element(s): ['Mo', 'S'] AFLOW prototype label: AB2_hP6_194_b_f Parameter names: ['a', 'c/a', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.2004', '4.2961505', '0.13586689'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Mo', 'S'] representative atom coordinates = [[0. 0. 0.25 ] [0.33333333 0.66666667 0.63586689]] spacegroup = 194 cell = [[3.2004, 0, 0], [-1.6002, 2.7716277022717, 0], [0, 0, 13.7494]] ========================================= Step Time Energy fmax BFGS: 0 13:25:19 -94.619044 28.5814 BFGS: 1 13:25:19 -100.120340 17.6225 BFGS: 2 13:25:19 -103.281409 13.7638 BFGS: 3 13:25:19 -105.464368 11.8574 BFGS: 4 13:25:19 -107.354975 10.5148 BFGS: 5 13:25:19 -109.083788 9.4508 BFGS: 6 13:25:19 -110.696247 8.5462 BFGS: 7 13:25:19 -112.211528 7.7454 BFGS: 8 13:25:19 -113.649210 7.0306 BFGS: 9 13:25:19 -115.017114 6.3841 BFGS: 10 13:25:19 -116.347122 5.8277 BFGS: 11 13:25:19 -117.424271 5.4988 BFGS: 12 13:25:19 -118.299007 5.3652 BFGS: 13 13:25:19 -119.095485 5.3592 BFGS: 14 13:25:19 -119.880593 5.6071 BFGS: 15 13:25:19 -120.667243 6.5249 BFGS: 16 13:25:19 -121.480195 7.4316 BFGS: 17 13:25:19 -122.345018 8.3354 BFGS: 18 13:25:19 -123.279609 9.2424 BFGS: 19 13:25:19 -124.294060 10.1580 BFGS: 20 13:25:19 -125.394210 11.0868 BFGS: 21 13:25:19 -126.584629 12.0332 BFGS: 22 13:25:20 -127.870046 13.0002 BFGS: 23 13:25:20 -129.258563 14.0815 BFGS: 24 13:25:20 -130.751447 15.1622 BFGS: 25 13:25:20 -132.358432 16.1940 BFGS: 26 13:25:20 -134.082399 17.2256 BFGS: 27 13:25:20 -135.926037 18.2603 BFGS: 28 13:25:20 -137.891215 19.2735 BFGS: 29 13:25:20 -139.973783 20.2450 BFGS: 30 13:25:20 -142.165880 21.1448 BFGS: 31 13:25:20 -144.453834 21.9469 BFGS: 32 13:25:20 -146.815177 22.5860 BFGS: 33 13:25:20 -149.218835 23.0222 BFGS: 34 13:25:20 -151.626443 23.2668 BFGS: 35 13:25:20 -153.990680 23.1550 BFGS: 36 13:25:20 -156.263424 22.7532 BFGS: 37 13:25:20 -158.392845 21.9391 BFGS: 38 13:25:20 -160.338791 20.8989 BFGS: 39 13:25:20 -162.070362 19.4121 BFGS: 40 13:25:20 -163.577273 17.6610 BFGS: 41 13:25:20 -164.870163 15.8053 BFGS: 42 13:25:21 -165.972068 13.7614 BFGS: 43 13:25:21 -166.917379 11.8168 BFGS: 44 13:25:21 -167.732958 9.8128 BFGS: 45 13:25:21 -168.444017 7.9890 BFGS: 46 13:25:21 -169.069205 6.2703 BFGS: 47 13:25:21 -169.621681 5.1389 BFGS: 48 13:25:21 -170.113705 4.9191 BFGS: 49 13:25:21 -170.558730 4.7263 BFGS: 50 13:25:21 -170.971748 4.5126 BFGS: 51 13:25:21 -171.363135 4.4056 BFGS: 52 13:25:21 -171.749671 4.4020 BFGS: 53 13:25:21 -172.144325 4.4734 BFGS: 54 13:25:21 -172.564992 4.6358 BFGS: 55 13:25:21 -173.023912 4.8098 BFGS: 56 13:25:21 -173.529953 4.9694 BFGS: 57 13:25:21 -174.087771 5.1492 BFGS: 58 13:25:21 -174.701721 5.7031 BFGS: 59 13:25:21 -175.376004 6.6560 BFGS: 60 13:25:21 -176.111966 7.6068 BFGS: 61 13:25:21 -176.909648 8.5498 BFGS: 62 13:25:21 -177.766205 9.4800 BFGS: 63 13:25:21 -178.679340 10.3782 BFGS: 64 13:25:21 -179.646536 11.2304 BFGS: 65 13:25:21 -180.667735 12.0197 BFGS: 66 13:25:21 -181.736432 12.7428 BFGS: 67 