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 17:00:55 -80.879750 400.553257 BFGS: 1 17:00:56 -190.110688 164.126782 BFGS: 2 17:00:56 -236.258295 161.033005 BFGS: 3 17:00:57 -261.335064 167.269665 BFGS: 4 17:00:57 -282.109864 167.324106 BFGS: 5 17:00:58 -303.282792 125.961925 BFGS: 6 17:00:59 -322.312097 114.463024 BFGS: 7 17:00:59 -337.729223 101.933130 BFGS: 8 17:00:59 -349.206149 90.457476 BFGS: 9 17:00:59 -359.415711 81.936233 BFGS: 10 17:00:59 -367.932860 74.794081 BFGS: 11 17:01:00 -375.881069 67.340060 BFGS: 12 17:01:01 -383.392277 61.087710 BFGS: 13 17:01:01 -390.356226 54.402948 BFGS: 14 17:01:02 -397.465240 49.109446 BFGS: 15 17:01:03 -404.325488 43.526322 BFGS: 16 17:01:04 -411.118885 38.852784 BFGS: 17 17:01:05 -417.828043 34.554747 BFGS: 18 17:01:05 -424.195694 30.838987 BFGS: 19 17:01:06 -430.415605 27.511558 BFGS: 20 17:01:06 -436.360854 24.741749 BFGS: 21 17:01:07 -442.186366 22.384560 BFGS: 22 17:01:07 -447.858216 20.471584 BFGS: 23 17:01:08 -453.484356 18.862883 BFGS: 24 17:01:08 -459.119313 17.892404 BFGS: 25 17:01:09 -464.781507 17.655047 BFGS: 26 17:01:09 -470.558999 17.968512 BFGS: 27 17:01:10 -476.553908 18.188198 BFGS: 28 17:01:11 -482.851197 17.192625 BFGS: 29 17:01:12 -488.028484 15.638693 BFGS: 30 17:01:12 -492.225501 12.745421 BFGS: 31 17:01:12 -494.958107 12.982973 BFGS: 32 17:01:13 -497.474969 13.157358 BFGS: 33 17:01:13 -499.872748 13.289382 BFGS: 34 17:01:14 -502.192426 13.398830 BFGS: 35 17:01:14 -504.447403 13.488352 BFGS: 36 17:01:15 -506.639625 13.653725 BFGS: 37 17:01:15 -508.777673 13.809225 BFGS: 38 17:01:16 -510.877715 13.955880 BFGS: 39 17:01:16 -512.950202 14.098803 BFGS: 40 17:01:17 -515.007571 14.237864 BFGS: 41 17:01:18 -517.059669 14.375066 BFGS: 42 17:01:18 -519.110914 14.507052 BFGS: 43 17:01:19 -521.158722 14.626992 BFGS: 44 17:01:19 -523.204150 14.741267 BFGS: 45 17:01:19 -525.241347 14.839654 BFGS: 46 17:01:20 -527.273176 14.931880 BFGS: 47 17:01:20 -529.291442 15.005498 BFGS: 48 17:01:20 -531.283167 15.071437 BFGS: 49 17:01:21 -533.237016 15.117014 BFGS: 50 17:01:22 -535.168162 15.154679 BFGS: 51 17:01:22 -537.088037 15.179191 BFGS: 52 17:01:23 -539.012473 15.195992 BFGS: 53 17:01:23 -540.938769 15.199458 BFGS: 54 17:01:24 -542.864922 15.189290 BFGS: 55 17:01:24 -544.787803 15.162479 BFGS: 56 17:01:24 -546.705082 15.122286 BFGS: 57 17:01:25 -548.610790 15.063638 BFGS: 58 17:01:26 -550.499134 14.993067 BFGS: 59 17:01:27 -552.368926 15.488775 BFGS: 60 17:01:27 -554.211626 16.513086 BFGS: 61 17:01:28 -556.031759 17.520700 BFGS: 62 17:01:28 -557.818502 18.547235 BFGS: 63 17:01:28 -559.575345 19.526641 BFGS: 64 17:01:29 -561.301040 20.479179 BFGS: 65 17:01:29 -563.000562 21.334293 BFGS: 66 17:01:30 -564.682432 22.197207 BFGS: 67 17:01:30 -566.353289 22.898251 BFGS: 68 17:01:31 -568.023386 23.634991 BFGS: 69 17:01:31 -569.698042 24.259991 BFGS: 70 17:01:32 -571.378333 24.904120 BFGS: 71 17:01:33 -573.063894 25.463135 BFGS: 72 17:01:33 -574.751157 26.078090 BFGS: 73 17:01:34 -576.440635 26.572264 BFGS: 74 17:01:34 -578.127223 27.203819 BFGS: 75 17:01:35 -579.813837 27.617169 BFGS: 76 17:01:35 -581.496289 28.228352 BFGS: 77 17:01:36 -583.175971 28.625378 BFGS: 78 17:01:36 -584.852979 29.158433 BFGS: 79 17:01:36 -586.525253 29.548118 BFGS: 80 17:01:37 -588.197666 30.016323 BFGS: 81 17:01:37 -589.866461 30.398203 BFGS: 82 17:01:38 -591.538781 30.805544 BFGS: 83 17:01:38 -593.210172 31.198627 BFGS: 84 17:01:39 -594.888785 31.563585 BFGS: 85 17:01:39 -596.569613 31.952919 BFGS: 86 17:01:40 -598.252969 32.335779 BFGS: 87 17:01:40 -599.927264 32.725405 BFGS: 88 17:01:41 -601.544167 33.329841 BFGS: 89 17:01:41 -603.050522 33.759679 BFGS: 90 17:01:42 -604.440236 34.678165 BFGS: 91 17:01:42 -605.771658 35.092491 BFGS: 92 17:01:43 -607.074240 35.718544 BFGS: 93 17:01:43 -608.372650 36.448491 BFGS: 94 17:01:44 -609.669319 36.661607 BFGS: 95 17:01:45 -610.968251 37.563266 BFGS: 96 17:01:46 -612.269474 37.782932 BFGS: 97 17:01:46 -613.572204 38.579633 BFGS: 98 17:01:47 -614.875258 38.849372 BFGS: 99 17:01:47 -616.173148 39.563409 BFGS: 100 17:01:47 -617.474495 39.806636 BFGS: 101 17:01:48 -618.773820 40.372654 BFGS: 102 17:01:49 -620.082901 40.744125 BFGS: 103 17:01:49 -621.399592 41.203483 BFGS: 104 17:01:50 -622.725952 41.637308 BFGS: 105 17:01:51 -624.046698 42.064865 BFGS: 106 17:01:52 -625.331549 42.685560 BFGS: 107 17:01:52 -626.658470 43.202765 BFGS: 108 17:01:53 -628.012504 43.541519 BFGS: 109 17:01:54 -629.404426 44.333993 BFGS: 110 17:01:54 -630.838105 44.891977 BFGS: 111 17:01:55 -632.309282 45.656659 BFGS: 112 17:01:55 -633.818552 46.155154 BFGS: 113 17:01:56 -635.363788 46.780595 BFGS: 114 17:01:56 -636.952917 47.251849 BFGS: 115 17:01:56 -638.582264 47.704363 BFGS: 116 17:01:57 -640.270037 48.161178 BFGS: 117 17:01:58 -642.005857 48.465580 BFGS: 118 17:01:58 -643.806126 48.879771 BFGS: 119 17:01:59 -645.643849 49.052812 BFGS: 120 17:01:59 -647.515626 49.335534 BFGS: 121 17:02:00 -649.376338 49.348192 BFGS: 122 17:02:00 -651.223938 49.416604 BFGS: 123 17:02:01 -653.056953 49.272828 BFGS: 124 17:02:01 -654.911958 49.146794 BFGS: 125 17:02:01 -656.804129 48.903340 BFGS: 126 17:02:01 -658.712220 48.621230 BFGS: 127 17:02:01 -660.553026 48.277504 BFGS: 128 17:02:01 -662.299662 47.849492 BFGS: 129 17:02:01 -663.993393 47.359092 BFGS: 130 17:02:02 -665.610706 46.839525 BFGS: 131 17:02:02 -667.196899 46.184607 BFGS: 132 17:02:02 -668.730062 45.580916 BFGS: 133 17:02:02 -670.234442 44.730057 BFGS: 134 17:02:02 -671.710998 43.930269 BFGS: 135 17:02:02 -673.162253 42.834254 BFGS: 136 17:02:02 -674.622647 41.610947 BFGS: 137 17:02:02 -676.080095 40.080164 BFGS: 138 17:02:02 -677.579200 38.260118 BFGS: 139 17:02:02 -679.104367 37.904384 BFGS: 140 17:02:02 -680.673420 37.490903 BFGS: 141 17:02:02 -682.273737 37.079506 BFGS: 142 17:02:02 -683.948695 36.660506 BFGS: 143 17:02:02 -685.680613 36.145729 BFGS: 144 17:02:02 -687.452450 35.589745 BFGS: 145 17:02:02 -689.248033 35.006015 BFGS: 146 17:02:03 -691.098203 