element(s): ['Li', 'S'] AFLOW prototype label: A2B_oP12_62_2c_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.3145', '0.60380078', '1.1510808', '0.022049473', '0.66572424', '0.6414903', '0.42817193', '0.2549112', '0.38923925'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Li', 'Li', 'S'] representative atom coordinates = [[0.02204947 0.25 0.66572424] [0.6414903 0.25 0.42817193] [0.2549112 0.25 0.38923925]] spacegroup = 62 cell = [[6.3145, 0, 0], [0, 3.8127, 0], [0, 0, 7.2685]] ========================================= Step Time Energy fmax BFGS: 0 15:48:13 -105.766929 12.0014 BFGS: 1 15:48:13 -107.473232 12.0500 BFGS: 2 15:48:13 -109.174316 12.0937 BFGS: 3 15:48:13 -110.863759 12.1513 BFGS: 4 15:48:13 -112.530283 12.1965 BFGS: 5 15:48:13 -114.156752 12.2442 BFGS: 6 15:48:13 -115.725778 12.2995 BFGS: 7 15:48:13 -117.220483 12.3627 BFGS: 8 15:48:13 -118.671208 12.4244 BFGS: 9 15:48:14 -120.119875 12.4716 BFGS: 10 15:48:14 -121.784273 12.4299 BFGS: 11 15:48:14 -123.257921 12.4347 BFGS: 12 15:48:14 -124.710139 12.4311 BFGS: 13 15:48:14 -126.133937 12.4099 BFGS: 14 15:48:14 -127.525233 12.3827 BFGS: 15 15:48:14 -128.878600 12.3389 BFGS: 16 15:48:14 -130.193163 12.2963 BFGS: 17 15:48:14 -131.462952 12.2258 BFGS: 18 15:48:14 -132.689230 12.1427 BFGS: 19 15:48:14 -133.872646 12.0453 BFGS: 20 15:48:14 -135.013209 11.9295 BFGS: 21 15:48:15 -136.110535 11.8043 BFGS: 22 15:48:16 -137.165470 11.6537 BFGS: 23 15:48:16 -138.178525 11.4809 BFGS: 24 15:48:16 -139.150148 11.2914 BFGS: 25 15:48:17 -140.079772 11.0728 BFGS: 26 15:48:17 -140.968175 10.8433 BFGS: 27 15:48:17 -141.812326 10.5689 BFGS: 28 15:48:17 -142.614421 10.2972 BFGS: 29 15:48:18 -143.367243 9.9398 BFGS: 30 15:48:18 -144.079825 9.6168 BFGS: 31 15:48:18 -144.739749 9.2171 BFGS: 32 15:48:19 -145.350855 8.8354 BFGS: 33 15:48:19 -145.909882 8.4035 BFGS: 34 15:48:19 -146.420592 7.9728 BFGS: 35 15:48:19 -146.884917 7.5345 BFGS: 36 15:48:20 -147.309733 7.1207 BFGS: 37 15:48:20 -147.702012 6.7252 BFGS: 38 15:48:20 -148.070570 6.3820 BFGS: 39 15:48:21 -148.422024 6.0676 BFGS: 40 15:48:21 -148.763502 5.8024 BFGS: 41 15:48:22 -149.099611 5.5682 BFGS: 42 15:48:22 -149.433357 5.3606 BFGS: 43 15:48:23 -149.767048 5.1861 BFGS: 44 15:48:23 -150.101266 5.1270 BFGS: 45 15:48:24 -150.436706 5.2706 BFGS: 46 15:48:24 -150.772869 5.4084 BFGS: 47 15:48:25 -151.110349 5.5389 BFGS: 48 15:48:25 -151.448203 5.6595 BFGS: 49 15:48:26 -151.786704 5.7703 BFGS: 50 15:48:26 -152.126708 5.9450 BFGS: 51 15:48:27 -152.468908 6.4471 BFGS: 52 15:48:27 -152.812607 6.9566 BFGS: 53 15:48:28 -153.159021 7.4732 BFGS: 54 15:48:28 -153.509008 7.9910 BFGS: 55 15:48:28 -153.862952 8.5204 BFGS: 56 15:48:29 -154.220680 9.0434 BFGS: 57 15:48:29 -154.580700 9.5676 BFGS: 58 15:48:29 -154.942343 10.0889 BFGS: 59 15:48:30 -155.302707 10.6094 BFGS: 60 15:48:30 -155.658172 11.1246 BFGS: 61 15:48:31 -156.002397 11.6364 BFGS: 62 15:48:31 -156.328795 12.1354 BFGS: 63 15:48:31 -156.629012 12.6229 BFGS: 64 15:48:32 -156.897365 13.0915 BFGS: 65 15:48:32 -157.126009 13.5503 BFGS: 66 15:48:33 -157.324112 13.9483 BFGS: 67 15:48:33 -157.522817 14.3140 BFGS: 68 15:48:34 -157.787708 14.3737 BFGS: 69 15:48:34 -158.308200 14.0293 BFGS: 70 15:48:34 -159.012213 13.1948 BFGS: 71 15:48:35 -159.727802 11.8199 BFGS: 72 15:48:35 -160.365510 10.2973 BFGS: 73 15:48:35 -160.935497 8.6191 BFGS: 74 15:48:36 -161.445961 6.9583 BFGS: 75 15:48:36 -161.881258 5.3109 BFGS: 76 15:48:36 -162.241498 3.7611 BFGS: 77 15:48:37 -162.520318 2.3194 BFGS: 78 15:48:37 -162.724754 2.8298 BFGS: 79 15:48:37 -162.864662 3.3571 BFGS: 80 15:48:37 -162.950496 3.7164 BFGS: 81 15:48:38 -162.993180 3.8771 BFGS: 82 15:48:38 -163.019087 3.9943 BFGS: 83 15:48:39 -163.031912 4.0353 BFGS: 84 15:48:39 -163.044895 4.0907 BFGS: 85 15:48:40 -163.050479 4.1256 BFGS: 86 15:48:40 -163.056263 4.1975 BFGS: 87 15:48:41 -163.058866 4.2592 BFGS: 88 15:48:41 -163.060692 4.3328 BFGS: 89 15:48:41 -163.061605 4.3868 BFGS: 90 15:48:41 -163.062133 4.4368 BFGS: 91 15:48:41 -163.062396 4.4713 BFGS: 92 15:48:41 -163.062583 4.5116 BFGS: 93 15:48:41 -163.062674 4.5338 BFGS: 94 15:48:41 -163.062747 4.5560 BFGS: 95 15:48:41 -163.062774 4.5616 BFGS: 96 15:48:42 -163.062788 4.5648 BFGS: 97 15:48:42 -163.062791 4.5644 BFGS: 98 15:48:42 -163.062800 4.5624 BFGS: 99 15:48:42 -163.062809 4.5612 BFGS: 100 15:48:43 -163.062845 4.5582 BFGS: 101 15:48:43 -163.062926 4.5543 BFGS: 102 15:48:44 -163.063150 4.5478 BFGS: 103 15:48:44 -163.063723 4.5379 BFGS: 104 15:48:44 -163.065238 4.5221 BFGS: 105 15:48:45 -163.069193 4.4971 BFGS: 106 15:48:46 -163.079578 4.4564 BFGS: 107 15:48:46 -163.106775 4.3879 BFGS: 108 15:48:46 -163.177557 4.2596 BFGS: 109 15:48:47 -163.334662 4.0164 BFGS: 110 15:48:47 -163.500721 3.7888 BFGS: 111 15:48:48 -163.682675 3.5518 BFGS: 112 15:48:48 -163.876852 3.2981 BFGS: 113 15:48:48 -164.078094 3.0832 BFGS: 114 15:48:48 -164.282619 3.1341 BFGS: 115 15:48:48 -164.486186 3.1047 BFGS: 116 15:48:48 -164.685837 2.9989 BFGS: 117 15:48:48 -164.875727 2.8204 BFGS: 118 15:48:48 -165.053701 2.5566 BFGS: 119 15:48:48 -165.212744 2.2310 BFGS: 120 15:48:48 -165.350051 1.8301 BFGS: 121 15:48:48 -165.459695 1.4063 BFGS: 122 15:48:48 -165.540134 0.9145 BFGS: 123 15:48:49 -165.586577 0.5137 BFGS: 124 15:48:49 -165.597055 0.2962 BFGS: 125 15:48:49 -165.603975 0.0886 BFGS: 126 15:48:49 -165.604854 0.0388 BFGS: 127 15:48:49 -165.604928 0.0241 BFGS: 128 15:48:49 -165.604951 0.0097 BFGS: 129 15:48:49 -165.604955 0.0047 BFGS: 130 15:48:49 -165.604957 0.0023 BFGS: 131 15:48:49 -165.604958 0.0005 BFGS: 132 15:48:49 -165.604958 0.0004 BFGS: 133 15:48:49 -165.604958 0.0001 BFGS: 134 15:48:49 -165.604958 0.0000 BFGS: 135 15:48:49 -165.604958 0.0000 BFGS: 136 15:48:50 -165.604958 0.0000 BFGS: 137 15:48:50 -165.604958 0.0000 BFGS: 138 15:48:50 -165.604958 0.0000 BFGS: 139 15:48:50 -165.604958 0.0000 BFGS: 140 15:48:50 -165.604958 0.0000 Minimization converged after 140 steps. Maximum force component: 3.921853475612861e-09 eV/Angstrom Maximum stress component: 2.664094925427663e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'S', 'S', 'S', 'S'] basis = [[0.11975896 0.25 0.74694318] [0.38024104 0.75 0.24694318] [0.88024104 0.75 0.25305682] [0.61975896 0.25 0.75305682] [0.63217117 0.25 0.41865571] [0.86782883 0.75 0.91865571] [0.36782883 0.75 0.58134429] [0.13217117 0.25 0.08134429] [0.1151981 0.25 0.42369333] [0.3848019 0.75 0.92369333] [0.8848019 0.75 0.57630667] [0.6151981 0.25 0.07630667]] cellpar = Cell([[4.7305181065894235, 5.541002797147264e-36, 0.0], [-2.644240141635191e-35, 3.2839839571985987, 0.0], [0.0, 0.0, 7.074663478315212]]) forces = [[-4.31758767e-10 -5.05732455e-46 -3.25294896e-09] [ 4.31758767e-10 5.05732455e-46 -3.25294896e-09] [ 4.31758767e-10 5.05732455e-46 3.25294896e-09] [-4.31758767e-10 -5.05732455e-46 3.25294896e-09] [-9.23373754e-11 -1.08157636e-46 1.75275753e-09] [ 9.23373754e-11 1.08157636e-46 1.75275753e-09] [ 9.23373754e-11 1.08157636e-46 -1.75275753e-09] [-9.23373754e-11 -1.08157636e-46 -1.75275753e-09] [-2.86401383e-10 -3.35470837e-46 3.92185348e-09] [ 2.86401383e-10 2.59060656e-30 3.92185348e-09] [ 2.86401383e-10 3.35470837e-46 -3.92185348e-09] [-2.86401383e-10 -2.59060656e-30 -3.92185348e-09]] stress = [1.03136721e-10 1.41071592e-10 2.66409493e-10 0.00000000e+00 0.00000000e+00 1.26949416e-32] energy per atom = -13.800413126942587 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0