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 12:44:30 -271.565438 306.9975 BFGS: 1 12:44:30 -369.824207 128.6958 BFGS: 2 12:44:30 -397.655350 187.7605 BFGS: 3 12:44:30 -415.889099 120.3465 BFGS: 4 12:44:30 -431.309643 106.9625 BFGS: 5 12:44:30 -444.273559 93.6152 BFGS: 6 12:44:30 -455.751401 86.2398 BFGS: 7 12:44:30 -466.783247 78.3402 BFGS: 8 12:44:31 -477.649009 70.7603 BFGS: 9 12:44:31 -488.608286 63.6888 BFGS: 10 12:44:31 -499.833772 56.8353 BFGS: 11 12:44:31 -511.296191 51.3481 BFGS: 12 12:44:31 -522.795110 46.7802 BFGS: 13 12:44:31 -533.864391 42.2398 BFGS: 14 12:44:31 -544.630359 38.2893 BFGS: 15 12:44:31 -555.370507 34.2092 BFGS: 16 12:44:31 -566.205803 31.7360 BFGS: 17 12:44:31 -577.088357 28.1122 BFGS: 18 12:44:31 -587.952640 25.0007 BFGS: 19 12:44:31 -598.946364 22.9201 BFGS: 20 12:44:31 -609.466718 20.8866 BFGS: 21 12:44:31 -619.761022 18.5108 BFGS: 22 12:44:31 -629.304517 17.7326 BFGS: 23 12:44:31 -638.247399 18.1506 BFGS: 24 12:44:31 -647.384036 17.5810 BFGS: 25 12:44:31 -655.911725 16.6924 BFGS: 26 12:44:31 -664.322535 16.0169 BFGS: 27 12:44:32 -672.591073 15.6479 BFGS: 28 12:44:32 -679.898805 14.6041 BFGS: 29 12:44:32 -686.878975 13.9223 BFGS: 30 12:44:32 -693.862737 13.4738 BFGS: 31 12:44:32 -700.834817 12.8181 BFGS: 32 12:44:32 -708.025052 12.2654 BFGS: 33 12:44:32 -714.903283 13.0034 BFGS: 34 12:44:32 -721.938543 13.5868 BFGS: 35 12:44:32 -728.232838 13.7287 BFGS: 36 12:44:32 -735.518538 15.7880 BFGS: 37 12:44:33 -742.314731 17.8070 BFGS: 38 12:44:33 -748.618983 21.0089 BFGS: 39 12:44:33 -754.735187 25.2931 BFGS: 40 12:44:33 -760.814539 28.4046 BFGS: 41 12:44:33 -765.722482 28.5047 BFGS: 42 12:44:33 -769.963038 27.3156 BFGS: 43 12:44:33 -774.940050 23.3814 BFGS: 44 12:44:33 -779.403078 20.0758 BFGS: 45 12:44:34 -783.563437 17.4628 BFGS: 46 12:44:34 -787.670049 16.2914 BFGS: 47 12:44:34 -792.143607 19.2060 BFGS: 48 12:44:34 -796.134021 21.9959 BFGS: 49 12:44:34 -799.999139 23.4942 BFGS: 50 12:44:34 -803.766025 26.4408 BFGS: 51 12:44:34 -807.504430 26.8586 BFGS: 52 12:44:34 -811.074914 29.5404 BFGS: 53 12:44:35 -814.497730 28.0050 BFGS: 54 12:44:35 -817.824891 29.4364 BFGS: 55 12:44:35 -821.142021 28.6178 BFGS: 56 12:44:35 -824.467622 28.6084 BFGS: 57 12:44:35 -827.750751 28.4088 BFGS: 58 12:44:36 -830.894598 27.5766 BFGS: 59 12:44:36 -833.877058 28.3884 BFGS: 60 12:44:36 -836.824625 26.6237 BFGS: 61 12:44:36 -839.747681 26.6647 BFGS: 62 12:44:36 -842.687791 25.8076 BFGS: 63 12:44:37 -845.650463 25.2346 BFGS: 64 12:44:37 -848.619719 24.4004 BFGS: 65 12:44:37 -851.578308 23.4652 BFGS: 66 12:44:37 -854.492727 22.6642 BFGS: 67 12:44:37 -857.356593 21.3161 BFGS: 68 12:44:38 -860.175140 20.6353 BFGS: 69 12:44:38 -862.980687 20.1174 BFGS: 70 12:44:38 -865.779112 20.1474 BFGS: 71 12:44:38 -868.578582 