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 11:04:36 -80.879750 400.553257 BFGS: 1 11:04:36 -190.110688 164.126782 BFGS: 2 11:04:36 -236.258295 161.033005 BFGS: 3 11:04:36 -261.335064 167.269665 BFGS: 4 11:04:36 -282.109864 167.324106 BFGS: 5 11:04:36 -303.282792 125.961925 BFGS: 6 11:04:36 -322.312097 114.463024 BFGS: 7 11:04:36 -337.729223 101.933130 BFGS: 8 11:04:36 -349.206149 90.457476 BFGS: 9 11:04:36 -359.415711 81.936233 BFGS: 10 11:04:36 -367.932860 74.794081 BFGS: 11 11:04:36 -375.881069 67.340060 BFGS: 12 11:04:37 -383.392277 61.087710 BFGS: 13 11:04:37 -390.356226 54.402948 BFGS: 14 11:04:37 -397.465240 49.109446 BFGS: 15 11:04:37 -404.325488 43.526322 BFGS: 16 11:04:37 -411.118885 38.852784 BFGS: 17 11:04:37 -417.828043 34.554747 BFGS: 18 11:04:37 -424.195694 30.838987 BFGS: 19 11:04:37 -430.415605 27.511558 BFGS: 20 11:04:37 -436.360854 24.741749 BFGS: 21 11:04:37 -442.186366 22.384560 BFGS: 22 11:04:37 -447.858216 20.471584 BFGS: 23 11:04:37 -453.484356 18.862883 BFGS: 24 11:04:37 -459.119313 17.892404 BFGS: 25 11:04:37 -464.781507 17.655047 BFGS: 26 11:04:37 -470.558999 17.968512 BFGS: 27 11:04:37 -476.553908 18.188198 BFGS: 28 11:04:37 -482.851197 17.192625 BFGS: 29 11:04:37 -488.028484 15.638693 BFGS: 30 11:04:37 -492.225501 12.745421 BFGS: 31 11:04:37 -494.958107 12.982973 BFGS: 32 11:04:37 -497.474969 13.157358 BFGS: 33 11:04:38 -499.872748 13.289382 BFGS: 34 11:04:38 -502.192426 13.398830 BFGS: 35 11:04:38 -504.447403 13.488352 BFGS: 36 11:04:38 -506.639625 13.653725 BFGS: 37 11:04:38 -508.777673 13.809225 BFGS: 38 11:04:38 -510.877715 13.955880 BFGS: 39 11:04:38 -512.950202 14.098803 BFGS: 40 11:04:38 -515.007571 14.237864 BFGS: 41 11:04:39 -517.059669 14.375066 BFGS: 42 11:04:39 -519.110914 14.507052 BFGS: 43 11:04:39 -521.158722 14.626992 BFGS: 44 11:04:39 -523.204150 14.741267 BFGS: 45 11:04:40 -525.241347 14.839654 BFGS: 46 11:04:40 -527.273176 14.931880 BFGS: 47 11:04:40 -529.291442 15.005498 BFGS: 48 11:04:40 -531.283167 15.071437 BFGS: 49 11:04:40 -533.237016 15.117014 BFGS: 50 11:04:41 -535.168162 15.154679 BFGS: 51 11:04:41 -537.088037 15.179191 BFGS: 52 11:04:41 -539.012473 15.195992 BFGS: 53 11:04:41 -540.938769 15.199458 BFGS: 54 11:04:41 -542.864922 15.189290 BFGS: 55 11:04:41 -544.787803 15.162479 BFGS: 56 11:04:41 -546.705082 15.122286 BFGS: 57 11:04:41 -548.610790 15.063638 BFGS: 58 11:04:42 -550.499134 14.993067 BFGS: 59 11:04:42 -552.368926 15.488775 BFGS: 60 11:04:42 -554.211626 16.513086 BFGS: 61 11:04:42 -556.031759 17.520700 BFGS: 62 11:04:42 -557.818502 18.547235 BFGS: 63 11:04:42 -559.575345 19.526641 BFGS: 64 11:04:43 -561.301040 20.479179 BFGS: 65 11:04:43 -563.000562 21.334293 BFGS: 66 11:04:43 -564.682432 