element(s): ['O', 'V'] AFLOW prototype label: A5B3_aP32_2_10i_6i 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'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.972', '0.39094977', '0.60800828', '90.043', '149.377', '89.9534', '0.98818359', '0.72629029', '0.99536266', '0.51161987', '0.22485768', '0.0028276914', '0.39082215', '0.452157', '0.45593939', '0.10989826', '0.95278889', '0.5452088', '0.67369132', '0.84384171', '0.96719345', '0.82767277', '0.34343487', '0.034648457', '0.25603964', '0.51558362', '0.81259646', '0.24485346', '0.015566874', '0.18893935', '0.76159154', '0.54420966', '0.48828621', '0.73802411', '0.043942421', '0.51084001', '0.23058345', '0.22579841', '0.33271124', '0.26961361', '0.72611228', '0.66788284', '0.35466061', '0.45870264', '0.1579298', '0.14472852', '0.95857353', '0.84212988', '0.72539175', '0.76514328', '0.26019184', '0.77476858', '0.2645545', '0.73948589'] 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', 'V', 'V', 'V', 'V', 'V', 'V'] representative atom coordinates = [[0.01181641 0.72629029 0.00463734] [0.48838013 0.22485768 0.99717231] [0.60917785 0.452157 0.54406061] [0.89010174 0.95278889 0.4547912 ] [0.32630868 0.84384171 0.03280655] [0.17232723 0.34343487 0.96535154] [0.74396036 0.51558362 0.18740354] [0.75514654 0.01556687 0.81106065] [0.23840846 0.54420966 0.51171379] [0.26197589 0.04394242 0.48915999] [0.76941655 0.22579841 0.66728876] [0.73038639 0.72611228 0.33211716] [0.64533939 0.45870264 0.8420702 ] [0.85527148 0.95857353 0.15787012] [0.27460825 0.76514328 0.73980816] [0.22523142 0.2645545 0.26051411]] spacegroup = 2 cell = [[14.972, 0, 0], [-0.0047606255163301, 5.8532980640358, 0], [-7.8335599661783, 0.00046058222838506, 4.6369998548795]] ========================================= Step Time Energy fmax BFGS: 0 18:13:27 -80.879750 400.5533 BFGS: 1 18:13:28 -190.110688 164.1268 BFGS: 2 18:13:28 -236.258295 161.0330 BFGS: 3 18:13:28 -261.335064 167.2697 BFGS: 4 18:13:28 -282.109864 167.3241 BFGS: 5 18:13:29 -303.282792 125.9619 BFGS: 6 18:13:29 -322.312097 114.4630 BFGS: 7 18:13:30 -337.729223 101.9331 BFGS: 8 18:13:30 -349.206149 90.4575 BFGS: 9 18:13:31 -359.415711 81.9362 BFGS: 10 18:13:32 -367.932860 74.7941 BFGS: 11 18:13:32 -375.881069 67.3401 BFGS: 12 18:13:33 -383.392277 61.0877 BFGS: 13 18:13:34 -390.356226 54.4029 BFGS: 14 18:13:35 -397.465240 49.1094 BFGS: 15 18:13:36 -404.325488 43.5263 BFGS: 16 18:13:37 -411.118885 38.8528 BFGS: 17 18:13:37 -417.828043 34.5547 BFGS: 18 18:13:38 -424.195694 30.8390 BFGS: 19 18:13:39 -430.415605 27.5116 BFGS: 20 18:13:40 -436.360854 24.7417 BFGS: 21 18:13:40 -442.186366 22.3846 BFGS: 22 18:13:41 -447.858216 20.4716 BFGS: 23 18:13:42 -453.484356 18.8629 BFGS: 24 18:13:43 -459.119313 17.8924 BFGS: 25 18:13:44 -464.781507 17.6550 BFGS: 26 18:13:44 -470.558999 17.9685 BFGS: 27 18:13:45 -476.553908 18.1882 BFGS: 28 18:13:45 -482.851197 17.1926 BFGS: 29 18:13:45 -488.028484 15.6387 BFGS: 30 18:13:46 -492.225501 12.7454 BFGS: 31 18:13:47 -494.958107 12.9830 BFGS: 32 18:13:47 -497.474969 13.1574 BFGS: 33 18:13:48 -499.872748 13.2894 BFGS: 34 18:13:49 -502.192426 13.3988 BFGS: 35 18:13:50 -504.447403 13.4884 BFGS: 36 18:13:51 -506.639625 13.6537 BFGS: 37 18:13:52 -508.777673 13.8092 BFGS: 38 18:13:52 -510.877715 13.9559 BFGS: 39 18:13:53 -512.950202 14.0988 BFGS: 40 18:13:55 -515.007571 14.2379 BFGS: 41 18:13:55 -517.059669 14.3751 BFGS: 42 18:13:56 -519.110914 14.5071 BFGS: 43 18:13:57 -521.158722 14.6270 BFGS: 44 18:13:57 -523.204150 14.7413 BFGS: 45 18:13:58 -525.241347 14.8397 BFGS: 46 18:13:58 -527.273176 14.9319 BFGS: 47 18:13:59 -529.291442 15.0055 BFGS: 48 18:14:00 -531.283167 15.0714 BFGS: 49 18:14:01 -533.237016 15.1170 BFGS: 50 18:14:02 -535.168162 15.1547 BFGS: 51 18:14:03 -537.088037 15.1792 BFGS: 52 18:14:04 -539.012473 15.1960 BFGS: 53 18:14:05 -540.938769 15.1995 BFGS: 54 18:14:06 -542.864922 15.1893 BFGS: 55 18:14:08 -544.787803 15.1625 BFGS: 56 18:14:09 -546.705082 15.1223 BFGS: 57 18:14:09 -548.610790 15.0636 BFGS: 58 18:14:11 -550.499134 14.9931 BFGS: 59 18:14:12 -552.368926 15.4888 BFGS: 60 18:14:12 -554.211626 16.5131 BFGS: 61 18:14:13 -556.031759 17.5207 BFGS: 62 18:14:14 -557.818502 18.5472 BFGS: 63 18:14:15 -559.575345 19.5266 BFGS: 64 18:14:15 -561.301040 20.4792 BFGS: 65 18:14:16 -563.000562 21.3343 BFGS: 66 18:14:18 -564.682432 22.1972 BFGS: 67 18:14:19 -566.353289 22.8983 BFGS: 68 18:14:21 -568.023386 23.6350 BFGS: 69 18:14:22 -569.698042 24.2600 BFGS: 70 18:14:23 -571.378333 24.9041 BFGS: 71 18:14:24 -573.063894 25.4631 BFGS: 72 18:14:24 -574.751157 26.0781 BFGS: 73 18:14:25 -576.440635 26.5723 BFGS: 74 18:14:26 -578.127223 27.2038 BFGS: 75 18:14:26 -579.813837 27.6172 BFGS: 76 18:14:27 -581.496289 28.2284 BFGS: 77 18:14:28 -583.175971 28.6254 BFGS: 78 18:14:29 -584.852979 29.1584 BFGS: 79 18:14:29 -586.525253 29.5481 BFGS: 80 18:14:31 -588.197666 30.0163 BFGS: 81 18:14:32 -589.866461 30.3982 BFGS: 82 18:14:33 -591.538781 30.8055 BFGS: 83 18:14:33 -593.210172 31.1986 BFGS: 84 18:14:34 -594.888785 31.5636 BFGS: 85 18:14:35 -596.569613 31.9529 BFGS: 86 18:14:36 -598.252969 32.3358 BFGS: 87 18:14:37 -599.927264 32.7254 BFGS: 88 18:14:38 -601.544167 33.3298 BFGS: 89 18:14:40 -603.050522 33.7597 BFGS: 90 18:14:41 -604.440236 34.6782 BFGS: 91 18:14:42 -605.771658 35.0925 BFGS: 92 18:14:43 -607.074240 35.7185 BFGS: 93 18:14:43 -608.372650 36.4485 BFGS: 94 18:14:44 -609.669319 36.6616 BFGS: 95 18:14:45 -610.968251 37.5633 BFGS: 96 18:14:45 -612.269474 37.7829 BFGS: 97 18:14:46 -613.572204 38.5796 BFGS: 98 18:14:47 -614.875258 38.8494 BFGS: 99 18:14:48 -616.173148 39.5634 BFGS: 100 18:14:48 -617.474495 39.8066 BFGS: 101 18:14:49 -618.773820 40.3727 BFGS: 102 18:14:49 -620.082901 40.7441 BFGS: 103 18:14:50 -621.399592 41.2035 BFGS: 104 18:14:51 -622.725952 41.6373 BFGS: 105 18:14:52 -624.046698 42.0649 BFGS: 106 18:14:53 -625.331549 42.6856 BFGS: 107 18:14:55 -626.658470 43.2028 BFGS: 108 18:14:56 -628.012504 43.5415 BFGS: 109 18:14:58 -629.404426 44.3340 BFGS: 110 18:14:59 -630.838105 44.8920 BFGS: 111 18:14:59 -632.309282 45.6567 BFGS: 112 18:15:00 -633.818552 46.1552 BFGS: 113 18:15:01 -635.363788 46.7806 BFGS: 114 18:15:02 -636.952917 47.2518 BFGS: 115 18:15:02 -638.582264 47.7044 BFGS: 116 18:15:03 -640.270037 48.1612 BFGS: 117 18:15:03 -642.005857 48.4656 BFGS: 118 18:15:04 -643.806126 48.8798 BFGS: 119 18:15:04 -645.643849 49.0528 BFGS: 120 18:15:05 -647.515626 49.3355 BFGS: 121 