element(s): ['O', 'V'] AFLOW prototype label: A5B3_mP32_13_ef4g_ab2g Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y3', 'y4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.0064', '0.51627958', '0.7085865', '109.159', '0.81265577', '0.70557822', '0.19948255', '0.14945839', '0.53396244', '0.31451321', '0.34063836', '0.9781915', '0.41926555', '0.15039028', '0.36311854', '0.077475508', '0.34093833', '0.13544581', '0.36764869', '0.0019002228', '0.59131418', '0.12931559', '0.49597406', '0.90836629'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'V', 'V', 'V', 'V'] representative atom coordinates = [[0. 0.18734423 0.25 ] [0.5 0.70557822 0.25 ] [0.80051745 0.14945839 0.26655501] [0.68548679 0.34063836 0.70729529] [0.58073445 0.15039028 0.21761591] [0.92252449 0.34093833 0.78707868] [0. 0. 0. ] [0.5 0.5 0. ] [0.63235131 0.00190022 0.04103713] [0.87068441 0.49597406 0.96231812]] spacegroup = 13 cell = [[14.0347, 0, 0], [0, 5.1661, 0], [-5.2412143149223, 0, 4.7752952437576]] ========================================= Step Time Energy fmax BFGS: 0 17:01:00 -320.042145 222.091034 BFGS: 1 17:01:00 -373.838399 78.208335 BFGS: 2 17:01:01 -386.218392 71.269143 BFGS: 3 17:01:01 -394.912161 63.781553 BFGS: 4 17:01:02 -402.142115 57.086893 BFGS: 5 17:01:02 -409.567368 51.792308 BFGS: 6 17:01:03 -417.753487 47.093288 BFGS: 7 17:01:03 -426.310202 41.143576 BFGS: 8 17:01:04 -435.149675 35.125976 BFGS: 9 17:01:05 -443.642197 29.521474 BFGS: 10 17:01:05 -451.800717 24.442098 BFGS: 11 17:01:06 -459.156404 20.443845 BFGS: 12 17:01:07 -466.072830 16.914861 BFGS: 13 17:01:08 -472.270310 14.450755 BFGS: 14 17:01:08 -478.390164 12.687096 BFGS: 15 17:01:09 -483.663698 11.599834 BFGS: 16 17:01:09 -488.339839 10.956262 BFGS: 17 17:01:10 -492.696133 10.661319 BFGS: 18 17:01:10 -496.925409 10.477997 BFGS: 19 17:01:11 -501.089279 10.481868 BFGS: 20 17:01:11 -505.311643 10.546025 BFGS: 21 17:01:11 -509.612880 10.701753 BFGS: 22 17:01:11 -513.971554 10.922850 BFGS: 23 17:01:11 -518.505822 11.743356 BFGS: 24 17:01:11 -523.371215 13.071950 BFGS: 25 17:01:11 -528.814743 14.374045 BFGS: 26 17:01:12 -535.159647 15.619200 BFGS: 27 17:01:12 -542.581014 16.678815 BFGS: 28 17:01:12 -550.122223 17.065643 BFGS: 29 17:01:13 -555.455223 16.847143 BFGS: 30 17:01:13 -559.052388 16.996101 BFGS: 31 17:01:13 -562.149137 17.493192 BFGS: 32 17:01:13 -564.891864 18.088801 BFGS: 33 17:01:13 -567.553019 18.393500 BFGS: 34 17:01:13 -570.098709 18.833994 BFGS: 35 17:01:13 -572.582071 19.101628 BFGS: 36 17:01:13 -575.069002 19.383592 BFGS: 37 17:01:14 -577.519731 19.634205 BFGS: 38 17:01:14 -579.921190 19.870135 BFGS: 39 17:01:14 -582.248088 20.089213 BFGS: 40 17:01:15 -584.490803 20.298505 BFGS: 41 17:01:15 -586.645178 20.492490 BFGS: 42 17:01:15 -588.717602 20.678811 BFGS: 43 17:01:16 -590.715519 20.848068 BFGS: 44 17:01:16 -592.652028 21.008319 BFGS: 45 17:01:17 -594.537782 