22.197207 BFGS: 67 11:04:43 -566.353289 22.898251 BFGS: 68 11:04:43 -568.023386 23.634991 BFGS: 69 11:04:43 -569.698042 24.259991 BFGS: 70 11:04:43 -571.378333 24.904120 BFGS: 71 11:04:43 -573.063894 25.463135 BFGS: 72 11:04:44 -574.751157 26.078090 BFGS: 73 11:04:44 -576.440635 26.572264 BFGS: 74 11:04:44 -578.127223 27.203819 BFGS: 75 11:04:44 -579.813837 27.617169 BFGS: 76 11:04:44 -581.496289 28.228352 BFGS: 77 11:04:44 -583.175971 28.625378 BFGS: 78 11:04:44 -584.852979 29.158433 BFGS: 79 11:04:44 -586.525253 29.548118 BFGS: 80 11:04:44 -588.197666 30.016323 BFGS: 81 11:04:44 -589.866461 30.398203 BFGS: 82 11:04:44 -591.538781 30.805544 BFGS: 83 11:04:45 -593.210172 31.198627 BFGS: 84 11:04:45 -594.888785 31.563585 BFGS: 85 11:04:45 -596.569613 31.952919 BFGS: 86 11:04:45 -598.252969 32.335779 BFGS: 87 11:04:45 -599.927264 32.725405 BFGS: 88 11:04:45 -601.544167 33.329841 BFGS: 89 11:04:46 -603.050522 33.759679 BFGS: 90 11:04:46 -604.440236 34.678165 BFGS: 91 11:04:46 -605.771658 35.092491 BFGS: 92 11:04:46 -607.074240 35.718544 BFGS: 93 11:04:46 -608.372650 36.448491 BFGS: 94 11:04:46 -609.669319 36.661607 BFGS: 95 11:04:46 -610.968251 37.563266 BFGS: 96 11:04:47 -612.269474 37.782932 BFGS: 97 11:04:47 -613.572204 38.579633 BFGS: 98 11:04:47 -614.875258 38.849372 BFGS: 99 11:04:48 -616.173148 39.563409 BFGS: 100 11:04:48 -617.474495 39.806636 BFGS: 101 11:04:48 -618.773820 40.372654 BFGS: 102 11:04:48 -620.082901 40.744125 BFGS: 103 11:04:48 -621.399592 41.203483 BFGS: 104 11:04:48 -622.725952 41.637308 BFGS: 105 11:04:49 -624.046698 42.064865 BFGS: 106 11:04:49 -625.331549 42.685560 BFGS: 107 11:04:49 -626.658470 43.202765 BFGS: 108 11:04:49 -628.012504 43.541519 BFGS: 109 11:04:49 -629.404426 44.333993 BFGS: 110 11:04:49 -630.838105 44.891977 BFGS: 111 11:04:49 -632.309282 45.656659 BFGS: 112 11:04:49 -633.818552 46.155154 BFGS: 113 11:04:50 -635.363788 46.780595 BFGS: 114 11:04:50 -636.952917 47.251849 BFGS: 115 11:04:50 -638.582264 47.704362 BFGS: 116 11:04:50 -640.270037 48.161178 BFGS: 117 11:04:50 -642.005857 48.465580 BFGS: 118 11:04:50 -643.806126 48.879770 BFGS: 119 11:04:51 -645.643849 49.052811 BFGS: 120 11:04:51 -647.515626 49.335534 BFGS: 121 11:04:51 -649.376338 49.348192 BFGS: 122 11:04:51 -651.223938 49.416603 BFGS: 123 11:04:51 -653.056953 49.272828 BFGS: 124 11:04:51 -654.911958 49.146794 BFGS: 125 11:04:51 -656.804130 48.903340 BFGS: 126 11:04:52 -658.712220 48.621229 BFGS: 127 11:04:52 -660.553026 48.277503 BFGS: 128 11:04:52 -662.299662 47.849491 BFGS: 129 11:04:52 -663.993393 47.359092 BFGS: 130 11:04:52 -665.610706 46.839524 BFGS: 131 11:04:53 -667.196900 46.184607 BFGS: 132 11:04:53 -668.730062 45.580916 BFGS: 133 11:04:53 -670.234442 