element(s): ['O', 'Ta'] AFLOW prototype label: A3B2_mC20_12_3i_2i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.0135', '0.23730803', '0.94092479', '141.9219', '0.4181232', '0.55634102', '0.96797219', '0.15398335', '0.73430984', '0.20797439', '0.68091592', '0.84430326', '0.30304193', '0.64339406'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Ta', 'Ta'] representative atom coordinates = [[0.4181232 0. 0.55634102] [0.96797219 0. 0.15398335] [0.73430984 0. 0.20797439] [0.68091592 0. 0.84430326] [0.30304193 0. 0.64339406]] spacegroup = 12 cell = [[12.0135, 0, 0], [0, 2.8509, 0], [-8.8980214281663, 0, 6.9714495697734]] ========================================= Step Time Energy fmax BFGS: 0 17:39:53 -97.690484 198.899863 BFGS: 1 17:39:53 -144.417835 145.634674 BFGS: 2 17:39:53 -164.006835 141.389383 BFGS: 3 17:39:53 -179.358400 134.031059 BFGS: 4 17:39:53 -191.485331 126.306616 BFGS: 5 17:39:53 -204.294665 120.953191 BFGS: 6 17:39:53 -218.322446 114.775251 BFGS: 7 17:39:53 -234.431629 108.890763 BFGS: 8 17:39:53 -249.119366 103.311164 BFGS: 9 17:39:53 -262.958031 98.178977 BFGS: 10 17:39:53 -276.682450 93.064639 BFGS: 11 17:39:53 -290.180157 87.976178 BFGS: 12 17:39:53 -303.082252 83.097740 BFGS: 13 17:39:53 -314.879041 78.590136 BFGS: 14 17:39:53 -325.928579 74.360010 BFGS: 15 17:39:53 -336.266091 70.394639 BFGS: 16 17:39:53 -346.063806 66.654427 BFGS: 17 17:39:53 -355.368655 63.250361 BFGS: 18 17:39:53 -364.276723 61.792780 BFGS: 19 17:39:53 -372.859990 60.349807 BFGS: 20 17:39:54 -381.184390 58.952475 BFGS: 21 17:39:54 -389.330534 57.616835 BFGS: 22 17:39:54 -397.386406 56.363757 BFGS: 23 17:39:54 -404.911515 55.299013 BFGS: 24 17:39:54 -411.786323 54.433790 BFGS: 25 17:39:54 -418.726042 53.631991 BFGS: 26 17:39:54 -425.811771 52.808489 BFGS: 27 17:39:54 -433.189181 51.959644 BFGS: 28 17:39:54 -441.028508 51.052650 BFGS: 29 17:39:54 -449.403212 50.093664 BFGS: 30 17:39:54 -457.805320 49.059184 BFGS: 31 17:39:54 -464.838139 47.337803 BFGS: 32 17:39:54 -469.828331 44.678697 BFGS: 33 17:39:54 -473.662313 41.797985 BFGS: 34 17:39:54 -476.867183 39.196649 BFGS: 35 17:39:54 -479.685708 36.940841 BFGS: 36 17:39:54 -482.246959 34.981833 BFGS: 37 17:39:54 -484.627140 33.247552 BFGS: 38 17:39:54 -486.873117 31.705741 BFGS: 39 17:39:54 -489.015959 30.291858 BFGS: 40 17:39:54 -491.079973 28.986674 BFGS: 41 17:39:54 -493.075281 27.759930 BFGS: 42 17:39:54 -495.013528 26.595721 BFGS: 43 17:39:55 -496.904988 25.462489 BFGS: 44 17:39:55 -498.752144 24.348912 BFGS: 45 17:39:55 -500.559112 23.227932 BFGS: 46 17:39:55 -502.325142 22.082636 BFGS: 47 17:39:55 -504.048118 20.897661 BFGS: 48 17:39:55 -505.724748 19.654137 BFGS: 49 17:39:55 -507.349139 18.343878 BFGS: 50 17:39:55 -508.915557 16.948119 BFGS: 51 17:39:55 -510.414700 15.478900 BFGS: 52 