21.148677 BFGS: 46 17:01:17 -596.384911 21.281427 BFGS: 47 17:01:17 -598.201713 21.398001 BFGS: 48 17:01:18 -599.997114 21.491951 BFGS: 49 17:01:18 -601.778264 21.566253 BFGS: 50 17:01:19 -603.549081 21.612153 BFGS: 51 17:01:19 -605.308348 21.630413 BFGS: 52 17:01:20 -607.047685 21.604230 BFGS: 53 17:01:20 -608.752477 21.543420 BFGS: 54 17:01:20 -610.405324 21.454842 BFGS: 55 17:01:20 -611.989169 21.347040 BFGS: 56 17:01:20 -613.503492 21.248029 BFGS: 57 17:01:20 -614.956952 21.173439 BFGS: 58 17:01:20 -616.362539 21.131249 BFGS: 59 17:01:20 -617.731110 21.120762 BFGS: 60 17:01:20 -619.070552 21.126893 BFGS: 61 17:01:20 -620.388010 21.155941 BFGS: 62 17:01:20 -621.690685 21.191511 BFGS: 63 17:01:20 -622.984372 21.231690 BFGS: 64 17:01:20 -624.274183 21.279221 BFGS: 65 17:01:21 -625.562985 21.328633 BFGS: 66 17:01:21 -626.850954 21.384231 BFGS: 67 17:01:22 -628.136773 21.428046 BFGS: 68 17:01:22 -629.418828 21.466219 BFGS: 69 17:01:22 -630.695622 21.488327 BFGS: 70 17:01:23 -631.967133 21.500444 BFGS: 71 17:01:24 -633.232162 21.487631 BFGS: 72 17:01:24 -634.491656 21.460929 BFGS: 73 17:01:24 -635.743130 21.406055 BFGS: 74 17:01:25 -636.988270 21.341404 BFGS: 75 17:01:25 -638.226560 21.240864 BFGS: 76 17:01:26 -639.460884 21.151806 BFGS: 77 17:01:26 -640.690963 21.008410 BFGS: 78 17:01:27 -641.918843 20.906842 BFGS: 79 17:01:27 -643.145834 20.742039 BFGS: 80 17:01:28 -644.373312 20.605028 BFGS: 81 17:01:29 -645.606310 20.445504 BFGS: 82 17:01:29 -646.842433 20.276193 BFGS: 83 17:01:30 -648.086306 20.111347 BFGS: 84 17:01:30 -649.330604 19.921913 BFGS: 85 17:01:30 -650.567425 19.746260 BFGS: 86 17:01:31 -651.796901 19.541531 BFGS: 87 17:01:32 -653.021911 19.338521 BFGS: 88 17:01:32 -654.244182 19.126330 BFGS: 89 17:01:33 -655.464670 18.889109 BFGS: 90 17:01:33 -656.681508 18.632027 BFGS: 91 17:01:34 -657.893598 18.353857 BFGS: 92 17:01:34 -659.099397 18.056147 BFGS: 93 17:01:35 -660.296141 17.740657 BFGS: 94 17:01:35 -661.483295 17.414449 BFGS: 95 17:01:35 -662.658377 17.076375 BFGS: 96 17:01:36 -663.821366 16.727938 BFGS: 97 17:01:36 -664.970635 16.376569 BFGS: 98 17:01:37 -666.107039 16.029679 BFGS: 99 17:01:38 -667.230950 15.686412 BFGS: 100 17:01:39 -668.344358 15.354632 BFGS: 101 17:01:39 -669.448065 15.028072 BFGS: 102 17:01:40 -670.544130 14.715921 BFGS: 103 17:01:41 -671.633077 14.419480 BFGS: 104 17:01:41 -672.716797 14.132076 BFGS: 105 17:01:42 -673.795723 14.145780 BFGS: 106 17:01:43 -674.870275 14.472609 BFGS: 107 17:01:44 -675.940278 14.796902 BFGS: 108 17:01:44 -677.005957 15.123568 BFGS: 109 17:01:45 -678.066490 15.444177 BFGS: 110 17:01:45 -679.122441 15.773459 BFGS: 111 17:01:46 -680.172197 16.092147 BFGS: 112 17:01:46 -681.217554 16.426128 BFGS: 113 17:01:46 -682.256380 16.743570 BFGS: 114 17:01:47 -683.291315 17.081193 BFGS: 115 17:01:47 -684.318427 17.401763 BFGS: 116 17:01:47 -685.341746 17.740220 BFGS: 117 