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 15:43:30 -105.766929 12.001379 BFGS: 1 15:43:30 -107.473232 12.050023 BFGS: 2 15:43:30 -109.174316 12.093698 BFGS: 3 15:43:30 -110.863759 12.151323 BFGS: 4 15:43:30 -112.530283 12.196494 BFGS: 5 15:43:30 -114.156752 12.244245 BFGS: 6 15:43:30 -115.725778 12.299495 BFGS: 7 15:43:30 -117.220483 12.362669 BFGS: 8 15:43:30 -118.671208 12.424408 BFGS: 9 15:43:31 -120.119875 12.471641 BFGS: 10 15:43:31 -121.784273 12.429923 BFGS: 11 15:43:31 -123.257921 12.434688 BFGS: 12 15:43:31 -124.710139 12.431052 BFGS: 13 15:43:31 -126.133937 12.409919 BFGS: 14 15:43:31 -127.525233 12.382681 BFGS: 15 15:43:31 -128.878600 12.338923 BFGS: 16 15:43:31 -130.193163 12.296261 BFGS: 17 15:43:31 -131.462952 12.225833 BFGS: 18 15:43:31 -132.689230 12.142651 BFGS: 19 15:43:32 -133.872646 12.045255 BFGS: 20 15:43:32 -135.013209 11.929453 BFGS: 21 15:43:32 -136.110535 11.804331 BFGS: 22 15:43:32 -137.165470 11.653688 BFGS: 23 15:43:32 -138.178525 11.480915 BFGS: 24 15:43:32 -139.150148 11.291409 BFGS: 25 15:43:32 -140.079772 11.072799 BFGS: 26 15:43:32 -140.968175 10.843343 BFGS: 27 15:43:33 -141.812326 10.568943 BFGS: 28 15:43:33 -142.614421 10.297196 BFGS: 29 15:43:33 -143.367243 9.939833 BFGS: 30 15:43:33 -144.079825 9.616849 BFGS: 31 15:43:34 -144.739749 9.217116 BFGS: 32 15:43:34 -145.350855 8.835399 BFGS: 33 15:43:34 -145.909882 8.403450 BFGS: 34 15:43:35 -146.420592 7.972787 BFGS: 35 15:43:35 -146.884917 7.534466 BFGS: 36 15:43:35 -147.309733 7.120691 BFGS: 37 15:43:35 -147.702012 6.725178 BFGS: 38 15:43:36 -148.070570 6.381968 BFGS: 39 15:43:36 -148.422024 6.067641 BFGS: 40 15:43:36 -148.763502 5.802384 BFGS: 41 15:43:37 -149.099611 5.568231 BFGS: 42 15:43:37 -149.433357 5.360614 BFGS: 43 15:43:37 -149.767048 5.186099 BFGS: 44 15:43:37 -150.101266 5.127038 BFGS: 45 15:43:37 -150.436706 5.270601 BFGS: 46 15:43:37 -150.772869 5.408438 BFGS: 47 15:43:38 -151.110349 5.538898 BFGS: 48 15:43:38 -151.448203 5.659507 BFGS: 49 15:43:38 -151.786704 5.770292 BFGS: 50 15:43:38 -152.126708 5.944993 BFGS: 51 15:43:39 -152.468908 6.447098 BFGS: 52 15:43:39 -152.812607 6.956576 BFGS: 53 15:43:39 -153.159021 7.473194 BFGS: 54 15:43:40 -153.509008 7.991047 BFGS: 55 15:43:40 -153.862952 8.520427 BFGS: 56 15:43:40 -154.220680 9.043385 BFGS: 57 15:43:41 -154.580700 9.567585 BFGS: 58 15:43:41 -154.942343 10.088850 BFGS: 59 15:43:41 -155.302707 10.609439 BFGS: 60 15:43:41 -155.658172 11.124567 BFGS: 61 15:43:42 -156.002397 11.636388 BFGS: 62 15:43:42 -156.328795 12.135391 BFGS: 63 15:43:42 -156.629012 12.622874 BFGS: 64 15:43:43 -156.897365 13.091531 BFGS: 65 15:43:43 -157.126009 13.550347 BFGS: 66 15:43:43 -157.324112 13.948258 BFGS: 67 15:43:44 -157.522817 14.313965 BFGS: 68 15:43:44 -157.787708 14.373742 BFGS: 69 15:43:44 -158.308200 14.029302 BFGS: 70 15:43:45 -159.012213 13.194849 BFGS: 71 15:43:45 -159.727802 11.819924 BFGS: 72 15:43:45 -160.365510 10.297267 BFGS: 73 15:43:46 -160.935497 8.619123 BFGS: 74 15:43:46 -161.445961 6.958330 BFGS: 75 15:43:46 -161.881258 5.310879 BFGS: 76 15:43:47 -162.241498 3.761132 BFGS: 77 15:43:47 -162.520318 2.319361 BFGS: 78 15:43:48 -162.724754 2.829841 BFGS: 79 15:43:48 -162.864662 3.357111 BFGS: 80 15:43:48 -162.950496 3.716374 BFGS: 81 15:43:48 -162.993180 3.877121 BFGS: 82 15:43:48 -163.019087 3.994307 BFGS: 83 15:43:48 -163.031912 4.035278 BFGS: 