element(s): ['Mo', 'S'] AFLOW prototype label: A2B3_mP10_11_2e_3e 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: ['8.7347', '0.36879343', '0.70785488', '102.7153', '0.0095636536', '0.31331124', '0.62593492', '0.10710792', '0.80257625', '0.50647501', '0.15726137', '0.97148994', '0.51330638', '0.72588052'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mo', 'Mo', 'S', 'S', 'S'] representative atom coordinates = [[0.68668876 0.25 0.00956365] [0.89289208 0.25 0.62593492] [0.49352499 0.25 0.80257625] [0.02851006 0.25 0.15726137] [0.27411948 0.25 0.51330638]] spacegroup = 11 cell = [[6.1829, 0, 0], [0, 3.2213, 0], [1.922565981525, 0, 8.5204884916701]] ========================================= Step Time Energy fmax BFGS: 0 14:56:16 -183.880576 83.0484 BFGS: 1 14:56:16 -200.621032 46.4937 BFGS: 2 14:56:16 -208.071804 46.9397 BFGS: 3 14:56:16 -213.065244 35.4223 BFGS: 4 14:56:16 -216.290577 32.8870 BFGS: 5 14:56:16 -219.161572 28.3742 BFGS: 6 14:56:16 -221.795214 26.7092 BFGS: 7 14:56:16 -224.234355 24.6962 BFGS: 8 14:56:16 -226.668838 22.8406 BFGS: 9 14:56:16 -229.156147 21.6115 BFGS: 10 14:56:16 -231.671714 20.2282 BFGS: 11 14:56:16 -234.173743 18.8571 BFGS: 12 14:56:16 -236.647156 17.7463 BFGS: 13 14:56:16 -239.081393 16.7257 BFGS: 14 14:56:16 -241.489553 15.8462 BFGS: 15 14:56:16 -243.841646 15.0185 BFGS: 16 14:56:16 -246.145186 14.3409 BFGS: 17 14:56:16 -248.405556 13.7515 BFGS: 18 14:56:16 -250.676181 13.4917 BFGS: 19 14:56:16 -252.973004 13.4026 BFGS: 20 14:56:16 -255.293233 13.7111 BFGS: 21 14:56:16 -257.560698 14.2257 BFGS: 22 14:56:16 -259.791478 15.1311 BFGS: 23 14:56:16 -261.958294 16.2330 BFGS: 24 14:56:16 -264.094135 17.9720 BFGS: 25 14:56:16 -266.111581 19.5395 BFGS: 26 14:56:16 -268.117045 22.8093 BFGS: 27 14:56:16 -269.892099 23.9111 BFGS: 28 14:56:16 -271.660970 28.5518 BFGS: 29 14:56:16 -273.242179 29.4076 BFGS: 30 14:56:16 -274.849343 33.8789 BFGS: 31 14:56:16 -276.511887 33.8807 BFGS: 32 14:56:16 -278.473291 36.9396 BFGS: 33 14:56:16 -280.854275 36.8403 BFGS: 34 14:56:16 -283.285170 37.1576 BFGS: 35 14:56:16 -285.301307 35.1174 BFGS: 36 14:56:16 -287.091927 34.2796 BFGS: 37 14:56:16 -288.444454 32.8215 BFGS: 38 14:56:16 -289.865490 31.3004 BFGS: 39 14:56:16 -291.149762 29.9659 BFGS: 40 14:56:16 -292.554365 28.3618 BFGS: 41 14:56:16 -293.956575 26.8399 BFGS: 42 14:56:16 -295.208595 25.4478 BFGS: 43 14:56:16 -296.332780 24.2245 BFGS: 44 14:56:16 -297.358959 23.1135 BFGS: 45 14:56:16 -298.320867 22.0723 BFGS: 46 14:56:16 -299.231870 21.0644 BFGS: 47 14:56:16 -300.106522 20.0588 BFGS: 48 14:56:16 -300.947723 19.0424 BFGS: 49 14:56:16 -301.762238 17.9820 BFGS: 50 14:56:16 -302.546490 16.8755 BFGS: 51 14:56:17 -303.302705 15.6979 BFGS: 52 14:56:17 -304.029589 14.4352 BFGS: 53 14:56:17 -304.728873 13.0824 BFGS: 54 14:56:17 -305.405397 11.6936 BFGS: 55 14:56:17 -306.075138 10.3259 BFGS: 56 14:56:17 -306.756702 9.0657 BFGS: 57 14:56:17 -307.458795 8.0105 BFGS: 58 14:56:17 -308.190503 8.0619 BFGS: 59 14:56:17 -308.938697 8.2956 BFGS: 60 14:56:17 -309.672811 8.3293 BFGS: 61 14:56:17 -310.382657 8.1162 BFGS: 62 14:56:17 -311.053928 7.8973 BFGS: 63 14:56:17 -311.668260 8.6465 BFGS: 64 14:56:17 -312.210650 9.1924 BFGS: 65 14:56:17 -312.667142 9.1810 BFGS: 66 14:56:17 -313.036471 8.3379 BFGS: 67 14:56:17 -313.314845 6.0667 BFGS: 68 14:56:17 -313.487055 4.9451 BFGS: 69 14:56:17 -313.651876 3.0024 BFGS: 70 14:56:17 -313.765295 3.3780 BFGS: 71 14:56:17 -313.821617 4.1368 BFGS: 72 14:56:17 -313.834712 4.1575 BFGS: 73 14:56:17 -313.852372 4.3219 BFGS: 74 14:56:17 -313.855878 4.1620 BFGS: 75 14:56:17 -313.860050 4.2048 BFGS: 76 14:56:17 -313.861881 4.1633 BFGS: 77 14:56:17 -313.863121 4.2168 BFGS: 78 14:56:17 -313.863638 4.2441 BFGS: 79 14:56:17 -313.863946 4.2845 BFGS: 80 14:56:17 -313.864074 4.2936 BFGS: 81 14:56:17 -313.864749 4.3329 BFGS: 82 14:56:17 -313.865646 4.3663 BFGS: 83 14:56:17 -313.867486 4.4070 BFGS: 84 14:56:17 -313.869849 4.4344 BFGS: 85 14:56:17 -313.872839 4.4289 BFGS: 86 14:56:17 -313.876064 4.4032 BFGS: 87 14:56:17 -313.879335 4.3690 BFGS: 88 14:56:17 -313.882357 4.3330 BFGS: 89 14:56:17 -313.884793 4.2983 BFGS: 90 14:56:17 -313.886188 4.2631 BFGS: 91 14:56:17 -313.886371 4.2599 BFGS: 92 14:56:17 -313.886482 4.2665 BFGS: 93 14:56:17 -313.886508 4.2668 BFGS: 94 14:56:17 -313.886525 4.2654 BFGS: 95 14:56:17 -313.886528 4.2637 BFGS: 96 14:56:17 -313.886544 4.2544 BFGS: 97 14:56:17 -313.886565 4.2451 BFGS: 98 14:56:17 -313.886611 4.2351 BFGS: 99 14:56:17 -313.886828 4.2082 BFGS: 100 14:56:17 -313.887280 4.1782 BFGS: 101 14:56:17 -313.888554 4.1306 BFGS: 102 14:56:17 -313.891757 4.0607 BFGS: 103 14:56:18 -313.900212 3.9467 BFGS: 104 14:56:18 -313.921857 3.7513 BFGS: 105 14:56:18 -313.962533 3.5021 BFGS: 106 14:56:18 -314.019165 3.6236 BFGS: 107 14:56:18 -314.090772 3.8011 BFGS: 108 14:56:18 -314.173002 3.8925 BFGS: 109 14:56:18 -314.268248 3.9305 BFGS: 110 14:56:18 -314.364023 3.8924 BFGS: 111 14:56:18 -314.462522 3.8061 BFGS: 112 14:56:18 -314.561376 3.6868 BFGS: 113 14:56:18 -314.658703 3.5504 BFGS: 114 14:56:18 -314.758026 3.3937 BFGS: 115 14:56:18 -314.852005 3.2405 BFGS: 116 14:56:18 -314.945987 3.0965 BFGS: 