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 11:19:54 -183.880576 83.0484 BFGS: 1 11:19:54 -200.621032 46.4937 BFGS: 2 11:19:54 -208.071804 46.9397 BFGS: 3 11:19:54 -213.065244 35.4223 BFGS: 4 11:19:54 -216.290577 32.8870 BFGS: 5 11:19:54 -219.161572 28.3742 BFGS: 6 11:19:54 -221.795214 26.7092 BFGS: 7 11:19:54 -224.234355 24.6962 BFGS: 8 11:19:55 -226.668838 22.8406 BFGS: 9 11:19:55 -229.156147 21.6115 BFGS: 10 11:19:55 -231.671714 20.2282 BFGS: 11 11:19:55 -234.173743 18.8571 BFGS: 12 11:19:55 -236.647156 17.7463 BFGS: 13 11:19:55 -239.081393 16.7257 BFGS: 14 11:19:55 -241.489553 15.8462 BFGS: 15 11:19:55 -243.841646 15.0185 BFGS: 16 11:19:55 -246.145186 14.3409 BFGS: 17 11:19:56 -248.405556 13.7515 BFGS: 18 11:19:56 -250.676181 13.4917 BFGS: 19 11:19:56 -252.973004 13.4026 BFGS: 20 11:19:56 -255.293233 13.7111 BFGS: 21 11:19:56 -257.560698 14.2257 BFGS: 22 11:19:56 -259.791478 15.1311 BFGS: 23 11:19:56 -261.958294 16.2330 BFGS: 24 11:19:56 -264.094135 17.9720 BFGS: 25 11:19:56 -266.111581 19.5395 BFGS: 26 11:19:56 -268.117045 22.8093 BFGS: 27 11:19:56 -269.892099 23.9111 BFGS: 28 11:19:57 -271.660970 28.5518 BFGS: 29 11:19:57 -273.242179 29.4076 BFGS: 30 11:19:57 -274.849343 33.8789 BFGS: 31 11:19:57 -276.511887 33.8807 BFGS: 32 11:19:57 -278.473291 36.9396 BFGS: 33 11:19:57 -280.854275 36.8403 BFGS: 34 11:19:58 -283.285170 37.1576 BFGS: 35 11:19:58 -285.301307 35.1174 BFGS: 36 11:19:58 -287.091927 34.2796 BFGS: 37 11:19:58 -288.444454 32.8215 BFGS: 38 11:19:58 -289.865490 31.3004 BFGS: 39 11:19:58 -291.149762 29.9659 BFGS: 40 11:19:59 -292.554365 28.3618 BFGS: 41 11:19:59 -293.956575 26.8399 BFGS: 42 11:19:59 -295.208595 25.4478 BFGS: 43 11:19:59 -296.332780 24.2245 BFGS: 44 11:19:59 -297.358959 23.1135 BFGS: 45 11:19:59 -298.320867 22.0723 BFGS: 46 11:19:59 -299.231870 21.0644 BFGS: 47 11:19:59 -300.106522 20.0588 BFGS: 48 11:19:59 -300.947723 19.0424 BFGS: 49 11:19:59 -301.762238 17.9820 BFGS: 50 11:19:59 -302.546490 16.8755 BFGS: 51 11:19:59 -303.302705 15.6979 BFGS: 52 11:19:59 -304.029589 14.4352 BFGS: 53 11:19:59 -304.728873 13.0824 BFGS: 54 11:19:59 -305.405397 11.6936 BFGS: 55 11:19:59 -306.075138 10.3259 BFGS: 56 11:19:59 -306.756702 9.0657 BFGS: 57 11:19:59 -307.458795 8.0105 BFGS: 58 11:19:59 -308.190503 8.0619 BFGS: 59 11:19:59 -308.938697 8.2956 BFGS: 60 11:20:00 -309.672811 8.3293 BFGS: 61 11:20:00 -310.382657 8.1162 BFGS: 62 11:20:00 -311.053928 7.8973 BFGS: 63 11:20:00 -311.668260 8.6465 BFGS: 64 11:20:00 -312.210650 9.1924 BFGS: 65 11:20:00 -312.667142 9.1810 BFGS: 66 11:20:00 -313.036471 8.3379 BFGS: 67 11:20:00 -313.314845 6.0667 BFGS: 68 11:20:00 -313.487055 4.9451 BFGS: 69 11:20:00 -313.651876 3.0024 BFGS: 70 11:20:00 -313.765295 3.3780 BFGS: 71 11:20:00 -313.821617 4.1368 BFGS: 72 11:20:00 -313.834712 4.1575 BFGS: 73 11:20:00 -313.852372 4.3219 BFGS: 74 11:20:00 -313.855878 4.1620 BFGS: 75 11:20:00 -313.860050 4.2048 BFGS: 76 11:20:00 -313.861881 4.1633 BFGS: 77 11:20:00 -313.863121 4.2168 BFGS: 78 11:20:00 -313.863638 4.2441 BFGS: 79 11:20:00 -313.863946 4.2845 BFGS: 80 11:20:00 -313.864074 4.2936 BFGS: 81 11:20:00 -313.864749 4.3329 BFGS: 82 11:20:00 -313.865646 4.3663 BFGS: 83 11:20:00 -313.867486 4.4070 BFGS: 84 11:20:00 -313.869849 4.4344 BFGS: 85 11:20:00 -313.872839 4.4289 BFGS: 86 11:20:00 -313.876064 4.4032 BFGS: 