element(s): ['Li', 'S'] AFLOW prototype label: A2B_oC12_36_2a_a Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1', 'y2', 'z2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.9622', '1.742542', '1.7053657', '0.001512833', '0.66309716', '0.66769703', '0.41711183', '0.33458444', '0.54409101'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Li', 'Li', 'S'] representative atom coordinates = [[0. 0.00151283 0.66309716] [0. 0.66769703 0.41711183] [0. 0.33458444 0.54409101]] spacegroup = 36 cell = [[3.9622, 0, 0], [0, 6.9043, 0], [0, 0, 6.757]] ========================================= Step Time Energy fmax BFGS: 0 16:43:53 -99.912359 10.2370 BFGS: 1 16:43:54 -101.446874 10.2108 BFGS: 2 16:43:54 -102.942624 10.2300 BFGS: 3 16:43:55 -104.396684 10.2425 BFGS: 4 16:43:55 -105.813113 10.2480 BFGS: 5 16:43:55 -107.196975 10.2580 BFGS: 6 16:43:55 -108.550269 10.2585 BFGS: 7 16:43:56 -109.877228 10.2376 BFGS: 8 16:43:56 -111.176433 10.2059 BFGS: 9 16:43:56 -112.446628 10.1633 BFGS: 10 16:43:57 -113.686327 10.1093 BFGS: 11 16:43:57 -114.893694 10.0452 BFGS: 12 16:43:57 -116.070142 10.0148 BFGS: 13 16:43:58 -117.203577 9.9272 BFGS: 14 16:43:58 -118.296055 9.8377 BFGS: 15 16:43:58 -119.344668 9.7402 BFGS: 16 16:43:59 -120.345723 9.6254 BFGS: 17 16:43:59 -121.298231 9.5093 BFGS: 18 16:43:59 -122.200409 9.3795 BFGS: 19 16:44:00 -123.051520 9.2493 BFGS: 20 16:44:00 -123.852543 9.1118 BFGS: 21 16:44:00 -124.604372 8.9664 BFGS: 22 16:44:01 -125.309454 8.8202 BFGS: 23 16:44:02 -125.971041 8.6762 BFGS: 24 16:44:03 -126.592987 8.5353 BFGS: 25 16:44:03 -127.178852 8.3981 BFGS: 26 16:44:03 -127.733158 8.2640 BFGS: 27 16:44:04 -128.258928 8.1370 BFGS: 28 16:44:04 -128.760271 8.0114 BFGS: 29 16:44:04 -129.241678 7.9077 BFGS: 30 16:44:05 -129.705798 7.8043 BFGS: 31 16:44:05 -130.155809 7.7017 BFGS: 32 16:44:06 -130.594395 7.6102 BFGS: 33 16:44:06 -131.024213 7.5280 BFGS: 34 16:44:06 -131.447287 7.4464 BFGS: 35 16:44:06 -131.865415 7.3725 BFGS: 36 16:44:06 -132.279967 7.3051 BFGS: 37 16:44:06 -132.692272 7.2438 BFGS: 38 16:44:06 -133.103570 7.1914 BFGS: 39 16:44:06 -133.515007 7.1458 BFGS: 40 16:44:06 -133.926734 7.0918 BFGS: 41 16:44:07 -134.339175 7.0372 BFGS: 42 16:44:07 -134.788475 7.4162 BFGS: 43 16:44:08 -135.221164 7.5512 BFGS: 44 16:44:08 -135.656462 7.5899 BFGS: 45 16:44:08 -136.101461 7.6347 BFGS: 46 16:44:08 -136.558980 7.6975 BFGS: 47 16:44:08 -137.031125 7.7821 BFGS: 48 16:44:09 -137.519631 7.8815 BFGS: 49 16:44:10 -138.026867 8.0235 BFGS: 50 16:44:10 -138.553654 8.1553 BFGS: 51 16:44:11 -139.100485 8.3031 BFGS: 52 16:44:11 -139.668111 8.4646 BFGS: 53 16:44:12 -140.256855 8.6410 BFGS: 54 16:44:12 -140.867390 8.8214 BFGS: 55 16:44:13 -141.499095 9.0056 BFGS: 56 16:44:13 -142.152548 9.2202 BFGS: 57 16:44:14 -142.825639 9.3966 BFGS: 58 16:44:14 -143.520270 9.5783 BFGS: 59 16:44:14 -144.233895 9.7491 BFGS: 60 16:44:14 -144.967527 9.9345 BFGS: 61 16:44:15 -145.715398 10.0807 BFGS: 62 16:44:15 -146.358886 10.0687 BFGS: 63 16:44:16 -147.159122 10.1418 BFGS: 64 16:44:16 -147.933723 10.2259 BFGS: 65 16:44:16 -148.654108 10.2690 BFGS: 66 16:44:17 -149.509154 10.1811 BFGS: 67 