117 14:56:18 -315.044654 2.9275 BFGS: 118 14:56:18 -315.127066 2.7914 BFGS: 119 14:56:18 -315.227395 2.6126 BFGS: 120 14:56:18 -315.284643 2.5288 BFGS: 121 14:56:18 -315.383223 2.3310 BFGS: 122 14:56:18 -315.443203 2.1989 BFGS: 123 14:56:18 -315.512389 1.9984 BFGS: 124 14:56:18 -315.568960 1.7931 BFGS: 125 14:56:18 -315.620765 1.5228 BFGS: 126 14:56:18 -315.660915 1.2181 BFGS: 127 14:56:18 -315.694140 0.8408 BFGS: 128 14:56:18 -315.712970 0.5424 BFGS: 129 14:56:18 -315.723983 0.4692 BFGS: 130 14:56:18 -315.726833 0.4333 BFGS: 131 14:56:18 -315.731428 0.2414 BFGS: 132 14:56:18 -315.737793 0.1799 BFGS: 133 14:56:18 -315.738970 0.2010 BFGS: 134 14:56:18 -315.739702 0.1168 BFGS: 135 14:56:18 -315.740029 0.0555 BFGS: 136 14:56:18 -315.740083 0.0364 BFGS: 137 14:56:18 -315.740097 0.0122 BFGS: 138 14:56:18 -315.740100 0.0037 BFGS: 139 14:56:18 -315.740101 0.0007 BFGS: 140 14:56:18 -315.740101 0.0001 BFGS: 141 14:56:18 -315.740101 0.0000 BFGS: 142 14:56:18 -315.740101 0.0000 BFGS: 143 14:56:18 -315.740101 0.0000 BFGS: 144 14:56:18 -315.740101 0.0000 BFGS: 145 14:56:18 -315.740101 0.0000 Minimization converged after 145 steps. Maximum force component: 4.2419172270906e-09 eV/Angstrom Maximum stress component: 1.769600607644762e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mo', 'Mo', 'Mo', 'Mo', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[0.7786249 0.25 0.95005293] [0.2213751 0.75 0.04994707] [0.79743857 0.25 0.62627299] [0.20256143 0.75 0.37372701] [0.31425129 0.25 0.81136692] [0.68574871 0.75 0.18863308] [0.87375294 0.25 0.27862368] [0.12624706 0.75 0.72137632] [0.34736147 0.25 0.565068 ] [0.65263853 0.75 0.434932 ]] cellpar = Cell([[4.759251856529195, 8.051666640532917e-17, 1.2924301624482515], [-5.815156195595585e-18, 2.9224476436631894, 2.2335662007653116e-17], [0.5592684079545497, 8.667840064834968e-17, 8.875550247928059]]) forces = [[ 1.12680899e-09 3.35368843e-26 1.94117588e-09] [-1.12680899e-09 -3.35368843e-26 -1.94117588e-09] [-4.24191723e-09 -6.95435200e-26 -9.03114123e-10] [ 4.24191723e-09 6.95435200e-26 9.03114123e-10] [ 1.00562115e-09 -1.04243128e-26 -2.82668518e-09] [-1.00562115e-09 1.04243128e-26 2.82668518e-09] [-3.70511874e-10 -5.27963434e-27 8.99460562e-12] [ 3.70511874e-10 5.26119110e-27 -8.99460562e-12] [ 1.78467788e-09 4.61826388e-26 2.29109764e-09] [-1.78467788e-09 -4.61826388e-26 -2.29109764e-09]] stress = [ 8.72773698e-11 -1.29323891e-10 -1.76960061e-10 -5.44126032e-29 4.11311742e-11 3.01825912e-28] energy per atom = -31.574010078069072 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0