18:15:06 -649.376338 49.3482 BFGS: 122 18:15:07 -651.223938 49.4166 BFGS: 123 18:15:07 -653.056953 49.2728 BFGS: 124 18:15:08 -654.911958 49.1468 BFGS: 125 18:15:08 -656.804130 48.9033 BFGS: 126 18:15:09 -658.712220 48.6212 BFGS: 127 18:15:09 -660.553026 48.2775 BFGS: 128 18:15:10 -662.299662 47.8495 BFGS: 129 18:15:10 -663.993393 47.3591 BFGS: 130 18:15:11 -665.610706 46.8395 BFGS: 131 18:15:12 -667.196900 46.1846 BFGS: 132 18:15:13 -668.730062 45.5809 BFGS: 133 18:15:13 -670.234442 44.7301 BFGS: 134 18:15:14 -671.710998 43.9303 BFGS: 135 18:15:14 -673.162253 42.8343 BFGS: 136 18:15:15 -674.622647 41.6109 BFGS: 137 18:15:15 -676.080095 40.0802 BFGS: 138 18:15:16 -677.579200 38.2601 BFGS: 139 18:15:17 -679.104367 37.9044 BFGS: 140 18:15:18 -680.673421 37.4909 BFGS: 141 18:15:18 -682.273738 37.0795 BFGS: 142 18:15:19 -683.948696 36.6605 BFGS: 143 18:15:20 -685.680614 36.1457 BFGS: 144 18:15:21 -687.452452 35.5897 BFGS: 145 18:15:21 -689.248034 35.0060 BFGS: 146 18:15:22 -691.098205 34.6286 BFGS: 147 18:15:22 -692.998755 33.9808 BFGS: 148 18:15:23 -694.816239 33.4394 BFGS: 149 18:15:23 -696.704269 32.6469 BFGS: 150 18:15:25 -698.491289 32.1629 BFGS: 151 18:15:25 -700.359283 31.4990 BFGS: 152 18:15:26 -702.256348 31.0764 BFGS: 153 18:15:26 -704.228557 30.4054 BFGS: 154 18:15:27 -706.280080 30.0110 BFGS: 155 18:15:27 -708.447506 29.3346 BFGS: 156 18:15:27 -710.606597 28.7132 BFGS: 157 18:15:28 -712.624879 28.1632 BFGS: 158 18:15:29 -714.600769 27.6299 BFGS: 159 18:15:29 -716.533836 26.8597 BFGS: 160 18:15:30 -718.505629 26.9854 BFGS: 161 18:15:30 -720.525886 26.4535 BFGS: 162 18:15:31 -722.620471 25.5273 BFGS: 163 18:15:32 -724.721883 25.2708 BFGS: 164 18:15:32 -726.829533 24.3396 BFGS: 165 18:15:33 -728.959993 24.0145 BFGS: 166 18:15:33 -731.108454 23.4862 BFGS: 167 18:15:34 -733.322860 23.2324 BFGS: 168 18:15:34 -735.483533 23.1666 BFGS: 169 18:15:35 -737.485481 23.0162 BFGS: 170 18:15:35 -739.574141 22.1224 BFGS: 171 18:15:36 -741.618878 21.3690 BFGS: 172 18:15:37 -743.596467 20.7362 BFGS: 173 18:15:37 -745.484212 20.1519 BFGS: 174 18:15:38 -747.312335 19.5448 BFGS: 175 18:15:38 -749.125182 18.8462 BFGS: 176 18:15:39 -750.936155 18.2146 BFGS: 177 18:15:39 -752.800730 18.0336 BFGS: 178 18:15:40 -754.721794 18.0964 BFGS: 179 18:15:41 -756.747929 18.1384 BFGS: 180 18:15:42 -758.829040 18.0147 BFGS: 181 18:15:43 -760.970105 17.7819 BFGS: 182 18:15:44 -763.110373 17.4018 BFGS: 183 18:15:44 -765.258074 16.8116 BFGS: 184 18:15:45 -767.247937 16.1040 BFGS: 185 18:15:45 -769.051339 14.7813 BFGS: 186 18:15:46 -770.678914 12.8652 BFGS: 187 18:15:46 -771.950991 11.0004 BFGS: 188 18:15:47 -772.980109 9.9194 BFGS: 189 18:15:47 -773.900014 8.3587 BFGS: 190 18:15:48 -774.836316 8.4763 BFGS: 191 18:15:48 -775.799027 8.8019 BFGS: 192 18:15:48 -776.670852 9.0506 BFGS: 193 18:15:49 -777.549839 9.2532 BFGS: 194 18:15:49 -778.536060 9.7235 BFGS: 195 18:15:50 -779.481392 10.3724 BFGS: 196 18:15:50 -780.310055 10.8665 BFGS: 197 18:15:50 -780.990587 10.8690 BFGS: 198 18:15:51 -781.678875 10.8468 BFGS: 199 18:15:51 -782.393338 11.0846 BFGS: 200 18:15:52 -783.133860 12.0693 BFGS: 201 18:15:52 -783.896963 12.8863 BFGS: 202 18:15:53 -784.626848 13.8529 BFGS: 203 18:15:53 -785.326070 