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 14:50:00 -183.880576 83.048396 BFGS: 1 14:50:00 -200.621032 46.493693 BFGS: 2 14:50:00 -208.071804 46.939688 BFGS: 3 14:50:00 -213.065244 35.422331 BFGS: 4 14:50:00 -216.290577 32.887047 BFGS: 5 14:50:00 -219.161572 28.374246 BFGS: 6 14:50:00 -221.795214 26.709228 BFGS: 7 14:50:00 -224.234355 24.696161 BFGS: 8 14:50:00 -226.668838 22.840573 BFGS: 9 14:50:00 -229.156147 21.611494 BFGS: 10 14:50:00 -231.671714 20.228156 BFGS: 11 14:50:00 -234.173743 18.857072 BFGS: 12 14:50:00 -236.647156 17.746280 BFGS: 13 14:50:00 -239.081393 16.725657 BFGS: 14 14:50:00 -241.489553 15.846186 BFGS: 15 14:50:00 -243.841646 15.018456 BFGS: 16 14:50:00 -246.145186 14.340949 BFGS: 17 14:50:00 -248.405556 13.751510 BFGS: 18 14:50:00 -250.676181 13.491733 BFGS: 19 14:50:00 -252.973004 13.402639 BFGS: 20 14:50:00 -255.293233 13.711074 BFGS: 21 14:50:00 -257.560698 14.225703 BFGS: 22 14:50:00 -259.791478 15.131075 BFGS: 23 14:50:00 -261.958294 16.232958 BFGS: 24 14:50:00 -264.094135 17.972010 BFGS: 25 14:50:00 -266.111581 19.539480 BFGS: 26 14:50:00 -268.117045 22.809302 BFGS: 27 14:50:00 -269.892099 23.911148 BFGS: 28 14:50:00 -271.660970 28.551841 BFGS: 29 14:50:00 -273.242179 29.407593 BFGS: 30 14:50:00 -274.849343 33.878883 BFGS: 31 14:50:00 -276.511887 33.880668 BFGS: 32 14:50:01 -278.473291 36.939627 BFGS: 33 14:50:01 -280.854275 36.840324 BFGS: 34 14:50:01 -283.285170 37.157631 BFGS: 35 14:50:01 -285.301307 35.117419 BFGS: 36 14:50:01 -287.091927 34.279637 BFGS: 37 14:50:01 -288.444454 32.821476 BFGS: 38 14:50:01 -289.865490 31.300354 BFGS: 39 14:50:01 -291.149762 29.965918 BFGS: 40 14:50:01 -292.554365 28.361765 BFGS: 41 14:50:01 -293.956575 26.839906 BFGS: 42 14:50:01 -295.208595 25.447752 BFGS: 43 14:50:02 -296.332780 24.224483 BFGS: 44 14:50:02 -297.358959 23.113502 BFGS: 45 14:50:02 -298.320867 22.072268 BFGS: 46 14:50:02 -299.231870 21.064351 BFGS: 47 14:50:02 -300.106522 20.058802 BFGS: 48 14:50:02 -300.947723 19.042439 BFGS: 49 14:50:02 -301.762238 17.981953 BFGS: 50 14:50:02 -302.546490 16.875493 BFGS: 51 14:50:02 -303.302705 15.697853 BFGS: 52 14:50:02 -304.029589 14.435163 BFGS: 53 14:50:02 -304.728873 13.082386 BFGS: 54 14:50:02 -305.405397 11.693577 BFGS: 55 14:50:03 -306.075138 10.325939 BFGS: 56 14:50:03 -306.756702 9.065747 BFGS: 57 14:50:03 -307.458795 8.010490 BFGS: 58 14:50:03 -308.190503 8.061872 BFGS: 59 14:50:03 -308.938697 8.295565 BFGS: 60 14:50:03 -309.672811 8.329330 BFGS: 61 14:50:04 -310.382657 8.116160 BFGS: 62 14:50:04 -311.053928 7.897305 BFGS: 63 14:50:04 -311.668260 8.646516 BFGS: 64 14:50:04 -312.210650 9.192441 BFGS: 65 14:50:04 -312.667142 9.181034 BFGS: 66 14:50:04 -313.036471 8.337867 BFGS: 67 14:50:04 -313.314845 6.066724 BFGS: 68 14:50:04 -313.487055 4.945057 BFGS: 69 14:50:05 -313.651876 3.002403 BFGS: 70 14:50:05 -313.765295 3.377992 BFGS: 71 14:50:05 -313.821617 4.136840 BFGS: 72 14:50:05 -313.834712 4.157460 BFGS: 