44.730057 BFGS: 134 11:04:53 -671.710998 43.930268 BFGS: 135 11:04:53 -673.162253 42.834254 BFGS: 136 11:04:53 -674.622647 41.610947 BFGS: 137 11:04:53 -676.080095 40.080163 BFGS: 138 11:04:54 -677.579200 38.260117 BFGS: 139 11:04:54 -679.104367 37.904385 BFGS: 140 11:04:54 -680.673421 37.490904 BFGS: 141 11:04:54 -682.273738 37.079507 BFGS: 142 11:04:54 -683.948696 36.660507 BFGS: 143 11:04:54 -685.680614 36.145730 BFGS: 144 11:04:54 -687.452452 35.589746 BFGS: 145 11:04:54 -689.248034 35.006016 BFGS: 146 11:04:54 -691.098205 34.628629 BFGS: 147 11:04:55 -692.998755 33.980764 BFGS: 148 11:04:55 -694.816239 33.439397 BFGS: 149 11:04:55 -696.704269 32.646887 BFGS: 150 11:04:55 -698.491289 32.162883 BFGS: 151 11:04:55 -700.359283 31.499049 BFGS: 152 11:04:55 -702.256348 31.076440 BFGS: 153 11:04:55 -704.228557 30.405447 BFGS: 154 11:04:55 -706.280080 30.010968 BFGS: 155 11:04:55 -708.447506 29.334591 BFGS: 156 11:04:55 -710.606597 28.713208 BFGS: 157 11:04:56 -712.624879 28.163162 BFGS: 158 11:04:56 -714.600769 27.629890 BFGS: 159 11:04:56 -716.533836 26.859656 BFGS: 160 11:04:56 -718.505629 26.985411 BFGS: 161 11:04:56 -720.525886 26.453503 BFGS: 162 11:04:56 -722.620471 25.527280 BFGS: 163 11:04:57 -724.721883 25.270838 BFGS: 164 11:04:57 -726.829533 24.339646 BFGS: 165 11:04:57 -728.959993 24.014482 BFGS: 166 11:04:57 -731.108454 23.486227 BFGS: 167 11:04:58 -733.322860 23.232367 BFGS: 168 11:04:58 -735.483533 23.166649 BFGS: 169 11:04:58 -737.485481 23.016228 BFGS: 170 11:04:58 -739.574141 22.122425 BFGS: 171 11:04:59 -741.618878 21.368951 BFGS: 172 11:04:59 -743.596467 20.736152 BFGS: 173 11:04:59 -745.484212 20.151859 BFGS: 174 11:04:59 -747.312335 19.544785 BFGS: 175 11:04:59 -749.125182 18.846152 BFGS: 176 11:05:00 -750.936155 18.214638 BFGS: 177 11:05:00 -752.800730 18.033634 BFGS: 178 11:05:00 -754.721794 18.096388 BFGS: 179 11:05:00 -756.747929 18.138406 BFGS: 180 11:05:01 -758.829040 18.014717 BFGS: 181 11:05:01 -760.970105 17.781926 BFGS: 182 11:05:01 -763.110373 17.401849 BFGS: 183 11:05:02 -765.258074 16.811613 BFGS: 184 11:05:02 -767.247937 16.103959 BFGS: 185 11:05:02 -769.051339 14.781346 BFGS: 186 11:05:03 -770.678914 12.865235 BFGS: 187 11:05:03 -771.950991 11.000424 BFGS: 188 11:05:03 -772.980109 9.919377 BFGS: 189 11:05:04 -773.900014 8.358737 BFGS: 190 11:05:04 -774.836316 8.476338 BFGS: 191 11:05:04 -775.799027 8.801894 BFGS: 192 11:05:05 -776.670852 9.050613 BFGS: 193 11:05:05 -777.549839 9.253150 BFGS: 194 11:05:06 -778.536060 9.723506 BFGS: 195 11:05:06 -779.481392 10.372355 BFGS: 196 11:05:07 -780.310055 10.866529 BFGS: 197 11:05:07 -780.990587 10.868991 BFGS: 198 11:05:07 -781.678875 10.846818 BFGS: 199 11:05:08 -782.393338 11.084572 BFGS: 