16:44:17 -150.327515 10.0402 BFGS: 68 16:44:18 -151.131993 9.8525 BFGS: 69 16:44:18 -151.922690 9.5410 BFGS: 70 16:44:18 -152.692489 9.1084 BFGS: 71 16:44:18 -153.432294 8.5603 BFGS: 72 16:44:19 -154.127359 7.8147 BFGS: 73 16:44:20 -154.763858 6.8444 BFGS: 74 16:44:20 -155.323032 5.6122 BFGS: 75 16:44:21 -155.785259 4.0898 BFGS: 76 16:44:21 -156.130973 3.0466 BFGS: 77 16:44:22 -156.345402 2.4223 BFGS: 78 16:44:22 -156.429199 1.7590 BFGS: 79 16:44:23 -156.479316 1.5555 BFGS: 80 16:44:23 -156.540023 0.9290 BFGS: 81 16:44:24 -156.556117 0.4373 BFGS: 82 16:44:24 -156.562341 0.1806 BFGS: 83 16:44:25 -156.563772 0.1321 BFGS: 84 16:44:25 -156.564818 0.1140 BFGS: 85 16:44:26 -156.565373 0.0891 BFGS: 86 16:44:27 -156.565599 0.0329 BFGS: 87 16:44:28 -156.565629 0.0093 BFGS: 88 16:44:28 -156.565633 0.0049 BFGS: 89 16:44:29 -156.565634 0.0030 BFGS: 90 16:44:30 -156.565634 0.0020 BFGS: 91 16:44:30 -156.565635 0.0018 BFGS: 92 16:44:31 -156.565635 0.0027 BFGS: 93 16:44:31 -156.565636 0.0021 BFGS: 94 16:44:32 -156.565636 0.0007 BFGS: 95 16:44:32 -156.565636 0.0001 BFGS: 96 16:44:33 -156.565636 0.0000 BFGS: 97 16:44:33 -156.565636 0.0000 BFGS: 98 16:44:34 -156.565636 0.0000 BFGS: 99 16:44:35 -156.565636 0.0000 BFGS: 100 16:44:36 -156.565636 0.0000 BFGS: 101 16:44:36 -156.565636 0.0000 BFGS: 102 16:44:37 -156.565636 0.0000 BFGS: 103 16:44:37 -156.565636 0.0000 Minimization converged after 103 steps. Maximum force component: 3.445722862260904e-09 eV/Angstrom Maximum stress component: 1.0734048861962233e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li', 'S', 'S', 'S', 'S'] basis = [[1.52814266e-36 1.00000000e+00 7.08100000e-01] [3.28010908e-35 2.45892195e-12 2.08100000e-01] [5.00000000e-01 5.00000000e-01 7.08100000e-01] [5.00000000e-01 5.00000000e-01 2.08100000e-01] [0.00000000e+00 6.66666667e-01 4.58100000e-01] [4.71226298e-36 3.33333333e-01 9.58100000e-01] [5.00000000e-01 1.66666667e-01 4.58100000e-01] [5.00000000e-01 8.33333333e-01 9.58100000e-01] [1.57516243e-36 3.33333333e-01 4.58100000e-01] [0.00000000e+00 6.66666667e-01 9.58100000e-01] [5.00000000e-01 8.33333333e-01 4.58100000e-01] [5.00000000e-01 1.66666667e-01 9.58100000e-01]] cellpar = Cell([3.783837360156267, 6.553798555495201, 4.584733147388853]) forces = [[ 0.00000000e+00 8.54500085e-10 -5.41891427e-10] [ 0.00000000e+00 -8.54500085e-10 -5.41891427e-10] [ 0.00000000e+00 8.54500085e-10 -5.41891427e-10] [ 0.00000000e+00 -8.54500085e-10 -5.41891427e-10] [ 0.00000000e+00 -3.44572286e-09 2.11671111e-09] [ 0.00000000e+00 3.44572286e-09 2.11671111e-09] [ 0.00000000e+00 -3.44572286e-09 2.11671111e-09] [ 0.00000000e+00 3.44572286e-09 2.11671111e-09] [ 0.00000000e+00 2.12668290e-09 -1.57481804e-09] [ 0.00000000e+00 -2.12668290e-09 -1.57481804e-09] [ 0.00000000e+00 2.12668290e-09 -1.57481804e-09] [ 0.00000000e+00 -2.12668290e-09 -1.57481804e-09]] stress = [-1.07340489e-10 6.85447316e-11 -9.62061699e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -13.047136335506735 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B_oC12_36_2a_a, while relaxed is A2B_hP6_194_ac_d. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.