87 11:20:00 -313.879335 4.3690 BFGS: 88 11:20:00 -313.882357 4.3330 BFGS: 89 11:20:00 -313.884793 4.2983 BFGS: 90 11:20:00 -313.886188 4.2631 BFGS: 91 11:20:00 -313.886371 4.2599 BFGS: 92 11:20:00 -313.886482 4.2665 BFGS: 93 11:20:00 -313.886508 4.2668 BFGS: 94 11:20:00 -313.886525 4.2654 BFGS: 95 11:20:00 -313.886528 4.2637 BFGS: 96 11:20:00 -313.886544 4.2544 BFGS: 97 11:20:00 -313.886565 4.2451 BFGS: 98 11:20:00 -313.886611 4.2351 BFGS: 99 11:20:00 -313.886828 4.2082 BFGS: 100 11:20:00 -313.887280 4.1782 BFGS: 101 11:20:00 -313.888554 4.1306 BFGS: 102 11:20:01 -313.891757 4.0607 BFGS: 103 11:20:01 -313.900212 3.9467 BFGS: 104 11:20:01 -313.921857 3.7513 BFGS: 105 11:20:01 -313.962533 3.5021 BFGS: 106 11:20:01 -314.019165 3.6236 BFGS: 107 11:20:01 -314.090772 3.8011 BFGS: 108 11:20:01 -314.173002 3.8925 BFGS: 109 11:20:01 -314.268248 3.9305 BFGS: 110 11:20:01 -314.364023 3.8924 BFGS: 111 11:20:01 -314.462522 3.8061 BFGS: 112 11:20:01 -314.561376 3.6868 BFGS: 113 11:20:01 -314.658703 3.5504 BFGS: 114 11:20:01 -314.758026 3.3937 BFGS: 115 11:20:01 -314.852005 3.2405 BFGS: 116 11:20:01 -314.945987 3.0965 BFGS: 117 11:20:01 -315.044654 2.9275 BFGS: 118 11:20:01 -315.127066 2.7914 BFGS: 119 11:20:01 -315.227395 2.6126 BFGS: 120 11:20:01 -315.284643 2.5288 BFGS: 121 11:20:01 -315.383223 2.3310 BFGS: 122 11:20:01 -315.443203 2.1989 BFGS: 123 11:20:01 -315.512389 1.9984 BFGS: 124 11:20:01 -315.568960 1.7931 BFGS: 125 11:20:01 -315.620765 1.5228 BFGS: 126 11:20:01 -315.660915 1.2181 BFGS: 127 11:20:01 -315.694140 0.8408 BFGS: 128 11:20:01 -315.712970 0.5424 BFGS: 129 11:20:01 -315.723983 0.4692 BFGS: 130 11:20:01 -315.726833 0.4333 BFGS: 131 11:20:01 -315.731428 0.2414 BFGS: 132 11:20:01 -315.737793 0.1799 BFGS: 133 11:20:01 -315.738970 0.2010 BFGS: 134 11:20:01 -315.739702 0.1168 BFGS: 135 11:20:01 -315.740029 0.0555 BFGS: 136 11:20:01 -315.740083 0.0364 BFGS: 137 11:20:01 -315.740097 0.0122 BFGS: 138 11:20:02 -315.740100 0.0037 BFGS: 139 11:20:02 -315.740101 0.0007 BFGS: 140 11:20:02 -315.740101 0.0001 BFGS: 141 11:20:02 -315.740101 0.0000 BFGS: 142 11:20:02 -315.740101 0.0000 BFGS: 143 11:20:02 -315.740101 0.0000 BFGS: 144 11:20:02 -315.740101 0.0000 BFGS: 145 11:20:02 -315.740101 0.0000 Minimization converged after 145 steps. Maximum force component: 4.2420430059267306e-09 eV/Angstrom Maximum stress component: 1.7698072590620667e-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([[4.759251854896679, 9.765263794951036e-17, 1.2924301684598438], [5.435054900389533e-19, 2.9224476436631894, 2.4414469097031556e-17], [0.5592683967435154, 1.0885474634547621e-16, 8.875550248634486]]) forces = [[ 1.12687489e-09 4.13708361e-26 1.94084777e-09] [-1.12687489e-09 -4.13708361e-26 -1.94084777e-09] [-4.24204301e-09 -8.42591746e-26 -9.02831041e-10] [ 4.24204301e-09 8.42591746e-26 9.02831041e-10] [ 1.00594490e-09 -1.39537324e-26 -2.82675008e-09] [-1.00594490e-09 1.39537324e-26 2.82675008e-09] [-3.70167845e-10 -6.37205178e-27 9.05907207e-12] [ 3.70167845e-10 6.37205178e-27 -9.05907207e-12] [ 1.78470767e-09 5.67815956e-26 2.29086731e-09] [-1.78470767e-09 -5.67815956e-26 -2.29086731e-09]] stress = [ 8.72543775e-11 -1.29346953e-10 -1.76980726e-10 5.08660607e-30 4.11338478e-11 -2.82072716e-29] energy per atom = -31.57401007806907 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0