element(s): ['O', 'V'] AFLOW prototype label: A15B8_aP46_2_15i_8i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', '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', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.0836', '0.7820035', '1.9029166', '83.2067', '100.8853', '71.8121', '0.56950831', '0.39957541', '0.25645894', '0.042540415', '0.58742101', '0.34339242', '0.84502347', '0.52206775', '0.15561449', '0.63344695', '0.86136875', '0.28993764', '0.42780481', '0.20574774', '0.41777194', '0.34711846', '0.43943773', '0.048201847', '0.18724892', '0.76736039', '0.18271202', '0.97687261', '0.12603518', '0.31548837', '0.76947274', '0.46672353', '0.4446216', '0.44974896', '0.91957335', '0.080340368', '0.26381489', '0.24685581', '0.21626362', '0.83722123', '0.92311288', '0.47586122', '0.93920767', '0.81777898', '0.97775375', '0.75811335', '0.085831415', '0.10656488', '0.34982743', '0.73977547', '0.39135014', '0.72761079', '0.77606333', '0.051113168', '0.22776243', '0.77127308', '0.04737429', '0.52749953', '0.12967365', '0.18706426', '0.030873118', '0.1381377', '0.17756825', '0.30984952', '0.49382427', '0.30606879', '0.81998878', '0.47576369', '0.3129773', '0.09379147', '0.83964708', '0.43753581', '0.59505869', '0.830266', '0.44007609'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] representative atom coordinates = [[0.56950831 0.39957541 0.25645894] [0.04254041 0.58742101 0.34339242] [0.84502347 0.52206775 0.15561449] [0.63344695 0.86136875 0.28993764] [0.42780481 0.20574774 0.41777194] [0.34711846 0.43943773 0.04820185] [0.18724892 0.76736039 0.18271202] [0.97687261 0.12603518 0.31548837] [0.76947274 0.46672353 0.4446216 ] [0.44974896 0.91957335 0.08034037] [0.26381489 0.24685581 0.21626362] [0.83722123 0.92311288 0.47586122] [0.93920767 0.81777898 0.97775375] [0.75811335 0.08583141 0.10656488] [0.34982743 0.73977547 0.39135014] [0.72761079 0.77606333 0.05111317] [0.22776243 0.77127308 0.04737429] [0.52749953 0.12967365 0.18706426] [0.03087312 0.1381377 0.17756825] [0.30984952 0.49382427 0.30606879] [0.81998878 0.47576369 0.3129773 ] [0.09379147 0.83964708 0.43753581] [0.59505869 0.830266 0.44007609]] spacegroup = 2 cell = [[7.0836, 0, 0], [1.7290366962937, 5.2626404459045, 0], [-2.5455159865979, 2.5146404334188, 12.995916747294]] ========================================= Step Time Energy fmax BFGS: 0 12:27:01 -271.565438 306.997451 BFGS: 1 12:27:01 -369.824207 128.695768 BFGS: 2 12:27:01 -397.655350 187.760536 BFGS: 3 12:27:01 -415.889099 120.346470 BFGS: 4 12:27:02 -431.309643 106.962502 BFGS: 5 12:27:02 -444.273559 93.615196 BFGS: 6 12:27:02 -455.751401 86.239827 BFGS: 7 12:27:02 -466.783247 78.340200 BFGS: 8 12:27:02 -477.649009 70.760334 BFGS: 9 12:27:02 -488.608286 63.688829 BFGS: 10 12:27:02 -499.833772 56.835340 BFGS: 11 12:27:02 -511.296191 51.348116 BFGS: 12 12:27:02 -522.795110 46.780184 BFGS: 13 12:27:02 -533.864391 42.239778 BFGS: 14 12:27:02 -544.630359 38.289348 BFGS: 15 12:27:03 -555.370507 34.209161 BFGS: 16 12:27:03 -566.205803 31.735962 BFGS: 17 12:27:03 -577.088357 28.112208 BFGS: 18 12:27:03 -587.952640 25.000731 BFGS: 19 12:27:03 -598.946364 22.920136 BFGS: 20 12:27:03 -609.466718 20.886636 BFGS: 21 12:27:03 -619.761022 18.510829 BFGS: 22 12:27:03 -629.304517 17.732620 BFGS: 23 12:27:03 -638.247399 18.150557 BFGS: 24 12:27:03 -647.384036 17.581037 BFGS: 25 12:27:03 -655.911725 16.692418 BFGS: 26 12:27:03 -664.322535 16.016927 BFGS: 27 12:27:03 -672.591073 15.647938 BFGS: 28 12:27:03 -679.898805 14.604107 BFGS: 29 12:27:03 -686.878975 13.922303 BFGS: 30 12:27:03 -693.862737 13.473815 BFGS: 31 12:27:03 -700.834817 12.818123 BFGS: 