84 15:43:48 -163.044895 4.090700 BFGS: 85 15:43:48 -163.050479 4.125635 BFGS: 86 15:43:48 -163.056263 4.197495 BFGS: 87 15:43:49 -163.058866 4.259212 BFGS: 88 15:43:50 -163.060692 4.332849 BFGS: 89 15:43:50 -163.061605 4.386823 BFGS: 90 15:43:51 -163.062133 4.436839 BFGS: 91 15:43:51 -163.062396 4.471303 BFGS: 92 15:43:51 -163.062583 4.511557 BFGS: 93 15:43:51 -163.062674 4.533841 BFGS: 94 15:43:52 -163.062747 4.556004 BFGS: 95 15:43:52 -163.062774 4.561581 BFGS: 96 15:43:52 -163.062788 4.564777 BFGS: 97 15:43:52 -163.062791 4.564392 BFGS: 98 15:43:52 -163.062800 4.562406 BFGS: 99 15:43:53 -163.062809 4.561232 BFGS: 100 15:43:53 -163.062845 4.558203 BFGS: 101 15:43:53 -163.062926 4.554304 BFGS: 102 15:43:54 -163.063150 4.547828 BFGS: 103 15:43:54 -163.063723 4.537939 BFGS: 104 15:43:54 -163.065238 4.522148 BFGS: 105 15:43:55 -163.069193 4.497072 BFGS: 106 15:43:55 -163.079578 4.456427 BFGS: 107 15:43:55 -163.106775 4.387940 BFGS: 108 15:43:56 -163.177557 4.259640 BFGS: 109 15:43:56 -163.334662 4.016364 BFGS: 110 15:43:56 -163.500721 3.788839 BFGS: 111 15:43:56 -163.682675 3.551770 BFGS: 112 15:43:57 -163.876852 3.298092 BFGS: 113 15:43:57 -164.078094 3.083227 BFGS: 114 15:43:57 -164.282619 3.134053 BFGS: 115 15:43:58 -164.486186 3.104657 BFGS: 116 15:43:58 -164.685837 2.998911 BFGS: 117 15:43:59 -164.875727 2.820374 BFGS: 118 15:43:59 -165.053701 2.556601 BFGS: 119 15:43:59 -165.212744 2.230973 BFGS: 120 15:44:00 -165.350051 1.830131 BFGS: 121 15:44:00 -165.459695 1.406255 BFGS: 122 15:44:01 -165.540134 0.914474 BFGS: 123 15:44:01 -165.586577 0.513677 BFGS: 124 15:44:01 -165.597055 0.296235 BFGS: 125 15:44:02 -165.603975 0.088588 BFGS: 126 15:44:02 -165.604854 0.038815 BFGS: 127 15:44:02 -165.604928 0.024092 BFGS: 128 15:44:03 -165.604951 0.009688 BFGS: 129 15:44:03 -165.604955 0.004689 BFGS: 130 15:44:04 -165.604957 0.002279 BFGS: 131 15:44:04 -165.604958 0.000479 BFGS: 132 15:44:04 -165.604958 0.000351 BFGS: 133 15:44:05 -165.604958 0.000109 BFGS: 134 15:44:05 -165.604958 0.000017 BFGS: 135 15:44:06 -165.604958 0.000008 BFGS: 136 15:44:06 -165.604958 0.000001 BFGS: 137 15:44:06 -165.604958 0.000000 BFGS: 138 15:44:07 -165.604958 0.000000 BFGS: 139 15:44:07 -165.604958 0.000000 BFGS: 140 15:44:07 -165.604958 0.000000 Minimization converged after 140 steps. Maximum force component: 3.9217963654044554e-09 eV/Angstrom Maximum stress component: 2.664106346037193e-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, -3.940084573792402e-35, 0.0], [2.315696506125937e-35, 3.2839839571986, 0.0], [0.0, 0.0, 7.074663478315211]]) forces = [[-4.31773196e-10 1.03624262e-29 -3.25293167e-09] [ 4.31773196e-10 -1.03624262e-29 -3.25293167e-09] [ 4.31773196e-10 1.03624262e-29 3.25293167e-09] [-4.31773196e-10 -2.07248525e-29 3.25293167e-09] [-9.23374184e-11 -5.18121311e-30 1.75274221e-09] [ 9.23374184e-11 -5.18121311e-30 1.75274221e-09] [ 9.23374184e-11 1.03624262e-29 -1.75274221e-09] [-9.23374184e-11 -2.07248525e-29 -1.75274221e-09] [-2.86443676e-10 -2.59060656e-30 3.92179637e-09] [ 2.86443676e-10 -2.38581120e-45 3.92179637e-09] [ 2.86443676e-10 2.59060656e-30 -3.92179637e-09] [-2.86443676e-10 2.38581120e-45 -3.92179637e-09]] stress = [ 1.03142132e-10 1.41076610e-10 2.66410635e-10 0.00000000e+00 0.00000000e+00 -2.43585085e-46] energy per atom = -13.800413126942578 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0