13.7629 BFGS: 204 18:15:54 -785.972246 14.5585 BFGS: 205 18:15:54 -786.619966 13.9303 BFGS: 206 18:15:54 -787.258204 14.0082 BFGS: 207 18:15:55 -787.907192 13.3054 BFGS: 208 18:15:56 -788.555816 13.1780 BFGS: 209 18:15:56 -789.205946 12.7993 BFGS: 210 18:15:56 -789.853441 12.4274 BFGS: 211 18:15:56 -790.496294 12.7993 BFGS: 212 18:15:57 -791.137667 12.6653 BFGS: 213 18:15:57 -791.766876 12.7733 BFGS: 214 18:15:58 -792.392759 12.6258 BFGS: 215 18:15:58 -792.997289 12.5851 BFGS: 216 18:15:58 -793.594313 12.2990 BFGS: 217 18:15:59 -794.161498 12.1349 BFGS: 218 18:15:59 -794.713182 11.6896 BFGS: 219 18:15:59 -795.228334 11.4076 BFGS: 220 18:16:00 -795.722508 10.8607 BFGS: 221 18:16:00 -796.182964 10.4662 BFGS: 222 18:16:01 -796.621188 10.4433 BFGS: 223 18:16:01 -797.035859 10.4140 BFGS: 224 18:16:02 -797.434344 10.5204 BFGS: 225 18:16:02 -797.818830 10.5325 BFGS: 226 18:16:03 -798.192939 10.6208 BFGS: 227 18:16:03 -798.561247 10.6640 BFGS: 228 18:16:04 -798.923537 10.7576 BFGS: 229 18:16:04 -799.283719 10.8294 BFGS: 230 18:16:05 -799.638662 10.9441 BFGS: 231 18:16:05 -799.991140 11.0442 BFGS: 232 18:16:06 -800.341020 11.1740 BFGS: 233 18:16:06 -800.707956 11.2710 BFGS: 234 18:16:06 -801.096089 11.3802 BFGS: 235 18:16:07 -801.505127 11.4470 BFGS: 236 18:16:07 -801.940743 11.5360 BFGS: 237 18:16:08 -802.394490 11.8878 BFGS: 238 18:16:08 -802.872562 11.9427 BFGS: 239 18:16:09 -803.387529 11.8455 BFGS: 240 18:16:09 -803.887482 11.4314 BFGS: 241 18:16:10 -804.359618 11.0093 BFGS: 242 18:16:10 -804.787187 10.5951 BFGS: 243 18:16:10 -805.244595 9.9666 BFGS: 244 18:16:11 -805.683333 9.3952 BFGS: 245 18:16:11 -806.136407 8.7158 BFGS: 246 18:16:11 -806.565448 8.0849 BFGS: 247 18:16:12 -806.991901 7.6066 BFGS: 248 18:16:12 -807.380424 7.4512 BFGS: 249 18:16:12 -807.742554 7.8134 BFGS: 250 18:16:13 -808.051998 8.1574 BFGS: 251 18:16:13 -808.305838 8.3264 BFGS: 252 18:16:14 -808.525039 8.3867 BFGS: 253 18:16:14 -808.709869 8.1359 BFGS: 254 18:16:15 -808.895649 7.8343 BFGS: 255 18:16:16 -809.082812 7.8607 BFGS: 256 18:16:16 -809.283292 7.7394 BFGS: 257 18:16:16 -809.489025 7.3616 BFGS: 258 18:16:17 -809.696345 6.4967 BFGS: 259 18:16:17 -809.855556 5.4006 BFGS: 260 18:16:18 -809.951414 4.6899 BFGS: 261 18:16:18 -810.059196 5.1707 BFGS: 262 18:16:19 -810.145635 5.2633 BFGS: 263 18:16:19 -810.195087 5.5699 BFGS: 264 18:16:20 -810.252898 5.4209 BFGS: 265 18:16:20 -810.330535 4.7930 BFGS: 266 18:16:20 -810.397680 4.4222 BFGS: 267 18:16:21 -810.511381 4.4748 BFGS: 268 18:16:22 -810.614940 4.0764 BFGS: 269 18:16:22 -810.669141 3.7030 BFGS: 270 18:16:22 -810.707746 3.2016 BFGS: 271 18:16:23 -810.739002 2.9658 BFGS: 272 18:16:23 -810.782619 3.1673 BFGS: 273 18:16:24 -810.818583 3.3095 BFGS: 274 18:16:25 -810.852722 3.7718 BFGS: 275 18:16:25 -810.874322 3.9385 BFGS: 276 18:16:25 -810.895279 3.9645 BFGS: 277 18:16:26 -810.918451 3.9489 BFGS: 278 18:16:26 -810.962850 3.8517 BFGS: 279 18:16:27 -811.025902 3.8852 BFGS: 280 18:16:27 -811.145169 4.0163 BFGS: 281 18:16:27 -811.279188 4.3754 BFGS: 282 18:16:28 -811.437515 4.8233 BFGS: 283 18:16:28 -811.593792 5.1335 BFGS: 284 18:16:28 -811.727223 4.9595 BFGS: 285 18:16:29 -811.876688 4.4130 BFGS: 286 18:16:29 -812.007074 3.6993 BFGS: 287 