20.5784 BFGS: 72 12:44:39 -871.367545 20.9500 BFGS: 73 12:44:39 -874.134125 21.2179 BFGS: 74 12:44:39 -876.841357 21.4739 BFGS: 75 12:44:39 -879.474409 21.3615 BFGS: 76 12:44:40 -882.027405 21.4997 BFGS: 77 12:44:40 -884.488468 21.0004 BFGS: 78 12:44:40 -886.906287 20.8638 BFGS: 79 12:44:40 -889.286994 20.3291 BFGS: 80 12:44:40 -891.668545 19.8383 BFGS: 81 12:44:40 -894.041184 19.4397 BFGS: 82 12:44:41 -896.416503 18.8929 BFGS: 83 12:44:41 -898.805285 18.5169 BFGS: 84 12:44:41 -901.208356 17.9582 BFGS: 85 12:44:41 -903.631809 17.5743 BFGS: 86 12:44:42 -906.077740 17.1627 BFGS: 87 12:44:42 -908.545244 16.7548 BFGS: 88 12:44:42 -911.026653 16.5800 BFGS: 89 12:44:42 -913.294320 17.7603 BFGS: 90 12:44:42 -916.227517 16.8166 BFGS: 91 12:44:43 -919.017556 16.0040 BFGS: 92 12:44:43 -921.745134 15.8437 BFGS: 93 12:44:43 -923.952826 16.1537 BFGS: 94 12:44:43 -927.242161 16.2200 BFGS: 95 12:44:44 -930.489533 16.6010 BFGS: 96 12:44:44 -933.547549 16.6333 BFGS: 97 12:44:44 -936.289306 16.5541 BFGS: 98 12:44:45 -938.760370 16.0761 BFGS: 99 12:44:45 -941.013218 16.0645 BFGS: 100 12:44:45 -943.184956 15.9129 BFGS: 101 12:44:45 -945.289813 16.1925 BFGS: 102 12:44:45 -947.384248 16.5659 BFGS: 103 12:44:46 -949.506728 16.8476 BFGS: 104 12:44:46 -951.629784 17.2938 BFGS: 105 12:44:46 -953.791494 17.5609 BFGS: 106 12:44:46 -955.955722 17.8571 BFGS: 107 12:44:46 -958.242935 18.2844 BFGS: 108 12:44:47 -960.547894 18.7902 BFGS: 109 12:44:47 -962.869334 19.2878 BFGS: 110 12:44:47 -965.257372 20.2370 BFGS: 111 12:44:47 -967.760430 21.9162 BFGS: 112 12:44:48 -970.459038 23.8352 BFGS: 113 12:44:48 -973.193149 25.0491 BFGS: 114 12:44:48 -975.900702 27.1260 BFGS: 115 12:44:48 -978.302926 27.4198 BFGS: 116 12:44:49 -980.691172 28.0277 BFGS: 117 12:44:49 -983.069642 28.0437 BFGS: 118 12:44:49 -985.578812 28.4048 BFGS: 119 12:44:49 -988.120276 28.2907 BFGS: 120 12:44:49 -990.680794 28.2643 BFGS: 121 12:44:50 -993.218057 28.2272 BFGS: 122 12:44:50 -995.702101 28.1855 BFGS: 123 12:44:50 -998.118170 28.6202 BFGS: 124 12:44:50 -1000.411079 28.7616 BFGS: 125 12:44:51 -1002.725251 29.5406 BFGS: 126 12:44:51 -1004.985793 30.1043 BFGS: 127 12:44:51 -1007.271628 31.6395 BFGS: 128 12:44:51 -1009.588201 32.6076 BFGS: 129 12:44:51 -1011.937696 33.8074 BFGS: 130 12:44:51 -1014.323026 35.1504 BFGS: 131 12:44:51 -1016.756390 36.3284 BFGS: 132 12:44:51 -1019.232263 37.9971 BFGS: 133 12:44:51 -1021.797014 39.2348 BFGS: 134 12:44:51 -1024.433377 41.1698 BFGS: 135 12:44:51 -1027.222372 42.8677 BFGS: 136 12:44:51 -1030.082223 44.7655 BFGS: 137 12:44:52 -1033.055025 47.7488 BFGS: 138 12:44:52 -1035.963663 48.8934 BFGS: 139 12:44:52 -1039.005357 49.7458 BFGS: 140 12:44:52 -1042.048257 50.3473 BFGS: 141 12:44:52 -1045.102657 47.4277 BFGS: 142 12:44:52 -1048.081430 45.8203 