32 12:27:04 -708.025052 12.265398 BFGS: 33 12:27:04 -714.903283 13.003431 BFGS: 34 12:27:04 -721.938543 13.586819 BFGS: 35 12:27:04 -728.232838 13.728701 BFGS: 36 12:27:04 -735.518538 15.788009 BFGS: 37 12:27:04 -742.314731 17.806990 BFGS: 38 12:27:04 -748.618983 21.008920 BFGS: 39 12:27:04 -754.735187 25.293143 BFGS: 40 12:27:04 -760.814539 28.404598 BFGS: 41 12:27:04 -765.722482 28.504675 BFGS: 42 12:27:04 -769.963038 27.315622 BFGS: 43 12:27:04 -774.940050 23.381399 BFGS: 44 12:27:04 -779.403078 20.075760 BFGS: 45 12:27:04 -783.563437 17.462849 BFGS: 46 12:27:04 -787.670049 16.291381 BFGS: 47 12:27:04 -792.143607 19.205952 BFGS: 48 12:27:04 -796.134021 21.995895 BFGS: 49 12:27:04 -799.999139 23.494227 BFGS: 50 12:27:04 -803.766025 26.440787 BFGS: 51 12:27:04 -807.504430 26.858610 BFGS: 52 12:27:04 -811.074914 29.540410 BFGS: 53 12:27:04 -814.497730 28.004967 BFGS: 54 12:27:05 -817.824891 29.436413 BFGS: 55 12:27:05 -821.142021 28.617785 BFGS: 56 12:27:05 -824.467622 28.608414 BFGS: 57 12:27:05 -827.750751 28.408790 BFGS: 58 12:27:05 -830.894598 27.576613 BFGS: 59 12:27:05 -833.877058 28.388441 BFGS: 60 12:27:05 -836.824625 26.623651 BFGS: 61 12:27:05 -839.747681 26.664704 BFGS: 62 12:27:05 -842.687791 25.807636 BFGS: 63 12:27:05 -845.650463 25.234572 BFGS: 64 12:27:06 -848.619719 24.400397 BFGS: 65 12:27:06 -851.578308 23.465229 BFGS: 66 12:27:06 -854.492727 22.664243 BFGS: 67 12:27:06 -857.356593 21.316060 BFGS: 68 12:27:06 -860.175140 20.635329 BFGS: 69 12:27:07 -862.980687 20.117420 BFGS: 70 12:27:07 -865.779112 20.147353 BFGS: 71 12:27:07 -868.578582 20.578449 BFGS: 72 12:27:07 -871.367545 20.950026 BFGS: 73 12:27:08 -874.134125 21.217896 BFGS: 74 12:27:08 -876.841357 21.473913 BFGS: 75 12:27:08 -879.474409 21.361470 BFGS: 76 12:27:08 -882.027405 21.499677 BFGS: 77 12:27:09 -884.488468 21.000430 BFGS: 78 12:27:09 -886.906287 20.863814 BFGS: 79 12:27:09 -889.286994 20.329125 BFGS: 80 12:27:09 -891.668545 19.838298 BFGS: 81 12:27:10 -894.041184 19.439723 BFGS: 82 12:27:10 -896.416503 18.892913 BFGS: 83 12:27:10 -898.805285 18.516855 BFGS: 84 12:27:11 -901.208356 17.958195 BFGS: 85 12:27:11 -903.631809 17.574328 BFGS: 86 12:27:11 -906.077740 17.162690 BFGS: 87 12:27:11 -908.545244 16.754822 BFGS: 88 12:27:12 -911.026653 16.579969 BFGS: 89 12:27:12 -913.294320 17.760287 BFGS: 90 12:27:12 -916.227517 16.816568 BFGS: 91 12:27:12 -919.017556 16.003957 BFGS: 92 12:27:12 -921.745134 15.843678 BFGS: 93 12:27:13 -923.952826 16.153674 BFGS: 94 12:27:13 -927.242161 16.220014 BFGS: 95 12:27:13 -930.489533 16.600970 BFGS: 96 12:27:13 -933.547549 16.633301 BFGS: 97 12:27:13 -936.289306 16.554112 BFGS: 98 12:27:13 -938.760370 16.076088 BFGS: 99 12:27:13 -941.013218 16.064534 BFGS: 100 12:27:14 -943.184956 15.912866 BFGS: 101 12:27:14 -945.289813 16.192471 BFGS: 102 12:27:14 -947.384248 16.565852 BFGS: 103 12:27:14 -949.506728 16.847620 BFGS: 104 12:27:14 -951.629784 17.293840 BFGS: 105 12:27:14 -953.791494 17.560868 BFGS: 106 12:27:15 -955.955722 17.857092 BFGS: 107 12:27:15 -958.242935 18.284446 BFGS: 108 12:27:15 -960.547894 18.790164 BFGS: 109 12:27:15 -962.869334 19.287759 BFGS: 110 12:27:16 -965.257372 20.237007 BFGS: 111 12:27:16 -967.760430 21.916215 BFGS: 112 12:27:16 -970.459038 23.835211 BFGS: 113 12:27:16 -973.193149 25.049142 BFGS: 114 12:27:16 -975.900702 27.125957 BFGS: 115 12:27:16 -978.302926 27.419774 BFGS: 116 12:27:17 -980.691172 28.027653 BFGS: 117 12:27:17 -983.069642 28.043739 BFGS: 118 12:27:17 -985.578812 28.404794 BFGS: 119 12:27:18 -988.120276 28.290703 BFGS: 120 12:27:18 -990.680794 28.264306 BFGS: 121 12:27:18 -993.218057 28.227230 BFGS: 122 12:27:19 -995.702101 28.185524 BFGS: 123 12:27:19 -998.118170 28.620176 BFGS: 124 12:27:20 -1000.411079 28.761631 BFGS: 125 12:27:20 -1002.725251 29.540565 BFGS: 126 12:27:20 -1004.985793 30.104331 BFGS: 127 12:27:21 -1007.271628 31.639489 BFGS: 128 12:27:21 -1009.588201 32.607583 BFGS: 129 12:27:21 -1011.937696 33.807415 BFGS: 130 12:27:22 -1014.323026 35.150420 BFGS: 131 12:27:22 -1016.756390 36.328428 BFGS: 132 12:27:22 -1019.232263 37.997141 BFGS: 133 12:27:22 -1021.797014 39.234792 BFGS: 134 12:27:23 -1024.433377 41.169840 BFGS: 135 12:27:23 -1027.222372 42.867678 BFGS: 136 12:27:23 -1030.082223 44.765522 BFGS: 137 12:27:24 -1033.055025 47.748842 BFGS: 138 12:27:24 -1035.963663 48.893399 BFGS: 139 12:27:24 -1039.005357 49.745786 BFGS: 140 12:27:25 -1042.048257 50.347282 BFGS: 141 12:27:25 -1045.102657 47.427702 BFGS: 142 12:27:25 -1048.081430 45.820285 BFGS: 143 12:27:26 -1050.865842 42.934509 BFGS: 144 12:27:26 -1053.517055 39.706686 BFGS: 145 12:27:26 -1055.982000 37.220146 BFGS: 146 12:27:26 -1058.285121 34.099208 BFGS: 147 12:27:27 -1060.461747 31.666275 BFGS: 148 12:27:27 -1062.500988 28.981561 BFGS: 149 12:27:27 -1064.460969 26.561710 BFGS: 150 12:27:27 -1066.376622 24.382264 BFGS: 151 12:27:28 -1068.234763 22.047469 BFGS: 152 12:27:28 -1070.126980 20.049865 BFGS: 153 12:27:29 -1072.011714 17.998676 BFGS: 154 12:27:29 -1073.923454 16.104412 BFGS: 155 12:27:29 -1075.873348 14.378579 BFGS: 156 12:27:30 -1077.889733 13.278344 BFGS: 157 12:27:30 -1080.018593 12.786741 BFGS: 158 12:27:30 -1082.150780 12.596605 BFGS: 159 12:27:31 -1084.274466 12.721012 BFGS: 160 12:27:31 -1086.285250 12.328668 BFGS: 161 12:27:31 -1088.247919 12.525717 BFGS: 162 12:27:31 -1090.110361 12.189332 BFGS: 163 12:27:32 -1091.903549 12.051845 BFGS: 164 12:27:32 -1093.627046 11.970332 BFGS: 165 12:27:32 -1095.288114 11.545873 BFGS: 166 12:27:33 -1096.899524 11.523956 BFGS: 167 12:27:33 -1098.444780 11.195723 BFGS: 168 12:27:33 -1099.957815 11.196079 BFGS: 169 12:27:34 -1101.395355 11.342446 BFGS: 170 12:27:34 -1102.789016 11.376415 BFGS: 171 12:27:34 -1104.112986 11.388103 BFGS: 172 12:27:35 -1105.370949 11.367244 BFGS: 173 12:27:35 -1106.576237 11.295415 BFGS: 174 12:27:35 -1107.708779 11.202689 BFGS: 175 12:27:35 -1108.809491 11.097636 BFGS: 176 12:27:35 -1109.845250 10.984315 BFGS: 177 12:27:35 -1110.849587 10.840409 BFGS: 178 12:27:36 -1111.811745 10.738145 BFGS: 179 12:27:36 -1112.739022 10.565304 BFGS: 180 12:27:36 -1113.636797 10.464824 BFGS: 181 12:27:36 -1114.505593 10.260301 BFGS: 182 12:27:36 -1115.347592 10.138992 BFGS: 183 12:27:37 -1116.166950 9.918866 BFGS: 184 12:27:37 -1116.962084 9.768244 BFGS: 185 12:27:38 -1117.737531 9.514915 BFGS: 186 12:27:38 -1118.492533 9.368455 BFGS: 187 12:27:38 -1119.226742 9.029397 BFGS: 188 12:27:38 -1119.945669 8.908708 BFGS: 189 12:27:39 -1120.642417 8.740583 BFGS: 190 12:27:39 -1121.325835 8.640693 BFGS: 191 12:27:39 -1121.990013 8.541647 BFGS: 192 12:27:40 -1122.641453 8.442655 BFGS: 193 12:27:40 -1123.275769 8.283697 BFGS: 194 12:27:41 -1123.898644 8.162985 BFGS: 195 12:27:41 -1124.504577 7.952106 BFGS: 196 12:27:42 -1125.100597 7.793176 BFGS: 197 12:27:42 -1125.680055 7.573188 BFGS: 198 12:27:43 -1126.249633 7.341298 BFGS: 199 12:27:43 -1126.806185 7.121973 BFGS: 200 12:27:43 -1127.353052 6.837973 BFGS: 201 12:27:43 -1127.890224 6.604640 BFGS: 202 12:27:43 -1128.419425 6.290093 BFGS: 203 12:27:44 -1128.941549 6.040903 BFGS: 204 12:27:44 -1129.457914 5.708001 BFGS: 205 12:27:44 -1129.969189 5.554378 BFGS: 206 12:27:45 -1130.476849 5.500856 BFGS: 207 12:27:45 -1130.980902 5.451082 BFGS: 208 12:27:45 -1131.483314 5.404146 BFGS: 209 12:27:45 -1131.983938 5.362938 BFGS: 210 12:27:46 -1132.480703 5.323581 BFGS: 211 12:27:46 -1132.964511 5.301442 BFGS: 212 12:27:46 -1133.435093 5.270226 BFGS: 213 12:27:46 -1133.893141 5.241740 BFGS: 214 12:27:47 -1134.337705 5.212580 BFGS: 215 12:27:47 -1134.767869 5.178241 BFGS: 216 12:27:47 -1135.182550 5.194197 BFGS: 217 12:27:47 -1135.581133 5.226303 BFGS: 218 12:27:47 -1135.965825 5.433324 BFGS: 219 12:27:48 -1136.336733 5.465172 BFGS: 220 12:27:48 -1136.700060 5.644465 BFGS: 221 12:27:48 -1137.055924 5.704311 BFGS: 222 12:27:48 -1137.411154 5.852144 BFGS: 223 12:27:48 -1137.763812 5.943379 BFGS: 224 12:27:49 -1138.120745 6.055765 BFGS: 225 12:27:49 -1138.477673 6.173509 BFGS: 226 12:27:49 -1138.840648 6.262160 BFGS: 227 12:27:49 -1139.205565 6.391418 BFGS: 228 12:27:49 -1139.575995 6.599837 BFGS: 229 12:27:49 -1139.949689 7.075942 BFGS: 230 12:27:50 -1140.327566 7.537349 BFGS: 231 12:27:50 -1140.708841 7.937398 BFGS: 232 12:27:50 -1141.094044 8.299174 BFGS: 233 12:27:50 -1141.484111 8.567406 BFGS: 234 12:27:50 -1141.879820 8.760274 BFGS: 235 12:27:50 -1142.282953 8.838345 BFGS: 236 12:27:50 -1142.694479 8.845001 BFGS: 237 12:27:51 -1143.116192 8.750277 BFGS: 238 12:27:51 -1143.548056 8.627116 BFGS: 239 12:27:51 -1143.990565 8.432904 BFGS: 240 12:27:51 -1144.442499 8.276677 BFGS: 241 12:27:51 -1144.903222 8.059772 BFGS: 242 12:27:51 -1145.369317 7.924480 BFGS: 243 12:27:51 -1145.841085 7.680083 BFGS: 244 12:27:52 -1146.315003 7.668111 BFGS: 245 12:27:52 -1146.793441 7.854832 BFGS: 246 12:27:52 -1147.274950 8.051186 BFGS: 247 12:27:52 -1147.784587 8.127087 BFGS: 248 12:27:52 -1148.332992 8.107495 BFGS: 249 12:27:52 -1148.950743 8.172451 BFGS: 250 12:27:52 -1149.567091 7.982981 BFGS: 251 12:27:52 -1150.219474 8.139362 BFGS: 252 12:27:53 -1150.829648 8.069752 BFGS: 253 12:27:53 -1151.438582 8.218201 BFGS: 254 12:27:53 -1152.024222 8.302733 BFGS: 255 12:27:53 -1152.616590 8.434078 BFGS: 256 12:27:53 -1153.207451 8.963782 BFGS: 257 12:27:53 -1153.816872 9.577315 BFGS: 258 12:27:53 -1154.449297 10.425390 BFGS: 259 12:27:53 -1155.108274 11.048278 BFGS: 260 12:27:54 -1155.808561 11.815556 BFGS: 261 12:27:54 -1156.540919 12.380076 BFGS: 262 12:27:54 -1157.339320 13.051180 BFGS: 263 12:27:54 -1158.191307 13.308406 BFGS: 264 12:27:54 -1159.214829 13.600151 BFGS: 265 12:27:54 -1160.335945 12.341454 BFGS: 266 12:27:54 -1161.254745 11.556941 BFGS: 267 12:27:55 -1162.056987 11.205669 BFGS: 268 12:27:55 -1162.795432 10.970386 BFGS: 269 12:27:55 -1163.472504 10.202157 BFGS: 270 12:27:55 -1164.074028 9.342782 BFGS: 271 12:27:55 -1164.609513 8.214051 BFGS: 272 12:27:55 -1165.083237 7.242189 BFGS: 273 12:27:55 -1165.487938 6.046006 BFGS: 274 12:27:55 -1165.831033 5.403768 BFGS: 275 12:27:55 -1166.126598 4.851608 BFGS: 276 12:27:56 -1166.397342 4.793799 BFGS: 277 12:27:56 -1166.653894 4.711968 BFGS: 278 12:27:56 -1166.912202 4.559165 BFGS: 279 12:27:56 -1167.174630 4.878892 BFGS: 280 12:27:56 -1167.449332 5.246129 BFGS: 281 12:27:56 -1167.740158 6.093433 BFGS: 282 12:27:56 -1168.051894 7.061895 BFGS: 283 12:27:56 -1168.383070 8.035462 BFGS: 284 12:27:56 -1168.733061 8.979138 BFGS: 285 12:27:57 -1169.093745 9.952346 BFGS: 286 12:27:57 -1169.460285 10.940594 BFGS: 287 12:27:57 -1169.859369 11.920367 BFGS: 288 12:27:57 -1170.318115 12.877160 BFGS: 289 12:27:57 -1170.869496 13.766137 BFGS: 290 12:27:57 -1171.548378 14.727773 BFGS: 291 12:27:57 -1172.228166 15.624474 BFGS: 292 12:27:57 -1172.899757 16.454661 BFGS: 293 12:27:57 -1173.560138 17.125969 BFGS: 294 12:27:58 -1174.186904 17.474801 BFGS: 295 12:27:58 -1174.710496 16.908007 BFGS: 296 12:27:58 -1175.191403 15.293014 BFGS: 297 12:27:58 -1175.823392 13.488764 BFGS: 298 12:27:58 -1176.612770 13.955012 BFGS: 299 12:27:59 -1177.397459 14.359082 BFGS: 300 12:27:59 -1178.215158 14.298590 BFGS: 301 12:27:59 -1178.941953 14.263735 BFGS: 302 12:27:59 -1179.652136 14.358926 BFGS: 303 12:28:00 -1180.354773 14.257278 BFGS: 304 12:28:00 -1181.038413 14.393579 BFGS: 305 12:28:00 -1181.696838 14.226008 BFGS: 306 12:28:01 -1182.330516 14.363942 BFGS: 307 12:28:01 -1182.935232 14.388708 BFGS: 308 12:28:01 -1183.515146 14.445553 BFGS: 309 12:28:02 -1184.067348 14.453480 BFGS: 310 12:28:02 -1184.595951 14.422843 BFGS: 311 12:28:02 -1185.101603 14.373405 BFGS: 312 12:28:03 -1185.586343 14.276902 BFGS: 313 12:28:03 -1186.052545 14.176253 BFGS: 314 12:28:03 -1186.500883 14.027380 BFGS: 315 12:28:04 -1186.935551 13.879048 BFGS: 316 12:28:04 -1187.355114 13.688360 BFGS: 317 12:28:04 -1187.764438 13.498067 BFGS: 318 12:28:04 -1188.161646 13.383887 BFGS: 319 12:28:05 -1188.549714 13.257051 BFGS: 320 12:28:05 -1188.928872 13.199167 BFGS: 321 12:28:05 -1189.299764 13.081585 BFGS: 322 12:28:05 -1189.664175 13.020245 BFGS: 323 12:28:06 -1190.019772 12.894637 BFGS: 324 12:28:06 -1190.371223 12.827817 BFGS: 325 12:28:06 -1190.712237 12.700095 BFGS: 326 12:28:07 -1191.053487 12.617941 BFGS: 327 12:28:07 -1191.380964 12.494731 BFGS: 328 12:28:07 -1191.712465 12.372612 BFGS: 329 12:28:07 -1192.027016 12.277785 BFGS: 330 12:28:08 -1192.347153 12.099489 BFGS: 331 12:28:08 -1192.652325 12.018305 BFGS: 332 12:28:09 -1192.959634 11.810306 BFGS: 333 12:28:09 -1193.256501 11.713687 BFGS: 334 12:28:09 -1193.552773 11.477652 BFGS: 335 12:28:10 -1193.840773 11.362075 BFGS: 336 12:28:10 -1194.126134 11.095030 BFGS: 337 12:28:10 -1194.404993 10.957494 BFGS: 338 12:28:10 -1194.680293 10.645975 BFGS: 339 12:28:10 -1194.949467 10.489978 BFGS: 340 12:28:10 -1195.215910 10.132297 BFGS: 341 12:28:10 -1195.477008 9.941114 BFGS: 342 12:28:10 -1195.736499 9.553741 BFGS: 343 12:28:11 -1195.992342 9.322082 BFGS: 344 12:28:11 -1196.251392 8.936796 BFGS: 345 12:28:11 -1196.509677 8.794445 BFGS: 346 12:28:11 -1196.778498 8.712486 BFGS: 347 12:28:11 -1197.052857 8.646122 BFGS: 348 12:28:11 -1197.347169 8.453997 BFGS: 349 12:28:11 -1197.659041 8.283133 BFGS: 350 12:28:12 -1198.005019 7.900399 BFGS: 351 12:28:12 -1198.390354 8.184951 BFGS: 352 12:28:12 -1198.813908 8.486632 BFGS: 353 12:28:12 -1199.221964 8.626654 BFGS: 354 12:28:12 -1199.551824 8.746304 BFGS: 355 12:28:12 -1199.855020 8.678382 BFGS: 356 12:28:12 -1200.134605 8.689696 BFGS: 357 12:28:13 -1200.404439 8.525696 BFGS: 358 12:28:13 -1200.663394 8.409358 BFGS: 359 12:28:13 -1200.918976 8.184830 BFGS: 360 12:28:13 -1201.165270 7.967708 BFGS: 361 12:28:13 -1201.410903 7.693907 BFGS: 362 12:28:13 -1201.647641 7.417747 BFGS: 363 12:28:14 -1201.885239 7.348081 BFGS: 364 12:28:14 -1202.114473 7.329605 BFGS: 365 12:28:14 -1202.345539 7.294546 BFGS: 366 12:28:14 -1202.569482 7.235097 BFGS: 367 12:28:14 -1202.795476 7.165669 BFGS: 368 12:28:14 -1203.016190 7.070273 BFGS: 369 12:28:14 -1203.238865 6.960571 BFGS: 370 12:28:14 -1203.457709 6.818384 BFGS: 371 12:28:15 -1203.677581 6.644046 BFGS: 372 12:28:15 -1203.895259 6.432179 BFGS: 373 12:28:15 -1204.112309 6.164620 BFGS: 374 12:28:15 -1204.327602 5.834735 BFGS: 375 12:28:15 -1204.540049 5.390553 BFGS: 376 12:28:15 -1204.748785 4.867771 BFGS: 377 12:28:15 -1204.952667 4.140205 BFGS: 378 12:28:15 -1205.153094 3.945170 BFGS: 379 12:28:15 -1205.346749 4.146461 BFGS: 380 12:28:15 -1205.534573 4.399411 BFGS: 381 12:28:15 -1205.683449 4.672497 BFGS: 382 12:28:15 -1205.807272 4.668050 BFGS: 383 12:28:15 -1205.935963 4.617238 BFGS: 384 12:28:15 -1206.055452 4.452742 BFGS: 