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 14:16:51 -94.619044 28.581364 BFGS: 1 14:16:51 -100.120340 17.622524 BFGS: 2 14:16:51 -103.281409 13.763766 BFGS: 3 14:16:51 -105.464368 11.857350 BFGS: 4 14:16:51 -107.354975 10.514759 BFGS: 5 14:16:51 -109.083788 9.450789 BFGS: 6 14:16:51 -110.696247 8.546191 BFGS: 7 14:16:51 -112.211528 7.745392 BFGS: 8 14:16:51 -113.649210 7.030573 BFGS: 9 14:16:51 -115.017114 6.384124 BFGS: 10 14:16:51 -116.347122 5.827703 BFGS: 11 14:16:51 -117.424271 5.498795 BFGS: 12 14:16:51 -118.299007 5.365236 BFGS: 13 14:16:51 -119.095485 5.359230 BFGS: 14 14:16:51 -119.880593 5.607125 BFGS: 15 14:16:51 -120.667243 6.524862 BFGS: 16 14:16:51 -121.480195 7.431550 BFGS: 17 14:16:51 -122.345018 8.335395 BFGS: 18 14:16:51 -123.279609 9.242449 BFGS: 19 14:16:51 -124.294060 10.157951 BFGS: 20 14:16:51 -125.394210 11.086777 BFGS: 21 14:16:51 -126.584629 12.033159 BFGS: 22 14:16:51 -127.870046 13.000168 BFGS: 23 14:16:51 -129.258563 14.081473 BFGS: 24 14:16:51 -130.751447 15.162152 BFGS: 25 14:16:51 -132.358432 16.193994 BFGS: 26 14:16:51 -134.082399 17.225575 BFGS: 27 14:16:52 -135.926037 18.260329 BFGS: 28 14:16:52 -137.891215 19.273508 BFGS: 29 14:16:52 -139.973783 20.244969 BFGS: 30 14:16:52 -142.165880 21.144786 BFGS: 31 14:16:52 -144.453834 21.946913 BFGS: 32 14:16:52 -146.815177 22.586031 BFGS: 33 14:16:52 -149.218835 23.022218 BFGS: 34 14:16:52 -151.626443 23.266750 BFGS: 35 14:16:52 -153.990680 23.155014 BFGS: 36 14:16:53 -156.263424 22.753172 BFGS: 37 14:16:53 -158.392845 21.939109 BFGS: 38 14:16:53 -160.338791 20.898903 BFGS: 39 14:16:53 -162.070362 19.412094 BFGS: 40 14:16:53 -163.577273 17.660996 BFGS: 41 14:16:53 -164.870163 15.805281 BFGS: 42 14:16:53 -165.972068 13.761368 BFGS: 43 14:16:53 -166.917379 11.816760 BFGS: 44 14:16:53 -167.732958 9.812849 BFGS: 45 14:16:53 -168.444017 7.988972 BFGS: 46 14:16:53 -169.069205 6.270292 BFGS: 47 14:16:53 -169.621681 5.138882 BFGS: 48 14:16:53 -170.113705 4.919060 BFGS: 49 14:16:53 -170.558730 4.726295 BFGS: 50 14:16:53 -170.971748 4.512604 BFGS: 51 14:16:53 -171.363135 4.405565 BFGS: 52 14:16:54 -171.749671 4.401950 BFGS: 53 14:16:54 -172.144325 4.473389 BFGS: 54 14:16:54 -172.564992 4.635819 BFGS: 55 14:16:54 -173.023912 4.809772 BFGS: 56 14:16:54 -173.529953 4.969418 BFGS: 57 14:16:54 -174.087771 5.149182 BFGS: 58 14:16:55 -174.701721 5.703130 BFGS: 59 14:16:55 -175.376004 6.655988 BFGS: 60 14:16:55 -176.111966 7.606827 BFGS: 61 14:16:55 -176.909648 8.549771 BFGS: 62 14:16:55 -177.766205 9.479996 BFGS: 63 14:16:56 -178.679340 10.378182 BFGS: 64 14:16:56 -179.646536 11.230429 BFGS: 65 14:16:56 -180.667735 12.019705 BFGS: 66 14:16:56 -181.736432 12.742822 BFGS: 67 14:16:56 -182.847746 13.382607 BFGS: 68 14:16:56 -183.995696 13.927103 BFGS: 69 14:16:57 -185.175536 