18:16:30 -812.113626 3.2243 BFGS: 288 18:16:30 -812.217439 2.9621 BFGS: 289 18:16:31 -812.283453 2.7158 BFGS: 290 18:16:31 -812.342994 3.0476 BFGS: 291 18:16:32 -812.389938 3.1613 BFGS: 292 18:16:32 -812.442853 3.4264 BFGS: 293 18:16:33 -812.484688 3.3577 BFGS: 294 18:16:33 -812.542316 2.8740 BFGS: 295 18:16:34 -812.592560 3.2773 BFGS: 296 18:16:34 -812.639941 3.2394 BFGS: 297 18:16:34 -812.680997 3.1733 BFGS: 298 18:16:35 -812.726111 3.1531 BFGS: 299 18:16:35 -812.790007 3.2379 BFGS: 300 18:16:35 -812.877778 3.8321 BFGS: 301 18:16:36 -812.972086 4.6106 BFGS: 302 18:16:36 -813.067879 5.3668 BFGS: 303 18:16:37 -813.165999 6.1066 BFGS: 304 18:16:37 -813.303093 6.7243 BFGS: 305 18:16:37 -813.448342 7.3028 BFGS: 306 18:16:38 -813.633346 7.3793 BFGS: 307 18:16:38 -813.809766 7.2150 BFGS: 308 18:16:39 -813.985666 6.7609 BFGS: 309 18:16:39 -814.175087 6.8065 BFGS: 310 18:16:39 -814.382798 6.9083 BFGS: 311 18:16:40 -814.607520 6.8625 BFGS: 312 18:16:40 -814.845460 6.6687 BFGS: 313 18:16:41 -815.058103 6.3640 BFGS: 314 18:16:41 -815.245990 6.0167 BFGS: 315 18:16:41 -815.413570 5.7509 BFGS: 316 18:16:42 -815.529406 5.5784 BFGS: 317 18:16:42 -815.632169 5.7117 BFGS: 318 18:16:43 -815.706688 5.8207 BFGS: 319 18:16:43 -815.775069 6.2087 BFGS: 320 18:16:43 -815.835205 6.7504 BFGS: 321 18:16:44 -815.910967 6.9865 BFGS: 322 18:16:44 -816.008679 7.5508 BFGS: 323 18:16:45 -816.120499 7.5492 BFGS: 324 18:16:45 -816.235125 7.4888 BFGS: 325 18:16:45 -816.348443 7.2777 BFGS: 326 18:16:45 -816.455314 7.0459 BFGS: 327 18:16:46 -816.559753 6.7304 BFGS: 328 18:16:46 -816.658148 6.4081 BFGS: 329 18:16:47 -816.754138 6.0188 BFGS: 330 18:16:47 -816.845012 5.6272 BFGS: 331 18:16:47 -816.934612 5.1830 BFGS: 332 18:16:47 -817.020783 4.7443 BFGS: 333 18:16:48 -817.107723 4.2727 BFGS: 334 18:16:48 -817.193074 3.8160 BFGS: 335 18:16:49 -817.282009 3.3537 BFGS: 336 18:16:50 -817.373556 2.9053 BFGS: 337 18:16:50 -817.472974 2.4895 BFGS: 338 18:16:51 -817.580560 2.3505 BFGS: 339 18:16:51 -817.703300 2.2832 BFGS: 340 18:16:52 -817.835768 2.7541 BFGS: 341 18:16:52 -817.952883 3.1220 BFGS: 342 18:16:53 -818.067389 3.5169 BFGS: 343 18:16:53 -818.177853 3.6969 BFGS: 344 18:16:54 -818.291246 4.0208 BFGS: 345 18:16:54 -818.402025 3.9798 BFGS: 346 18:16:55 -818.514261 4.2498 BFGS: 347 18:16:55 -818.624025 4.1073 BFGS: 348 18:16:55 -818.733987 4.2131 BFGS: 349 18:16:56 -818.843678 4.0966 BFGS: 350 18:16:56 -818.952937 4.1106 BFGS: 351 18:16:57 -819.063403 4.0474 BFGS: 352 18:16:57 -819.174755 4.0688 BFGS: 353 18:16:58 -819.288338 4.0765 BFGS: 354 18:16:58 -819.403924 4.1417 BFGS: 355 18:16:58 -819.522033 4.2077 BFGS: 356 18:16:59 -819.643918 4.4008 BFGS: 357 18:16:59 -819.768330 4.7170 BFGS: 358 18:16:59 -819.899006 5.0451 BFGS: 359 18:17:00 -820.031191 5.3673 BFGS: 360 18:17:00 -820.172505 5.7071 BFGS: 361 18:17:00 -820.314175 6.0347 BFGS: 362 18:17:01 -820.465933 6.3839 BFGS: 363 18:17:01 -820.620042 6.7185 BFGS: 364 18:17:02 -820.781959 7.0591 BFGS: 365 18:17:02 -820.948132 7.3916 BFGS: 366 18:17:02 -821.120055 7.7200 BFGS: 367 18:17:03 -821.296637 8.0446 BFGS: 368 18:17:03 -821.477741 8.3521 BFGS: 369 18:17:03 -821.663872 8.6663 BFGS: 370 18:17:04 -821.853995 8.9368 BFGS: 371 18:17:04 -822.050556 