BFGS: 143 12:44:52 -1050.865842 42.9345 BFGS: 144 12:44:52 -1053.517055 39.7067 BFGS: 145 12:44:52 -1055.982000 37.2201 BFGS: 146 12:44:52 -1058.285121 34.0992 BFGS: 147 12:44:53 -1060.461747 31.6663 BFGS: 148 12:44:53 -1062.500988 28.9816 BFGS: 149 12:44:53 -1064.460969 26.5617 BFGS: 150 12:44:53 -1066.376622 24.3823 BFGS: 151 12:44:53 -1068.234763 22.0475 BFGS: 152 12:44:53 -1070.126980 20.0499 BFGS: 153 12:44:53 -1072.011714 17.9987 BFGS: 154 12:44:53 -1073.923454 16.1044 BFGS: 155 12:44:53 -1075.873348 14.3786 BFGS: 156 12:44:53 -1077.889733 13.2783 BFGS: 157 12:44:53 -1080.018593 12.7867 BFGS: 158 12:44:53 -1082.150780 12.5966 BFGS: 159 12:44:53 -1084.274466 12.7210 BFGS: 160 12:44:53 -1086.285250 12.3287 BFGS: 161 12:44:53 -1088.247919 12.5257 BFGS: 162 12:44:53 -1090.110361 12.1893 BFGS: 163 12:44:53 -1091.903549 12.0518 BFGS: 164 12:44:54 -1093.627046 11.9703 BFGS: 165 12:44:54 -1095.288114 11.5459 BFGS: 166 12:44:54 -1096.899524 11.5240 BFGS: 167 12:44:54 -1098.444780 11.1957 BFGS: 168 12:44:54 -1099.957815 11.1961 BFGS: 169 12:44:54 -1101.395355 11.3424 BFGS: 170 12:44:54 -1102.789016 11.3764 BFGS: 171 12:44:54 -1104.112986 11.3881 BFGS: 172 12:44:54 -1105.370949 11.3672 BFGS: 173 12:44:54 -1106.576237 11.2954 BFGS: 174 12:44:54 -1107.708779 11.2027 BFGS: 175 12:44:54 -1108.809491 11.0976 BFGS: 176 12:44:54 -1109.845250 10.9843 BFGS: 177 12:44:54 -1110.849587 10.8404 BFGS: 178 12:44:54 -1111.811745 10.7381 BFGS: 179 12:44:54 -1112.739022 10.5653 BFGS: 180 12:44:55 -1113.636797 10.4648 BFGS: 181 12:44:55 -1114.505593 10.2603 BFGS: 182 12:44:55 -1115.347592 10.1390 BFGS: 183 12:44:55 -1116.166950 9.9189 BFGS: 184 12:44:55 -1116.962084 9.7682 BFGS: 185 12:44:55 -1117.737531 9.5149 BFGS: 186 12:44:55 -1118.492533 9.3685 BFGS: 187 12:44:55 -1119.226742 9.0294 BFGS: 188 12:44:56 -1119.945669 8.9087 BFGS: 189 12:44:56 -1120.642417 8.7406 BFGS: 190 12:44:56 -1121.325835 8.6407 BFGS: 191 12:44:56 -1121.990013 8.5416 BFGS: 192 12:44:56 -1122.641453 8.4427 BFGS: 193 12:44:56 -1123.275769 8.2837 BFGS: 194 12:44:56 -1123.898644 8.1630 BFGS: 195 12:44:56 -1124.504577 7.9521 BFGS: 196 12:44:56 -1125.100597 7.7932 BFGS: 197 12:44:57 -1125.680055 7.5732 BFGS: 198 12:44:57 -1126.249633 7.3413 BFGS: 199 12:44:57 -1126.806185 7.1220 BFGS: 200 12:44:57 -1127.353052 6.8380 BFGS: 201 12:44:57 -1127.890224 6.6046 BFGS: 202 12:44:57 -1128.419425 6.2901 BFGS: 203 12:44:57 -1128.941549 6.0409 BFGS: 204 12:44:57 -1129.457914 5.7080 BFGS: 205 12:44:58 -1129.969189 5.5544 BFGS: 206 12:44:58 -1130.476849 5.5009 BFGS: 207 12:44:58 -1130.980902 5.4511 BFGS: 208 12:44:58 -1131.483314 5.4041 BFGS: 209 12:44:58 -1131.983938 5.3629 BFGS: 210 12:44:58 -1132.480703 5.3236 BFGS: 211 12:44:59 -1132.964511 5.3014 BFGS: 212 12:44:59 -1133.435093 5.2702 