385 12:28:15 -1206.176623 4.230384 BFGS: 386 12:28:16 -1206.288329 3.953837 BFGS: 387 12:28:16 -1206.395939 3.650442 BFGS: 388 12:28:16 -1206.491455 3.284482 BFGS: 389 12:28:16 -1206.576965 2.923239 BFGS: 390 12:28:16 -1206.648070 2.462495 BFGS: 391 12:28:16 -1206.709140 1.983034 BFGS: 392 12:28:16 -1206.756294 1.647179 BFGS: 393 12:28:16 -1206.802775 1.768186 BFGS: 394 12:28:16 -1206.848346 1.780290 BFGS: 395 12:28:16 -1206.889006 1.892719 BFGS: 396 12:28:16 -1206.921603 1.844880 BFGS: 397 12:28:16 -1206.946687 1.894818 BFGS: 398 12:28:16 -1206.971580 1.682488 BFGS: 399 12:28:16 -1207.000027 1.532983 BFGS: 400 12:28:16 -1207.022661 1.440128 BFGS: 401 12:28:17 -1207.043483 1.560715 BFGS: 402 12:28:17 -1207.065065 1.446566 BFGS: 403 12:28:17 -1207.088230 1.490823 BFGS: 404 12:28:17 -1207.109195 1.610487 BFGS: 405 12:28:17 -1207.124258 1.531322 BFGS: 406 12:28:17 -1207.139206 1.373673 BFGS: 407 12:28:17 -1207.153478 1.253833 BFGS: 408 12:28:17 -1207.165867 1.195482 BFGS: 409 12:28:17 -1207.176256 1.259038 BFGS: 410 12:28:17 -1207.185257 1.248680 BFGS: 411 12:28:17 -1207.191946 1.163522 BFGS: 412 12:28:17 -1207.197981 1.152193 BFGS: 413 12:28:17 -1207.203370 1.226546 BFGS: 414 12:28:17 -1207.209639 1.231010 BFGS: 415 12:28:17 -1207.215039 1.199574 BFGS: 416 12:28:18 -1207.219392 1.075488 BFGS: 417 12:28:18 -1207.222728 0.978821 BFGS: 418 12:28:18 -1207.226334 0.888607 BFGS: 419 12:28:18 -1207.230384 0.931353 BFGS: 420 12:28:18 -1207.235002 0.926143 BFGS: 421 12:28:18 -1207.239196 0.863913 BFGS: 422 12:28:18 -1207.243931 0.837210 BFGS: 423 12:28:18 -1207.248226 0.841813 BFGS: 424 12:28:18 -1207.253829 0.936126 BFGS: 425 12:28:18 -1207.258355 0.933429 BFGS: 426 12:28:18 -1207.264785 1.073325 BFGS: 427 12:28:18 -1207.269909 1.205341 BFGS: 428 12:28:19 -1207.278226 1.357467 BFGS: 429 12:28:19 -1207.286226 1.394020 BFGS: 430 12:28:19 -1207.299217 1.395110 BFGS: 431 12:28:19 -1207.313603 1.528565 BFGS: 432 12:28:19 -1207.329250 1.652203 BFGS: 433 12:28:19 -1207.345806 1.766762 BFGS: 434 12:28:19 -1207.363393 1.879864 BFGS: 435 12:28:20 -1207.380997 1.983026 BFGS: 436 12:28:20 -1207.399921 2.071604 BFGS: 437 12:28:20 -1207.418512 2.145556 BFGS: 438 12:28:20 -1207.439842 2.191550 BFGS: 439 12:28:20 -1207.460171 2.229008 BFGS: 440 12:28:20 -1207.485911 2.221155 BFGS: 441 12:28:20 -1207.508757 2.233881 BFGS: 442 12:28:20 -1207.541710 2.171091 BFGS: 443 12:28:21 -1207.571961 2.166760 BFGS: 444 12:28:21 -1207.621248 2.246563 BFGS: 445 12:28:21 -1207.663711 2.338560 BFGS: 446 12:28:21 -1207.726244 2.380074 BFGS: 447 12:28:21 -1207.780481 2.198945 BFGS: 448 12:28:21 -1207.845823 2.044703 BFGS: 449 12:28:21 -1207.923074 1.718335 BFGS: 450 12:28:22 -1207.988675 1.767961 BFGS: 451 12:28:22 -1208.044026 1.618431 BFGS: 452 12:28:22 -1208.104563 1.767620 BFGS: 453 12:28:22 -1208.159758 2.013505 BFGS: 454 12:28:22 -1208.207553 1.985548 BFGS: 455 12:28:22 -1208.252824 1.939224 BFGS: 456 12:28:23 -1208.285480 2.086944 BFGS: 457 12:28:23 -1208.313329 1.717090 BFGS: 458 12:28:23 -1208.343662 1.807082 BFGS: 459 12:28:23 -1208.365415 1.742648 BFGS: 460 12:28:23 -1208.387355 1.775939 BFGS: 461 12:28:23 -1208.407930 1.772049 BFGS: 462 12:28:23 -1208.429037 1.718270 BFGS: 463 12:28:24 -1208.449151 1.615057 BFGS: 464 12:28:24 -1208.469616 1.463016 BFGS: 465 12:28:24 -1208.488741 1.278698 BFGS: 466 12:28:24 -1208.507507 1.173455 BFGS: 467 12:28:24 -1208.523398 1.350201 BFGS: 468 12:28:24 -1208.535700 1.335829 BFGS: 469 12:28:24 -1208.550690 1.171673 BFGS: 470 12:28:24 -1208.562372 1.034391 BFGS: 471 12:28:25 -1208.573802 0.994029 BFGS: 472 12:28:25 -1208.586476 1.104960 BFGS: 473 12:28:25 -1208.597282 