73 14:50:05 -313.852372 4.321927 BFGS: 74 14:50:05 -313.855878 4.161980 BFGS: 75 14:50:05 -313.860050 4.204837 BFGS: 76 14:50:05 -313.861881 4.163337 BFGS: 77 14:50:05 -313.863121 4.216823 BFGS: 78 14:50:06 -313.863638 4.244102 BFGS: 79 14:50:06 -313.863946 4.284474 BFGS: 80 14:50:06 -313.864074 4.293626 BFGS: 81 14:50:06 -313.864749 4.332864 BFGS: 82 14:50:06 -313.865646 4.366303 BFGS: 83 14:50:06 -313.867486 4.406963 BFGS: 84 14:50:07 -313.869849 4.434417 BFGS: 85 14:50:07 -313.872839 4.428890 BFGS: 86 14:50:07 -313.876064 4.403243 BFGS: 87 14:50:07 -313.879335 4.369025 BFGS: 88 14:50:07 -313.882357 4.333016 BFGS: 89 14:50:07 -313.884793 4.298274 BFGS: 90 14:50:07 -313.886188 4.263114 BFGS: 91 14:50:07 -313.886371 4.259886 BFGS: 92 14:50:07 -313.886482 4.266456 BFGS: 93 14:50:07 -313.886508 4.266825 BFGS: 94 14:50:07 -313.886525 4.265385 BFGS: 95 14:50:07 -313.886528 4.263696 BFGS: 96 14:50:08 -313.886544 4.254382 BFGS: 97 14:50:08 -313.886565 4.245057 BFGS: 98 14:50:08 -313.886611 4.235072 BFGS: 99 14:50:08 -313.886828 4.208229 BFGS: 100 14:50:08 -313.887280 4.178166 BFGS: 101 14:50:08 -313.888554 4.130572 BFGS: 102 14:50:08 -313.891757 4.060749 BFGS: 103 14:50:08 -313.900212 3.946658 BFGS: 104 14:50:08 -313.921857 3.751303 BFGS: 105 14:50:08 -313.962533 3.502079 BFGS: 106 14:50:08 -314.019165 3.623573 BFGS: 107 14:50:09 -314.090772 3.801114 BFGS: 108 14:50:09 -314.173002 3.892466 BFGS: 109 14:50:09 -314.268248 3.930542 BFGS: 110 14:50:09 -314.364023 3.892371 BFGS: 111 14:50:09 -314.462522 3.806122 BFGS: 112 14:50:09 -314.561376 3.686833 BFGS: 113 14:50:10 -314.658703 3.550422 BFGS: 114 14:50:10 -314.758026 3.393716 BFGS: 115 14:50:10 -314.852005 3.240469 BFGS: 116 14:50:10 -314.945987 3.096480 BFGS: 117 14:50:10 -315.044654 2.927461 BFGS: 118 14:50:10 -315.127066 2.791350 BFGS: 119 14:50:10 -315.227395 2.612562 BFGS: 120 14:50:11 -315.284643 2.528779 BFGS: 121 14:50:11 -315.383223 2.331045 BFGS: 122 14:50:11 -315.443203 2.198889 BFGS: 123 14:50:11 -315.512389 1.998418 BFGS: 124 14:50:11 -315.568960 1.793107 BFGS: 125 14:50:11 -315.620765 1.522812 BFGS: 126 14:50:11 -315.660915 1.218094 BFGS: 127 14:50:11 -315.694140 0.840769 BFGS: 128 14:50:11 -315.712970 0.542441 BFGS: 129 14:50:11 -315.723983 0.469157 BFGS: 130 14:50:11 -315.726833 0.433273 BFGS: 131 14:50:11 -315.731428 0.241384 BFGS: 132 14:50:11 -315.737793 0.179899 BFGS: 133 14:50:12 -315.738970 0.201034 BFGS: 134 14:50:12 -315.739702 0.116754 BFGS: 135 14:50:12 -315.740029 0.055457 BFGS: 136 14:50:12 -315.740083 0.036429 BFGS: 137 14:50:12 -315.740097 0.012169 BFGS: 138 14:50:12 -315.740100 0.003735 BFGS: 139 14:50:12 -315.740101 0.000734 BFGS: 140 14:50:12 -315.740101 0.000081 BFGS: 141 14:50:12 -315.740101 0.000021 BFGS: 142 14:50:13 -315.740101 0.000004 BFGS: 143 14:50:13 -315.740101 0.000000 BFGS: 144 14:50:13 -315.740101 0.000000 BFGS: 145 14:50:13 -315.740101 0.000000 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