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 16:58:08 -201.718780 99.8521 BFGS: 1 16:58:08 -212.568759 45.6633 BFGS: 2 16:58:08 -216.925306 44.0266 BFGS: 3 16:58:08 -220.550829 37.6840 BFGS: 4 16:58:08 -223.446315 34.4285 BFGS: 5 16:58:08 -226.189793 31.7864 BFGS: 6 16:58:08 -228.975281 28.8697 BFGS: 7 16:58:08 -231.815631 25.6322 BFGS: 8 16:58:08 -234.676954 21.6600 BFGS: 9 16:58:08 -237.491887 22.0102 BFGS: 10 16:58:08 -240.088033 22.8092 BFGS: 11 16:58:08 -242.356773 23.4725 BFGS: 12 16:58:08 -244.355564 23.9397 BFGS: 13 16:58:08 -246.177959 24.2483 BFGS: 14 16:58:09 -247.898987 24.4534 BFGS: 15 16:58:09 -249.559197 24.5798 BFGS: 16 16:58:09 -251.185338 24.6607 BFGS: 17 16:58:09 -252.790369 24.7047 BFGS: 18 16:58:09 -254.387497 24.6926 BFGS: 19 16:58:09 -255.985254 24.6403 BFGS: 20 16:58:09 -257.587676 24.5330 BFGS: 21 16:58:09 -259.197409 24.3619 BFGS: 22 16:58:09 -260.815850 24.1247 BFGS: 23 16:58:09 -262.441234 23.7868 BFGS: 24 16:58:09 -264.075625 23.3521 BFGS: 25 16:58:09 -265.713406 22.8252 BFGS: 26 16:58:10 -267.355554 22.2000 BFGS: 27 16:58:10 -268.991220 21.5138 BFGS: 28 16:58:10 -270.630248 20.7333 BFGS: 29 16:58:10 -272.263300 19.9713 BFGS: 30 16:58:10 -273.912483 19.1027 BFGS: 31 16:58:10 -275.531236 18.3129 BFGS: 32 16:58:10 -277.128264 17.4032 BFGS: 33 16:58:10 -278.598571 16.6840 BFGS: 34 16:58:10 -279.998918 15.6743 BFGS: 35 16:58:10 -281.282101 14.8200 BFGS: 36 16:58:10 -282.548378 13.6981 BFGS: 37 16:58:10 -283.818404 12.6554 BFGS: 38 16:58:10 -285.154540 11.5578 BFGS: 39 16:58:11 -286.530534 10.4580 BFGS: 40 16:58:11 -287.919104 9.3413 BFGS: 41 16:58:11 -289.318264 8.1726 BFGS: 42 16:58:11 -290.737834 8.5069 BFGS: 43 16:58:11 -292.181264 9.1801 BFGS: 44 16:58:11 -293.646255 9.7431 BFGS: 45 16:58:11 -295.142168 10.1855 BFGS: 46 16:58:11 -296.677180 10.7323 BFGS: 47 16:58:11 -298.262292 11.5727 BFGS: 48 16:58:11 -299.914665 12.5606 BFGS: 49 16:58:11 -301.661598 13.7700 BFGS: 50 16:58:11 -303.490284 15.1717 BFGS: 51 16:58:11 -305.754719 17.0262 BFGS: 52 16:58:12 -309.191421 19.1083 BFGS: 53 16:58:12 -313.999121 20.9000 BFGS: 54 16:58:12 -316.285233 21.9317 BFGS: 55 16:58:12 -318.273073 21.7027 BFGS: 56 16:58:12 -320.225550 25.8316 BFGS: 57 16:58:12 -321.959081 29.0152 BFGS: 58 16:58:12 -323.613433 32.2807 BFGS: 59 16:58:12 -325.272306 35.5951 BFGS: 60 16:58:12 -326.968559 38.9520 BFGS: 61 16:58:12 -328.708080 42.3680 BFGS: 62 16:58:13 -330.410117 45.6433 BFGS: 63 16:58:13 -333.024590 46.7829 BFGS: 64 16:58:13 -336.439733 46.7251 BFGS: 65 16:58:13 -340.170004 46.2679 BFGS: 66 16:58:13 -342.760824 45.8377 