9.2371 BFGS: 372 18:17:04 -822.250783 9.4665 BFGS: 373 18:17:05 -822.457876 9.7347 BFGS: 374 18:17:05 -822.672830 9.9178 BFGS: 375 18:17:06 -822.894527 10.1430 BFGS: 376 18:17:06 -823.128939 10.2646 BFGS: 377 18:17:07 -823.370445 10.4452 BFGS: 378 18:17:07 -823.628467 10.5022 BFGS: 379 18:17:07 -823.896319 10.6391 BFGS: 380 18:17:08 -824.180688 10.6243 BFGS: 381 18:17:08 -824.473033 10.9214 BFGS: 382 18:17:08 -824.783599 11.4363 BFGS: 383 18:17:08 -825.104010 12.0935 BFGS: 384 18:17:09 -825.444554 12.6711 BFGS: 385 18:17:09 -825.787457 13.3546 BFGS: 386 18:17:10 -826.157898 13.9692 BFGS: 387 18:17:10 -826.516932 14.6632 BFGS: 388 18:17:10 -826.918731 15.3570 BFGS: 389 18:17:11 -827.302926 15.9675 BFGS: 390 18:17:11 -827.735439 16.8024 BFGS: 391 18:17:11 -828.183391 17.2744 BFGS: 392 18:17:12 -828.656248 18.1617 BFGS: 393 18:17:12 -829.206776 18.6338 BFGS: 394 18:17:13 -829.721877 19.1395 BFGS: 395 18:17:13 -830.365755 19.9175 BFGS: 396 18:17:13 -830.987613 19.8884 BFGS: 397 18:17:14 -831.727513 20.1556 BFGS: 398 18:17:14 -832.540073 19.6812 BFGS: 399 18:17:14 -833.470266 18.7427 BFGS: 400 18:17:15 -834.513390 17.9840 BFGS: 401 18:17:15 -835.732341 16.1172 BFGS: 402 18:17:15 -836.879073 15.5746 BFGS: 403 18:17:16 -838.219472 13.7262 BFGS: 404 18:17:16 -839.410279 13.3628 BFGS: 405 18:17:17 -840.510396 11.8743 BFGS: 406 18:17:17 -841.456044 12.4323 BFGS: 407 18:17:18 -842.090771 11.5735 BFGS: 408 18:17:18 -842.577806 12.5216 BFGS: 409 18:17:19 -842.962095 12.3293 BFGS: 410 18:17:19 -843.259889 12.7978 BFGS: 411 18:17:20 -843.558211 13.3162 BFGS: 412 18:17:20 -843.827699 11.8488 BFGS: 413 18:17:20 -844.057393 13.7728 BFGS: 414 18:17:21 -844.284855 11.8805 BFGS: 415 18:17:21 -844.450125 11.2048 BFGS: 416 18:17:22 -844.606929 10.5786 BFGS: 417 18:17:22 -844.758324 10.1638 BFGS: 418 18:17:22 -844.899350 9.6447 BFGS: 419 18:17:22 -845.052788 9.2920 BFGS: 420 18:17:23 -845.171102 8.7886 BFGS: 421 18:17:23 -845.269622 8.8799 BFGS: 422 18:17:23 -845.364447 8.8951 BFGS: 423 18:17:24 -845.435538 8.8511 BFGS: 424 18:17:24 -845.501066 8.9312 BFGS: 425 18:17:24 -845.579201 8.8225 BFGS: 426 18:17:25 -845.663917 8.6222 BFGS: 427 18:17:25 -845.742102 8.4092 BFGS: 428 18:17:25 -845.819111 8.1138 BFGS: 429 18:17:26 -845.897529 7.9863 BFGS: 430 18:17:26 -845.978482 8.0061 BFGS: 431 18:17:27 -846.059341 7.9178 BFGS: 432 18:17:27 -846.140805 7.8512 BFGS: 433 18:17:27 -846.221788 7.7061 BFGS: 434 18:17:28 -846.302139 7.5739 BFGS: 435 18:17:28 -846.381666 7.4028 BFGS: 436 18:17:28 -846.459841 7.2268 BFGS: 437 18:17:28 -846.537381 7.0456 BFGS: 438 18:17:29 -846.613165 6.8384 BFGS: 439 18:17:29 -846.689292 6.6571 BFGS: 440 18:17:30 -846.763100 6.4461 BFGS: 441 18:17:30 -846.837984 6.3803 BFGS: 442 18:17:31 -846.910794 6.3005 BFGS: 443 18:17:31 -846.984608 6.2308 BFGS: 444 18:17:31 -847.056914 6.1584 BFGS: 445 18:17:31 -847.130034 6.0819 BFGS: 446 18:17:31 -847.202520 6.0078 BFGS: 447 18:17:32 -847.275618 5.9266 BFGS: 448 18:17:32 -847.348443 5.8435 BFGS: 449 18:17:32 -847.422236 5.7502 BFGS: 450 18:17:33 -847.496410 5.6495 BFGS: 451 18:17:33 -847.572712 5.5287 BFGS: 452 18:17:34 -847.651650 5.3843 BFGS: 453 18:17:34 -847.737465 5.1831 BFGS: 454 18:17:34 -847.813001 4.9959 BFGS: 455 