17:39:55 -511.841269 13.921148 BFGS: 53 17:39:55 -513.182162 12.302648 BFGS: 54 17:39:55 -514.436479 10.880776 BFGS: 55 17:39:55 -515.561796 10.316733 BFGS: 56 17:39:55 -516.494035 9.786626 BFGS: 57 17:39:55 -517.289275 9.329399 BFGS: 58 17:39:55 -517.966893 8.909714 BFGS: 59 17:39:55 -518.559722 8.544113 BFGS: 60 17:39:55 -519.082763 8.215171 BFGS: 61 17:39:55 -519.553630 7.925476 BFGS: 62 17:39:55 -519.982391 7.665217 BFGS: 63 17:39:55 -520.378402 7.430083 BFGS: 64 17:39:55 -520.748074 7.220957 BFGS: 65 17:39:55 -521.097296 7.030893 BFGS: 66 17:39:55 -521.430373 6.855238 BFGS: 67 17:39:55 -521.751434 6.693823 BFGS: 68 17:39:55 -522.064881 6.540523 BFGS: 69 17:39:55 -522.374133 6.394688 BFGS: 70 17:39:55 -522.684520 6.259330 BFGS: 71 17:39:56 -523.000723 6.122954 BFGS: 72 17:39:56 -523.259330 6.024120 BFGS: 73 17:39:56 -523.829638 5.851440 BFGS: 74 17:39:56 -524.522803 5.672080 BFGS: 75 17:39:56 -525.341198 5.486838 BFGS: 76 17:39:56 -526.320012 5.266574 BFGS: 77 17:39:56 -527.582800 5.233647 BFGS: 78 17:39:57 -529.067968 5.958826 BFGS: 79 17:39:57 -530.772705 6.661852 BFGS: 80 17:39:58 -532.691333 7.300331 BFGS: 81 17:39:58 -534.298682 7.720180 BFGS: 82 17:39:59 -535.079807 7.804000 BFGS: 83 17:39:59 -536.682252 8.276393 BFGS: 84 17:39:59 -538.336751 8.769535 BFGS: 85 17:40:00 -539.347874 9.043439 BFGS: 86 17:40:00 -542.205864 10.065449 BFGS: 87 17:40:00 -545.800479 10.892705 BFGS: 88 17:40:01 -549.594048 9.949008 BFGS: 89 17:40:01 -552.795799 9.744427 BFGS: 90 17:40:01 -554.583781 8.413726 BFGS: 91 17:40:02 -556.160231 7.923296 BFGS: 92 17:40:02 -557.367219 7.615988 BFGS: 93 17:40:02 -558.417798 7.310748 BFGS: 94 17:40:03 -559.244367 6.947902 BFGS: 95 17:40:03 -560.000690 6.657561 BFGS: 96 17:40:03 -560.626185 6.311811 BFGS: 97 17:40:04 -561.210846 6.049753 BFGS: 98 17:40:04 -561.713392 5.730014 BFGS: 99 17:40:05 -562.193177 5.615761 BFGS: 100 17:40:05 -562.617535 5.807948 BFGS: 101 17:40:06 -563.027502 5.979703 BFGS: 102 17:40:06 -563.396714 6.279517 BFGS: 103 17:40:06 -563.733775 6.517656 BFGS: 104 17:40:07 -564.035002 6.816943 BFGS: 105 17:40:07 -564.320252 7.048697 BFGS: 106 17:40:08 -564.586819 7.309610 BFGS: 107 17:40:08 -564.847672 7.512846 BFGS: 108 17:40:08 -565.098781 7.733856 BFGS: 109 17:40:08 -565.350962 7.903235 BFGS: 110 17:40:08 -565.600859 8.077842 BFGS: 111 17:40:09 -565.849706 8.219489 BFGS: 112 17:40:09 -566.102410 8.361725 BFGS: 113 17:40:09 -566.357828 8.474423 BFGS: 114 17:40:10 -566.618007 8.581736 BFGS: 115 17:40:10 -566.882804 8.664451 BFGS: 116 17:40:11 -567.154324 8.744759 BFGS: 117 17:40:11 -567.433902 8.798901 BFGS: 118 17:40:12 -567.723536 8.845709 BFGS: 119 17:40:13 -568.014052 8.863893 BFGS: 120 17:40:13 -568.304157 8.868335 BFGS: 121 17:40:13 -568.593213 8.848141 BFGS: 122 17:40:14 -568.883734 