597 30.521556 BFGS: 324 18:03:43 -1481.899561 30.524443 BFGS: 325 18:03:43 -1483.257368 30.550654 BFGS: 326 18:03:44 -1484.447081 30.518187 BFGS: 327 18:03:44 -1485.526402 30.522155 BFGS: 328 18:03:45 -1486.496452 30.488352 BFGS: 329 18:03:46 -1487.406946 30.479188 BFGS: 330 18:03:47 -1488.242692 30.471646 BFGS: 331 18:03:47 -1489.046869 30.457636 BFGS: 332 18:03:47 -1489.799233 30.477493 BFGS: 333 18:03:48 -1490.536205 30.456969 BFGS: 334 18:03:48 -1491.236272 30.502597 BFGS: 335 18:03:49 -1491.930566 30.471848 BFGS: 336 18:03:50 -1492.599116 30.542312 BFGS: 337 18:03:51 -1493.266639 30.506770 BFGS: 338 18:03:52 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18:27:51 -2281.483436 6.576561 BFGS: 4245 18:27:51 -2281.483496 6.570526 BFGS: 4246 18:27:51 -2281.483634 6.563446 BFGS: 4247 18:27:51 -2281.483953 6.556661 BFGS: 4248 18:27:51 -2281.484686 6.553074 BFGS: 4249 18:27:52 -2281.486379 6.557977 BFGS: 4250 18:27:52 -2281.490343 6.580293 BFGS: 4251 18:27:52 -2281.499731 6.634634 BFGS: 4252 18:27:53 -2281.522236 6.742408 BFGS: 4253 18:27:53 -2281.568824 6.903774 BFGS: 4254 18:27:54 -2281.633570 7.051763 BFGS: 4255 18:27:54 -2281.714178 7.176984 BFGS: 4256 18:27:55 -2281.811209 7.285671 BFGS: 4257 18:27:56 -2281.920928 7.378618 BFGS: 4258 18:27:56 -2282.040977 7.458507 BFGS: 4259 18:27:57 -2282.168716 7.527218 BFGS: 4260 18:27:58 -2282.294721 7.583155 BFGS: 4261 18:27:58 -2282.416172 7.629654 BFGS: 4262 18:27:58 -2282.532367 7.668544 BFGS: 4263 18:27:59 -2282.655704 7.702314 BFGS: 4264 18:27:59 -2282.779187 7.731545 BFGS: 4265 18:27:59 -2282.902392 7.756613 BFGS: 4266 18:27:59 -2283.023225 7.779092 BFGS: 4267 18:27:59 -2283.145355 7.798571 BFGS: 4268 18:27:59 -2283.267741 7.815662 BFGS: 4269 18:27:59 -2283.390126 7.830689 BFGS: 4270 18:27:59 -2283.512432 7.843890 BFGS: 4271 18:28:00 -2283.634641 7.855470 BFGS: 4272 18:28:00 -2283.756834 7.865706 BFGS: 4273 18:28:00 -2283.878367 7.874904 BFGS: 4274 18:28:00 -2283.999174 7.882672 BFGS: 4275 18:28:00 -2284.120505 7.889266 BFGS: 4276 18:28:00 -2284.242031 7.894868 BFGS: 4277 18:28:00 -2284.365070 7.901466 BFGS: 4278 18:28:01 -2284.485119 7.906432 BFGS: 4279 18:28:01 -2284.605196 7.910270 BFGS: 4280 18:28:01 -2284.725685 7.913125 BFGS: 4281 18:28:02 -2284.846178 7.915202 BFGS: 4282 18:28:02 -2284.966845 7.916552 BFGS: 4283 18:28:03 -2285.086329 7.917582 BFGS: 4284 18:28:03 -2285.206459 7.917869 BFGS: 4285 18:28:03 -2285.326779 7.917537 BFGS: 4286 18:28:03 -2285.447102 7.916706 BFGS: 4287 18:28:04 -2285.567356 7.915403 BFGS: 4288 18:28:04 -2285.685735 7.913925 BFGS: 4289 18:28:05 -2285.805124 7.911911 BFGS: 4290 18:28:05 -2285.924671 7.909365 BFGS: 4291 18:28:06 -2286.043390 7.906965 BFGS: 4292 18:28:06 -2286.159945 7.904358 BFGS: 4293 18:28:06 -2286.278176 7.901177 BFGS: 4294 18:28:07 -2286.396951 7.897494 BFGS: 4295 18:28:07 -2286.515861 7.893469 BFGS: 4296 18:28:08 -2286.634789 7.889115 BFGS: 4297 18:28:08 -2286.753066 7.885914 BFGS: 4298 18:28:08 -2286.872288 7.881553 BFGS: 4299 18:28:09 -2286.991250 7.876605 BFGS: 4300 18:28:10 -2287.109700 7.871339 BFGS: 4301 18:28:10 -2287.227468 7.866017 BFGS: 4302 18:28:10 -2287.345651 7.860319 BFGS: 4303 18:28:11 -2287.463122 7.854512 BFGS: 4304 18:28:12 -2287.580731 7.848504 BFGS: 4305 18:28:12 -2287.698400 7.842175 BFGS: 4306 18:28:12 -2287.816053 7.835608 BFGS: 4307 18:28:13 -2287.932699 7.829049 BFGS: 4308 18:28:13 -2288.049642 7.822249 BFGS: 4309 18:28:14 -2288.165915 7.815345 BFGS: 4310 18:28:14 -2288.282582 7.808320 BFGS: 4311 18:28:14 -2288.399448 7.800945 BFGS: 4312 18:28:14 -2288.516385 7.793143 BFGS: 4313 18:28:14 -2288.631747 7.785651 BFGS: 4314 18:28:15 -2288.747658 7.778498 BFGS: 4315 18:28:15 -2288.864248 7.770855 BFGS: 4316 18:28:15 -2288.980661 7.762741 BFGS: 4317 18:28:15 -2289.097168 7.753389 BFGS: 4318 18:28:15 -2289.214290 7.745419 BFGS: 4319 18:28:15 -2289.329582 7.737134 BFGS: 4320 18:28:15 -2289.444626 7.729800 BFGS: 4321 18:28:15 -2289.565152 7.718724 BFGS: 4322 18:28:15 -2289.681167 7.709703 BFGS: 4323 18:28:15 -2289.797350 7.700402 BFGS: 4324 18:28:16 -2289.911148 7.691259 BFGS: 4325 18:28:16 -2290.026017 7.681972 BFGS: 4326 18:28:16 -2290.140359 7.672636 BFGS: 4327 18:28:16 -2290.246250 7.664690 BFGS: 4328 18:28:16 -2290.355168 7.656289 BFGS: 4329 18:28:16 -2290.465708 7.647176 BFGS: 4330 18:28:16 -2290.577979 7.637874 BFGS: 4331 18:28:16 -2290.691763 7.630870 BFGS: 4332 18:28:16 -2290.804349 7.618686 BFGS: 4333 18:28:17 -2290.917530 7.607921 BFGS: 4334 18:28:17 -2291.031655 7.596840 BFGS: 4335 18:28:17 -2291.148946 7.585253 BFGS: 4336 18:28:17 -2291.268373 7.573284 BFGS: 4337 18:28:17 -2291.385912 7.561494 BFGS: 4338 18:28:17 -2291.503301 7.549138 BFGS: 4339 18:28:17 -2291.620025 7.536614 BFGS: 4340 18:28:17 -2291.737599 7.523480 BFGS: 4341 18:28:17 -2291.856106 7.513531 BFGS: 4342 18:28:18 -2291.974574 7.496774 BFGS: 4343 18:28:18 -2292.093365 7.481608 BFGS: 4344 18:28:18 -2292.212010 7.466719 BFGS: 4345 18:28:18 -2292.331160 7.451628 BFGS: 4346 18:28:18 -2292.451266 7.436015 BFGS: 4347 18:28:18 -2292.572268 7.419914 BFGS: 4348 18:28:18 -2292.694016 7.403207 BFGS: 4349 18:28:18 -2292.816277 7.386097 BFGS: 4350 18:28:18 -2292.939150 7.368397 BFGS: 4351 18:28:19 -2293.062054 7.350322 BFGS: 4352 18:28:19 -2293.186224 7.331301 BFGS: 4353 18:28:19 -2293.311864 7.311539 BFGS: 4354 18:28:19 -2293.438791 7.292914 BFGS: 4355 18:28:19 -2293.566269 7.271508 BFGS: 4356 18:28:19 -2293.694312 7.249692 BFGS: 4357 18:28:19 -2293.823028 7.227217 BFGS: 4358 18:28:19 -2293.951270 7.204551 BFGS: 4359 18:28:19 -2294.080994 7.180852 BFGS: 4360 18:28:19 -2294.211815 7.156411 BFGS: 4361 18:28:20 -2294.343605 7.131171 BFGS: 4362 18:28:20 -2294.476384 7.107698 