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 15:08:50 -99.912359 10.237010 BFGS: 1 15:08:51 -101.446874 10.210758 BFGS: 2 15:08:51 -102.942624 10.229989 BFGS: 3 15:08:52 -104.396684 10.242516 BFGS: 4 15:08:52 -105.813113 10.248005 BFGS: 5 15:08:52 -107.196975 10.257973 BFGS: 6 15:08:53 -108.550269 10.258549 BFGS: 7 15:08:53 -109.877228 10.237565 BFGS: 8 15:08:53 -111.176433 10.205924 BFGS: 9 15:08:54 -112.446628 10.163268 BFGS: 10 15:08:54 -113.686327 10.109272 BFGS: 11 15:08:54 -114.893694 10.045238 BFGS: 12 15:08:55 -116.070142 10.014806 BFGS: 13 15:08:55 -117.203577 9.927230 BFGS: 14 15:08:55 -118.296055 9.837680 BFGS: 15 15:08:56 -119.344668 9.740171 BFGS: 16 15:08:56 -120.345723 9.625431 BFGS: 17 15:08:56 -121.298231 9.509280 BFGS: 18 15:08:57 -122.200409 9.379540 BFGS: 19 15:08:57 -123.051520 9.249312 BFGS: 20 15:08:58 -123.852543 9.111807 BFGS: 21 15:08:58 -124.604372 8.966430 BFGS: 22 15:08:59 -125.309454 8.820202 BFGS: 23 15:08:59 -125.971041 8.676201 BFGS: 24 15:09:00 -126.592987 8.535348 BFGS: 25 15:09:01 -127.178852 8.398139 BFGS: 26 15:09:01 -127.733158 8.263951 BFGS: 27 15:09:02 -128.258928 8.137025 BFGS: 28 15:09:02 -128.760271 8.011371 BFGS: 29 15:09:03 -129.241678 7.907654 BFGS: 30 15:09:04 -129.705798 7.804329 BFGS: 31 15:09:04 -130.155809 7.701655 BFGS: 32 15:09:05 -130.594395 7.610216 BFGS: 33 15:09:05 -131.024213 7.528007 BFGS: 34 15:09:06 -131.447287 7.446404 BFGS: 35 15:09:06 -131.865415 7.372465 BFGS: 36 15:09:07 -132.279967 7.305116 BFGS: 37 15:09:07 -132.692272 7.243812 BFGS: 38 15:09:08 -133.103570 7.191379 BFGS: 39 15:09:09 -133.515007 7.145796 BFGS: 40 15:09:09 -133.926734 7.091758 BFGS: 41 15:09:10 -134.339175 7.037218 BFGS: 42 15:09:11 -134.788475 7.416233 BFGS: 43 15:09:11 -135.221164 7.551213 BFGS: 44 15:09:12 -135.656462 7.589861 BFGS: 45 15:09:12 -136.101461 7.634689 BFGS: 46 15:09:13 -136.558980 7.697502 BFGS: 47 15:09:14 -137.031125 7.782091 BFGS: 48 15:09:14 -137.519631 7.881507 BFGS: 49 15:09:15 -138.026867 8.023502 BFGS: 50 15:09:15 -138.553654 8.155345 BFGS: 51 15:09:16 -139.100485 8.303117 BFGS: 52 15:09:17 -139.668111 8.464630 BFGS: 53 15:09:17 -140.256855 8.641022 BFGS: 54 15:09:18 -140.867390 8.821419 BFGS: 55 15:09:18 -141.499095 9.005599 BFGS: 56 15:09:19 -142.152548 9.220175 BFGS: 57 15:09:20 -142.825639 9.396579 BFGS: 58 15:09:20 -143.520270 9.578315 BFGS: 59 15:09:21 -144.233895 9.749104 BFGS: 60 15:09:21 -144.967527 9.934492 BFGS: 61 15:09:22 -145.715398 10.080684 BFGS: 62 15:09:22 -146.358886 10.068654 BFGS: 63 15:09:23 -147.159122 10.141808 BFGS: 64 15:09:23 -147.933723 10.225915 BFGS: 65 15:09:24 -148.654108 10.269029 BFGS: 66 15:09:24 -149.509154 10.181082 BFGS: 67 15:09:25 -150.327515 10.040181 BFGS: 68 15:09:25 -151.131993 9.852529 BFGS: 69 15:09:26 -151.922690 9.541044 BFGS: 70 15:09:27 -152.692489 9.108373 BFGS: 71 15:09:27 -153.432294 8.560310 BFGS: 72 15:09:28 -154.127359 7.814682 BFGS: 73 15:09:28 -154.763858 6.844421 BFGS: 74 15:09:29 -155.323032 5.612188 BFGS: 75 15:09:29 -155.785259 4.089752 BFGS: 76 15:09:30 -156.130973 3.046579 BFGS: 77 15:09:31 -156.345402 2.422304 BFGS: 78 15:09:31 -156.429199 1.758972 BFGS: 79 15:09:32 -156.479316 1.555515 BFGS: 80 15:09:32 -156.540023 0.928979 BFGS: 81 15:09:33 -156.556117 0.437329 BFGS: 82 15:09:33 -156.562341 0.180609 BFGS: 83 15:09:34 -156.563772 0.132145 BFGS: 84 15:09:34 -156.564818 0.114003 BFGS: 85 15:09:35 -156.565373 0.089140 BFGS: 86 15:09:35 -156.565599 0.032906 BFGS: 87 15:09:36 -156.565629 0.009337 BFGS: 88 15:09:36 -156.565633 0.004944 BFGS: 89 15:09:37 -156.565634 0.003034 BFGS: 90 15:09:37 -156.565634 0.001988 BFGS: 91 15:09:38 -156.565635 0.001782 BFGS: 92 15:09:38 -156.565635 0.002714 BFGS: 93 15:09:39 -156.565636 0.002100 BFGS: 94 15:09:39 -156.565636 0.000727 BFGS: 95 15:09:40 -156.565636 0.000101 BFGS: 96 15:09:40 -156.565636 0.000019 BFGS: 97 15:09:41 -156.565636 0.000006 BFGS: 98 15:09:41 -156.565636 0.000001 BFGS: 99 15:09:42 -156.565636 0.000000 BFGS: 100 15:09:42 -156.565636 0.000000 BFGS: 101 15:09:43 -156.565636 0.000000 BFGS: 102 15:09:43 -156.565636 0.000000 BFGS: 103 15:09:43 -156.565636 0.000000 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.