element(s): ['S'] AFLOW prototype label: A_hP9_154_ac Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.7424', '0.50395772', '0.90352165', '0.68512983', '0.43745927', '0.77166469'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['S', 'S'] representative atom coordinates = [[0.09647835 0. 0.66666667] [0.24767056 0.68512983 0.10499802]] spacegroup = 154 cell = [[8.7424, 0, 0], [-4.3712, 7.5711404900451, 0], [0, 0, 4.4058]] ========================================= Step Time Energy fmax BFGS: 0 15:44:01 -50.828438 2.9689 BFGS: 1 15:44:01 -51.152763 5.1841 BFGS: 2 15:44:01 -51.545907 4.7556 BFGS: 3 15:44:01 -51.896893 4.5524 BFGS: 4 15:44:01 -52.243366 4.4049 BFGS: 5 15:44:02 -52.589516 4.2257 BFGS: 6 15:44:02 -52.946108 4.2389 BFGS: 7 15:44:02 -53.316761 4.3525 BFGS: 8 15:44:02 -53.699879 4.4700 BFGS: 9 15:44:02 -54.095310 4.6024 BFGS: 10 15:44:02 -54.503507 4.7322 BFGS: 11 15:44:02 -54.925214 4.8684 BFGS: 12 15:44:02 -55.361182 5.0105 BFGS: 13 15:44:02 -55.811482 5.1592 BFGS: 14 15:44:02 -56.277411 5.3204 BFGS: 15 15:44:02 -56.759076 5.4765 BFGS: 16 15:44:02 -57.256635 5.6398 BFGS: 17 15:44:02 -57.771385 5.8114 BFGS: 18 15:44:02 -58.304236 5.9880 BFGS: 19 15:44:02 -58.855063 6.1708 BFGS: 20 15:44:02 -59.424680 6.3602 BFGS: 21 15:44:02 -60.013895 6.5570 BFGS: 22 15:44:02 -60.624215 6.7637 BFGS: 23 15:44:02 -61.256802 6.9769 BFGS: 24 15:44:02 -61.911704 7.1979 BFGS: 25 15:44:02 -62.589931 7.4276 BFGS: 26 15:44:02 -63.292523 7.6665 BFGS: 27 15:44:02 -64.020727 7.9256 BFGS: 28 15:44:02 -64.776485 8.2138 BFGS: 29 15:44:02 -65.559331 8.4840 BFGS: 30 15:44:02 -66.371270 8.7656 BFGS: 31 15:44:02 -67.213602 9.0590 BFGS: 32 15:44:02 -68.087687 9.3647 BFGS: 33 15:44:02 -68.995039 9.6987 BFGS: 34 15:44:02 -69.936820 10.0310 BFGS: 35 15:44:02 -70.914930 10.3780 BFGS: 36 15:44:02 -71.931694 10.7658 BFGS: 37 15:44:03 -72.987609 11.1544 BFGS: 38 15:44:03 -74.084727 11.5481 BFGS: 39 15:44:03 -75.225650 11.9780 BFGS: 40 15:44:03 -76.413909 12.4112 BFGS: 41 15:44:03 -77.650740 12.8877 BFGS: 42 15:44:03 -78.937072 13.3668 BFGS: 43 15:44:03 -80.279428 13.8722 BFGS: 44 15:44:03 -81.675477 14.3869 BFGS: 45 15:44:03 -83.128884 14.9343 BFGS: 46 15:44:03 -84.646368 15.4979 BFGS: 47 15:44:03 -86.236921 16.0864 BFGS: 48 15:44:03 -87.891055 16.7047 BFGS: 49 15:44:03 -89.612436 17.3667 BFGS: 50 15:44:03 -91.406633 18.0659 BFGS: 51 15:44:03 -93.273369 18.7921 BFGS: 52 15:44:03 -95.214249 19.5492 BFGS: 53 15:44:03 -97.237468 20.3209 BFGS: 54 15:44:03 -99.344915 21.1724 BFGS: 55 15:44:03 -101.531547 22.0138 BFGS: 56 15:44:03 -103.809102 22.9064 BFGS: 57 15:44:03 -106.183048 23.8356 BFGS: 58 15:44:03 -108.651243 24.7957 BFGS: 59 15:44:03 -111.223018 25.8485 BFGS: 60 15:44:04 -113.890153 26.9096 BFGS: 61 15:44:04 -116.660784 28.0317 BFGS: 62 15:44:04 -119.539001 29.1625 BFGS: 63 15:44:04 -122.531680 30.3653 BFGS: 64 15:44:05 -125.634930 31.5972 BFGS: 65 15:44:05 -128.861029 32.9305 BFGS: 66 15:44:05 -132.222753 34.2436 BFGS: 67 15:44:05 -135.703117 35.6441 BFGS: 68 15:44:05 -139.290578 37.0400 BFGS: 69 15:44:05 -142.994804 38.4746 BFGS: 70 15:44:05 -146.818916 39.9837 BFGS: 71 15:44:05 -150.749436 41.5000 BFGS: 72 15:44:05 -154.797355 43.0368 BFGS: 73 15:44:05 -158.956816 44.6040 BFGS: 74 15:44:05 -163.220324 46.1878 BFGS: 75 15:44:05 -167.586726 47.7618 BFGS: 76 15:44:05 -172.047788 49.3362 BFGS: 77 15:44:05 -176.591560 50.8943 BFGS: 78 15:44:05 -181.212810 52.4178 BFGS: 79 15:44:05 -185.896079 53.9413 BFGS: 80 15:44:05 -190.623542 55.3998 BFGS: 81 15:44:05 -195.388114 56.7555 BFGS: 82 15:44:05 -200.178560 57.9925 BFGS: 83 15:44:05 -204.975442 59.1455 BFGS: 84 15:44:05 -209.756941 60.0579 BFGS: 85 15:44:05 -214.506287 60.8526 BFGS: 86 15:44:06 -219.193857 61.2975 BFGS: 87 15:44:06 -223.778841 61.4474 BFGS: 88 15:44:06 -228.216455 61.2568 BFGS: 89 15:44:06 -232.560599 60.6372 BFGS: 90 15:44:06 -237.048675 59.4487 BFGS: 91 15:44:06 -241.863260 57.3490 BFGS: 92 15:44:06 -247.231039 54.1530 BFGS: 93 15:44:06 -253.211491 49.2158 BFGS: 94 15:44:06 -258.112794 43.9515 BFGS: 95 15:44:06 -262.156161 37.9436 BFGS: 96 15:44:06 -265.503633 30.7402 BFGS: 97 15:44:06 -268.026615 22.0140 BFGS: 98 15:44:06 -269.503228 9.0151 BFGS: 99 15:44:06 -269.979040 2.8225 BFGS: 100 15:44:06 -270.084065 0.5425 BFGS: 101 15:44:06 -270.082825 0.9219 BFGS: 102 15:44:06 -270.090362 0.1181 BFGS: 103 15:44:07 -270.090427 0.1129 BFGS: 104 15:44:07 -270.090565 0.0114 BFGS: 105 15:44:07 -270.090572 0.0043 BFGS: 106 15:44:07 -270.090573 0.0007 BFGS: 107 15:44:07 -270.090573 0.0001 BFGS: 108 15:44:07 -270.090573 0.0000 BFGS: 109 15:44:07 -270.090573 0.0000 BFGS: 110 15:44:07 -270.090573 0.0000 BFGS: 111 15:44:08 -270.090573 0.0000 BFGS: 112 15:44:08 -270.090573 0.0000 BFGS: 113 15:44:08 -270.090573 0.0000 Minimization converged after 113 steps. Maximum force component: 3.2418814877321745e-09 eV/Angstrom Maximum stress component: 4.6562207252320864e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S'] basis = [[1.84751927e-01 0.00000000e+00 6.66666670e-01] [1.00000000e+00 1.84751927e-01 3.33333337e-01] [8.15248073e-01 8.15248073e-01 3.33333343e-09] [1.67988172e-01 6.93664441e-01 1.04725331e-01] [3.06335559e-01 4.74323731e-01 7.71391998e-01] [5.25676269e-01 8.32011828e-01 4.38058665e-01] [6.93664441e-01 1.67988172e-01 8.95274675e-01] [4.74323731e-01 3.06335559e-01 2.28608009e-01] [8.32011828e-01 5.25676269e-01 5.61941342e-01]] cellpar = Cell([[5.9186624125087155, 1.0837805882299142e-17, -1.853417358673312e-37], [-2.9593312062543577, 5.125712005656669, -1.8689460963530825e-38], [-7.313597931941317e-38, 3.3476414771822195e-36, 2.047964832324671]]) forces = [[ 2.94843991e-09 5.39895962e-27 -9.23298090e-47] [-1.47421995e-09 2.55342386e-09 8.61631675e-30] [-1.47421995e-09 -2.55342386e-09 4.30815838e-30] [ 3.24188149e-09 7.66636685e-10 -1.85896372e-10] [-2.28486759e-09 2.42423338e-09 -1.85896372e-10] [-9.57013899e-10 -3.19087007e-09 -1.85896372e-10] [-9.57013899e-10 3.19087007e-09 1.85896372e-10] [ 3.24188149e-09 -7.66636685e-10 1.85896372e-10] [-2.28486759e-09 -2.42423338e-09 1.85896372e-10]] stress = [-2.50834260e-10 -2.50834260e-10 -4.65622073e-10 3.00596368e-31 -3.29638372e-47 -6.21345724e-26] energy per atom = -30.01006369200951 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0