34.628629 BFGS: 147 17:02:03 -692.998753 33.980765 BFGS: 148 17:02:04 -694.816238 33.439397 BFGS: 149 17:02:04 -696.704267 32.646888 BFGS: 150 17:02:04 -698.491286 32.162884 BFGS: 151 17:02:05 -700.359281 31.499051 BFGS: 152 17:02:05 -702.256345 31.076441 BFGS: 153 17:02:06 -704.228553 30.405448 BFGS: 154 17:02:06 -706.280075 30.010969 BFGS: 155 17:02:06 -708.447501 29.334592 BFGS: 156 17:02:06 -710.606593 28.713209 BFGS: 157 17:02:07 -712.624875 28.163163 BFGS: 158 17:02:07 -714.600764 27.629887 BFGS: 159 17:02:08 -716.533831 26.859650 BFGS: 160 17:02:08 -718.505624 26.985411 BFGS: 161 17:02:08 -720.525881 26.453499 BFGS: 162 17:02:09 -722.620465 25.527280 BFGS: 163 17:02:09 -724.721877 25.270837 BFGS: 164 17:02:10 -726.829527 24.339645 BFGS: 165 17:02:10 -728.959986 24.014481 BFGS: 166 17:02:10 -731.108447 23.486225 BFGS: 167 17:02:11 -733.322852 23.232366 BFGS: 168 17:02:11 -735.483526 23.166647 BFGS: 169 17:02:12 -737.485474 23.016228 BFGS: 170 17:02:12 -739.574134 22.122423 BFGS: 171 17:02:13 -741.618871 21.368949 BFGS: 172 17:02:14 -743.596460 20.736150 BFGS: 173 17:02:14 -745.484205 20.151859 BFGS: 174 17:02:15 -747.312329 19.544786 BFGS: 175 17:02:16 -749.125175 18.846156 BFGS: 176 17:02:16 -750.936148 18.214639 BFGS: 177 17:02:17 -752.800722 18.033633 BFGS: 178 17:02:17 -754.721785 18.096387 BFGS: 179 17:02:18 -756.747920 18.138405 BFGS: 180 17:02:18 -758.829031 18.014717 BFGS: 181 17:02:19 -760.970096 17.781926 BFGS: 182 17:02:19 -763.110364 17.401849 BFGS: 183 17:02:19 -765.258066 16.811613 BFGS: 184 17:02:19 -767.247930 16.103959 BFGS: 185 17:02:19 -769.051333 14.781347 BFGS: 186 17:02:19 -770.678909 12.865236 BFGS: 187 17:02:20 -771.950986 11.000427 BFGS: 188 17:02:20 -772.980106 9.919381 BFGS: 189 17:02:20 -773.900012 8.358743 BFGS: 190 17:02:20 -774.836315 8.476340 BFGS: 191 17:02:20 -775.799025 8.801891 BFGS: 192 17:02:21 -776.670850 9.050619 BFGS: 193 17:02:21 -777.549833 9.253171 BFGS: 194 17:02:21 -778.536051 9.723543 BFGS: 195 17:02:21 -779.481380 10.372413 BFGS: 196 17:02:22 -780.310045 10.866594 BFGS: 197 17:02:22 -780.990577 10.869021 BFGS: 198 17:02:22 -781.678867 10.846829 BFGS: 199 17:02:23 -782.393335 11.084494 BFGS: 200 17:02:23 -783.133865 12.069269 BFGS: 201 17:02:24 -783.896978 12.886169 BFGS: 202 17:02:24 -784.626873 13.852884 BFGS: 203 17:02:25 -785.326110 13.762790 BFGS: 204 17:02:25 -785.972302 14.558348 BFGS: 205 17:02:26 -786.620041 13.930194 BFGS: 206 17:02:26 -787.258304 14.008017 BFGS: 207 17:02:26 -787.907321 13.305250 BFGS: 208 17:02:27 -788.555977 13.177796 BFGS: 209 17:02:27 -789.206143 12.799042 BFGS: 210 17:02:28 -789.853674 12.427016 BFGS: 211 17:02:28 -790.496566 12.798990 BFGS: 212 17:02:29 -791.137978 12.664907 BFGS: 213 17:02:29 -791.767228 12.772880 BFGS: 214 17:02:30 -792.393153 12.625450 BFGS: 215 17:02:30 -792.997725 12.584686 BFGS: 216 17:02:31 -793.594789 12.298596 BFGS: 217 17:02:31 -794.162011 12.134444 BFGS: 218 17:02:32 -794.713727 11.689168 BFGS: 219 17:02:33 -795.228905 11.407234 BFGS: 220 17:02:33 -795.723100 10.860298 BFGS: 221 17:02:34 -796.183571 10.465835 BFGS: 222 17:02:34 -796.621803 10.442886 BFGS: 223 17:02:34 -797.036477 10.413592 BFGS: 224 17:02:35 -797.434960 10.519981 BFGS: 225 17:02:35 -797.819439 10.532005 BFGS: 226 17:02:36 -798.193538 10.620338 BFGS: 227 17:02:36 -798.561834 10.663512 BFGS: 228 17:02:37 -798.924109 10.757114 BFGS: 229 17:02:37 -799.284275 10.828846 BFGS: 230 17:02:37 -799.639204 10.943604 BFGS: 231 17:02:37 -799.991667 11.043663 BFGS: 232 17:02:37 -800.341525 11.173513 BFGS: 233 17:02:38 -800.708399 11.270502 BFGS: 234 17:02:38 -801.096495 11.379763 BFGS: 235 17:02:38 -801.505467 11.446583 BFGS: 236 17:02:39 -801.941037 11.535748 BFGS: 237 17:02:39 -802.394725 11.887721 BFGS: 238 17:02:39 -802.872761 11.942706 BFGS: 239 17:02:40 -803.387621 11.846378 BFGS: 240 17:02:40 -803.887582 11.431350 BFGS: 241 17:02:40 -804.359713 11.009482 BFGS: 242 17:02:40 -804.787288 10.595348 BFGS: 243 17:02:40 -805.244709 9.967020 BFGS: 244 17:02:40 -805.683504 9.395688 BFGS: 245 17:02:40 -806.136627 8.716259 BFGS: 246 17:02:40 -806.565720 8.085437 BFGS: 247 17:02:40 -806.992225 7.606600 BFGS: 248 17:02:40 -807.380782 7.449799 BFGS: 249 17:02:40 -807.742947 7.812171 BFGS: 250 17:02:40 -808.052407 8.156089 BFGS: 251 17:02:41 -808.306266 8.325334 BFGS: 252 17:02:41 -808.525483 8.385481 BFGS: 253 17:02:41 -808.710336 8.135084 BFGS: 254 17:02:41 -808.896123 7.833655 BFGS: 255 17:02:41 -809.083262 7.860448 BFGS: 256 17:02:41 -809.283705 7.739499 BFGS: 257 17:02:41 -809.489373 7.362182 BFGS: 258 17:02:42 -809.696660 6.498634 BFGS: 259 17:02:42 -809.856025 5.401806 BFGS: 260 17:02:43 -809.951874 4.689200 BFGS: 261 17:02:43 -810.059681 5.169860 BFGS: 262 17:02:43 -810.146138 5.261792 BFGS: 263 17:02:44 -810.195638 5.570539 BFGS: 264 17:02:44 -810.253379 5.419423 BFGS: 265 17:02:44 -810.330963 4.792473 BFGS: 266 17:02:45 -810.398104 4.422344 BFGS: 267 17:02:45 -810.511806 4.480183 BFGS: 268 17:02:46 -810.615432 4.079364 BFGS: 269 17:02:46 -810.669688 3.707005 BFGS: 270 17:02:47 -810.708297 3.202284 BFGS: 271 17:02:48 -810.739519 2.967033 BFGS: 272 17:02:48 -810.783166 3.167012 BFGS: 273 17:02:49 -810.819126 3.308378 BFGS: 274 17:02:49 -810.853298 3.771802 BFGS: 275 17:02:49 -810.874915 3.939126 BFGS: 276 17:02:49 -810.895916 3.965929 BFGS: 277 17:02:50 -810.919133 3.950229 BFGS: 278 17:02:51 -810.963641 3.853189 BFGS: 279 17:02:51 -811.026845 3.886329 BFGS: 280 17:02:52 -811.146382 4.016611 BFGS: 281 17:02:52 -811.280567 4.375018 BFGS: 282 17:02:53 -811.439349 4.823026 BFGS: 283 17:02:53 -811.595723 5.133953 BFGS: 284 17:02:53 -811.729256 4.960803 BFGS: 285 17:02:54 -811.878668 4.416598 BFGS: 286 17:02:54 -812.009186 3.699192 BFGS: 287 17:02:55 -812.115313 3.223327 BFGS: 288 17:02:55 -812.219206 2.964716 BFGS: 289 17:02:55 -812.284631 2.712683 BFGS: 290 17:02:56 -812.344362 3.036936 BFGS: 291 17:02:56 -812.391478 3.167434 BFGS: 292 17:02:56 -812.443734 3.424512 BFGS: 293 17:02:57 -812.485753 3.356961 BFGS: 294 17:02:57 -812.543266 2.877188 BFGS: 295 17:02:57 -812.593638 3.278029 BFGS: 296 17:02:58 -812.641039 3.240930 BFGS: 297 17:02:58 -812.682211 3.174086 BFGS: 298 17:02:58 -812.727484 3.159278 BFGS: 299 17:02:59 -812.791805 3.243573 BFGS: 300 17:02:59 -812.880271 3.859059 BFGS: 301 17:03:00 -812.974809 4.633882 BFGS: 302 17:03:00 -813.071110 5.390513 BFGS: 303 17:03:01 -813.169640 6.131195 BFGS: 304 17:03:01 -813.306601 6.763062 BFGS: 305 17:03:02 -813.451926 7.341032 BFGS: 306 17:03:02 -813.628386 7.405798 BFGS: 307 17:03:02 -813.814229 7.208842 BFGS: 308 17:03:03 -813.998114 6.863851 BFGS: 309 17:03:03 -814.193579 6.989657 BFGS: 310 17:03:03 -814.403292 6.993002 BFGS: 311 17:03:04 -814.626166 6.859325 BFGS: 312 17:03:04 -814.855575 6.622281 BFGS: 313 17:03:05 -815.064621 6.328920 BFGS: 314 17:03:05 -815.247966 5.988918 BFGS: 315 17:03:05 -815.412145 5.819917 BFGS: 316 17:03:06 -815.519322 5.543182 BFGS: 317 17:03:06 -815.630096 5.672766 BFGS: 318 17:03:06 -815.707952 5.929081 BFGS: 319 17:03:07 -815.774971 6.271092 BFGS: 320 17:03:07 -815.829297 6.880754 BFGS: 321 17:03:08 -815.899495 7.075686 BFGS: 322 17:03:08 -816.006561 7.352827 BFGS: 323 17:03:09 -816.126948 7.263776 BFGS: 324 17:03:09 -816.237530 7.206263 BFGS: 325 17:03:10 -816.346488 6.967587 BFGS: 326 17:03:10 -816.449864 6.751457 BFGS: 327 17:03:11 -816.552667 6.445125 BFGS: 328 17:03:11 -816.651760 6.135676 BFGS: 329 17:03:12 -816.748819 5.771350 BFGS: 330 17:03:12 -816.842716 5.392733 BFGS: 331 17:03:13 -816.934517 4.980778 BFGS: 332 17:03:13 -817.023996 4.558126 BFGS: 333 17:03:14 -817.112857 4.121486 BFGS: 334 17:03:14 -817.201579 3.683762 BFGS: 335 17:03:15 -817.291954 3.261889 BFGS: 336 17:03:15 -817.386448 2.844731 BFGS: 337 17:03:16 -817.486810 2.475907 BFGS: 338 17:03:17 -817.597731 2.253226 BFGS: 339 17:03:17 -817.721912 2.299307 BFGS: 340 17:03:17 -817.855855 2.738676 BFGS: 341 17:03:18 -817.977492 3.036562 BFGS: 342 17:03:19 -818.095834 3.463881 BFGS: 343 17:03:19 -818.208272 3.570815 BFGS: 344 17:03:20 -818.320994 3.977440 BFGS: 345 17:03:21 -818.429760 3.941604 BFGS: 346 17:03:21 -818.538140 4.198062 BFGS: 347 17:03:22 -818.645940 4.150756 BFGS: 348 17:03:22 -818.753891 4.235453 BFGS: 349 17:03:23 -818.862052 4.190169 BFGS: 350 17:03:23 -818.971489 4.195011 BFGS: 351 17:03:23 -819.081320 4.181041 BFGS: 352 17:03:24 -819.194109 4.190992 BFGS: 353 17:03:24 -819.307889 4.239720 BFGS: 354 17:03:25 -819.426278 4.280246 BFGS: 355 17:03:25 -819.544921 4.388767 BFGS: 356 17:03:26 -819.670995 4.715274 BFGS: 357 17:03:26 -819.795729 5.030440 BFGS: 358 17:03:26 -819.930320 5.372425 BFGS: 359 17:03:27 -820.065251 5.690462 BFGS: 360 17:03:27 -820.208225 6.024468 BFGS: 361 17:03:28 -820.356450 6.351634 BFGS: 362 17:03:29 -820.512372 6.690105 BFGS: 363 17:03:29 -820.673088 7.017962 BFGS: 364 17:03:29 -820.840930 7.349095 BFGS: 365 17:03:30 -821.014929 7.666562 BFGS: 366 17:03:30 -821.193258 7.990612 BFGS: 367 17:03:31 -821.377504 