17:01:48 -686.360397 18.067039 BFGS: 118 17:01:48 -687.374472 18.404681 BFGS: 119 17:01:49 -688.384858 18.735281 BFGS: 120 17:01:49 -689.392058 19.072871 BFGS: 121 17:01:50 -690.396223 19.407633 BFGS: 122 17:01:50 -691.397318 19.747341 BFGS: 123 17:01:51 -692.396028 20.079575 BFGS: 124 17:01:51 -693.393521 20.422954 BFGS: 125 17:01:52 -694.389568 20.752631 BFGS: 126 17:01:52 -695.384782 21.098183 BFGS: 127 17:01:52 -696.378294 21.423611 BFGS: 128 17:01:53 -697.370979 21.773667 BFGS: 129 17:01:53 -698.363783 22.096403 BFGS: 130 17:01:54 -699.355407 22.440072 BFGS: 131 17:01:54 -700.347985 22.764771 BFGS: 132 17:01:54 -701.340198 23.101105 BFGS: 133 17:01:55 -702.334032 23.426258 BFGS: 134 17:01:55 -703.327167 23.754618 BFGS: 135 17:01:56 -704.323212 24.077797 BFGS: 136 17:01:56 -705.320031 24.397002 BFGS: 137 17:01:56 -706.320037 24.715154 BFGS: 138 17:01:57 -707.319924 25.024333 BFGS: 139 17:01:57 -708.325036 25.337707 BFGS: 140 17:01:57 -709.330241 25.636758 BFGS: 141 17:01:58 -710.341672 25.939687 BFGS: 142 17:01:58 -711.353200 26.235435 BFGS: 143 17:01:58 -712.373573 26.528239 BFGS: 144 17:01:59 -713.393186 26.801157 BFGS: 145 17:01:59 -714.422871 27.084413 BFGS: 146 17:02:00 -715.453016 27.339911 BFGS: 147 17:02:00 -716.493933 27.605708 BFGS: 148 17:02:01 -717.536369 27.844059 BFGS: 149 17:02:01 -718.589764 28.090129 BFGS: 150 17:02:02 -719.647101 28.309504 BFGS: 151 17:02:03 -720.716247 28.534226 BFGS: 152 17:02:03 -721.791080 28.733080 BFGS: 153 17:02:03 -722.878373 28.937519 BFGS: 154 17:02:04 -723.972797 29.111064 BFGS: 155 17:02:05 -725.081821 29.292176 BFGS: 156 17:02:05 -726.198759 29.435910 BFGS: 157 17:02:06 -727.332927 29.593492 BFGS: 158 17:02:07 -728.476721 29.703050 BFGS: 159 17:02:07 -729.640702 29.839243 BFGS: 160 17:02:08 -730.816004 29.913428 BFGS: 161 17:02:08 -732.011631 30.023424 BFGS: 162 17:02:09 -733.221828 30.062042 BFGS: 163 17:02:09 -734.457804 30.138566 BFGS: 164 17:02:10 -735.714515 30.149488 BFGS: 165 17:02:10 -736.998945 30.182673 BFGS: 166 17:02:11 -738.311584 30.164072 BFGS: 167 17:02:12 -739.653559 30.146927 BFGS: 168 17:02:13 -741.030843 30.094458 BFGS: 169 17:02:13 -742.441651 30.019479 BFGS: 170 17:02:14 -743.897497 29.934383 BFGS: 171 17:02:15 -745.389869 29.791347 BFGS: 172 17:02:15 -746.937953 30.097426 BFGS: 173 17:02:16 -748.526691 30.311003 BFGS: 174 17:02:17 -750.175400 30.669291 BFGS: 175 17:02:18 -751.862032 30.712876 BFGS: 176 17:02:18 -753.574079 30.918622 BFGS: 177 17:02:19 -755.305669 30.763075 BFGS: 178 17:02:19 -757.040490 30.706643 BFGS: 179 17:02:19 -758.656821 30.376095 BFGS: 180 17:02:20 -760.172261 30.188127 BFGS: 181 17:02:21 -761.595261 30.001176 BFGS: 182 17:02:21 -762.943230 29.745471 BFGS: 183 17:02:22 -764.207581 29.696278 BFGS: 184 17:02:22 -765.406504 29.286795 BFGS: 185 17:02:23 -766.530902 29.204782 BFGS: 186 17:02:24 -767.625122 28.708778 BFGS: 187 17:02:25 -768.665618 28.323140 BFGS: 188 17:02:26 -769.741602 27.800991 BFGS: 189 17:02:27 -770.864797 26.944612 BFGS: 190 17:02:27 -771.899804 26.303273 BFGS: 191 17:02:28 -772.873452 25.452395 BFGS: 192 17:02:28 -773.812916 24.810959 BFGS: 193 17:02:28 -774.737246 24.030346 BFGS: 194 17:02:29 -775.661128 23.333121 BFGS: 195 17:02:29 -776.582279 22.577866 BFGS: 196 17:02:30 -777.501954 21.849029 BFGS: 197 17:02:30 -778.416581 21.088644 BFGS: 198 17:02:30 -779.322081 20.343863 BFGS: 199 17:02:31 -780.218545 19.580416 BFGS: 200 17:02:31 -781.101986 18.834689 BFGS: 201 17:02:31 -781.974211 18.082893 BFGS: 202 17:02:32 -782.832848 17.350813 BFGS: 203 17:02:32 -783.681779 16.687367 BFGS: 204 17:02:33 -784.521313 16.522233 BFGS: 205 17:02:33 -785.354832 16.367186 BFGS: 206 17:02:34 -786.183697 16.223324 BFGS: 207 17:02:34 -787.011810 16.087148 BFGS: 208 17:02:35 -787.840817 15.957540 BFGS: 209 17:02:35 -788.675713 15.837874 BFGS: 210 17:02:36 -789.519535 15.728994 BFGS: 211 17:02:36 -790.377156 15.639041 BFGS: 212 17:02:37 -791.252785 15.564701 BFGS: 213 17:02:37 -792.150548 15.512429 BFGS: 214 17:02:38 -793.074153 15.486926 BFGS: 215 17:02:39 -794.027085 15.495214 BFGS: 216 17:02:39 -794.991790 15.540510 BFGS: 217 17:02:40 -795.949816 15.619959 BFGS: 218 17:02:40 -796.905384 15.730491 BFGS: 219 17:02:41 -797.862543 15.866303 BFGS: 220 17:02:41 -798.822598 16.025174 BFGS: 221 17:02:41 -799.784183 16.192758 BFGS: 222 17:02:41 -800.746550 16.365868 BFGS: 223 17:02:42 -801.708780 16.550864 BFGS: 224 17:02:42 -802.669179 16.732252 BFGS: 225 17:02:43 -803.625165 16.902954 BFGS: 226 17:02:44 -804.574860 17.059549 BFGS: 227 17:02:44 -805.517745 17.217743 BFGS: 228 17:02:44 -806.452756 17.358854 BFGS: 229 17:02:45 -807.379109 17.490867 BFGS: 230 17:02:46 -808.297731 17.614627 BFGS: 231 17:02:46 -809.208500 17.728065 BFGS: 232 17:02:46 -810.110566 17.831168 BFGS: 233 17:02:47 -811.004841 17.926614 BFGS: 234 17:02:47 -811.891747 18.015477 BFGS: 235 17:02:48 -812.771891 18.095880 BFGS: 236 17:02:49 -813.646786 18.173215 BFGS: 237 17:02:50 -814.517212 18.244854 BFGS: 238 17:02:51 -815.384358 18.311507 BFGS: 239 17:02:51 -816.248464 18.373856 BFGS: 240 17:02:52 -817.110448 18.430629 BFGS: 241 17:02:52 -817.970781 18.485723 BFGS: 242 17:02:53 -818.828809 18.526848 BFGS: 243 17:02:53 -819.681229 18.556274 BFGS: 244 17:02:54 -820.523806 18.565025 BFGS: 245 17:02:55 -821.348426 18.548107 BFGS: 246 17:02:56 -822.143089 18.483349 BFGS: 247 17:02:56 -822.895043 18.360593 BFGS: 248 17:02:57 -823.596720 18.160746 BFGS: 249 17:02:58 -824.246999 17.870999 BFGS: 250 17:02:59 -824.853318 17.476590 BFGS: 251 17:02:59 -825.424218 16.980500 BFGS: 252 17:02:59 -825.966320 16.400947 BFGS: 253 17:02:59 -826.483129 16.934085 BFGS: 254 17:03:00 -826.948191 17.580614 BFGS: 255 17:03:00 -827.362871 18.208631 BFGS: 256 17:03:00 -827.743015 18.813246 BFGS: 257 17:03:00 -828.105664 