13:25:21 -182.847746 13.3826 BFGS: 68 13:25:21 -183.995696 13.9271 BFGS: 69 13:25:21 -185.175536 14.3651 BFGS: 70 13:25:21 -186.386864 14.6875 BFGS: 71 13:25:21 -187.614599 14.8899 BFGS: 72 13:25:21 -188.852736 14.9657 BFGS: 73 13:25:21 -190.081847 14.9045 BFGS: 74 13:25:21 -191.292415 14.6990 BFGS: 75 13:25:21 -192.456652 14.3368 BFGS: 76 13:25:21 -193.550830 13.7988 BFGS: 77 13:25:21 -194.529543 13.0831 BFGS: 78 13:25:21 -195.267548 13.6274 BFGS: 79 13:25:21 -195.758681 15.6352 BFGS: 80 13:25:21 -196.065708 14.4449 BFGS: 81 13:25:22 -196.187584 9.8063 BFGS: 82 13:25:22 -196.215493 9.6612 BFGS: 83 13:25:22 -196.225923 9.5696 BFGS: 84 13:25:22 -196.229575 9.5376 BFGS: 85 13:25:22 -196.231865 9.4994 BFGS: 86 13:25:22 -196.232636 9.4949 BFGS: 87 13:25:22 -196.236999 9.4800 BFGS: 88 13:25:22 -196.246592 9.4590 BFGS: 89 13:25:22 -196.273278 9.4180 BFGS: 90 13:25:22 -196.340438 9.3418 BFGS: 91 13:25:22 -196.513776 9.1858 BFGS: 92 13:25:22 -196.946737 14.7840 BFGS: 93 13:25:22 -197.698101 20.1134 BFGS: 94 13:25:22 -198.530454 23.1422 BFGS: 95 13:25:22 -199.460955 24.8488 BFGS: 96 13:25:22 -200.552235 25.6346 BFGS: 97 13:25:22 -201.678445 25.3154 BFGS: 98 13:25:22 -202.885917 23.6268 BFGS: 99 13:25:22 -204.093536 20.0836 BFGS: 100 13:25:22 -205.127279 14.0777 BFGS: 101 13:25:22 -205.703346 5.6572 BFGS: 102 13:25:22 -205.780361 0.2019 BFGS: 103 13:25:22 -205.782963 0.3156 BFGS: 104 13:25:22 -205.783667 0.1706 BFGS: 105 13:25:22 -205.783728 0.0288 BFGS: 106 13:25:22 -205.783731 0.0023 BFGS: 107 13:25:22 -205.783731 0.0003 BFGS: 108 13:25:22 -205.783731 0.0000 BFGS: 109 13:25:22 -205.783731 0.0000 BFGS: 110 13:25:22 -205.783731 0.0000 Minimization converged after 110 steps. Maximum force component: 1.650183922474962e-08 eV/Angstrom Maximum stress component: 2.1988814982419293e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mo', 'Mo', 'S', 'S', 'S', 'S'] basis = [[2.02838310e-30 0.00000000e+00 2.50000000e-01] [0.00000000e+00 0.00000000e+00 7.50000000e-01] [3.33333333e-01 6.66666667e-01 5.00000000e-01] [6.66666667e-01 3.33333333e-01 1.00000000e+00] [6.66666667e-01 3.33333333e-01 5.00000000e-01] [3.33333333e-01 6.66666667e-01 2.14537277e-11]] cellpar = Cell([[3.5002007947293166, -1.5926178783702871e-16, -6.432806629225742e-15], [-1.7501003973646583, 3.031262806582069, -1.5861620492543942e-14], [-1.824620799839384e-14, -6.84625184566877e-14, 6.008724239436353]]) forces = [[-1.84078104e-30 3.18832630e-30 -3.16003176e-30] [ 1.84078104e-30 -3.18832630e-30 1.66834831e-44] [-5.01098256e-23 -1.88019511e-22 1.65018392e-08] [-5.01097989e-23 -1.88019532e-22 1.65018392e-08] [ 5.01098184e-23 1.88019524e-22 -1.65018392e-08] [ 5.01097777e-23 1.88019543e-22 -1.65018392e-08]] stress = [-1.84704423e-10 -1.84704423e-10 2.19888150e-10 1.37961858e-24 5.70774878e-25 3.95054408e-26] energy per atom = -34.297288451302826 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB2_hP6_194_b_f, while relaxed is AB2_hP3_191_a_d. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.