8.295939 BFGS: 368 17:03:31 -821.564250 8.597585 BFGS: 369 17:03:31 -821.758273 8.880957 BFGS: 370 17:03:31 -821.952120 9.154413 BFGS: 371 17:03:32 -822.154397 9.405907 BFGS: 372 17:03:33 -822.358370 9.640938 BFGS: 373 17:03:33 -822.568443 9.854278 BFGS: 374 17:03:34 -822.785710 10.032530 BFGS: 375 17:03:34 -823.007360 10.211404 BFGS: 376 17:03:34 -823.240521 10.302327 BFGS: 377 17:03:35 -823.474618 10.475440 BFGS: 378 17:03:35 -823.723404 10.472963 BFGS: 379 17:03:36 -823.977009 10.588166 BFGS: 380 17:03:36 -824.243932 10.935930 BFGS: 381 17:03:37 -824.520086 11.497244 BFGS: 382 17:03:37 -824.808064 12.068168 BFGS: 383 17:03:38 -825.105120 12.658221 BFGS: 384 17:03:38 -825.413613 13.265541 BFGS: 385 17:03:39 -825.726765 13.885282 BFGS: 386 17:03:40 -826.054123 14.502647 BFGS: 387 17:03:40 -826.382022 15.150402 BFGS: 388 17:03:40 -826.729698 15.760597 BFGS: 389 17:03:41 -827.069567 16.401595 BFGS: 390 17:03:41 -827.442752 17.032265 BFGS: 391 17:03:42 -827.802515 17.609241 BFGS: 392 17:03:42 -828.209604 18.301796 BFGS: 393 17:03:42 -828.607491 18.735730 BFGS: 394 17:03:43 -829.069902 19.509258 BFGS: 395 17:03:43 -829.517189 19.742668 BFGS: 396 17:03:43 -830.042336 20.419400 BFGS: 397 17:03:43 -830.576575 20.639619 BFGS: 398 17:03:44 -831.185782 20.867123 BFGS: 399 17:03:44 -831.870410 20.809610 BFGS: 400 17:03:44 -832.614528 20.284107 BFGS: 401 17:03:45 -833.446116 19.323558 BFGS: 402 17:03:45 -834.265868 18.600574 BFGS: 403 17:03:45 -835.274754 16.720648 BFGS: 404 17:03:45 -836.168813 16.488125 BFGS: 405 17:03:45 -837.279786 15.349239 BFGS: 406 17:03:45 -838.371402 13.186219 BFGS: 407 17:03:46 -839.367318 13.291885 BFGS: 408 17:03:46 -840.415932 12.311306 BFGS: 409 17:03:47 -841.162712 12.454068 BFGS: 410 17:03:47 -841.820777 13.221188 BFGS: 411 17:03:48 -842.299124 12.982814 BFGS: 412 17:03:48 -842.706348 14.327678 BFGS: 413 17:03:48 -843.107960 14.166655 BFGS: 414 17:03:49 -843.524222 13.819322 BFGS: 415 17:03:49 -843.878591 13.513618 BFGS: 416 17:03:49 -844.103474 11.742164 BFGS: 417 17:03:50 -844.327880 11.618710 BFGS: 418 17:03:50 -844.501256 10.784037 BFGS: 419 17:03:51 -844.672183 10.403650 BFGS: 420 17:03:51 -844.853521 9.891176 BFGS: 421 17:03:52 -845.026566 9.320035 BFGS: 422 17:03:52 -845.216003 8.877019 BFGS: 423 17:03:53 -845.343486 8.635629 BFGS: 424 17:03:53 -845.444786 8.759013 BFGS: 425 17:03:53 -845.526159 8.970539 BFGS: 426 17:03:54 -845.593483 8.963715 BFGS: 427 17:03:54 -845.657065 8.956366 BFGS: 428 17:03:54 -845.723299 8.790138 BFGS: 429 17:03:55 -845.791377 8.593833 BFGS: 430 17:03:55 -845.862356 8.266647 BFGS: 431 17:03:56 -845.936561 8.097465 BFGS: 432 17:03:56 -846.019046 7.983352 BFGS: 433 17:03:56 -846.105017 7.801977 BFGS: 434 17:03:57 -846.190780 7.551677 BFGS: 435 17:03:57 -846.275127 7.296863 BFGS: 436 17:03:57 -846.357451 7.126956 BFGS: 437 17:03:58 -846.437331 7.069538 BFGS: 438 17:03:58 -846.516429 7.038018 BFGS: 439 17:03:59 -846.594528 7.000592 BFGS: 440 17:03:59 -846.673635 6.975104 BFGS: 