1.057789 BFGS: 474 12:28:25 -1208.605926 1.080605 BFGS: 475 12:28:25 -1208.610731 1.055578 BFGS: 476 12:28:25 -1208.614637 1.004867 BFGS: 477 12:28:25 -1208.617612 0.900507 BFGS: 478 12:28:25 -1208.620466 0.806419 BFGS: 479 12:28:26 -1208.623473 0.729078 BFGS: 480 12:28:26 -1208.626341 0.735715 BFGS: 481 12:28:26 -1208.628654 0.821601 BFGS: 482 12:28:26 -1208.630348 0.850732 BFGS: 483 12:28:26 -1208.631860 0.859130 BFGS: 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-1208.651251 0.433200 BFGS: 509 12:28:28 -1208.651792 0.431490 BFGS: 510 12:28:28 -1208.652656 0.426263 BFGS: 511 12:28:28 -1208.653853 0.429333 BFGS: 512 12:28:28 -1208.655057 0.440229 BFGS: 513 12:28:28 -1208.655860 0.437633 BFGS: 514 12:28:28 -1208.656274 0.420894 BFGS: 515 12:28:28 -1208.656586 0.416374 BFGS: 516 12:28:28 -1208.656984 0.412804 BFGS: 517 12:28:28 -1208.657632 0.403189 BFGS: 518 12:28:28 -1208.658676 0.378108 BFGS: 519 12:28:28 -1208.660267 0.353421 BFGS: 520 12:28:28 -1208.662510 0.312753 BFGS: 521 12:28:28 -1208.664878 0.257400 BFGS: 522 12:28:28 -1208.667206 0.243570 BFGS: 523 12:28:28 -1208.669282 0.204405 BFGS: 524 12:28:29 -1208.670861 0.152792 BFGS: 525 12:28:29 -1208.671744 0.150337 BFGS: 526 12:28:29 -1208.672253 0.151057 BFGS: 527 12:28:29 -1208.672612 0.165300 BFGS: 528 12:28:29 -1208.672848 0.154177 BFGS: 529 12:28:29 -1208.673051 0.162397 BFGS: 530 12:28:29 -1208.673221 0.150919 BFGS: 531 12:28:29 -1208.673375 0.143695 BFGS: 532 12:28:29 -1208.673583 0.119787 BFGS: 533 12:28:29 -1208.673881 0.105301 BFGS: 534 12:28:29 -1208.674300 0.104068 BFGS: 535 12:28:29 -1208.674655 0.088505 BFGS: 536 12:28:29 -1208.674785 0.048289 BFGS: 537 12:28:29 -1208.674832 0.013887 BFGS: 538 12:28:29 -1208.674838 0.009672 BFGS: 539 12:28:30 -1208.674840 0.004763 BFGS: 540 12:28:30 -1208.674841 0.002816 BFGS: 541 12:28:30 -1208.674841 0.001899 BFGS: 542 12:28:30 -1208.674841 0.002046 BFGS: 543 12:28:30 -1208.674841 0.001560 BFGS: 544 12:28:30 -1208.674841 0.000745 BFGS: 545 12:28:30 -1208.674841 0.000415 BFGS: 546 12:28:30 -1208.674842 0.000336 BFGS: 547 12:28:30 -1208.674842 0.000223 BFGS: 548 12:28:30 -1208.674842 0.000115 BFGS: 549 12:28:30 -1208.674842 0.000045 BFGS: 550 12:28:30 -1208.674842 0.000028 BFGS: 551 12:28:30 -1208.674842 0.000015 BFGS: 552 12:28:30 -1208.674842 0.000006 BFGS: 553 12:28:30 -1208.674842 0.000002 BFGS: 554 12:28:30 -1208.674842 0.000001 BFGS: 555 12:28:30 -1208.674842 0.000000 BFGS: 556 12:28:31 -1208.674842 0.000000 BFGS: 557 12:28:31 -1208.674842 0.000000 BFGS: 558 12:28:31 -1208.674842 0.000000 BFGS: 559 12:28:31 -1208.674842 0.000000 BFGS: 560 12:28:31 -1208.674842 0.000000 BFGS: 561 12:28:31 -1208.674842 0.000000 BFGS: 562 12:28:31 -1208.674842 0.000000 BFGS: 563 12:28:31 -1208.674842 0.000000 BFGS: 564 12:28:31 -1208.674842 0.000000 Minimization converged after 564 steps. Maximum force component: 8.631875523113912e-09 eV/Angstrom Maximum stress component: 6.306957658410932e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[0.47740123 0.47401814 0.05249897] [0.52259877 0.52598186 0.94750103] [0.97802165 0.4524822 0.3781009 ] [0.02197835 0.5475178 0.6218991 ] [0.01916252 0.25827194 0.31055591] [0.98083748 0.74172806 0.68944409] [0.80423027 0.61877097 0.41135962] [0.19576973 0.38122903 0.58864038] [0.71219953 0.91700468 0.36481904] [0.28780047 0.08299532 0.63518096] [0.61723457 0.24483384 0.03111392] [0.38276543 0.75516616 0.96888608] [0.92059613 0.55905834 0.2555701 ] [0.07940387 0.44094166 0.7444299 ] [0.81528967 0.74051007 0.30598081] [0.18471033 0.25948993 0.69401919] [0.7239199 0.99360744 0.4629164 ] [0.2760801 0.00639256 0.5370836 ] [0.19364186 