BFGS: 4363 18:28:20 -2294.612457 7.076885 BFGS: 4364 18:28:20 -2294.743912 7.050428 BFGS: 4365 18:28:20 -2294.877249 7.022531 BFGS: 4366 18:28:20 -2295.009796 6.994024 BFGS: 4367 18:28:20 -2295.145014 6.964994 BFGS: 4368 18:28:20 -2295.279194 6.935408 BFGS: 4369 18:28:20 -2295.415589 6.904477 BFGS: 4370 18:28:20 -2295.552936 6.870222 BFGS: 4371 18:28:21 -2295.693951 6.837921 BFGS: 4372 18:28:21 -2295.835081 6.803510 BFGS: 4373 18:28:21 -2295.976507 6.768010 BFGS: 4374 18:28:21 -2296.117912 6.731520 BFGS: 4375 18:28:21 -2296.260359 6.693783 BFGS: 4376 18:28:21 -2296.403199 6.654924 BFGS: 4377 18:28:21 -2296.546473 6.614924 BFGS: 4378 18:28:21 -2296.691016 6.573668 BFGS: 4379 18:28:21 -2296.836597 6.531071 BFGS: 4380 18:28:21 -2296.982143 6.487444 BFGS: 4381 18:28:22 -2297.128483 6.442464 BFGS: 4382 18:28:22 -2297.275787 6.395935 BFGS: 4383 18:28:22 -2297.421757 6.349974 BFGS: 4384 18:28:22 -2297.572546 6.298724 BFGS: 4385 18:28:22 -2297.721204 6.250383 BFGS: 4386 18:28:22 -2297.867921 6.199093 BFGS: 4387 18:28:22 -2298.022147 6.143540 BFGS: 4388 18:28:22 -2298.169352 6.091118 BFGS: 4389 18:28:23 -2298.319945 6.034946 BFGS: 4390 18:28:23 -2298.468872 5.978934 BFGS: 4391 18:28:23 -2298.619300 5.920099 BFGS: 4392 18:28:23 -2298.769376 5.858099 BFGS: 4393 18:28:23 -2298.914935 5.799545 BFGS: 4394 18:28:23 -2299.062561 5.737584 BFGS: 4395 18:28:23 -2299.210227 5.675022 BFGS: 4396 18:28:23 -2299.361293 5.608392 BFGS: 4397 18:28:23 -2299.511567 5.540328 BFGS: 4398 18:28:24 -2299.661692 5.470415 BFGS: 4399 18:28:24 -2299.811263 5.398728 BFGS: 4400 18:28:24 -2299.960076 5.325451 BFGS: 4401 18:28:24 -2300.107693 5.250618 BFGS: 4402 18:28:24 -2300.254859 5.173962 BFGS: 4403 18:28:24 -2300.401697 5.095508 BFGS: 4404 18:28:24 -2300.548721 5.014461 BFGS: 4405 18:28:24 -2300.692614 4.932865 BFGS: 4406 18:28:25 -2300.835813 4.849303 BFGS: 4407 18:28:25 -2300.976826 4.764564 BFGS: 4408 18:28:25 -2301.116730 4.678049 BFGS: 4409 18:28:25 -2301.254850 4.590269 BFGS: 4410 18:28:25 -2301.390507 4.501035 BFGS: 4411 18:28:25 -2301.523846 4.410861 BFGS: 4412 18:28:25 -2301.655093 4.319106 BFGS: 4413 18:28:25 -2301.784563 4.225943 BFGS: 4414 18:28:25 -2301.912840 4.128695 BFGS: 4415 18:28:26 -2302.032701 4.038198 BFGS: 4416 18:28:26 -2302.150149 3.945393 BFGS: 4417 18:28:26 -2302.271390 3.844906 BFGS: 4418 18:28:26 -2302.388425 3.747013 BFGS: 4419 18:28:26 -2302.509441 3.640438 BFGS: 4420 18:28:26 -2302.623362 3.538240 BFGS: 4421 18:28:27 -2302.727741 3.441071 BFGS: 4422 18:28:27 -2302.834374 3.336281 BFGS: 4423 18:28:27 -2302.938684 3.229909 BFGS: 4424 18:28:27 -2303.040425 3.122762 BFGS: 4425 18:28:28 -2303.140133 3.011502 BFGS: 4426 18:28:28 -2303.234757 2.903824 BFGS: 4427 18:28:28 -2303.328714 2.788138 BFGS: 4428 18:28:29 -2303.416034 2.679887 BFGS: 4429 18:28:29 -2303.504078 2.559154 BFGS: 4430 