441 17:03:59 -846.753286 6.933394 BFGS: 442 17:03:59 -846.834377 6.893114 BFGS: 443 17:04:00 -846.916165 6.830720 BFGS: 444 17:04:00 -846.997907 6.766389 BFGS: 445 17:04:00 -847.079699 6.679826 BFGS: 446 17:04:01 -847.161199 6.585622 BFGS: 447 17:04:01 -847.242293 6.471765 BFGS: 448 17:04:02 -847.322749 6.342359 BFGS: 449 17:04:02 -847.401676 6.195124 BFGS: 450 17:04:03 -847.477833 6.031359 BFGS: 451 17:04:03 -847.550713 5.847786 BFGS: 452 17:04:03 -847.619676 5.646160 BFGS: 453 17:04:04 -847.684467 5.423302 BFGS: 454 17:04:04 -847.745199 5.181926 BFGS: 455 17:04:04 -847.802405 4.914142 BFGS: 456 17:04:04 -847.857603 4.626598 BFGS: 457 17:04:04 -847.912871 4.326996 BFGS: 458 17:04:04 -847.970453 4.022884 BFGS: 459 17:04:04 -848.030368 3.755652 BFGS: 460 17:04:04 -848.081616 3.605487 BFGS: 461 17:04:04 -848.128640 3.553051 BFGS: 462 17:04:05 -848.165864 3.496602 BFGS: 463 17:04:05 -848.205033 3.401314 BFGS: 464 17:04:06 -848.256705 3.102441 BFGS: 465 17:04:06 -848.310457 2.682052 BFGS: 466 17:04:07 -848.359055 2.172202 BFGS: 467 17:04:07 -848.385813 1.923885 BFGS: 468 17:04:08 -848.403621 1.813959 BFGS: 469 17:04:08 -848.420679 1.802102 BFGS: 470 17:04:09 -848.436288 1.823065 BFGS: 471 17:04:09 -848.452440 1.814109 BFGS: 472 17:04:10 -848.469568 1.791463 BFGS: 473 17:04:10 -848.487564 1.819960 BFGS: 474 17:04:11 -848.506438 1.851389 BFGS: 475 17:04:11 -848.526125 1.889238 BFGS: 476 17:04:12 -848.546473 1.928379 BFGS: 477 17:04:12 -848.567529 1.961926 BFGS: 478 17:04:12 -848.589103 1.991523 BFGS: 479 17:04:13 -848.611360 2.007823 BFGS: 480 17:04:13 -848.634529 2.009839 BFGS: 481 17:04:14 -848.658615 1.991377 BFGS: 482 17:04:14 -848.683737 1.951388 BFGS: 483 17:04:14 -848.710463 1.880978 BFGS: 484 17:04:15 -848.738789 1.781747 BFGS: 485 17:04:15 -848.769222 1.642268 BFGS: 486 17:04:16 -848.801678 1.455878 BFGS: 487 17:04:16 -848.836816 1.283508 BFGS: 488 17:04:17 -848.867826 1.224825 BFGS: 489 17:04:17 -848.891754 1.177452 BFGS: 490 17:04:18 -848.916319 1.032400 BFGS: 491 17:04:19 -848.925282 0.940304 BFGS: 492 17:04:20 -848.932240 1.031562 BFGS: 493 17:04:20 -848.939587 0.980629 BFGS: 494 17:04:21 -848.945843 0.881899 BFGS: 495 17:04:22 -848.951400 0.769551 BFGS: 496 17:04:22 -848.955575 0.664736 BFGS: 497 17:04:23 -848.959333 0.578157 BFGS: 498 17:04:23 -848.962773 0.541697 BFGS: 499 17:04:24 -848.966165 0.505182 BFGS: 500 17:04:24 -848.970084 0.456346 BFGS: 501 17:04:25 -848.975205 0.474285 BFGS: 502 17:04:25 -848.981029 0.398418 BFGS: 503 17:04:26 -848.985334 0.340069 BFGS: 504 17:04:26 -848.987456 0.155642 BFGS: 505 17:04:27 -848.988320 0.103043 BFGS: 506 17:04:27 -848.988753 0.069337 BFGS: 507 17:04:28 -848.988953 0.036603 BFGS: 508 17:04:28 -848.989006 0.018404 BFGS: 509 17:04:29 -848.989016 0.005977 BFGS: 510 17:04:29 -848.989018 0.005270 BFGS: 511 17:04:30 -848.989019 0.002529 BFGS: 512 17:04:30 -848.989019 0.001401 BFGS: 513 17:04:30 -848.989019 0.001026 BFGS: 514 17:04:31 -848.989019 0.001029 BFGS: 515 17:04:31 -848.989019 