0.0555408 0.07426263] [0.80635814 0.9444592 0.92573737] [0.02392683 0.3846458 0.19869654] [0.97607317 0.6153542 0.80130346] [0.80918043 0.68981285 0.50904098] [0.19081957 0.31018715 0.49095902] [0.89056765 0.75167361 0.87320903] [0.10943235 0.24832639 0.12679097] [0.63275946 0.14625734 0.93895724] [0.36724054 0.85374266 0.06104276] [0.13705706 0.16632522 0.42411822] [0.86294294 0.83367478 0.57588178] [0.70417813 0.70259773 0.07110476] [0.29582187 0.29740227 0.92889524] [0.12968213 0.66985369 0.05837208] [0.87031787 0.33014631 0.94162792] [0.47471537 0.06495166 0.18941304] [0.52528463 0.93504834 0.81058696] [0.91159237 0.03197888 0.18623307] [0.08840763 0.96802112 0.81376693] [0.26581584 0.44546835 0.31907251] [0.73418416 0.55453165 0.68092749] [0.68214964 0.39249751 0.30662754] [0.31785036 0.60750249 0.69337246] [0.05230979 0.79214763 0.44333257] [0.94769021 0.20785237 0.55666743] [0.46617909 0.80408044 0.43034037] [0.53382091 0.19591956 0.56965963]] cellpar = Cell([[6.716607366301851, 0.11469903927393185, -0.1196352034693073], [1.5878624829592933, 4.6485711579117215, 0.25440879081273005], [-2.285707204116047, 3.498973159402065, 11.182754439030736]]) forces = [[-7.60453371e-10 1.16287066e-09 1.43421821e-09] [ 7.60453371e-10 -1.16287066e-09 -1.43421821e-09] [ 5.24121944e-09 1.53984622e-09 2.96565784e-09] [-5.24121944e-09 -1.53984622e-09 -2.96565784e-09] [ 1.34629076e-09 -2.90315003e-11 -8.58053723e-10] [-1.34629076e-09 2.90315003e-11 8.58053723e-10] [-3.42660707e-09 7.40891496e-11 -1.73710455e-09] [ 3.42660707e-09 -7.40891496e-11 1.73710455e-09] [ 4.35411050e-10 -5.87103231e-09 -1.16322851e-09] [-4.35411050e-10 5.87103231e-09 1.16322851e-09] [-1.09168145e-09 -1.39039225e-09 5.24782610e-10] [ 1.09168145e-09 1.39039225e-09 -5.24782610e-10] [ 2.04367043e-09 2.49805921e-09 2.59381804e-10] [-2.04367043e-09 -2.49805921e-09 -2.59381804e-10] [ 2.93508702e-09 4.72313105e-09 -7.25560653e-10] [-2.93508702e-09 -4.72313105e-09 7.25560653e-10] [ 3.31752549e-09 5.39129596e-09 -2.07910016e-09] [-3.31752549e-09 -5.39129596e-09 2.07910016e-09] [ 1.25435948e-09 1.21800056e-10 -5.55127359e-09] [-1.25435948e-09 -1.21800056e-10 5.55127359e-09] [-4.46923839e-10 2.20083657e-10 -1.41183434e-09] [ 4.46923839e-10 -2.20083657e-10 1.41183434e-09] [-5.40237849e-09 -5.20423162e-09 2.12275858e-09] [ 5.40237849e-09 5.20423162e-09 -2.12275858e-09] [ 9.17350564e-10 -1.44782903e-09 -1.32216129e-09] [-9.17350564e-10 1.44782903e-09 1.32216129e-09] [ 3.22979703e-09 4.08829045e-10 -2.99196757e-09] [-3.22979703e-09 -4.08829045e-10 2.99196757e-09] [-2.90521468e-09 -3.15948369e-09 1.56733968e-09] [ 2.90521468e-09 3.15948369e-09 -1.56733968e-09] [-2.39977150e-09 -3.32083752e-09 -1.93520647e-09] [ 2.39977150e-09 3.32083752e-09 1.93520647e-09] [-2.46701508e-09 8.63187552e-09 -2.75714246e-09] [ 2.46701508e-09 -8.63187552e-09 2.75714246e-09] [-1.01138853e-10 -1.27430551e-09 -2.09342145e-09] [ 1.01138853e-10 1.27430551e-09 2.09342145e-09] [-1.51186982e-09 -3.55317583e-10 -3.90777180e-09] [ 1.51186982e-09 3.55317583e-10 3.90777180e-09] [-3.30173128e-09 1.43659737e-10 1.23197038e-09] [ 3.30173128e-09 -1.43659737e-10 -1.23197038e-09] [-2.73610879e-09 -4.95508978e-09 3.21790654e-10] [ 2.73610879e-09 4.95508978e-09 -3.21790654e-10] [ 2.13915483e-09 -5.45447942e-09 -3.61773124e-09] [-2.13915483e-09 5.45447942e-09 3.61773124e-09] [ 7.25713285e-09 6.06896682e-09 -1.52886555e-09] [-7.25713285e-09 -6.06896682e-09 1.52886555e-09]] stress = [-6.97434363e-12 -3.86468125e-11 -2.62021068e-11 -4.39664173e-11 -1.40148474e-11 -6.30695766e-11] energy per atom = -26.275540032838034 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0