18:28:29 -2303.583678 2.451321 BFGS: 4431 18:28:29 -2303.665145 2.325461 BFGS: 4432 18:28:29 -2303.737031 2.218653 BFGS: 4433 18:28:29 -2303.812578 2.085075 BFGS: 4434 18:28:30 -2303.875818 1.981067 BFGS: 4435 18:28:30 -2303.945588 1.838407 BFGS: 4436 18:28:31 -2304.001043 1.734687 BFGS: 4437 18:28:31 -2304.061057 1.592347 BFGS: 4438 18:28:32 -2304.108939 1.485814 BFGS: 4439 18:28:32 -2304.159552 1.345037 BFGS: 4440 18:28:32 -2304.200400 1.233408 BFGS: 4441 18:28:33 -2304.241088 1.096113 BFGS: 4442 18:28:33 -2304.274388 0.980321 BFGS: 4443 18:28:33 -2304.305645 0.844341 BFGS: 4444 18:28:34 -2304.330691 0.727105 BFGS: 4445 18:28:34 -2304.352490 0.593627 BFGS: 4446 18:28:34 -2304.369314 0.474378 BFGS: 4447 18:28:35 -2304.382155 0.342176 BFGS: 4448 18:28:35 -2304.390454 0.227136 BFGS: 4449 18:28:35 -2304.395023 0.101833 BFGS: 4450 18:28:35 -2304.395823 0.071199 BFGS: 4451 18:28:36 -2304.395875 0.038905 BFGS: 4452 18:28:37 -2304.395908 0.026657 BFGS: 4453 18:28:37 -2304.395920 0.024238 BFGS: 4454 18:28:37 -2304.395944 0.018810 BFGS: 4455 18:28:37 -2304.395955 0.011008 BFGS: 4456 18:28:38 -2304.395963 0.007290 BFGS: 4457 18:28:38 -2304.395969 0.007405 BFGS: 4458 18:28:39 -2304.395974 0.005070 BFGS: 4459 18:28:39 -2304.395975 0.003223 BFGS: 4460 18:28:40 -2304.395976 0.001571 BFGS: 4461 18:28:40 -2304.395976 0.000841 BFGS: 4462 18:28:41 -2304.395976 0.000635 BFGS: 4463 18:28:41 -2304.395976 0.000231 BFGS: 4464 18:28:41 -2304.395976 0.000139 BFGS: 4465 18:28:42 -2304.395976 0.000090 BFGS: 4466 18:28:42 -2304.395976 0.000044 BFGS: 4467 18:28:43 -2304.395976 0.000018 BFGS: 4468 18:28:43 -2304.395976 0.000008 BFGS: 4469 18:28:43 -2304.395976 0.000003 BFGS: 4470 18:28:44 -2304.395976 0.000002 BFGS: 4471 18:28:44 -2304.395976 0.000001 BFGS: 4472 18:28:45 -2304.395976 0.000000 BFGS: 4473 18:28:45 -2304.395976 0.000000 BFGS: 4474 18:28:45 -2304.395976 0.000000 BFGS: 4475 18:28:46 -2304.395976 0.000000 BFGS: 4476 18:28:46 -2304.395976 0.000000 BFGS: 4477 18:28:47 -2304.395976 0.000000 BFGS: 4478 18:28:47 -2304.395976 0.000000 BFGS: 4479 18:28:47 -2304.395976 0.000000 Minimization converged after 4479 steps. Maximum force component: 6.617831279697118e-09 eV/Angstrom Maximum stress component: 1.1298110714122683e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [1.37097278e-16 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 3.69439347e-15] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [9.14108759e-17 5.34795950e-01 2.50000000e-01] [5.00000000e-01 3.47959502e-02 2.50000000e-01] [6.05216746e-15 4.65204050e-01 7.50000000e-01] [5.00000000e-01 9.65204050e-01 7.50000000e-01] [8.05811898e-17 2.81466746e-01 2.50000000e-01] [5.00000000e-01 7.81466746e-01 2.50000000e-01] [5.65170532e-15 7.18533254e-01 7.50000000e-01] [5.00000000e-01 2.18533254e-01 7.50000000e-01] [7.09342190e-17 5.58037455e-02 