BFGS: 213 12:44:59 -1133.893141 5.2417 BFGS: 214 12:44:59 -1134.337705 5.2126 BFGS: 215 12:45:00 -1134.767869 5.1782 BFGS: 216 12:45:00 -1135.182550 5.1942 BFGS: 217 12:45:00 -1135.581133 5.2263 BFGS: 218 12:45:00 -1135.965825 5.4333 BFGS: 219 12:45:00 -1136.336733 5.4652 BFGS: 220 12:45:00 -1136.700060 5.6445 BFGS: 221 12:45:00 -1137.055924 5.7043 BFGS: 222 12:45:00 -1137.411154 5.8521 BFGS: 223 12:45:00 -1137.763812 5.9434 BFGS: 224 12:45:01 -1138.120745 6.0558 BFGS: 225 12:45:01 -1138.477673 6.1735 BFGS: 226 12:45:01 -1138.840648 6.2622 BFGS: 227 12:45:01 -1139.205565 6.3914 BFGS: 228 12:45:01 -1139.575995 6.5998 BFGS: 229 12:45:01 -1139.949689 7.0759 BFGS: 230 12:45:01 -1140.327566 7.5373 BFGS: 231 12:45:02 -1140.708841 7.9374 BFGS: 232 12:45:02 -1141.094044 8.2992 BFGS: 233 12:45:02 -1141.484111 8.5674 BFGS: 234 12:45:02 -1141.879820 8.7603 BFGS: 235 12:45:02 -1142.282953 8.8383 BFGS: 236 12:45:02 -1142.694479 8.8450 BFGS: 237 12:45:02 -1143.116192 8.7503 BFGS: 238 12:45:02 -1143.548056 8.6271 BFGS: 239 12:45:03 -1143.990565 8.4329 BFGS: 240 12:45:03 -1144.442499 8.2767 BFGS: 241 12:45:03 -1144.903222 8.0598 BFGS: 242 12:45:03 -1145.369317 7.9245 BFGS: 243 12:45:03 -1145.841085 7.6801 BFGS: 244 12:45:03 -1146.315003 7.6681 BFGS: 245 12:45:03 -1146.793441 7.8548 BFGS: 246 12:45:04 -1147.274950 8.0512 BFGS: 247 12:45:04 -1147.784587 8.1271 BFGS: 248 12:45:04 -1148.332992 8.1075 BFGS: 249 12:45:04 -1148.950743 8.1725 BFGS: 250 12:45:04 -1149.567091 7.9830 BFGS: 251 12:45:04 -1150.219474 8.1394 BFGS: 252 12:45:04 -1150.829648 8.0698 BFGS: 253 12:45:05 -1151.438582 8.2182 BFGS: 254 12:45:05 -1152.024222 8.3027 BFGS: 255 12:45:05 -1152.616590 8.4341 BFGS: 256 12:45:05 -1153.207451 8.9638 BFGS: 257 12:45:05 -1153.816872 9.5773 BFGS: 258 12:45:05 -1154.449297 10.4254 BFGS: 259 12:45:05 -1155.108274 11.0483 BFGS: 260 12:45:06 -1155.808561 11.8156 BFGS: 261 12:45:06 -1156.540919 12.3801 BFGS: 262 12:45:06 -1157.339320 13.0512 BFGS: 263 12:45:06 -1158.191307 13.3084 BFGS: 264 12:45:06 -1159.214829 13.6002 BFGS: 265 12:45:06 -1160.335945 12.3415 BFGS: 266 12:45:06 -1161.254745 11.5569 BFGS: 267 12:45:06 -1162.056987 11.2057 BFGS: 268 12:45:07 -1162.795432 10.9704 BFGS: 269 12:45:07 -1163.472504 10.2022 BFGS: 270 12:45:07 -1164.074028 9.3428 BFGS: 271 12:45:07 -1164.609513 8.2141 BFGS: 272 12:45:07 -1165.083237 7.2422 BFGS: 273 12:45:08 -1165.487938 6.0460 BFGS: 274 12:45:08 -1165.831033 5.4038 BFGS: 275 12:45:08 -1166.126598 4.8516 BFGS: 276 12:45:08 -1166.397342 4.7938 BFGS: 277 12:45:08 -1166.653894 4.7120 BFGS: 278 12:45:08 -1166.912202 4.5592 BFGS: 279 12:45:08 -1167.174630 4.8789 BFGS: 280 12:45:08 -1167.449332 5.2461 BFGS: 281 12:45:08 -1167.740158 6.0934 BFGS: 282 12:45:09 -1168.051894 7.0619 BFGS: 283 12:45:09 -1168.383070 