200 11:05:08 -783.133860 12.069340 BFGS: 201 11:05:08 -783.896963 12.886282 BFGS: 202 11:05:09 -784.626848 13.852947 BFGS: 203 11:05:09 -785.326070 13.762917 BFGS: 204 11:05:09 -785.972246 14.558507 BFGS: 205 11:05:10 -786.619966 13.930273 BFGS: 206 11:05:10 -787.258204 14.008183 BFGS: 207 11:05:10 -787.907192 13.305367 BFGS: 208 11:05:11 -788.555816 13.177983 BFGS: 209 11:05:11 -789.205946 12.799334 BFGS: 210 11:05:11 -789.853441 12.427363 BFGS: 211 11:05:12 -790.496294 12.799307 BFGS: 212 11:05:12 -791.137667 12.665279 BFGS: 213 11:05:13 -791.766876 12.773250 BFGS: 214 11:05:13 -792.392759 12.625849 BFGS: 215 11:05:13 -792.997289 12.585088 BFGS: 216 11:05:13 -793.594313 12.299017 BFGS: 217 11:05:14 -794.161498 12.134857 BFGS: 218 11:05:14 -794.713182 11.689599 BFGS: 219 11:05:14 -795.228334 11.407641 BFGS: 220 11:05:15 -795.722508 10.860722 BFGS: 221 11:05:15 -796.182964 10.466238 BFGS: 222 11:05:16 -796.621188 10.443326 BFGS: 223 11:05:16 -797.035859 10.414045 BFGS: 224 11:05:17 -797.434344 10.520435 BFGS: 225 11:05:17 -797.818830 10.532472 BFGS: 226 11:05:18 -798.192939 10.620810 BFGS: 227 11:05:18 -798.561247 10.663998 BFGS: 228 11:05:18 -798.923537 10.757609 BFGS: 229 11:05:18 -799.283719 10.829352 BFGS: 230 11:05:19 -799.638662 10.944113 BFGS: 231 11:05:19 -799.991140 11.044170 BFGS: 232 11:05:19 -800.341020 11.174005 BFGS: 233 11:05:20 -800.707956 11.270955 BFGS: 234 11:05:20 -801.096089 11.380194 BFGS: 235 11:05:20 -801.505127 11.446954 BFGS: 236 11:05:21 -801.940743 11.536009 BFGS: 237 11:05:21 -802.394490 11.887786 BFGS: 238 11:05:21 -802.872562 11.942690 BFGS: 239 11:05:22 -803.387529 11.845515 BFGS: 240 11:05:22 -803.887482 11.431433 BFGS: 241 11:05:22 -804.359618 11.009275 BFGS: 242 11:05:22 -804.787187 10.595097 BFGS: 243 11:05:23 -805.244595 9.966596 BFGS: 244 11:05:23 -805.683333 9.395212 BFGS: 245 11:05:23 -806.136407 8.715801 BFGS: 246 11:05:24 -806.565448 8.084927 BFGS: 247 11:05:24 -806.991901 7.606552 BFGS: 248 11:05:24 -807.380424 7.451225 BFGS: 249 11:05:25 -807.742554 7.813406 BFGS: 250 11:05:25 -808.051998 8.157444 BFGS: 251 11:05:25 -808.305838 8.326403 BFGS: 252 11:05:25 -808.525039 8.386664 BFGS: 253 11:05:26 -808.709869 8.135945 BFGS: 254 11:05:26 -808.895649 7.834251 BFGS: 255 11:05:26 -809.082812 7.860669 BFGS: 256 11:05:26 -809.283292 7.739372 BFGS: 257 11:05:27 -809.489025 7.361602 BFGS: 258 11:05:27 -809.696345 6.496749 BFGS: 259 11:05:27 -809.855556 5.400616 BFGS: 260 11:05:28 -809.951414 4.689874 BFGS: 261 11:05:28 -810.059196 5.170669 BFGS: 262 11:05:28 -810.145635 5.263347 BFGS: 263 11:05:28 -810.195087 5.569884 BFGS: 264 11:05:28 -810.252898 5.420869 BFGS: 265 11:05:29 -810.330535 4.792990 BFGS: 266 11:05:29 -810.397680 4.422166 