19.388562 BFGS: 258 17:03:00 -828.467582 19.926334 BFGS: 259 17:03:00 -828.844096 20.428015 BFGS: 260 17:03:00 -829.247839 20.878313 BFGS: 261 17:03:00 -829.689295 21.287082 BFGS: 262 17:03:00 -830.176143 21.640396 BFGS: 263 17:03:01 -830.683153 21.934731 BFGS: 264 17:03:01 -831.209181 22.150450 BFGS: 265 17:03:02 -831.764460 22.339558 BFGS: 266 17:03:02 -832.354150 22.453288 BFGS: 267 17:03:03 -832.989140 22.574742 BFGS: 268 17:03:03 -833.670323 22.599123 BFGS: 269 17:03:04 -834.412543 22.666683 BFGS: 270 17:03:04 -835.208514 22.588506 BFGS: 271 17:03:05 -835.996967 22.567125 BFGS: 272 17:03:05 -836.723764 22.374769 BFGS: 273 17:03:06 -837.386683 22.197608 BFGS: 274 17:03:06 -837.994509 21.885995 BFGS: 275 17:03:06 -838.573480 21.562095 BFGS: 276 17:03:07 -839.141478 21.180301 BFGS: 277 17:03:08 -839.711283 20.789117 BFGS: 278 17:03:08 -840.287176 20.373988 BFGS: 279 17:03:08 -840.856997 19.955088 BFGS: 280 17:03:09 -841.389292 19.543414 BFGS: 281 17:03:09 -841.892784 19.134322 BFGS: 282 17:03:10 -842.372062 18.719488 BFGS: 283 17:03:10 -842.830290 18.294582 BFGS: 284 17:03:11 -843.269526 17.856915 BFGS: 285 17:03:11 -843.691042 17.396882 BFGS: 286 17:03:12 -844.095666 16.916463 BFGS: 287 17:03:12 -844.483770 16.410995 BFGS: 288 17:03:12 -844.855707 15.879975 BFGS: 289 17:03:13 -845.211179 15.316755 BFGS: 290 17:03:13 -845.550063 14.720346 BFGS: 291 17:03:14 -845.872337 14.084944 BFGS: 292 17:03:14 -846.177763 13.409509 BFGS: 293 17:03:14 -846.466694 12.852847 BFGS: 294 17:03:15 -846.739292 12.879159 BFGS: 295 17:03:15 -846.996948 12.882655 BFGS: 296 17:03:16 -847.243017 12.851439 BFGS: 297 17:03:17 -847.484814 12.767923 BFGS: 298 17:03:18 -847.739006 12.593299 BFGS: 299 17:03:19 -848.020944 12.275076 BFGS: 300 17:03:20 -848.305637 11.893131 BFGS: 301 17:03:20 -848.613926 11.788371 BFGS: 302 17:03:21 -848.961006 12.228957 BFGS: 303 17:03:22 -849.303574 12.553714 BFGS: 304 17:03:22 -849.653952 12.792057 BFGS: 305 17:03:23 -850.024136 12.955142 BFGS: 306 17:03:23 -850.405340 13.053164 BFGS: 307 17:03:23 -850.802381 13.084057 BFGS: 308 17:03:23 -851.217519 13.069231 BFGS: 309 17:03:24 -851.662868 12.990452 BFGS: 310 17:03:24 -852.133881 12.882248 BFGS: 311 17:03:24 -852.645446 12.704449 BFGS: 312 17:03:24 -853.186882 12.499895 BFGS: 313 17:03:24 -853.774595 12.223624 BFGS: 314 17:03:24 -854.398537 11.908328 BFGS: 315 17:03:24 -855.069351 11.517071 BFGS: 316 17:03:24 -855.778894 11.064247 BFGS: 317 17:03:24 -856.528156 10.721793 BFGS: 318 17:03:24 -857.305843 10.676626 BFGS: 319 17:03:24 -858.101370 10.579157 BFGS: 320 17:03:24 -858.890937 10.679829 BFGS: 321 17:03:24 -859.579972 10.697717 BFGS: 322 17:03:24 -860.114039 10.612620 BFGS: 323 17:03:25 -860.534928 10.437041 BFGS: 324 17:03:25 -860.871226 10.159411 BFGS: 325 17:03:25 -861.147302 9.776329 BFGS: 326 17:03:25 -861.379859 9.259423 BFGS: 327 17:03:26 -861.585505 8.573621 