14.365145 BFGS: 70 14:16:57 -186.386864 14.687540 BFGS: 71 14:16:57 -187.614599 14.889872 BFGS: 72 14:16:57 -188.852736 14.965679 BFGS: 73 14:16:58 -190.081847 14.904535 BFGS: 74 14:16:58 -191.292415 14.698977 BFGS: 75 14:16:58 -192.456652 14.336833 BFGS: 76 14:16:58 -193.550830 13.798840 BFGS: 77 14:16:58 -194.529543 13.083056 BFGS: 78 14:16:58 -195.267548 13.627396 BFGS: 79 14:16:58 -195.758681 15.635210 BFGS: 80 14:16:59 -196.065708 14.444935 BFGS: 81 14:16:59 -196.187584 9.806300 BFGS: 82 14:16:59 -196.215493 9.661244 BFGS: 83 14:16:59 -196.225923 9.569553 BFGS: 84 14:16:59 -196.229575 9.537577 BFGS: 85 14:16:59 -196.231865 9.499393 BFGS: 86 14:16:59 -196.232636 9.494888 BFGS: 87 14:16:59 -196.236999 9.480045 BFGS: 88 14:16:59 -196.246592 9.458960 BFGS: 89 14:16:59 -196.273278 9.417978 BFGS: 90 14:16:59 -196.340438 9.341753 BFGS: 91 14:16:59 -196.513776 9.185812 BFGS: 92 14:16:59 -196.946737 14.784025 BFGS: 93 14:17:00 -197.698101 20.113392 BFGS: 94 14:17:00 -198.530454 23.142183 BFGS: 95 14:17:00 -199.460955 24.848816 BFGS: 96 14:17:00 -200.552235 25.634628 BFGS: 97 14:17:01 -201.678445 25.315449 BFGS: 98 14:17:01 -202.885917 23.626834 BFGS: 99 14:17:01 -204.093536 20.083576 BFGS: 100 14:17:01 -205.127279 14.077689 BFGS: 101 14:17:01 -205.703346 5.657221 BFGS: 102 14:17:01 -205.780361 0.201870 BFGS: 103 14:17:01 -205.782963 0.315576 BFGS: 104 14:17:01 -205.783667 0.170551 BFGS: 105 14:17:02 -205.783728 0.028805 BFGS: 106 14:17:02 -205.783731 0.002315 BFGS: 107 14:17:02 -205.783731 0.000312 BFGS: 108 14:17:02 -205.783731 0.000038 BFGS: 109 14:17:02 -205.783731 0.000001 BFGS: 110 14:17:02 -205.783731 0.000000 Minimization converged after 110 steps. Maximum force component: 1.6501892448603293e-08 eV/Angstrom Maximum stress component: 2.1988528932669161e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Mo', 'Mo', 'S', 'S', 'S', 'S'] basis = [[1.19661105e-30 1.04096669e-30 2.50000000e-01] [0.00000000e+00 4.16386677e-30 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 2.14550600e-11]] cellpar = Cell([[3.5002007947293152, 7.008532925552288e-18, 6.3115952571153916e-15], [-1.7501003973646576, 3.0312628065820695, 1.5484017947475618e-14], [1.7814147035448367e-14, 6.652272608747786e-14, 6.008724239436354]]) forces = [[-1.74874199e-29 1.11591420e-29 -6.32006352e-30] [ 1.74874199e-29 -1.11591420e-29 -3.70862203e-44] [ 4.89233939e-23 1.82692823e-22 1.65018924e-08] [ 4.89233700e-23 1.82692845e-22 1.65018924e-08] [-4.89234224e-23 -1.82692825e-22 -1.65018924e-08] [-4.89233663e-23 -1.82692845e-22 -1.65018924e-08]] stress = [-1.84709820e-10 -1.84709820e-10 2.19885289e-10 -1.43214181e-24 -5.84989831e-25 -6.64639556e-26] energy per atom = -34.2972884513028 =============================================== 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.