BFGS: 267 11:05:29 -810.511381 4.474770 BFGS: 268 11:05:29 -810.614940 4.076383 BFGS: 269 11:05:30 -810.669141 3.702980 BFGS: 270 11:05:30 -810.707746 3.201554 BFGS: 271 11:05:30 -810.739002 2.965770 BFGS: 272 11:05:31 -810.782619 3.167264 BFGS: 273 11:05:31 -810.818583 3.309481 BFGS: 274 11:05:31 -810.852722 3.771770 BFGS: 275 11:05:32 -810.874322 3.938490 BFGS: 276 11:05:32 -810.895279 3.964463 BFGS: 277 11:05:32 -810.918451 3.948877 BFGS: 278 11:05:33 -810.962850 3.851732 BFGS: 279 11:05:33 -811.025902 3.885187 BFGS: 280 11:05:33 -811.145169 4.016292 BFGS: 281 11:05:33 -811.279188 4.375407 BFGS: 282 11:05:33 -811.437515 4.823267 BFGS: 283 11:05:33 -811.593792 5.133542 BFGS: 284 11:05:33 -811.727223 4.959542 BFGS: 285 11:05:34 -811.876688 4.412951 BFGS: 286 11:05:34 -812.007074 3.699324 BFGS: 287 11:05:34 -812.113626 3.224255 BFGS: 288 11:05:34 -812.217439 2.962141 BFGS: 289 11:05:35 -812.283453 2.715754 BFGS: 290 11:05:35 -812.342994 3.047565 BFGS: 291 11:05:35 -812.389938 3.161318 BFGS: 292 11:05:35 -812.442853 3.426415 BFGS: 293 11:05:36 -812.484688 3.357742 BFGS: 294 11:05:36 -812.542316 2.874020 BFGS: 295 11:05:36 -812.592560 3.277325 BFGS: 296 11:05:36 -812.639941 3.239435 BFGS: 297 11:05:37 -812.680997 3.173310 BFGS: 298 11:05:37 -812.726111 3.153075 BFGS: 299 11:05:37 -812.790007 3.237930 BFGS: 300 11:05:37 -812.877778 3.832098 BFGS: 301 11:05:38 -812.972086 4.610632 BFGS: 302 11:05:38 -813.067879 5.366791 BFGS: 303 11:05:38 -813.165999 6.106625 BFGS: 304 11:05:39 -813.303093 6.724259 BFGS: 305 11:05:39 -813.448342 7.302816 BFGS: 306 11:05:39 -813.633346 7.379262 BFGS: 307 11:05:40 -813.809766 7.215050 BFGS: 308 11:05:40 -813.985666 6.760916 BFGS: 309 11:05:40 -814.175087 6.806480 BFGS: 310 11:05:41 -814.382798 6.908325 BFGS: 311 11:05:41 -814.607520 6.862475 BFGS: 312 11:05:41 -814.845460 6.668673 BFGS: 313 11:05:42 -815.058103 6.363972 BFGS: 314 11:05:42 -815.245990 6.016713 BFGS: 315 11:05:42 -815.413570 5.750933 BFGS: 316 11:05:43 -815.529406 5.578371 BFGS: 317 11:05:43 -815.632169 5.711681 BFGS: 318 11:05:43 -815.706688 5.820701 BFGS: 319 11:05:43 -815.775069 6.208718 BFGS: 320 11:05:44 -815.835205 6.750387 BFGS: 321 11:05:44 -815.910967 6.986457 BFGS: 322 11:05:45 -816.008679 7.550756 BFGS: 323 11:05:45 -816.120499 7.549247 BFGS: 324 11:05:45 -816.235125 7.488824 BFGS: 325 11:05:45 -816.348443 7.277718 BFGS: 326 11:05:45 -816.455314 7.045864 BFGS: 327 11:05:46 -816.559753 6.730374 BFGS: 328 11:05:46 -816.658148 6.408141 BFGS: 329 11:05:46 -816.754138 6.018796 BFGS: 330 11:05:47 -816.845012 5.627177 BFGS: 331 11:05:47 -816.934612 5.183018 BFGS: 332 11:05:47 -817.020783 4.744322 BFGS: 333 11:05:48 -817.107723 4.272667 BFGS: 334 11:05:48 -817.193074 