element(s): ['H', 'W'] AFLOW prototype label: A5B_oP12_28_c2d_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.1253', '0.58707329', '0.5002204', '0.84626775', '0.55635221', '0.13827679', '0.022328317', '0.89711565', '0.69471135', '0.55249409', '0.92665342', '0.27024102', '0.043925651'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'W'] representative atom coordinates = [[0.25 0.84626775 0.55635221] [0.89711565 0.69471135 0.55249409] [0.92665342 0.27024102 0.04392565] [0.25 0.13827679 0.02232832]] spacegroup = 28 cell = [[6.1253, 0, 0], [0, 3.596, 0], [0, 0, 3.064]] ========================================= Step Time Energy fmax BFGS: 0 15:46:17 -201.718780 99.852117 BFGS: 1 15:46:17 -212.568759 45.663260 BFGS: 2 15:46:17 -216.925306 44.026586 BFGS: 3 15:46:17 -220.550829 37.684034 BFGS: 4 15:46:17 -223.446315 34.428480 BFGS: 5 15:46:17 -226.189793 31.786385 BFGS: 6 15:46:17 -228.975281 28.869711 BFGS: 7 15:46:17 -231.815631 25.632217 BFGS: 8 15:46:17 -234.676954 21.659984 BFGS: 9 15:46:18 -237.491887 22.010159 BFGS: 10 15:46:18 -240.088033 22.809187 BFGS: 11 15:46:18 -242.356773 23.472463 BFGS: 12 15:46:18 -244.355564 23.939678 BFGS: 13 15:46:18 -246.177959 24.248349 BFGS: 14 15:46:18 -247.898987 24.453399 BFGS: 15 15:46:18 -249.559197 24.579849 BFGS: 16 15:46:18 -251.185338 24.660665 BFGS: 17 15:46:18 -252.790369 24.704747 BFGS: 18 15:46:18 -254.387497 24.692571 BFGS: 19 15:46:18 -255.985254 24.640292 BFGS: 20 15:46:18 -257.587676 24.532974 BFGS: 21 15:46:19 -259.197409 24.361866 BFGS: 22 15:46:19 -260.815850 24.124710 BFGS: 23 15:46:19 -262.441234 23.786784 BFGS: 24 15:46:19 -264.075625 23.352069 BFGS: 25 15:46:19 -265.713406 22.825222 BFGS: 26 15:46:19 -267.355554 22.199972 BFGS: 27 15:46:19 -268.991220 21.513805 BFGS: 28 15:46:19 -270.630248 20.733314 BFGS: 29 15:46:19 -272.263300 19.971308 BFGS: 30 15:46:19 -273.912483 19.102655 BFGS: 31 15:46:19 -275.531236 18.312902 BFGS: 32 15:46:20 -277.128264 17.403169 BFGS: 33 15:46:20 -278.598571 16.683984 BFGS: 34 15:46:20 -279.998918 15.674312 BFGS: 35 15:46:20 -281.282101 14.820002 BFGS: 36 15:46:20 -282.548378 13.698146 BFGS: 37 15:46:20 -283.818404 12.655446 BFGS: 38 15:46:20 -285.154540 11.557779 BFGS: 39 15:46:20 -286.530534 10.458032 BFGS: 40 15:46:21 -287.919104 9.341316 BFGS: 41 15:46:21 -289.318264 8.172616 BFGS: 42 15:46:21 -290.737834 8.506912 BFGS: 43 15:46:21 -292.181264 9.180112 BFGS: 44 15:46:21 -293.646255 9.743139 BFGS: 45 15:46:21 -295.142168 10.185546 BFGS: 46 15:46:21 -296.677180 10.732329 BFGS: 47 15:46:21 -298.262292 11.572738 BFGS: 48 15:46:21 -299.914665 12.560621 BFGS: 49 15:46:21 -301.661598 13.770032 BFGS: 50 15:46:22 -303.490284 15.171732 BFGS: 51 15:46:22 -305.754719 17.026188 BFGS: 52 15:46:22 -309.191421 19.108327 BFGS: 53 15:46:22 -313.999121 20.900022 BFGS: 54 15:46:22 -316.285233 21.931749 BFGS: 55 15:46:22 -318.273073 21.702681 BFGS: 56 15:46:22 -320.225550 25.831598 BFGS: 57 15:46:22 -321.959081 29.015171 BFGS: 58 15:46:22 -323.613433 32.280662 BFGS: 59 15:46:22 -325.272306 35.595094 BFGS: 60 15:46:22 -326.968559 38.951995 BFGS: 61 15:46:22 -328.708080 42.367957 BFGS: 62 15:46:22 -330.410117 45.643319 BFGS: 63 15:46:22 -333.024590 46.782922 BFGS: 64 15:46:23 -336.439733 46.725147 BFGS: 65 15:46:23 -340.170004 46.267856 BFGS: 66 15:46:23 -342.760824 45.837671 BFGS: 67 15:46:23 -344.747455 43.135288 BFGS: 68 15:46:23 -346.902132 40.352436 BFGS: 69 15:46:23 -349.076241 37.114317 BFGS: 70 15:46:23 -351.126163 33.620356 BFGS: 71 15:46:23 -353.040448 29.911358 BFGS: 72 15:46:23 -354.842333 25.960276 BFGS: 73 15:46:23 -356.562483 21.823511 BFGS: 74 15:46:23 -358.241308 18.236525 BFGS: 75 15:46:23 -359.921567 17.913242 BFGS: 76 15:46:23 -361.621725 17.640586 BFGS: 77 15:46:24 -362.813174 15.546542 BFGS: 78 15:46:24 -363.338892 