0.000812 BFGS: 516 17:04:32 -848.989019 0.000490 BFGS: 517 17:04:32 -848.989019 0.000341 BFGS: 518 17:04:33 -848.989019 0.000310 BFGS: 519 17:04:33 -848.989019 0.000230 BFGS: 520 17:04:34 -848.989019 0.000140 BFGS: 521 17:04:35 -848.989019 0.000072 BFGS: 522 17:04:35 -848.989019 0.000027 BFGS: 523 17:04:36 -848.989019 0.000012 BFGS: 524 17:04:36 -848.989019 0.000004 BFGS: 525 17:04:37 -848.989019 0.000001 BFGS: 526 17:04:37 -848.989019 0.000000 BFGS: 527 17:04:38 -848.989019 0.000000 BFGS: 528 17:04:38 -848.989019 0.000000 BFGS: 529 17:04:38 -848.989019 0.000000 BFGS: 530 17:04:39 -848.989019 0.000000 BFGS: 531 17:04:39 -848.989019 0.000000 BFGS: 532 17:04:39 -848.989019 0.000000 BFGS: 533 17:04:40 -848.989019 0.000000 BFGS: 534 17:04:40 -848.989019 0.000000 BFGS: 535 17:04:40 -848.989019 0.000000 Minimization converged after 535 steps. Maximum force component: 9.472051015063652e-09 eV/Angstrom Maximum stress component: 2.550139797593917e-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([[12.017846652122449, 0.19441635430059695, -0.18158631858112662], [0.3351262778207325, 5.391218158248766, -0.3274264749282615], [-5.998486434640477, -0.38270333096819315, 3.928162222170235]]) forces = [[ 2.94906869e-09 -3.09845199e-09 -1.91604399e-09] [-2.94906869e-09 3.09845199e-09 1.91604399e-09] [-8.37665952e-10 1.16226056e-09 -5.76928932e-09] [ 8.37665952e-10 -1.16226056e-09 5.76928932e-09] [-1.10477651e-09 8.77846336e-11 4.96993812e-09] [ 1.10477651e-09 -8.77846336e-11 -4.96993812e-09] [-1.11525649e-09 -5.24059682e-09 -3.29250994e-09] [ 1.11525649e-09 5.24059682e-09 3.29250994e-09] [ 1.93456301e-09 -1.46414118e-09 -2.36669057e-09] [-1.93456301e-09 1.46414118e-09 2.36669057e-09] [-1.79195545e-09 4.88935003e-09 -1.22632166e-09] [ 1.79195545e-09 -4.88935003e-09 1.22632166e-09] [-6.25962912e-10 -3.11744635e-09 -1.38256258e-09] [ 6.25962912e-10 3.11744635e-09 1.38256258e-09] [ 4.57498458e-10 3.36972257e-09 -2.98843550e-09] [-4.57498458e-10 -3.36972257e-09 2.98843550e-09] [-7.86477767e-10 -1.06739624e-09 9.58803737e-11] [ 7.86477767e-10 1.06739624e-09 -9.58803737e-11] [ 2.59671651e-09 -2.64958660e-09 8.48326785e-10] [-2.59671651e-09 2.64958660e-09 -8.48326785e-10] [ 3.30032824e-09 -4.02419629e-09 -4.37469563e-09] [-3.30032824e-09 4.02419629e-09 4.37469563e-09] [-2.10003694e-09 1.34438106e-10 1.82653144e-09] [ 2.10003694e-09 -1.34438106e-10 -1.82653144e-09] [ 1.25471691e-09 -6.10370420e-09 -4.27817486e-11] [-1.25471691e-09 6.10370420e-09 4.27817486e-11] [-2.78470182e-09 9.47205102e-09 -1.57117261e-09] [ 2.78470182e-09 -9.47205102e-09 1.57117261e-09] [ 1.39855730e-09 -1.15523451e-09 -1.03842448e-09] [-1.39855730e-09 1.15523451e-09 1.03842448e-09] [ 6.83531942e-09 -6.40869751e-11 5.36528159e-10] [-6.83531942e-09 6.40869751e-11 -5.36528159e-10]] stress = [ 2.55013980e-10 4.93733217e-11 -1.53099455e-10 1.24130875e-10 1.20870724e-10 1.93886726e-10] energy per atom = -26.530906839260094 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0