8.0355 BFGS: 284 12:45:09 -1168.733061 8.9791 BFGS: 285 12:45:09 -1169.093745 9.9523 BFGS: 286 12:45:09 -1169.460285 10.9406 BFGS: 287 12:45:09 -1169.859369 11.9204 BFGS: 288 12:45:09 -1170.318115 12.8772 BFGS: 289 12:45:09 -1170.869496 13.7661 BFGS: 290 12:45:09 -1171.548378 14.7278 BFGS: 291 12:45:10 -1172.228166 15.6245 BFGS: 292 12:45:10 -1172.899757 16.4547 BFGS: 293 12:45:10 -1173.560138 17.1260 BFGS: 294 12:45:10 -1174.186904 17.4748 BFGS: 295 12:45:10 -1174.710496 16.9080 BFGS: 296 12:45:11 -1175.191403 15.2930 BFGS: 297 12:45:11 -1175.823392 13.4888 BFGS: 298 12:45:11 -1176.612770 13.9550 BFGS: 299 12:45:11 -1177.397459 14.3591 BFGS: 300 12:45:11 -1178.215158 14.2986 BFGS: 301 12:45:11 -1178.941953 14.2637 BFGS: 302 12:45:11 -1179.652136 14.3589 BFGS: 303 12:45:11 -1180.354773 14.2573 BFGS: 304 12:45:12 -1181.038413 14.3936 BFGS: 305 12:45:12 -1181.696838 14.2260 BFGS: 306 12:45:12 -1182.330516 14.3639 BFGS: 307 12:45:12 -1182.935232 14.3887 BFGS: 308 12:45:12 -1183.515146 14.4456 BFGS: 309 12:45:12 -1184.067348 14.4535 BFGS: 310 12:45:12 -1184.595951 14.4228 BFGS: 311 12:45:12 -1185.101603 14.3734 BFGS: 312 12:45:13 -1185.586343 14.2769 BFGS: 313 12:45:13 -1186.052545 14.1763 BFGS: 314 12:45:13 -1186.500883 14.0274 BFGS: 315 12:45:13 -1186.935551 13.8790 BFGS: 316 12:45:13 -1187.355114 13.6884 BFGS: 317 12:45:13 -1187.764438 13.4981 BFGS: 318 12:45:14 -1188.161646 13.3839 BFGS: 319 12:45:14 -1188.549714 13.2571 BFGS: 320 12:45:14 -1188.928872 13.1992 BFGS: 321 12:45:14 -1189.299764 13.0816 BFGS: 322 12:45:14 -1189.664175 13.0202 BFGS: 323 12:45:14 -1190.019772 12.8946 BFGS: 324 12:45:14 -1190.371223 12.8278 BFGS: 325 12:45:14 -1190.712237 12.7001 BFGS: 326 12:45:14 -1191.053487 12.6179 BFGS: 327 12:45:15 -1191.380964 12.4947 BFGS: 328 12:45:15 -1191.712465 12.3726 BFGS: 329 12:45:15 -1192.027016 12.2778 BFGS: 330 12:45:15 -1192.347153 12.0995 BFGS: 331 12:45:15 -1192.652325 12.0183 BFGS: 332 12:45:15 -1192.959634 11.8103 BFGS: 333 12:45:15 -1193.256501 11.7137 BFGS: 334 12:45:16 -1193.552773 11.4777 BFGS: 335 12:45:16 -1193.840773 11.3621 BFGS: 336 12:45:16 -1194.126134 11.0950 BFGS: 337 12:45:16 -1194.404993 10.9575 BFGS: 338 12:45:16 -1194.680293 10.6460 BFGS: 339 12:45:16 -1194.949467 10.4900 BFGS: 340 12:45:16 -1195.215910 10.1323 BFGS: 341 12:45:16 -1195.477008 9.9411 BFGS: 342 12:45:17 -1195.736499 9.5537 BFGS: 343 12:45:17 -1195.992342 9.3221 BFGS: 344 12:45:17 -1196.251392 8.9368 BFGS: 345 12:45:17 -1196.509677 8.7944 BFGS: 346 12:45:17 -1196.778498 8.7125 BFGS: 347 12:45:17 -1197.052857 8.6461 BFGS: 348 12:45:17 -1197.347169 8.4540 BFGS: 349 12:45:18 -1197.659041 8.2831 BFGS: 350 12:45:18 -1198.005019 7.9004 BFGS: 351 12:45:18 -1198.390354 8.1850 BFGS: 352 12:45:18 -1198.813908 8.4866 BFGS: 353 