2.50000000e-01] [5.00000000e-01 5.55803746e-01 2.50000000e-01] [6.07264412e-15 9.44196254e-01 7.50000000e-01] [5.00000000e-01 4.44196254e-01 7.50000000e-01] [6.17430066e-01 1.06072648e-01 5.04472709e-01] [3.82569934e-01 1.06072648e-01 9.95527291e-01] [1.17430066e-01 6.06072648e-01 5.04472709e-01] [8.82569934e-01 6.06072648e-01 9.95527291e-01] [3.82569934e-01 8.93927352e-01 4.95527291e-01] [6.17430066e-01 8.93927352e-01 4.47270860e-03] [8.82569934e-01 3.93927352e-01 4.95527291e-01] [1.17430066e-01 3.93927352e-01 4.47270860e-03] [5.24075859e-01 2.18390606e-01 1.85332565e-01] [4.75924141e-01 2.18390606e-01 3.14667435e-01] [2.40758592e-02 7.18390606e-01 1.85332565e-01] [9.75924141e-01 7.18390606e-01 3.14667435e-01] [4.75924141e-01 7.81609394e-01 8.14667435e-01] [5.24075859e-01 7.81609394e-01 6.85332565e-01] [9.75924141e-01 2.81609394e-01 8.14667435e-01] [2.40758592e-02 2.81609394e-01 6.85332565e-01] [2.68536210e-01 8.33255806e-01 1.59261983e-01] [7.31463790e-01 8.33255806e-01 3.40738017e-01] [7.68536210e-01 3.33255806e-01 1.59261983e-01] [2.31463790e-01 3.33255806e-01 3.40738017e-01] [7.31463790e-01 1.66744194e-01 8.40738017e-01] [2.68536210e-01 1.66744194e-01 6.59261983e-01] [2.31463790e-01 6.66744194e-01 8.40738017e-01] [7.68536210e-01 6.66744194e-01 6.59261983e-01] [6.69542700e-01 7.82916127e-01 4.52535900e-01] [3.30457300e-01 7.82916127e-01 4.74640999e-02] [1.69542700e-01 2.82916127e-01 4.52535900e-01] [8.30457300e-01 2.82916127e-01 4.74640999e-02] [3.30457300e-01 2.17083873e-01 5.47464100e-01] [6.69542700e-01 2.17083873e-01 9.52535900e-01] [8.30457300e-01 7.17083873e-01 5.47464100e-01] [1.69542700e-01 7.17083873e-01 9.52535900e-01] [4.26801824e-01 3.03739104e-01 2.37244145e-01] [5.73198176e-01 3.03739104e-01 2.62755855e-01] [9.26801824e-01 8.03739104e-01 2.37244145e-01] [7.31981760e-02 8.03739104e-01 2.62755855e-01] [5.73198176e-01 6.96260896e-01 7.62755855e-01] [4.26801824e-01 6.96260896e-01 7.37244145e-01] [7.31981760e-02 1.96260896e-01 7.62755855e-01] [9.26801824e-01 1.96260896e-01 7.37244145e-01] [8.45104432e-03 8.82838045e-01 1.51061009e-01] [9.91548956e-01 8.82838045e-01 3.48938991e-01] [5.08451044e-01 3.82838045e-01 1.51061009e-01] [4.91548956e-01 3.82838045e-01 3.48938991e-01] [9.91548956e-01 1.17161955e-01 8.48938991e-01] [8.45104432e-03 1.17161955e-01 6.51061009e-01] [4.91548956e-01 6.17161955e-01 8.48938991e-01] [5.08451044e-01 6.17161955e-01 6.51061009e-01] [8.71846088e-01 8.04110601e-01 3.65695121e-01] [1.28153912e-01 8.04110601e-01 1.34304879e-01] [3.71846088e-01 3.04110601e-01 3.65695121e-01] [6.28153912e-01 3.04110601e-01 1.34304879e-01] [1.28153912e-01 1.95889399e-01 6.34304879e-01] [8.71846088e-01 1.95889399e-01 8.65695121e-01] [6.28153912e-01 6.95889399e-01 6.34304879e-01] [3.71846088e-01 6.95889399e-01 8.65695121e-01] [1.06632839e-01 8.92827255e-01 