18:17:35 -847.880121 4.8261 BFGS: 456 18:17:35 -847.934725 4.6611 BFGS: 457 18:17:35 -847.985494 4.4413 BFGS: 458 18:17:36 -848.029606 4.1671 BFGS: 459 18:17:36 -848.067233 3.8643 BFGS: 460 18:17:36 -848.114798 3.4919 BFGS: 461 18:17:37 -848.157635 3.1443 BFGS: 462 18:17:37 -848.202394 2.8417 BFGS: 463 18:17:37 -848.255905 2.4290 BFGS: 464 18:17:38 -848.295555 2.2984 BFGS: 465 18:17:38 -848.326620 2.2312 BFGS: 466 18:17:39 -848.346490 2.2926 BFGS: 467 18:17:39 -848.363204 2.2905 BFGS: 468 18:17:39 -848.379095 2.3316 BFGS: 469 18:17:40 -848.396061 2.3176 BFGS: 470 18:17:40 -848.414998 2.3352 BFGS: 471 18:17:40 -848.436233 2.3331 BFGS: 472 18:17:41 -848.459585 2.3493 BFGS: 473 18:17:41 -848.484765 2.3608 BFGS: 474 18:17:41 -848.511248 2.3731 BFGS: 475 18:17:42 -848.538731 2.3834 BFGS: 476 18:17:42 -848.567506 2.3801 BFGS: 477 18:17:42 -848.597695 2.3585 BFGS: 478 18:17:43 -848.629503 2.3110 BFGS: 479 18:17:43 -848.663190 2.2299 BFGS: 480 18:17:43 -848.699332 2.1047 BFGS: 481 18:17:44 -848.738625 1.9145 BFGS: 482 18:17:44 -848.781104 1.6355 BFGS: 483 18:17:44 -848.824682 1.3472 BFGS: 484 18:17:45 -848.848568 1.3094 BFGS: 485 18:17:45 -848.877186 1.2653 BFGS: 486 18:17:45 -848.894201 1.2053 BFGS: 487 18:17:46 -848.905961 1.2290 BFGS: 488 18:17:46 -848.914771 1.1833 BFGS: 489 18:17:46 -848.922655 1.1861 BFGS: 490 18:17:47 -848.929393 0.9435 BFGS: 491 18:17:47 -848.936804 0.8085 BFGS: 492 18:17:47 -848.945420 0.6730 BFGS: 493 18:17:47 -848.954605 0.6556 BFGS: 494 18:17:48 -848.962091 0.6084 BFGS: 495 18:17:48 -848.968709 0.4976 BFGS: 496 18:17:48 -848.975070 0.3643 BFGS: 497 18:17:49 -848.980371 0.2829 BFGS: 498 18:17:49 -848.983820 0.2231 BFGS: 499 18:17:49 -848.985841 0.1820 BFGS: 500 18:17:50 -848.987244 0.1546 BFGS: 501 18:17:50 -848.988243 0.1201 BFGS: 502 18:17:50 -848.988760 0.0650 BFGS: 503 18:17:51 -848.988946 0.0397 BFGS: 504 18:17:51 -848.988997 0.0269 BFGS: 505 18:17:51 -848.989012 0.0115 BFGS: 506 18:17:51 -848.989016 0.0054 BFGS: 507 18:17:52 -848.989017 0.0055 BFGS: 508 18:17:52 -848.989018 0.0045 BFGS: 509 18:17:52 -848.989018 0.0024 BFGS: 510 18:17:53 -848.989019 0.0014 BFGS: 511 18:17:53 -848.989019 0.0011 BFGS: 512 18:17:53 -848.989019 0.0013 BFGS: 513 18:17:53 -848.989019 0.0011 BFGS: 514 18:17:53 -848.989019 0.0006 BFGS: 515 18:17:54 -848.989019 0.0003 BFGS: 516 18:17:54 -848.989019 0.0002 BFGS: 517 18:17:54 -848.989019 0.0001 BFGS: 518 18:17:55 -848.989019 0.0001 BFGS: 519 18:17:55 -848.989019 0.0000 BFGS: 520 18:17:55 -848.989019 0.0000 BFGS: 521 18:17:55 -848.989019 0.0000 BFGS: 522 18:17:56 -848.989019 0.0000 BFGS: 523 18:17:56 -848.989019 0.0000 BFGS: 524 18:17:56 -848.989019 0.0000 BFGS: 525 18:17:57 -848.989019 0.0000 BFGS: 526 18:17:57 -848.989019 0.0000 BFGS: 527 18:17:57 -848.989019 0.0000 BFGS: 528 18:17:57 -848.989019 0.0000 BFGS: 529 18:17:58 -848.989019 0.0000 BFGS: 530 18:17:58 -848.989019 0.0000 BFGS: 531 18:17:58 -848.989019 0.0000 BFGS: 532 18:17:59 -848.989019 0.0000 BFGS: 533 18:17:59 -848.989019 0.0000 BFGS: 534 18:17:59 -848.989019 0.0000 BFGS: 535 18:17:59 -848.989019 0.0000 Minimization converged after 535 steps. Maximum force component: 7.50057108848783e-09 eV/Angstrom Maximum stress component: 1.057225222401747e-10 