element(s): ['Cs', 'I', 'Li'] AFLOW prototype label: A2B5C3_mC20_12_i_a2i_ci Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['21.5001', '0.22190129', '0.73596867', '149.9057', '0.54497809', '0.86045202', '0.66291085', '0.76388394', '0.84146861', '0.47707119', '0.25779573', '0.30712786'] model name: Sim_LAMMPS_EIM_Zhou_2010_BrClCsFIKLiNaRb__SM_259779394709_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cs', 'I', 'I', 'I', 'Li', 'Li'] representative atom coordinates = [[0.54497809 0. 0.86045202] [0. 0. 0. ] [0.66291085 0. 0.76388394] [0.84146861 0. 0.47707119] [0. 0. 0.5 ] [0.25779573 0. 0.30712786]] spacegroup = 12 cell = [[21.5001, 0, 0], [0, 4.7709, 0], [-13.69042638438, 0, 7.9342430624404]] ========================================= Step Time Energy fmax BFGS: 0 13:06:12 -38.363916 15.107394 BFGS: 1 13:06:12 -42.180301 8.386994 BFGS: 2 13:06:12 -44.621307 6.004556 BFGS: 3 13:06:13 -46.504231 4.329383 BFGS: 4 13:06:13 -47.711113 2.769931 BFGS: 5 13:06:14 -48.493846 1.574182 BFGS: 6 13:06:14 -48.924654 0.772788 BFGS: 7 13:06:14 -49.108077 0.717245 BFGS: 8 13:06:14 -49.174678 0.820282 BFGS: 9 13:06:14 -49.269612 0.888971 BFGS: 10 13:06:14 -49.342517 0.832874 BFGS: 11 13:06:14 -49.404505 0.683696 BFGS: 12 13:06:14 -49.456313 0.524872 BFGS: 13 13:06:14 -49.506689 0.591060 BFGS: 14 13:06:15 -49.559131 0.637021 BFGS: 15 13:06:15 -49.613358 0.645429 BFGS: 16 13:06:15 -49.667456 0.623824 BFGS: 17 13:06:15 -49.719786 0.636951 BFGS: 18 13:06:15 -49.769362 0.635790 BFGS: 19 13:06:15 -49.814505 0.618898 BFGS: 20 13:06:16 -49.854280 0.586374 BFGS: 21 13:06:16 -49.888615 0.538063 BFGS: 22 13:06:16 -49.919414 0.471942 BFGS: 23 13:06:16 -49.946244 0.411613 BFGS: 24 13:06:16 -49.977071 0.364114 BFGS: 25 13:06:16 -50.009325 0.340183 BFGS: 26 13:06:17 -50.041618 0.334102 BFGS: 27 13:06:18 -50.071079 0.343130 BFGS: 28 13:06:18 -50.096850 0.353761 BFGS: 29 13:06:18 -50.120030 0.355162 BFGS: 30 13:06:18 -50.141997 0.354620 BFGS: 31 13:06:18 -50.163632 0.368952 BFGS: 32 13:06:18 -50.185266 0.377808 BFGS: 33 13:06:19 -50.207085 0.383785 BFGS: 34 13:06:19 -50.228866 0.383946 BFGS: 35 13:06:19 -50.250844 0.380774 BFGS: 36 13:06:19 -50.272618 0.374085 BFGS: 37 13:06:19 -50.294108 0.364052 BFGS: 38 13:06:19 -50.315043 0.351088 BFGS: 39 13:06:20 -50.335289 0.333289 BFGS: 40 13:06:20 -50.354362 0.314765 BFGS: 41 13:06:20 -50.372632 0.292283 BFGS: 42 13:06:20 -50.389407 0.270940 BFGS: 43 13:06:21 -50.404866 0.240033 BFGS: 44 13:06:21 -50.418243 0.206899 BFGS: 45 13:06:21 -50.429329 0.169531 BFGS: 46 13:06:21 -50.437756 0.126990 BFGS: 47 13:06:22 -50.443214 0.153336 BFGS: 48 13:06:22 -50.445397 0.173305 BFGS: 49 13:06:22 -50.448151 0.186204 BFGS: 50 13:06:23 -50.452192 0.190952 BFGS: 51 13:06:23 -50.455863 0.181995 BFGS: 52 13:06:23 -50.460157 0.164850 BFGS: 53 13:06:23 -50.465188 0.145206 BFGS: 54 13:06:24 -50.471151 0.128355 BFGS: 55 13:06:24 -50.476158 0.129370 BFGS: 56 13:06:24 -50.479443 0.122559 BFGS: 57 13:06:24 -50.481976 0.114547 BFGS: 58 13:06:24 -50.485792 0.104245 BFGS: 59 13:06:24 -50.491459 0.107887 BFGS: 60 13:06:24 -50.496811 0.123430 BFGS: 61 13:06:24 -50.499794 0.080071 BFGS: 62 13:06:25 -50.500422 0.031184 BFGS: 63 13:06:25 -50.500532 0.025745 BFGS: 64 13:06:25 -50.500594 0.025938 BFGS: 65 13:06:25 -50.500654 0.023873 BFGS: 66 13:06:25 -50.500704 0.018966 BFGS: 67 