3.815980 BFGS: 335 11:05:49 -817.282009 3.353713 BFGS: 336 11:05:49 -817.373556 2.905265 BFGS: 337 11:05:49 -817.472974 2.489546 BFGS: 338 11:05:50 -817.580560 2.350505 BFGS: 339 11:05:50 -817.703300 2.283156 BFGS: 340 11:05:50 -817.835768 2.754143 BFGS: 341 11:05:51 -817.952883 3.122013 BFGS: 342 11:05:51 -818.067389 3.516861 BFGS: 343 11:05:52 -818.177853 3.696917 BFGS: 344 11:05:52 -818.291246 4.020843 BFGS: 345 11:05:52 -818.402025 3.979783 BFGS: 346 11:05:52 -818.514261 4.249825 BFGS: 347 11:05:53 -818.624025 4.107333 BFGS: 348 11:05:53 -818.733987 4.213061 BFGS: 349 11:05:53 -818.843678 4.096580 BFGS: 350 11:05:53 -818.952937 4.110581 BFGS: 351 11:05:54 -819.063403 4.047449 BFGS: 352 11:05:54 -819.174755 4.068820 BFGS: 353 11:05:54 -819.288338 4.076535 BFGS: 354 11:05:55 -819.403924 4.141732 BFGS: 355 11:05:55 -819.522033 4.207747 BFGS: 356 11:05:55 -819.643918 4.400809 BFGS: 357 11:05:56 -819.768330 4.717035 BFGS: 358 11:05:56 -819.899006 5.045090 BFGS: 359 11:05:56 -820.031191 5.367303 BFGS: 360 11:05:57 -820.172505 5.707108 BFGS: 361 11:05:57 -820.314175 6.034693 BFGS: 362 11:05:57 -820.465933 6.383851 BFGS: 363 11:05:57 -820.620042 6.718531 BFGS: 364 11:05:58 -820.781959 7.059127 BFGS: 365 11:05:58 -820.948132 7.391633 BFGS: 366 11:05:58 -821.120055 7.720041 BFGS: 367 11:05:58 -821.296637 8.044603 BFGS: 368 11:05:59 -821.477741 8.352079 BFGS: 369 11:05:59 -821.663872 8.666305 BFGS: 370 11:05:59 -821.853995 8.936823 BFGS: 371 11:06:00 -822.050556 9.237138 BFGS: 372 11:06:00 -822.250783 9.466541 BFGS: 373 11:06:00 -822.457876 9.734704 BFGS: 374 11:06:01 -822.672830 9.917839 BFGS: 375 11:06:01 -822.894527 10.143001 BFGS: 376 11:06:01 -823.128939 10.264586 BFGS: 377 11:06:01 -823.370445 10.445190 BFGS: 378 11:06:02 -823.628467 10.502194 BFGS: 379 11:06:02 -823.896319 10.639063 BFGS: 380 11:06:02 -824.180688 10.624302 BFGS: 381 11:06:02 -824.473033 10.921433 BFGS: 382 11:06:02 -824.783599 11.436309 BFGS: 383 11:06:03 -825.104010 12.093513 BFGS: 384 11:06:03 -825.444554 12.671106 BFGS: 385 11:06:03 -825.787457 13.354605 BFGS: 386 11:06:03 -826.157898 13.969248 BFGS: 387 11:06:03 -826.516932 14.663208 BFGS: 388 11:06:03 -826.918731 15.357005 BFGS: 389 11:06:03 -827.302926 15.967453 BFGS: 390 11:06:04 -827.735439 16.802395 BFGS: 391 11:06:04 -828.183391 17.274410 BFGS: 392 11:06:04 -828.656248 18.161678 BFGS: 393 11:06:04 -829.206776 18.633791 BFGS: 394 11:06:04 -829.721877 19.139539 BFGS: 395 11:06:04 -830.365755 19.917463 BFGS: 396 11:06:05 -830.987613 19.888421 BFGS: 397 11:06:05 -831.727513 20.155569 BFGS: 398 11:06:05 -832.540073 19.681195 BFGS: 399 11:06:05 -833.470266 18.742670 BFGS: 400 11:06:05 -834.513390 17.984034 BFGS: 401 11:06:05 -835.732341 16.117171 