BFGS: 328 17:03:27 -861.781948 7.831037 BFGS: 329 17:03:27 -861.983939 7.436100 BFGS: 330 17:03:28 -862.225093 6.921546 BFGS: 331 17:03:28 -862.577288 6.224053 BFGS: 332 17:03:28 -862.883140 5.535719 BFGS: 333 17:03:29 -863.135012 5.032985 BFGS: 334 17:03:30 -863.374487 4.474307 BFGS: 335 17:03:30 -863.599593 3.959658 BFGS: 336 17:03:30 -863.809697 3.365307 BFGS: 337 17:03:31 -863.995880 2.782804 BFGS: 338 17:03:31 -864.152093 2.414308 BFGS: 339 17:03:32 -864.269785 2.427818 BFGS: 340 17:03:32 -864.341720 2.386984 BFGS: 341 17:03:32 -864.365144 2.298483 BFGS: 342 17:03:33 -864.382982 2.154338 BFGS: 343 17:03:33 -864.413263 1.848442 BFGS: 344 17:03:33 -864.435711 1.928228 BFGS: 345 17:03:34 -864.458385 2.011425 BFGS: 346 17:03:34 -864.483120 2.021392 BFGS: 347 17:03:34 -864.508502 2.018415 BFGS: 348 17:03:35 -864.527473 2.016504 BFGS: 349 17:03:35 -864.543139 2.035467 BFGS: 350 17:03:35 -864.563747 2.033183 BFGS: 351 17:03:36 -864.598793 1.997740 BFGS: 352 17:03:36 -864.648677 1.818396 BFGS: 353 17:03:36 -864.700681 1.393456 BFGS: 354 17:03:37 -864.734063 0.807578 BFGS: 355 17:03:37 -864.748979 0.281566 BFGS: 356 17:03:37 -864.754322 0.160777 BFGS: 357 17:03:37 -864.755924 0.104533 BFGS: 358 17:03:38 -864.756283 0.058460 BFGS: 359 17:03:38 -864.756395 0.048123 BFGS: 360 17:03:38 -864.756479 0.041605 BFGS: 361 17:03:39 -864.756539 0.040558 BFGS: 362 17:03:39 -864.756575 0.035602 BFGS: 363 17:03:40 -864.756607 0.019540 BFGS: 364 17:03:40 -864.756615 0.008828 BFGS: 365 17:03:40 -864.756618 0.004126 BFGS: 366 17:03:41 -864.756618 0.002487 BFGS: 367 17:03:41 -864.756618 0.001265 BFGS: 368 17:03:42 -864.756618 0.000537 BFGS: 369 17:03:42 -864.756618 0.000213 BFGS: 370 17:03:42 -864.756618 0.000055 BFGS: 371 17:03:43 -864.756618 0.000030 BFGS: 372 17:03:43 -864.756618 0.000025 BFGS: 373 17:03:44 -864.756618 0.000013 BFGS: 374 17:03:44 -864.756618 0.000003 BFGS: 375 17:03:45 -864.756618 0.000001 BFGS: 376 17:03:45 -864.756618 0.000000 BFGS: 377 17:03:45 -864.756618 0.000000 BFGS: 378 17:03:46 -864.756618 0.000000 BFGS: 379 17:03:46 -864.756618 0.000000 Minimization converged after 379 steps. Maximum force component: 1.089217228439571e-08 eV/Angstrom Maximum stress component: 3.6560732882268396e-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 = [[1.27217772e-16 5.00000000e-01 2.50000000e-01] [1.00000000e+00 5.00000000e-01 7.50000000e-01] [5.00000000e-01 1.00000000e+00 2.50000000e-01] [5.00000000e-01 5.99042461e-13 7.50000000e-01] [9.17223166e-01 2.66663850e-01 1.25834750e-01] [8.27768335e-02 2.66663850e-01 3.74165250e-01] [8.27768335e-02 7.33336150e-01 8.74165250e-01] [9.17223166e-01 7.33336150e-01 6.25834750e-01] [5.82776834e-01 2.33336150e-01 8.74165250e-01] [4.17223166e-01 2.33336150e-01 6.25834750e-01] [4.17223166e-01 7.66663850e-01 1.25834750e-01] [5.82776834e-01 7.66663850e-01 3.74165250e-01] [5.82776834e-01 2.33336150e-01 