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', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V', 'V'] basis = [[0.76135496 0.49332255 0.43512214] [0.23864504 0.50667745 0.56487786] [0.59139075 0.30110367 0.43174683] [0.40860925 0.69889633 0.56825317] [0.46378015 0.442536 0.36720849] [0.53621985 0.557464 0.63279151] [0.83905175 0.71630729 0.51654442] [0.16094825 0.28369271 0.48345558] [0.660266 0.0918464 0.412533 ] [0.339734 0.9081536 0.587467 ] [0.92372497 0.44387013 0.77220149] [0.07627503 0.55612987 0.22779851] [0.95043017 0.51980777 0.64656389] [0.04956983 0.48019223 0.35343611] [0.59512341 0.32742249 0.63564598] [0.40487659 0.67257751 0.36435402] [0.26272619 0.67840274 0.48991952] [0.73727381 0.32159726 0.51008048] [0.21117538 0.0907751 0.42874584] [0.78882462 0.9092249 0.57125416] [0.8865495 0.19414238 0.94159641] [0.1134505 0.80585762 0.05840359] [0.52135974 0.75120825 0.03522068] [0.47864026 0.24879175 0.96477932] [0.7848151 0.50616299 0.15215233] [0.2151849 0.49383701 0.84784767] [0.61849807 0.99237522 0.83028366] [0.38150193 0.00762478 0.16971634] [0.08345185 0.88121867 0.44551678] [0.91654815 0.11878133 0.55448322] [0.2704218 0.33727986 0.3186231 ] [0.7295782 0.66272014 0.6813769 ]] cellpar = Cell([[12.017472785102957, 0.20694525560388702, -0.19217435315074724], [0.3292515004789249, 5.391702288600549, -0.32540871105980734], [-5.994594615757469, -0.390601167785955, 3.933322502715118]]) forces = [[-1.91264587e-09 -8.67459708e-10 1.46123302e-09] [ 1.91264587e-09 8.67459708e-10 -1.46123302e-09] [-8.15245777e-11 1.43278386e-09 7.90911868e-10] [ 8.15245777e-11 -1.43278386e-09 -7.90911868e-10] [ 1.39320568e-10 -3.38831663e-10 5.61098784e-10] [-1.39320568e-10 3.38831663e-10 -5.61098784e-10] [-5.39607149e-10 4.92777531e-09 9.48736052e-10] [ 5.39607149e-10 -4.92777531e-09 -9.48736052e-10] [-3.50969428e-09 -4.12846420e-10 2.54624505e-10] [ 3.50969428e-09 4.12846420e-10 -2.54624505e-10] [-2.43513350e-11 -8.41085586e-10 -7.39842210e-10] [ 2.43513350e-11 8.41085586e-10 7.39842210e-10] [ 1.38313749e-09 -1.60210840e-09 1.23612726e-09] [-1.38313749e-09 1.60210840e-09 -1.23612726e-09] [-1.43061505e-09 -3.20872384e-10 7.99477245e-10] [ 1.43061505e-09 3.20872384e-10 -7.99477245e-10] [-5.57855247e-11 -1.03166317e-09 -1.49264645e-09] [ 5.57855247e-11 1.03166317e-09 1.49264645e-09] [-2.65934317e-10 -1.86884467e-09 -2.02045316e-09] [ 2.65934317e-10 1.86884467e-09 2.02045316e-09] [ 2.45574077e-09 -2.45804617e-09 -1.22020904e-09] [-2.45574077e-09 2.45804617e-09 1.22020904e-09] [-7.61160099e-10 -1.68650317e-09 -3.46993560e-09] [ 7.61160099e-10 1.68650317e-09 3.46993560e-09] [-9.60223849e-10 -7.50057109e-09 -1.20848334e-09] [ 9.60223849e-10 7.50057109e-09 1.20848334e-09] [ 1.22825551e-09 4.49018901e-09 -4.75921724e-10] [-1.22825551e-09 -4.49018901e-09 4.75921724e-10] [-2.30147891e-09 1.80182885e-09 1.44559251e-09] [ 2.30147891e-09 -1.80182885e-09 -1.44559251e-09] [-2.42992011e-09 1.14471024e-10 7.10486424e-11] [ 2.42992011e-09 -1.14471024e-10 -7.10486424e-11]] stress = [-1.05722522e-10 -9.08256037e-12 -6.01680630e-14 2.80271460e-11 -7.15673222e-11 2.46969640e-11] energy per atom = -26.53090683925997 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0