2.10614183e-01] [8.93367161e-01 8.92827255e-01 2.89385817e-01] [6.06632839e-01 3.92827255e-01 2.10614183e-01] [3.93367161e-01 3.92827255e-01 2.89385817e-01] [8.93367161e-01 1.07172745e-01 7.89385817e-01] [1.06632839e-01 1.07172745e-01 7.10614183e-01] [3.93367161e-01 6.07172745e-01 7.89385817e-01] [6.06632839e-01 6.07172745e-01 7.10614183e-01] [8.07806024e-01 8.68809220e-01 2.16966597e-01] [1.92193976e-01 8.68809220e-01 2.83033403e-01] [3.07806024e-01 3.68809220e-01 2.16966597e-01] [6.92193976e-01 3.68809220e-01 2.83033403e-01] [1.92193976e-01 1.31190780e-01 7.83033403e-01] [8.07806024e-01 1.31190780e-01 7.16966597e-01] [6.92193976e-01 6.31190780e-01 7.83033403e-01] [3.07806024e-01 6.31190780e-01 7.16966597e-01] [8.07650999e-01 2.78836361e-01 9.43943229e-01] [1.92349001e-01 2.78836361e-01 5.56056771e-01] [3.07650999e-01 7.78836361e-01 9.43943229e-01] [6.92349001e-01 7.78836361e-01 5.56056771e-01] [1.92349001e-01 7.21163639e-01 5.60567706e-02] [8.07650999e-01 7.21163639e-01 4.43943229e-01] [6.92349001e-01 2.21163639e-01 5.60567706e-02] [3.07650999e-01 2.21163639e-01 4.43943229e-01] [2.70434307e-01 9.00148551e-01 1.71698734e-02] [7.29565693e-01 9.00148551e-01 4.82830127e-01] [7.70434307e-01 4.00148551e-01 1.71698734e-02] [2.29565693e-01 4.00148551e-01 4.82830127e-01] [7.29565693e-01 9.98514490e-02 9.82830127e-01] [2.70434307e-01 9.98514490e-02 5.17169873e-01] [2.29565693e-01 5.99851449e-01 9.82830127e-01] [7.70434307e-01 5.99851449e-01 5.17169873e-01] [4.08565764e-02 7.82469758e-01 4.21595126e-01] [9.59143424e-01 7.82469758e-01 7.84048736e-02] [5.40856576e-01 2.82469758e-01 4.21595126e-01] [4.59143424e-01 2.82469758e-01 7.84048736e-02] [9.59143424e-01 2.17530242e-01 5.78404874e-01] [4.08565764e-02 2.17530242e-01 9.21595126e-01] [4.59143424e-01 7.17530242e-01 5.78404874e-01] [5.40856576e-01 7.17530242e-01 9.21595126e-01] [7.46629543e-01 2.01080958e-01 1.85887518e-01] [2.53370457e-01 2.01080958e-01 3.14112482e-01] [2.46629543e-01 7.01080958e-01 1.85887518e-01] [7.53370457e-01 7.01080958e-01 3.14112482e-01] [2.53370457e-01 7.98919042e-01 8.14112482e-01] [7.46629543e-01 7.98919042e-01 6.85887518e-01] [7.53370457e-01 2.98919042e-01 8.14112482e-01] [2.46629543e-01 2.98919042e-01 6.85887518e-01]] cellpar = Cell([[6.478454064906293, 2.3018818444765757e-16, -3.992059044760806], [-2.7695039666457635e-16, 13.078657637628288, -5.201229955563956e-16], [10.410310075926718, 6.371770841756722e-17, 4.644085270525608]]) 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] [-4.73343068e-26 2.23530712e-09 -8.88955631e-26] [-4.73343068e-26 2.23530712e-09 -8.88955631e-26] [ 4.73574149e-26 -2.23530712e-09 8.89085862e-26] [ 4.73547492e-26 -2.23530712e-09 8.88829664e-26] [ 2.36792569e-26 -1.11822513e-09 4.44705123e-26] [ 2.36792569e-26 -1.11822513e-09 4.44705123e-26] [-2.36340010e-26 1.11822513e-09 -4.44286073e-26] [-2.36237798e-26 1.11822513e-09 -4.44349057e-26] [-2.13769799e-27 1.00950280e-10 -4.01467518e-27] [-2.13769799e-27 1.00950280e-10 -4.01467518e-27] [ 2.13769799e-27 -1.00950280e-10 4.01467518e-27] [ 2.13769799e-27 -1.00950280e-10 4.01467518e-27] [ 2.93720998e-10 -2.51051599e-09 2.68555108e-09] [-2.93720998e-10 -2.51051599e-09 -2.68555108e-09] [ 2.93720998e-10 -2.51051599e-09 2.68555108e-09] [-2.93720998e-10 -2.51051599e-09 -2.68555108e-09] [-2.93720998e-10 2.51051599e-09 -2.68555108e-09] [ 2.93720998e-10 2.51051599e-09 2.68555108e-09] [-2.93720998e-10 2.51051599e-09 -2.68555108e-09] [ 2.93720998e-10 2.51051599e-09 2.68555108e-09] [ 1.17289280e-09 -1.49647989e-09 6.61783128e-09] [-1.17289280e-09 -1.49647989e-09 -6.61783128e-09] [ 1.17289280e-09 -1.49647989e-09 6.61783128e-09] [-1.17289280e-09 -1.49647989e-09 -6.61783128e-09] [-1.17289280e-09 1.49647989e-09 -6.61783128e-09] [ 1.17289280e-09 1.49647989e-09 6.61783128e-09] [-1.17289280e-09 1.49647989e-09 -6.61783128e-09] [ 1.17289280e-09 1.49647989e-09 6.61783128e-09] [ 8.36838244e-10 -1.53848889e-10 -7.96914340e-10] [-8.36838244e-10 -1.53848889e-10 7.96914340e-10] [ 8.36838244e-10 -1.53848889e-10 -7.96914340e-10] [-8.36838244e-10 -1.53848889e-10 7.96914340e-10] [-8.36838244e-10 1.53848889e-10 7.96914340e-10] [ 8.36838244e-10 1.53848889e-10 -7.96914340e-10] [-8.36838244e-10 1.53848889e-10 7.96914340e-10] [ 8.36838244e-10 1.53848889e-10 -7.96914340e-10] [-1.43592390e-09 -7.84635938e-10 -2.54825884e-09] [ 1.43592390e-09 -7.84635938e-10 2.54825884e-09] [-1.43592390e-09 -7.84635938e-10 -2.54825884e-09] [ 1.43592390e-09 -7.84635938e-10 2.54825884e-09] [ 1.43592390e-09 7.84635938e-10 2.54825884e-09] [-1.43592390e-09 7.84635938e-10 -2.54825884e-09] [ 1.43592390e-09 7.84635938e-10 2.54825884e-09] [-1.43592390e-09 7.84635938e-10 -2.54825884e-09] [-4.59659740e-09 3.27563115e-09 5.97706858e-09] [ 4.59659740e-09 3.27563115e-09 -5.97706858e-09] [-4.59659740e-09 3.27563115e-09 5.97706858e-09] [ 4.59659740e-09 3.27563115e-09 -5.97706858e-09] [ 4.59659740e-09 -3.27563115e-09 -5.97706858e-09] [-4.59659740e-09 -3.27563115e-09 5.97706858e-09] [ 4.59659740e-09 -3.27563115e-09 -5.97706858e-09] [-4.59659740e-09 -3.27563115e-09 5.97706858e-09] [ 2.56617632e-09 -4.74913441e-10 -5.03152705e-10] [-2.56617632e-09 -4.74913441e-10 5.03152705e-10] [ 2.56617632e-09 -4.74913441e-10 -5.03152705e-10] [-2.56617632e-09 -4.74913441e-10 5.03152705e-10] [-2.56617632e-09 4.74913441e-10 5.03152705e-10] [ 2.56617632e-09 4.74913441e-10 -5.03152705e-10] [-2.56617632e-09 4.74913441e-10 5.03152705e-10] [ 2.56617632e-09 4.74913441e-10 -5.03152705e-10] [ 1.92065721e-09 -1.84029975e-09 5.14485961e-09] [-1.92065721e-09 -1.84029975e-09 -5.14485961e-09] [ 1.92065721e-09 -1.84029975e-09 5.14485961e-09] [-1.92065721e-09 -1.84029975e-09 -5.14485961e-09] [-1.92065721e-09 1.84029975e-09 -5.14485961e-09] [ 1.92065721e-09 1.84029975e-09 5.14485961e-09] [-1.92065721e-09 1.84029975e-09 -5.14485961e-09] [ 1.92065721e-09 1.84029975e-09 5.14485961e-09] [-5.67397191e-09 -3.49220382e-09 -1.71500262e-10] [ 5.67397191e-09 -3.49220382e-09 1.71500262e-10] [-5.67397191e-09 -3.49220382e-09 -1.71500262e-10] [ 5.67397191e-09 -3.49220382e-09 1.71500262e-10] [ 5.67397191e-09 3.49220382e-09 1.71500262e-10] [-5.67397191e-09 3.49220382e-09 -1.71500262e-10] [ 5.67397191e-09 3.49220382e-09 1.71500262e-10] [-5.67397191e-09 3.49220382e-09 -1.71500262e-10] [-3.37820532e-09 1.46776923e-10 1.14139716e-09] [ 3.37820532e-09 1.46776923e-10 -1.14139716e-09] [-3.37820532e-09 1.46776923e-10 1.14139716e-09] [ 3.37820532e-09 1.46776923e-10 -1.14139716e-09] [ 3.37820532e-09 -1.46776923e-10 -1.14139716e-09] [-3.37820532e-09 -1.46776923e-10 1.14139716e-09] [ 3.37820532e-09 -1.46776923e-10 -1.14139716e-09] [-3.37820532e-09 -1.46776923e-10 1.14139716e-09] [ 2.35571956e-10 -4.84090291e-09 5.97268457e-10] [-2.35571956e-10 -4.84090291e-09 -5.97268457e-10] [ 2.35571956e-10 -4.84090291e-09 5.97268457e-10] [-2.35571956e-10 -4.84090291e-09 -5.97268457e-10] [-2.35571956e-10 4.84090291e-09 -5.97268457e-10] [ 2.35571956e-10 4.84090291e-09 5.97268457e-10] [-2.35571956e-10 4.84090291e-09 -5.97268457e-10] [ 2.35571956e-10 4.84090291e-09 5.97268457e-10] [ 1.03184789e-09 2.88583467e-09 -1.32056047e-09] [-1.03184789e-09 2.88583467e-09 1.32056047e-09] [ 1.03184789e-09 2.88583467e-09 -1.32056047e-09] [-1.03184789e-09 2.88583467e-09 1.32056047e-09] [-1.03184789e-09 -2.88583467e-09 1.32056047e-09] [ 1.03184789e-09 -2.88583467e-09 -1.32056047e-09] [-1.03184789e-09 -2.88583467e-09 1.32056047e-09] [ 1.03184789e-09 -2.88583467e-09 -1.32056047e-09] [ 1.76576402e-09 -1.50655541e-09 4.43619616e-09] [-1.76576402e-09 -1.50655541e-09 -4.43619616e-09] [ 1.76576402e-09 -1.50655541e-09 4.43619616e-09] [-1.76576402e-09 -1.50655541e-09 -4.43619616e-09] [-1.76576402e-09 1.50655541e-09 -4.43619616e-09] [ 1.76576402e-09 1.50655541e-09 4.43619616e-09] [-1.76576402e-09 1.50655541e-09 -4.43619616e-09] [ 1.76576402e-09 1.50655541e-09 4.43619616e-09] [-9.21394951e-10 -3.61915321e-10 1.49198951e-09] [ 9.21394951e-10 -3.61915321e-10 -1.49198951e-09] [-9.21394951e-10 -3.61915321e-10 1.49198951e-09] [ 9.21394951e-10 -3.61915321e-10 -1.49198951e-09] [ 9.21394951e-10 3.61915321e-10 -1.49198951e-09] [-9.21394951e-10 3.61915321e-10 1.49198951e-09] [ 9.21394951e-10 3.61915321e-10 -1.49198951e-09] [-9.21394951e-10 3.61915321e-10 1.49198951e-09]] stress = [-1.12981107e-10 1.01332877e-10 1.61487549e-11 -1.37114647e-25 1.46384010e-11 1.94937752e-26] energy per atom = -19.20329979913059 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB3C_mC120_15_c3ef_9f_3f, while relaxed is AB3C_mC120_15_a3ef_9f_3f. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.