12:45:18 -1199.221964 8.6267 BFGS: 354 12:45:18 -1199.551824 8.7463 BFGS: 355 12:45:18 -1199.855020 8.6784 BFGS: 356 12:45:18 -1200.134605 8.6897 BFGS: 357 12:45:18 -1200.404439 8.5257 BFGS: 358 12:45:19 -1200.663394 8.4094 BFGS: 359 12:45:19 -1200.918976 8.1848 BFGS: 360 12:45:19 -1201.165270 7.9677 BFGS: 361 12:45:19 -1201.410903 7.6939 BFGS: 362 12:45:19 -1201.647641 7.4177 BFGS: 363 12:45:19 -1201.885239 7.3481 BFGS: 364 12:45:19 -1202.114473 7.3296 BFGS: 365 12:45:19 -1202.345539 7.2945 BFGS: 366 12:45:20 -1202.569482 7.2351 BFGS: 367 12:45:20 -1202.795476 7.1657 BFGS: 368 12:45:20 -1203.016190 7.0703 BFGS: 369 12:45:20 -1203.238865 6.9606 BFGS: 370 12:45:20 -1203.457709 6.8184 BFGS: 371 12:45:20 -1203.677581 6.6440 BFGS: 372 12:45:20 -1203.895259 6.4322 BFGS: 373 12:45:20 -1204.112309 6.1646 BFGS: 374 12:45:21 -1204.327602 5.8347 BFGS: 375 12:45:21 -1204.540049 5.3906 BFGS: 376 12:45:21 -1204.748785 4.8678 BFGS: 377 12:45:21 -1204.952667 4.1402 BFGS: 378 12:45:21 -1205.153094 3.9452 BFGS: 379 12:45:22 -1205.346749 4.1465 BFGS: 380 12:45:22 -1205.534573 4.3994 BFGS: 381 12:45:22 -1205.683449 4.6725 BFGS: 382 12:45:22 -1205.807272 4.6680 BFGS: 383 12:45:22 -1205.935963 4.6172 BFGS: 384 12:45:23 -1206.055452 4.4527 BFGS: 385 12:45:23 -1206.176623 4.2304 BFGS: 386 12:45:23 -1206.288329 3.9538 BFGS: 387 12:45:23 -1206.395939 3.6504 BFGS: 388 12:45:23 -1206.491455 3.2845 BFGS: 389 12:45:23 -1206.576965 2.9232 BFGS: 390 12:45:23 -1206.648070 2.4625 BFGS: 391 12:45:24 -1206.709140 1.9830 BFGS: 392 12:45:24 -1206.756294 1.6472 BFGS: 393 12:45:24 -1206.802775 1.7682 BFGS: 394 12:45:24 -1206.848346 1.7803 BFGS: 395 12:45:24 -1206.889006 1.8927 BFGS: 396 12:45:24 -1206.921603 1.8449 BFGS: 397 12:45:24 -1206.946687 1.8948 BFGS: 398 12:45:25 -1206.971580 1.6825 BFGS: 399 12:45:25 -1207.000027 1.5330 BFGS: 400 12:45:25 -1207.022661 1.4401 BFGS: 401 12:45:25 -1207.043483 1.5607 BFGS: 402 12:45:25 -1207.065065 1.4466 BFGS: 403 12:45:25 -1207.088230 1.4908 BFGS: 404 12:45:25 -1207.109195 1.6105 BFGS: 405 12:45:25 -1207.124258 1.5313 BFGS: 406 12:45:26 -1207.139206 1.3737 BFGS: 407 12:45:26 -1207.153478 1.2538 BFGS: 408 12:45:26 -1207.165867 1.1955 BFGS: 409 12:45:26 -1207.176256 1.2590 BFGS: 410 12:45:26 -1207.185257 1.2487 BFGS: 411 12:45:27 -1207.191946 1.1635 BFGS: 412 12:45:27 -1207.197981 1.1522 BFGS: 413 12:45:27 -1207.203370 1.2265 BFGS: 414 12:45:27 -1207.209639 1.2310 BFGS: 415 12:45:28 -1207.215039 1.1996 BFGS: 416 12:45:28 -1207.219392 1.0755 BFGS: 417 12:45:28 -1207.222728 0.9788 BFGS: 418 12:45:28 -1207.226334 0.8886 BFGS: 419 12:45:28 -1207.230384 0.9314 BFGS: 420 12:45:29 -1207.235002 0.9261 BFGS: 421 12:45:29 -1207.239196 0.8639 BFGS: 422 12:45:29 -1207.243931 0.8372 BFGS: 423 12:45:29 -1207.248226 0.8418 BFGS: 424 