BFGS: 67 16:58:13 -344.747455 43.1353 BFGS: 68 16:58:13 -346.902132 40.3524 BFGS: 69 16:58:13 -349.076241 37.1143 BFGS: 70 16:58:13 -351.126163 33.6204 BFGS: 71 16:58:14 -353.040448 29.9114 BFGS: 72 16:58:14 -354.842333 25.9603 BFGS: 73 16:58:14 -356.562483 21.8235 BFGS: 74 16:58:14 -358.241308 18.2365 BFGS: 75 16:58:14 -359.921567 17.9132 BFGS: 76 16:58:14 -361.621725 17.6406 BFGS: 77 16:58:15 -362.813174 15.5465 BFGS: 78 16:58:15 -363.338892 15.2567 BFGS: 79 16:58:15 -364.829071 18.4004 BFGS: 80 16:58:15 -365.480997 18.7860 BFGS: 81 16:58:15 -365.938433 16.7866 BFGS: 82 16:58:16 -366.557849 12.3682 BFGS: 83 16:58:16 -366.998383 9.5800 BFGS: 84 16:58:16 -367.258811 6.0441 BFGS: 85 16:58:16 -367.370827 9.3949 BFGS: 86 16:58:16 -367.471264 8.5539 BFGS: 87 16:58:16 -367.538017 8.9928 BFGS: 88 16:58:16 -367.564950 9.2563 BFGS: 89 16:58:17 -367.628691 9.6563 BFGS: 90 16:58:17 -367.737182 9.8094 BFGS: 91 16:58:17 -367.950815 9.4121 BFGS: 92 16:58:17 -368.283491 7.6087 BFGS: 93 16:58:17 -368.635173 4.1222 BFGS: 94 16:58:17 -368.831316 2.7814 BFGS: 95 16:58:17 -368.900112 1.7026 BFGS: 96 16:58:17 -368.922234 1.4125 BFGS: 97 16:58:18 -368.934369 1.2361 BFGS: 98 16:58:18 -368.940304 0.7294 BFGS: 99 16:58:18 -368.943439 0.4366 BFGS: 100 16:58:18 -368.944484 0.3714 BFGS: 101 16:58:18 -368.944925 0.3361 BFGS: 102 16:58:18 -368.945310 0.3573 BFGS: 103 16:58:18 -368.945753 0.3670 BFGS: 104 16:58:18 -368.946161 0.3872 BFGS: 105 16:58:19 -368.946403 0.4533 BFGS: 106 16:58:19 -368.946532 0.4980 BFGS: 107 16:58:19 -368.946600 0.5356 BFGS: 108 16:58:19 -368.946630 0.5573 BFGS: 109 16:58:19 -368.946644 0.5823 BFGS: 110 16:58:20 -368.946647 0.5856 BFGS: 111 16:58:20 -368.946659 0.5947 BFGS: 112 16:58:20 -368.946670 0.5951 BFGS: 113 16:58:20 -368.946708 0.5876 BFGS: 114 16:58:20 -368.946782 0.5682 BFGS: 115 16:58:21 -368.946975 0.5228 BFGS: 116 16:58:21 -368.947421 0.4410 BFGS: 117 16:58:21 -368.948442 0.3769 BFGS: 118 16:58:21 -368.950434 0.3835 BFGS: 119 16:58:21 -368.953255 0.3700 BFGS: 120 16:58:21 -368.955457 0.3334 BFGS: 121 16:58:22 -368.956224 0.1409 BFGS: 122 16:58:22 -368.956322 0.0261 BFGS: 123 16:58:22 -368.956327 0.0051 BFGS: 124 16:58:22 -368.956328 0.0016 BFGS: 125 16:58:22 -368.956328 0.0002 BFGS: 126 16:58:23 -368.956328 0.0000 BFGS: 127 16:58:23 -368.956328 0.0000 BFGS: 128 16:58:23 -368.956328 0.0000 BFGS: 129 16:58:23 -368.956328 0.0000 BFGS: 130 16:58:23 -368.956328 0.0000 BFGS: 131 16:58:24 -368.956328 0.0000 BFGS: 132 16:58:24 -368.956328 0.0000 BFGS: 133 16:58:24 -368.956328 0.0000 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.