8.811811 BFGS: 123 17:40:14 -569.178133 8.747780 BFGS: 124 17:40:14 -569.479576 8.677234 BFGS: 125 17:40:14 -569.786466 8.561832 BFGS: 126 17:40:14 -570.106948 8.423075 BFGS: 127 17:40:14 -570.428366 8.250408 BFGS: 128 17:40:14 -570.715893 8.077065 BFGS: 129 17:40:14 -571.007728 7.881323 BFGS: 130 17:40:14 -571.263976 7.687117 BFGS: 131 17:40:14 -571.517795 7.488753 BFGS: 132 17:40:14 -571.760573 7.286034 BFGS: 133 17:40:14 -572.000464 7.081916 BFGS: 134 17:40:15 -572.236374 6.873391 BFGS: 135 17:40:15 -572.470728 6.672089 BFGS: 136 17:40:15 -572.703391 6.475672 BFGS: 137 17:40:15 -572.935181 6.269000 BFGS: 138 17:40:15 -573.166227 6.357524 BFGS: 139 17:40:15 -573.397288 6.458294 BFGS: 140 17:40:15 -573.626792 6.534446 BFGS: 141 17:40:15 -573.856119 6.593427 BFGS: 142 17:40:15 -574.084796 6.623188 BFGS: 143 17:40:15 -574.312422 6.643584 BFGS: 144 17:40:15 -574.538936 6.633755 BFGS: 145 17:40:15 -574.763915 6.608700 BFGS: 146 17:40:15 -574.986849 6.557287 BFGS: 147 17:40:15 -575.208351 6.490180 BFGS: 148 17:40:15 -575.425647 6.403770 BFGS: 149 17:40:15 -575.640693 6.299538 BFGS: 150 17:40:16 -575.852058 6.170511 BFGS: 151 17:40:16 -576.059739 6.024215 BFGS: 152 17:40:17 -576.262754 5.855449 BFGS: 153 17:40:17 -576.460277 5.667725 BFGS: 154 17:40:17 -576.652428 5.463756 BFGS: 155 17:40:17 -576.838219 5.233202 BFGS: 156 17:40:17 -577.016319 5.001927 BFGS: 157 17:40:17 -577.187255 4.737802 BFGS: 158 17:40:17 -577.350166 4.455876 BFGS: 159 17:40:17 -577.503745 4.155650 BFGS: 160 17:40:17 -577.647837 3.826699 BFGS: 161 17:40:18 -577.781054 3.473592 BFGS: 162 17:40:18 -577.902541 3.092833 BFGS: 163 17:40:18 -578.010979 2.692851 BFGS: 164 17:40:19 -578.105272 2.346936 BFGS: 165 17:40:19 -578.183818 2.013217 BFGS: 166 17:40:20 -578.245517 2.015471 BFGS: 167 17:40:21 -578.287271 1.985090 BFGS: 168 17:40:21 -578.305186 1.895294 BFGS: 169 17:40:22 -578.309931 1.832162 BFGS: 170 17:40:22 -578.321311 1.592870 BFGS: 171 17:40:23 -578.323600 1.514973 BFGS: 172 17:40:23 -578.324817 1.482493 BFGS: 173 17:40:24 -578.326040 1.461394 BFGS: 174 17:40:25 -578.327900 1.428911 BFGS: 175 17:40:25 -578.330400 1.394717 BFGS: 176 17:40:26 -578.333541 1.422394 BFGS: 177 17:40:26 -578.337467 1.509340 BFGS: 178 17:40:27 -578.343326 1.640944 BFGS: 179 17:40:27 -578.350073 1.703577 BFGS: 180 17:40:28 -578.357906 1.736747 BFGS: 181 17:40:28 -578.366359 1.726776 BFGS: 182 17:40:29 -578.375245 1.696973 BFGS: 183 17:40:29 -578.384293 1.649639 BFGS: 184 17:40:30 -578.393197 1.600259 BFGS: 185 17:40:31 -578.401954 1.539508 BFGS: 186 17:40:31 -578.410426 1.475030 BFGS: 187 17:40:31 -578.418533 1.429394 BFGS: 188 17:40:32 -578.426234 1.412258 BFGS: 189 17:40:33 -578.433519 1.383099 BFGS: 190 17:40:33 -578.440398 1.344251 BFGS: 191 17:40:33 -578.446893 1.297784 BFGS: 192 17:40:34 -578.453031 1.245318 BFGS: 193 17:40:34 -578.458842 1.188223 BFGS: 194 17:40:35 -578.464352 1.127616 BFGS: 195 17:40:35 -578.469586 1.064442 BFGS: 196 17:40:36 -578.474564 0.999496 BFGS: 197 17:40:36 -578.479301 0.933459 BFGS: 198 17:40:37 -578.483808 0.866921 BFGS: 199 17:40:38 -578.488094 0.800400 BFGS: 200 17:40:38 -578.492161 0.734351 BFGS: 201 17:40:39 -578.496012 0.669181 BFGS: 202 17:40:39 -578.499647 0.626326 BFGS: 203 17:40:40 -578.503062 0.597428 BFGS: 204 17:40:40 -578.506257 0.569434 BFGS: 205 17:40:40 -578.509228 0.541619 BFGS: 206 17:40:40 -578.511974 0.514076 BFGS: 207 17:40:41 -578.514494 0.486901 BFGS: 208 17:40:41 -578.516790 0.460190 BFGS: 209 17:40:41 -578.518862 0.434040 BFGS: 210 17:40:41 -578.520717 0.409553 BFGS: 211 17:40:42 -578.522360 0.389674 BFGS: 212 17:40:42 -578.523801 0.371220 BFGS: 213 17:40:43 -578.525050 0.354138 BFGS: 214 17:40:43 -578.526120 0.338372 BFGS: 215 17:40:43 -578.527026 0.323859 BFGS: 216 17:40:44 -578.527784 0.310651 BFGS: 217 17:40:44 -578.528391 0.306964 BFGS: 218 17:40:44 -578.528895 0.298706 BFGS: 219 17:40:45 -578.529321 0.284033 BFGS: 220 17:40:45 -578.529658 0.274584 BFGS: 221 17:40:46 -578.529930 0.263327 BFGS: 222 17:40:46 -578.530146 0.255701 BFGS: 223 17:40:46 -578.530324 0.246324 BFGS: 224 17:40:47 -578.530470 0.239725 BFGS: 225 17:40:47 -578.530596 0.231029 BFGS: 226 17:40:48 -578.530704 0.224794 BFGS: 227 17:40:48 -578.530801 0.215148 BFGS: 228 17:40:48 -578.530881 0.208512 BFGS: 229 17:40:49 -578.530945 0.191011 BFGS: 230 17:40:49 -578.530969 0.191108 BFGS: 231 17:40:49 -578.530989 0.180150 BFGS: 232 17:40:50 -578.531003 0.183527 BFGS: 233 17:40:50 -578.531009 0.185743 BFGS: 234 17:40:51 -578.531010 0.186902 BFGS: 235 17:40:51 -578.531012 0.188347 BFGS: 236 17:40:51 -578.531013 0.188446 BFGS: 237 17:40:52 -578.531016 0.187923 BFGS: 238 17:40:52 -578.531020 0.186566 BFGS: 239 17:40:53 -578.531027 0.184211 BFGS: 240 17:40:53 -578.531039 0.184739 BFGS: 241 17:40:54 -578.531060 0.185209 BFGS: 242 17:40:54 -578.531099 0.185013 BFGS: 243 17:40:55 -578.531169 0.182824 BFGS: 244 17:40:55 -578.531295 0.176376 BFGS: 245 17:40:56 -578.531518 0.162041 BFGS: 246 17:40:56 -578.531910 0.225605 BFGS: 247 17:40:57 -578.532528 0.246080 BFGS: 248 17:40:58 -578.533103 0.196377 BFGS: 249 17:40:58 -578.533587 0.100832 BFGS: 250 17:40:58 -578.533777 0.021065 BFGS: 251 17:40:59 -578.533797 0.022466 BFGS: 252 17:41:00 -578.533804 0.015893 BFGS: 253 17:41:00 -578.533806 0.008135 BFGS: 254 17:41:01 -578.533808 0.002583 BFGS: 255 17:41:02 -578.533808 0.000881 BFGS: 256 17:41:02 -578.533808 0.000325 BFGS: 257 17:41:02 -578.533808 0.000131 BFGS: 258 17:41:03 -578.533808 0.000040 BFGS: 259 17:41:03 -578.533808 0.000011 BFGS: 260 17:41:04 -578.533808 0.000002 BFGS: 261 17:41:05 -578.533808 0.000000 BFGS: 