12:45:29 -1207.253829 0.9361 BFGS: 425 12:45:29 -1207.258355 0.9334 BFGS: 426 12:45:30 -1207.264785 1.0733 BFGS: 427 12:45:30 -1207.269909 1.2053 BFGS: 428 12:45:30 -1207.278226 1.3575 BFGS: 429 12:45:30 -1207.286226 1.3940 BFGS: 430 12:45:30 -1207.299217 1.3951 BFGS: 431 12:45:31 -1207.313603 1.5286 BFGS: 432 12:45:31 -1207.329250 1.6522 BFGS: 433 12:45:31 -1207.345806 1.7668 BFGS: 434 12:45:31 -1207.363393 1.8799 BFGS: 435 12:45:31 -1207.380997 1.9830 BFGS: 436 12:45:31 -1207.399921 2.0716 BFGS: 437 12:45:32 -1207.418512 2.1456 BFGS: 438 12:45:32 -1207.439842 2.1915 BFGS: 439 12:45:32 -1207.460171 2.2290 BFGS: 440 12:45:32 -1207.485911 2.2212 BFGS: 441 12:45:32 -1207.508757 2.2339 BFGS: 442 12:45:32 -1207.541710 2.1711 BFGS: 443 12:45:32 -1207.571961 2.1668 BFGS: 444 12:45:33 -1207.621248 2.2466 BFGS: 445 12:45:33 -1207.663711 2.3386 BFGS: 446 12:45:33 -1207.726244 2.3801 BFGS: 447 12:45:33 -1207.780481 2.1989 BFGS: 448 12:45:33 -1207.845823 2.0447 BFGS: 449 12:45:33 -1207.923074 1.7183 BFGS: 450 12:45:34 -1207.988675 1.7680 BFGS: 451 12:45:34 -1208.044026 1.6184 BFGS: 452 12:45:34 -1208.104563 1.7676 BFGS: 453 12:45:34 -1208.159758 2.0135 BFGS: 454 12:45:34 -1208.207553 1.9855 BFGS: 455 12:45:34 -1208.252824 1.9392 BFGS: 456 12:45:34 -1208.285480 2.0869 BFGS: 457 12:45:35 -1208.313329 1.7171 BFGS: 458 12:45:35 -1208.343662 1.8071 BFGS: 459 12:45:35 -1208.365415 1.7426 BFGS: 460 12:45:35 -1208.387355 1.7759 BFGS: 461 12:45:35 -1208.407930 1.7720 BFGS: 462 12:45:35 -1208.429037 1.7183 BFGS: 463 12:45:35 -1208.449151 1.6151 BFGS: 464 12:45:36 -1208.469616 1.4630 BFGS: 465 12:45:36 -1208.488741 1.2787 BFGS: 466 12:45:36 -1208.507507 1.1735 BFGS: 467 12:45:36 -1208.523398 1.3502 BFGS: 468 12:45:36 -1208.535700 1.3358 BFGS: 469 12:45:36 -1208.550690 1.1717 BFGS: 470 12:45:37 -1208.562372 1.0344 BFGS: 471 12:45:37 -1208.573802 0.9940 BFGS: 472 12:45:37 -1208.586476 1.1050 BFGS: 473 12:45:37 -1208.597282 1.0578 BFGS: 474 12:45:37 -1208.605926 1.0806 BFGS: 475 12:45:37 -1208.610731 1.0556 BFGS: 476 12:45:37 -1208.614637 1.0049 BFGS: 477 12:45:38 -1208.617612 0.9005 BFGS: 478 12:45:38 -1208.620466 0.8064 BFGS: 479 12:45:38 -1208.623473 0.7291 BFGS: 480 12:45:38 -1208.626341 0.7357 BFGS: 481 12:45:38 -1208.628654 0.8216 BFGS: 482 12:45:39 -1208.630348 0.8507 BFGS: 483 12:45:39 -1208.631860 0.8591 BFGS: 484 12:45:39 -1208.633444 0.8383 BFGS: 485 12:45:39 -1208.634971 0.8153 BFGS: 486 12:45:39 -1208.636409 0.7749 BFGS: 487 12:45:39 -1208.637703 0.7381 BFGS: 488 12:45:39 -1208.638937 0.6950 BFGS: 489 12:45:40 -1208.640148 0.6605 BFGS: 490 12:45:40 -1208.641254 0.6293 BFGS: 491 12:45:40 -1208.642298 0.6197 BFGS: 492 12:45:40 -1208.643118 0.6242 BFGS: 493 12:45:40 -1208.643770 0.6422 BFGS: 494 12:45:40 -1208.644265 0.6435 BFGS: 495 