3.74165250e-01] [4.17223166e-01 2.33336150e-01 1.25834750e-01] [4.17223166e-01 7.66663850e-01 6.25834750e-01] [5.82776834e-01 7.66663850e-01 8.74165250e-01] [9.17223166e-01 2.66663850e-01 6.25834750e-01] [8.27768335e-02 2.66663850e-01 8.74165250e-01] [8.27768335e-02 7.33336150e-01 3.74165250e-01] [9.17223166e-01 7.33336150e-01 1.25834750e-01] [3.47295198e-17 2.14905446e-17 9.29972258e-17] [2.54176250e-16 2.14905446e-17 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.69269865e-16] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [6.93193541e-01 1.00000000e+00 2.89790311e-01] [3.06806459e-01 1.00000000e+00 2.10209689e-01] [3.06806459e-01 1.05360165e-12 7.10209689e-01] [6.93193541e-01 1.05360165e-12 7.89790311e-01] [8.06806459e-01 5.00000000e-01 7.10209689e-01] [1.93193541e-01 5.00000000e-01 7.89790311e-01] [1.93193541e-01 5.00000000e-01 2.89790311e-01] [8.06806459e-01 5.00000000e-01 2.10209689e-01]] cellpar = Cell([[12.230192512730122, -1.5294054741562846e-17, -0.49698142098270087], [-3.1712240728742166e-18, 4.889557343918555, -1.5076456946607265e-17], [-4.629532214027008, -7.3737455164028e-18, 4.208133522742848]]) forces = [[ 2.32178558e-27 -3.62489657e-09 1.12035600e-26] [-2.35100203e-27 3.62489657e-09 -1.11770030e-26] [-9.25256351e-28 1.42660811e-09 -4.39880224e-27] [ 9.25256351e-28 -1.42660811e-09 4.39880224e-27] [-1.27913512e-09 -2.12917832e-09 -5.97821310e-09] [ 1.27913512e-09 -2.12917832e-09 5.97821310e-09] [ 1.27913512e-09 2.12917832e-09 5.97821310e-09] [-1.27913512e-09 2.12917832e-09 -5.97821310e-09] [ 4.75334184e-09 -3.94108833e-09 1.29691204e-09] [-4.75334184e-09 -3.94108833e-09 -1.29691204e-09] [-4.75334184e-09 3.94108833e-09 -1.29691204e-09] [ 4.75334184e-09 3.94108833e-09 1.29691204e-09] [-2.52034905e-10 -3.56815536e-09 -1.08921723e-08] [ 2.52034905e-10 -3.56815536e-09 1.08921723e-08] [ 2.52034905e-10 3.56815536e-09 1.08921723e-08] [-2.52034905e-10 3.56815536e-09 -1.08921723e-08] [-2.62863154e-09 -2.99935625e-09 2.40288808e-10] [ 2.62863154e-09 -2.99935625e-09 -2.40288808e-10] [ 2.62863154e-09 2.99935625e-09 -2.40288808e-10] [-2.62863154e-09 2.99935625e-09 2.40288808e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-5.78280800e-09 2.67915533e-09 7.26397725e-10] [ 5.78280800e-09 2.67915533e-09 -7.26397725e-10] [ 5.78280800e-09 -2.67915533e-09 -7.26397725e-10] [-5.78280800e-09 -2.67915533e-09 7.26397725e-10] [ 2.71827119e-09 5.21752230e-09 -2.02691333e-09] [-2.71827119e-09 5.21752230e-09 2.02691333e-09] [-2.71827119e-09 -5.21752230e-09 2.02691333e-09] [ 2.71827119e-09 -5.21752230e-09 -2.02691333e-09]] stress = [-6.93802510e-12 -1.13116275e-10 -3.65607329e-10 -3.73296812e-26 -8.39135882e-11 -1.43149008e-26] energy per atom = -27.023644325036347 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A5B3_mP32_13_ef4g_ab2g, while relaxed is A5B3_oI16_71_am_bf. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.