262 17:41:05 -578.533808 0.000000 BFGS: 263 17:41:06 -578.533808 0.000000 BFGS: 264 17:41:06 -578.533808 0.000000 Minimization converged after 264 steps. Maximum force component: 4.9552044406998936e-09 eV/Angstrom Maximum stress component: 2.7287535050894646e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta', 'Ta'] basis = [[4.03086488e-01 1.25484246e-32 4.38977115e-01] [5.96913512e-01 7.41497817e-32 5.61022885e-01] [9.03086488e-01 5.00000000e-01 4.38977115e-01] [9.69135124e-02 5.00000000e-01 5.61022885e-01] [1.00000000e+00 7.75720793e-33 2.50000000e-01] [1.44802516e-12 0.00000000e+00 7.50000000e-01] [5.00000000e-01 5.00000000e-01 2.50000000e-01] [5.00000000e-01 5.00000000e-01 7.50000000e-01] [5.96913512e-01 8.98353125e-33 6.10228851e-02] [4.03086488e-01 0.00000000e+00 9.38977115e-01] [9.69135124e-02 5.00000000e-01 6.10228851e-02] [9.03086488e-01 5.00000000e-01 9.38977115e-01] [7.09117961e-01 0.00000000e+00 8.45922000e-01] [2.90882039e-01 5.13344643e-34 1.54078000e-01] [2.09117961e-01 5.00000000e-01 8.45922000e-01] [7.90882039e-01 5.00000000e-01 1.54078000e-01] [2.90882039e-01 0.00000000e+00 6.54078000e-01] [7.09117961e-01 0.00000000e+00 3.45922000e-01] [7.90882039e-01 5.00000000e-01 6.54078000e-01] [2.09117961e-01 5.00000000e-01 3.45922000e-01]] cellpar = Cell([[11.89512766459957, 2.972817103953098e-17, -3.054942048267926], [5.519723810900893e-18, 3.3765560322172528, 1.6322210551094704e-18], [-8.924884166236499, -3.020516441189515e-17, 7.9748070142578555]]) forces = [[-4.65674947e-09 -1.21872560e-26 1.59097634e-09] [ 4.65674947e-09 1.21872560e-26 -1.59097634e-09] [-4.65674947e-09 -1.21872560e-26 1.59097634e-09] [ 4.65674947e-09 1.21872560e-26 -1.59097634e-09] [-1.28722565e-09 -6.49433920e-27 2.68799918e-09] [ 1.28722565e-09 6.49433920e-27 -2.68799918e-09] [-1.28722565e-09 -6.49433920e-27 2.68799918e-09] [ 1.28722565e-09 6.49433920e-27 -2.68799918e-09] [ 4.95520444e-09 1.20857621e-26 -1.06000647e-09] [-4.95520444e-09 -1.20884257e-26 1.06000647e-09] [ 4.95520444e-09 1.20870939e-26 -1.06000647e-09] [-4.95520444e-09 -1.20884257e-26 1.06000647e-09] [ 1.02456191e-09 8.33053950e-27 -4.41352797e-09] [-1.02456191e-09 -8.33053950e-27 4.41352797e-09] [ 1.02456191e-09 8.33053950e-27 -4.41352797e-09] [-1.02456191e-09 -8.33053950e-27 4.41352797e-09] [-2.64752848e-09 -7.21028835e-27 1.10693932e-09] [ 2.64752848e-09 7.21028835e-27 -1.10693932e-09] [-2.64752848e-09 -7.21028835e-27 1.10693932e-09] [ 2.64752848e-09 7.21028835e-27 -1.10693932e-09]] stress = [-2.72875351e-10 -2.41245652e-10 8.17588078e-11 -5.37521805e-26 1.30946428e-10 4.97211575e-28] energy per atom = -28.92669038714011 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3B2_mC20_12_3i_2i, while relaxed is A3B2_mC10_12_ai_i. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.