12:45:41 -1208.644784 0.6293 BFGS: 496 12:45:41 -1208.645334 0.5928 BFGS: 497 12:45:41 -1208.645941 0.5331 BFGS: 498 12:45:41 -1208.646474 0.4888 BFGS: 499 12:45:41 -1208.646947 0.4727 BFGS: 500 12:45:41 -1208.647390 0.4630 BFGS: 501 12:45:42 -1208.647862 0.4592 BFGS: 502 12:45:42 -1208.648387 0.4605 BFGS: 503 12:45:42 -1208.648973 0.4640 BFGS: 504 12:45:42 -1208.649581 0.4621 BFGS: 505 12:45:42 -1208.650125 0.4672 BFGS: 506 12:45:42 -1208.650540 0.4652 BFGS: 507 12:45:43 -1208.650874 0.4530 BFGS: 508 12:45:43 -1208.651251 0.4332 BFGS: 509 12:45:43 -1208.651792 0.4315 BFGS: 510 12:45:43 -1208.652656 0.4263 BFGS: 511 12:45:43 -1208.653853 0.4293 BFGS: 512 12:45:43 -1208.655057 0.4402 BFGS: 513 12:45:44 -1208.655860 0.4376 BFGS: 514 12:45:44 -1208.656274 0.4209 BFGS: 515 12:45:44 -1208.656586 0.4164 BFGS: 516 12:45:44 -1208.656984 0.4128 BFGS: 517 12:45:44 -1208.657632 0.4032 BFGS: 518 12:45:44 -1208.658676 0.3781 BFGS: 519 12:45:45 -1208.660267 0.3534 BFGS: 520 12:45:45 -1208.662510 0.3128 BFGS: 521 12:45:45 -1208.664878 0.2574 BFGS: 522 12:45:45 -1208.667206 0.2436 BFGS: 523 12:45:45 -1208.669282 0.2044 BFGS: 524 12:45:45 -1208.670861 0.1528 BFGS: 525 12:45:46 -1208.671744 0.1503 BFGS: 526 12:45:46 -1208.672253 0.1511 BFGS: 527 12:45:46 -1208.672612 0.1653 BFGS: 528 12:45:46 -1208.672848 0.1542 BFGS: 529 12:45:46 -1208.673051 0.1624 BFGS: 530 12:45:46 -1208.673221 0.1509 BFGS: 531 12:45:47 -1208.673375 0.1437 BFGS: 532 12:45:47 -1208.673583 0.1198 BFGS: 533 12:45:47 -1208.673881 0.1053 BFGS: 534 12:45:47 -1208.674300 0.1041 BFGS: 535 12:45:47 -1208.674655 0.0885 BFGS: 536 12:45:47 -1208.674785 0.0483 BFGS: 537 12:45:47 -1208.674832 0.0139 BFGS: 538 12:45:48 -1208.674838 0.0097 BFGS: 539 12:45:48 -1208.674840 0.0048 BFGS: 540 12:45:48 -1208.674841 0.0028 BFGS: 541 12:45:48 -1208.674841 0.0019 BFGS: 542 12:45:48 -1208.674841 0.0020 BFGS: 543 12:45:48 -1208.674841 0.0016 BFGS: 544 12:45:48 -1208.674841 0.0007 BFGS: 545 12:45:49 -1208.674841 0.0004 BFGS: 546 12:45:49 -1208.674842 0.0003 BFGS: 547 12:45:49 -1208.674842 0.0002 BFGS: 548 12:45:49 -1208.674842 0.0001 BFGS: 549 12:45:49 -1208.674842 0.0000 BFGS: 550 12:45:49 -1208.674842 0.0000 BFGS: 551 12:45:49 -1208.674842 0.0000 BFGS: 552 12:45:49 -1208.674842 0.0000 BFGS: 553 12:45:50 -1208.674842 0.0000 BFGS: 554 12:45:50 -1208.674842 0.0000 BFGS: 555 12:45:50 -1208.674842 0.0000 BFGS: 556 12:45:50 -1208.674842 0.0000 BFGS: 557 12:45:50 -1208.674842 0.0000 BFGS: 558 12:45:50 -1208.674842 0.0000 BFGS: 559 12:45:50 -1208.674842 0.0000 BFGS: 560 12:45:51 -1208.674842 0.0000 BFGS: 561 12:45:51 -1208.674842 0.0000 BFGS: 562 12:45:51 -1208.674842 0.0000 BFGS: 563 12:45:51 -1208.674842 0.0000 BFGS: 564 12:45:51 -1208.674842 0.0000 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