BFGS: 402 11:06:06 -836.879073 15.574613 BFGS: 403 11:06:06 -838.219472 13.726186 BFGS: 404 11:06:06 -839.410279 13.362808 BFGS: 405 11:06:06 -840.510396 11.874268 BFGS: 406 11:06:06 -841.456044 12.432290 BFGS: 407 11:06:06 -842.090771 11.573516 BFGS: 408 11:06:07 -842.577806 12.521615 BFGS: 409 11:06:07 -842.962095 12.329339 BFGS: 410 11:06:07 -843.259889 12.797760 BFGS: 411 11:06:07 -843.558211 13.316176 BFGS: 412 11:06:08 -843.827699 11.848759 BFGS: 413 11:06:08 -844.057393 13.772811 BFGS: 414 11:06:08 -844.284855 11.880457 BFGS: 415 11:06:08 -844.450125 11.204752 BFGS: 416 11:06:09 -844.606929 10.578577 BFGS: 417 11:06:09 -844.758324 10.163837 BFGS: 418 11:06:09 -844.899350 9.644668 BFGS: 419 11:06:09 -845.052788 9.291957 BFGS: 420 11:06:10 -845.171102 8.788595 BFGS: 421 11:06:10 -845.269622 8.879949 BFGS: 422 11:06:10 -845.364447 8.895136 BFGS: 423 11:06:10 -845.435538 8.851095 BFGS: 424 11:06:11 -845.501066 8.931202 BFGS: 425 11:06:11 -845.579201 8.822505 BFGS: 426 11:06:11 -845.663917 8.622211 BFGS: 427 11:06:11 -845.742102 8.409154 BFGS: 428 11:06:12 -845.819111 8.113771 BFGS: 429 11:06:12 -845.897529 7.986276 BFGS: 430 11:06:12 -845.978482 8.006077 BFGS: 431 11:06:12 -846.059341 7.917843 BFGS: 432 11:06:13 -846.140805 7.851201 BFGS: 433 11:06:13 -846.221788 7.706062 BFGS: 434 11:06:13 -846.302139 7.573900 BFGS: 435 11:06:13 -846.381666 7.402782 BFGS: 436 11:06:14 -846.459841 7.226802 BFGS: 437 11:06:14 -846.537381 7.045557 BFGS: 438 11:06:14 -846.613165 6.838443 BFGS: 439 11:06:14 -846.689292 6.657094 BFGS: 440 11:06:15 -846.763100 6.446109 BFGS: 441 11:06:15 -846.837984 6.380319 BFGS: 442 11:06:15 -846.910794 6.300497 BFGS: 443 11:06:15 -846.984608 6.230784 BFGS: 444 11:06:15 -847.056914 6.158375 BFGS: 445 11:06:16 -847.130034 6.081884 BFGS: 446 11:06:16 -847.202520 6.007845 BFGS: 447 11:06:16 -847.275618 5.926596 BFGS: 448 11:06:17 -847.348443 5.843462 BFGS: 449 11:06:17 -847.422236 5.750227 BFGS: 450 11:06:17 -847.496410 5.649546 BFGS: 451 11:06:18 -847.572712 5.528727 BFGS: 452 11:06:18 -847.651650 5.384309 BFGS: 453 11:06:18 -847.737465 5.183105 BFGS: 454 11:06:19 -847.813001 4.995929 BFGS: 455 11:06:19 -847.880121 4.826134 BFGS: 456 11:06:19 -847.934725 4.661123 BFGS: 457 11:06:19 -847.985494 4.441330 BFGS: 458 11:06:20 -848.029606 4.167116 BFGS: 459 11:06:20 -848.067233 3.864293 BFGS: 460 11:06:20 -848.114798 3.491895 BFGS: 461 11:06:21 -848.157635 3.144324 BFGS: 462 11:06:21 -848.202394 2.841748 BFGS: 463 11:06:21 -848.255905 2.428997 BFGS: 464 11:06:22 -848.295555 2.298392 BFGS: 465 11:06:22 -848.326620 2.231227 BFGS: 466 11:06:22 -848.346490 2.292553 BFGS: 467 11:06:23 -848.363204 2.290522 BFGS: 468 11:06:23 -848.379095 2.331557 BFGS: 469 11:06:23 -848.396061 2.317586 BFGS: 470 11:06:23 -848.414998 2.335158 BFGS: 471 11:06:24 -848.436233 2.333105 BFGS: 472 11:06:24 -848.459585 2.349334 BFGS: 473 11:06:24 -848.484765 2.360778 BFGS: 474 11:06:25 -848.511248 2.373146 BFGS: 475 11:06:25 -848.538731 2.383369 BFGS: 476 11:06:25 -848.567506 2.380143 BFGS: 477 11:06:25 -848.597695 2.358547 BFGS: 478 11:06:26 -848.629503 2.311024 BFGS: 479 11:06:26 -848.663190 2.229880 BFGS: 480 11:06:26 -848.699332 2.104696 BFGS: 481 11:06:26 -848.738625 1.914525 BFGS: 482 11:06:27 -848.781104 1.635484 BFGS: 483 11:06:27 -848.824682 1.347246 BFGS: 484 11:06:27 -848.848568 1.309435 BFGS: 485 11:06:28 -848.877186 1.265260 BFGS: 486 11:06:28 -848.894201 1.205256 BFGS: 487 11:06:28 -848.905961 1.229040 BFGS: 488 11:06:28 -848.914771 1.183279 BFGS: 489 11:06:28 -848.922655 1.186084 BFGS: 490 11:06:29 -848.929393 0.943488 BFGS: 491 11:06:29 -848.936804 0.808471 BFGS: 492 11:06:29 -848.945420 0.673018 BFGS: 493 11:06:29 -848.954605 0.655634 BFGS: 494 11:06:29 -848.962091 0.608439 BFGS: 495 11:06:30 -848.968709 0.497644 BFGS: 496 11:06:30 -848.975070 0.364326 BFGS: 497 11:06:30 -848.980371 0.282887 BFGS: 498 11:06:30 -848.983820 0.223067 BFGS: 499 11:06:30 -848.985841 0.182047 BFGS: 500 11:06:30 -848.987244 0.154555 BFGS: 501 11:06:31 -848.988243 0.120067 BFGS: 502 11:06:31 -848.988760 0.064979 BFGS: 503 11:06:31 -848.988946 0.039693 BFGS: 504 11:06:31 -848.988997 0.026919 BFGS: 505 11:06:31 -848.989012 0.011527 BFGS: 506 11:06:31 -848.989016 0.005368 BFGS: 507 11:06:32 -848.989017 0.005544 BFGS: 508 11:06:32 -848.989018 0.004469 BFGS: 509 11:06:32 -848.989018 0.002414 BFGS: 510 11:06:32 -848.989019 0.001440 BFGS: 511 11:06:32 -848.989019 0.001080 BFGS: 512 11:06:33 -848.989019 0.001294 BFGS: 513 11:06:33 -848.989019 0.001096 BFGS: 514 11:06:33 -848.989019 0.000647 BFGS: 515 11:06:33 -848.989019 0.000316 BFGS: 516 11:06:34 -848.989019 0.000164 BFGS: 517 11:06:34 -848.989019 0.000081 BFGS: 518 11:06:34 -848.989019 0.000059 BFGS: 519 11:06:34 -848.989019 0.000033 BFGS: 520 11:06:34 -848.989019 0.000016 BFGS: 521 11:06:35 -848.989019 0.000009 BFGS: 522 11:06:35 -848.989019 0.000003 BFGS: 523 11:06:35 -848.989019 0.000001 BFGS: 524 11:06:35 -848.989019 0.000001 BFGS: 525 11:06:35 -848.989019 0.000000 BFGS: 526 11:06:36 -848.989019 0.000000 BFGS: 527 11:06:36 -848.989019 0.000000 BFGS: 528 11:06:36 -848.989019 0.000000 BFGS: 529 11:06:36 -848.989019 0.000000 BFGS: 530 11:06:36 -848.989019 0.000000 BFGS: 531 11:06:36 -848.989019 0.000000 BFGS: 532 11:06:36 -848.989019 0.000000 BFGS: 533 11:06:37 -848.989019 0.000000 BFGS: 534 11:06:37 -848.989019 0.000000 BFGS: 535 11:06:37 -848.989019 0.000000 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