15.256716 BFGS: 79 15:46:24 -364.829071 18.400417 BFGS: 80 15:46:24 -365.480997 18.786038 BFGS: 81 15:46:25 -365.938433 16.786601 BFGS: 82 15:46:25 -366.557849 12.368198 BFGS: 83 15:46:25 -366.998383 9.580039 BFGS: 84 15:46:25 -367.258811 6.044121 BFGS: 85 15:46:25 -367.370827 9.394923 BFGS: 86 15:46:26 -367.471264 8.553929 BFGS: 87 15:46:26 -367.538017 8.992771 BFGS: 88 15:46:26 -367.564950 9.256263 BFGS: 89 15:46:26 -367.628691 9.656349 BFGS: 90 15:46:27 -367.737182 9.809361 BFGS: 91 15:46:27 -367.950815 9.412135 BFGS: 92 15:46:27 -368.283491 7.608745 BFGS: 93 15:46:27 -368.635173 4.122180 BFGS: 94 15:46:28 -368.831316 2.781425 BFGS: 95 15:46:28 -368.900112 1.702569 BFGS: 96 15:46:28 -368.922234 1.412488 BFGS: 97 15:46:28 -368.934369 1.236104 BFGS: 98 15:46:29 -368.940304 0.729435 BFGS: 99 15:46:29 -368.943439 0.436610 BFGS: 100 15:46:29 -368.944484 0.371391 BFGS: 101 15:46:29 -368.944925 0.336139 BFGS: 102 15:46:29 -368.945310 0.357314 BFGS: 103 15:46:29 -368.945753 0.366995 BFGS: 104 15:46:29 -368.946161 0.387202 BFGS: 105 15:46:29 -368.946403 0.453342 BFGS: 106 15:46:29 -368.946532 0.497972 BFGS: 107 15:46:30 -368.946600 0.535640 BFGS: 108 15:46:30 -368.946630 0.557348 BFGS: 109 15:46:30 -368.946644 0.582283 BFGS: 110 15:46:30 -368.946647 0.585594 BFGS: 111 15:46:30 -368.946659 0.594734 BFGS: 112 15:46:30 -368.946670 0.595074 BFGS: 113 15:46:30 -368.946708 0.587579 BFGS: 114 15:46:30 -368.946782 0.568191 BFGS: 115 15:46:30 -368.946975 0.522827 BFGS: 116 15:46:30 -368.947421 0.441013 BFGS: 117 15:46:30 -368.948442 0.376860 BFGS: 118 15:46:30 -368.950434 0.383545 BFGS: 119 15:46:30 -368.953255 0.370027 BFGS: 120 15:46:31 -368.955457 0.333411 BFGS: 121 15:46:31 -368.956224 0.140856 BFGS: 122 15:46:31 -368.956322 0.026113 BFGS: 123 15:46:31 -368.956327 0.005068 BFGS: 124 15:46:31 -368.956328 0.001580 BFGS: 125 15:46:31 -368.956328 0.000213 BFGS: 126 15:46:31 -368.956328 0.000034 BFGS: 127 15:46:32 -368.956328 0.000005 BFGS: 128 15:46:32 -368.956328 0.000002 BFGS: 129 15:46:32 -368.956328 0.000001 BFGS: 130 15:46:33 -368.956328 0.000000 BFGS: 131 15:46:33 -368.956328 0.000000 BFGS: 132 15:46:33 -368.956328 0.000000 BFGS: 133 15:46:34 -368.956328 0.000000 Minimization converged after 133 steps. Maximum force component: 5.135852197734116e-09 eV/Angstrom Maximum stress component: 7.835978387039047e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'W', 'W'] basis = [[0.25 0.74810122 0.37858667] [0.75 0.25189878 0.37858667] [0.96678884 0.41011906 0.37858667] [0.03321116 0.58988094 0.37858667] [0.46678884 0.58988094 0.37858667] [0.53321116 0.41011906 0.37858667] [0.87216762 0.27370262 0.37858667] [0.12783238 0.72629738 0.37858667] [0.37216762 0.72629738 0.37858667] [0.62783238 0.27370262 0.37858667] [0.25 0.25262822 0.87858667] [0.75 0.74737178 0.87858667]] cellpar = Cell([5.059757570437854, 2.9108963697997225, 2.813260892110473]) forces = [[ 0.00000000e+00 6.33672997e-10 -5.15826938e-10] [-1.59657797e-29 -6.33672997e-10 -5.15826938e-10] [-5.01424218e-09 -5.13585220e-09 -1.54110344e-09] [ 5.01424218e-09 5.13585220e-09 -1.54110344e-09] [-5.01424218e-09 5.13585220e-09 -1.54110344e-09] [ 5.01424218e-09 -5.13585220e-09 -1.54110344e-09] [-1.14909740e-09 1.50776116e-09 -1.34395844e-10] [ 1.14909740e-09 -1.50776116e-09 -1.34395844e-10] [-1.14909740e-09 -1.50776116e-09 -1.34395844e-10] [ 1.14909740e-09 1.50776116e-09 -1.34395844e-10] [ 6.38631190e-29 3.53058080e-09 3.86684765e-09] [-6.38631190e-29 -3.53058080e-09 3.86684765e-09]] stress = [ 4.39313970e-10 -7.83597839e-10 -6.29014872e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -30.746360660468344 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A5B_oP12_28_c2d_c, while relaxed is A5B_oP12_51_e2i_f. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.