13:06:26 -50.500748 0.012213 BFGS: 68 13:06:26 -50.500785 0.007525 BFGS: 69 13:06:26 -50.500805 0.007445 BFGS: 70 13:06:26 -50.500812 0.006163 BFGS: 71 13:06:26 -50.500814 0.005131 BFGS: 72 13:06:27 -50.500816 0.004431 BFGS: 73 13:06:27 -50.500819 0.004088 BFGS: 74 13:06:27 -50.500823 0.006974 BFGS: 75 13:06:28 -50.500829 0.009442 BFGS: 76 13:06:28 -50.500836 0.010141 BFGS: 77 13:06:28 -50.500845 0.009063 BFGS: 78 13:06:28 -50.500853 0.006105 BFGS: 79 13:06:28 -50.500857 0.002524 BFGS: 80 13:06:28 -50.500858 0.000694 BFGS: 81 13:06:29 -50.500858 0.000197 BFGS: 82 13:06:29 -50.500858 0.000033 BFGS: 83 13:06:29 -50.500858 0.000005 BFGS: 84 13:06:29 -50.500858 0.000002 BFGS: 85 13:06:29 -50.500858 0.000000 BFGS: 86 13:06:30 -50.500858 0.000000 BFGS: 87 13:06:30 -50.500858 0.000000 Minimization converged after 87 steps. Maximum force component: 6.175512948500607e-09 eV/Angstrom Maximum stress component: 6.943039082719499e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cs', 'Cs', 'Cs', 'Cs', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'I', 'Li', 'Li', 'Li', 'Li', 'Li', 'Li'] basis = [[5.82312683e-01 0.00000000e+00 9.16490432e-01] [4.17687317e-01 2.91697248e-34 8.35095679e-02] [8.23126833e-02 5.00000000e-01 9.16490432e-01] [9.17687317e-01 5.00000000e-01 8.35095679e-02] [1.23931296e-16 1.68742111e-50 0.00000000e+00] [5.00000000e-01 5.00000000e-01 1.00000000e+00] [6.56371399e-01 0.00000000e+00 7.64648382e-01] [3.43628601e-01 0.00000000e+00 2.35351618e-01] [1.56371399e-01 5.00000000e-01 7.64648382e-01] [8.43628601e-01 5.00000000e-01 2.35351618e-01] [8.64702422e-01 0.00000000e+00 5.30493208e-01] [1.35297578e-01 0.00000000e+00 4.69506792e-01] [3.64702422e-01 5.00000000e-01 5.30493208e-01] [6.35297578e-01 5.00000000e-01 4.69506792e-01] [1.58177612e-16 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.57094519e-01 0.00000000e+00 3.06414000e-01] [7.42905481e-01 0.00000000e+00 6.93586000e-01] [7.57094519e-01 5.00000000e-01 3.06414000e-01] [2.42905481e-01 5.00000000e-01 6.93586000e-01]] cellpar = Cell([[22.46028144054619, -1.4184180422654183e-18, 1.6028208731778482], [1.5012304421575034e-18, 4.621747277401426, 1.1624856597373178e-17], [-13.691200964486274, 1.9729252965317926e-17, 6.785752084660734]]) forces = [[ 1.29732405e-10 -3.98635371e-28 -1.51409306e-10] [-1.29732405e-10 3.98636097e-28 1.51409306e-10] [ 1.29732405e-10 -3.98635207e-28 -1.51409306e-10] [-1.29732405e-10 3.98636097e-28 1.51409306e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.36213271e-09 2.93435211e-27 1.43743825e-09] [-2.36213271e-09 -2.93435211e-27 -1.43743825e-09] [ 2.36213271e-09 2.93435304e-27 1.43743825e-09] [-2.36213271e-09 -2.93435211e-27 -1.43743825e-09] [-2.47561200e-09 1.73587963e-27 4.73314384e-10] [ 2.47561200e-09 -1.73587963e-27 -4.73314384e-10] [-2.47561200e-09 1.73587924e-27 4.73314384e-10] [ 2.47561200e-09 -1.73587963e-27 -4.73314384e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 6.17551295e-09 1.25896557e-27 1.11924798e-09] [-6.17551295e-09 -1.25896557e-27 -1.11924798e-09] [ 6.17551295e-09 1.25896557e-27 1.11924798e-09] [-6.17551295e-09 -1.25896557e-27 -1.11924798e-09]] stress = [ 1.32151963e-11 6.26028519e-11 -6.94303908e-11 7.06091742e-30 -2.03827621e-11 -3.68335872e-30] energy per atom = -2.5250429096587816 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0