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_000 ==== 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 13:25:09 -38.363916 15.1074 BFGS: 1 13:25:09 -42.180301 8.3870 BFGS: 2 13:25:09 -44.621307 6.0046 BFGS: 3 13:25:09 -46.504231 4.3294 BFGS: 4 13:25:10 -47.711113 2.7699 BFGS: 5 13:25:10 -48.493846 1.5742 BFGS: 6 13:25:10 -48.924654 0.7728 BFGS: 7 13:25:10 -49.108077 0.7172 BFGS: 8 13:25:10 -49.174678 0.8203 BFGS: 9 13:25:11 -49.269612 0.8890 BFGS: 10 13:25:11 -49.342517 0.8329 BFGS: 11 13:25:11 -49.404505 0.6837 BFGS: 12 13:25:11 -49.456313 0.5249 BFGS: 13 13:25:11 -49.506689 0.5911 BFGS: 14 13:25:11 -49.559131 0.6370 BFGS: 15 13:25:12 -49.613358 0.6454 BFGS: 16 13:25:12 -49.667456 0.6238 BFGS: 17 13:25:12 -49.719786 0.6370 BFGS: 18 13:25:12 -49.769362 0.6358 BFGS: 19 13:25:12 -49.814505 0.6189 BFGS: 20 13:25:12 -49.854280 0.5864 BFGS: 21 13:25:13 -49.888615 0.5381 BFGS: 22 13:25:13 -49.919414 0.4719 BFGS: 23 13:25:13 -49.946244 0.4116 BFGS: 24 13:25:13 -49.977071 0.3641 BFGS: 25 13:25:13 -50.009325 0.3402 BFGS: 26 13:25:14 -50.041618 0.3341 BFGS: 27 13:25:14 -50.071079 0.3431 BFGS: 28 13:25:14 -50.096850 0.3538 BFGS: 29 13:25:15 -50.120030 0.3552 BFGS: 30 13:25:15 -50.141997 0.3546 BFGS: 31 13:25:15 -50.163632 0.3690 BFGS: 32 13:25:16 -50.185266 0.3778 BFGS: 33 13:25:16 -50.207085 0.3838 BFGS: 34 13:25:16 -50.228866 0.3839 BFGS: 35 13:25:16 -50.250844 0.3808 BFGS: 36 13:25:16 -50.272618 0.3741 BFGS: 37 13:25:17 -50.294108 0.3641 BFGS: 38 13:25:17 -50.315043 0.3511 BFGS: 39 13:25:17 -50.335289 0.3333 BFGS: 40 13:25:17 -50.354362 0.3148 BFGS: 41 13:25:17 -50.372632 0.2923 BFGS: 42 13:25:17 -50.389407 0.2709 BFGS: 43 13:25:17 -50.404866 0.2400 BFGS: 44 13:25:17 -50.418243 0.2069 BFGS: 45 13:25:17 -50.429329 0.1695 BFGS: 46 13:25:17 -50.437756 0.1270 BFGS: 47 13:25:18 -50.443214 0.1533 BFGS: 48 13:25:18 -50.445397 0.1733 BFGS: 49 13:25:18 -50.448151 0.1862 BFGS: 50 13:25:18 -50.452192 0.1910 BFGS: 51 13:25:18 -50.455863 0.1820 BFGS: 52 13:25:19 -50.460157 0.1648 BFGS: 53 13:25:19 -50.465188 0.1452 BFGS: 54 13:25:19 -50.471151 0.1284 BFGS: 55 13:25:19 -50.476158 0.1294 BFGS: 56 13:25:19 -50.479443 0.1226 BFGS: 57 13:25:19 -50.481976 0.1145 BFGS: 58 13:25:19 -50.485792 0.1042 BFGS: 59 13:25:19 -50.491459 0.1079 BFGS: 60 13:25:19 -50.496811 0.1234 BFGS: 61 13:25:19 -50.499794 0.0801 BFGS: 62 13:25:20 -50.500422 0.0312 BFGS: 63 13:25:20 -50.500532 0.0257 BFGS: 64 13:25:20 -50.500594 0.0259 BFGS: 65 13:25:20 -50.500654 0.0239 BFGS: 66 13:25:20 -50.500704 0.0190 BFGS: 67 13:25:20 -50.500748 0.0122 BFGS: 68 13:25:20 -50.500785 0.0075 BFGS: 69 13:25:20 -50.500805 0.0074 BFGS: 70 13:25:20 -50.500812 0.0062 BFGS: 71 13:25:20 -50.500814 0.0051 BFGS: 72 13:25:20 -50.500816 0.0044 BFGS: 73 13:25:20 -50.500819 0.0041 BFGS: 74 13:25:21 -50.500823 0.0070 BFGS: 75 13:25:21 -50.500829 0.0094 BFGS: 76 13:25:21 -50.500836 0.0101 BFGS: 77 13:25:21 -50.500845 0.0091 BFGS: 78 13:25:21 -50.500853 0.0061 BFGS: 79 13:25:21 -50.500857 0.0025 BFGS: 80 13:25:21 -50.500858 0.0007 BFGS: 81 13:25:21 -50.500858 0.0002 BFGS: 82 13:25:22 -50.500858 0.0000 BFGS: 83 13:25:22 -50.500858 0.0000 BFGS: 84 13:25:22 -50.500858 0.0000 BFGS: 85 13:25:22 -50.500858 0.0000 BFGS: 86 13:25:22 -50.500858 0.0000 BFGS: 87 13:25:22 -50.500858 0.0000 Minimization converged after 87 steps. Maximum force component: 6.175418202545653e-09 eV/Angstrom Maximum stress component: 6.943257330367003e-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 2.75028834e-33 8.35095679e-02] [8.23126833e-02 5.00000000e-01 9.16490432e-01] [9.17687317e-01 5.00000000e-01 8.35095679e-02] [1.23931296e-16 2.89131508e-49 0.00000000e+00] [5.00000000e-01 5.00000000e-01 1.00000000e+00] [6.56371399e-01 7.50078637e-34 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 1.00010485e-33 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] [7.11799253e-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 5.00052425e-34 6.93586000e-01] [7.57094519e-01 5.00000000e-01 3.06414000e-01] [2.42905481e-01 5.00000000e-01 6.93586000e-01]] cellpar = Cell([[22.46028144054624, -1.1124693720921956e-17, 1.6028208731767977], [-2.1110826078549584e-18, 4.621747277401428, 2.556017605107736e-18], [-13.691200964485938, 1.1024906085417832e-17, 6.785752084661373]]) forces = [[ 1.29631250e-10 -1.52038901e-28 -1.51420096e-10] [-1.29631250e-10 1.52038901e-28 1.51420096e-10] [ 1.29631250e-10 -1.52038901e-28 -1.51420096e-10] [-1.29631250e-10 1.52038901e-28 1.51420096e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.36193238e-09 -4.76206763e-28 1.43748535e-09] [-2.36193238e-09 4.76206763e-28 -1.43748535e-09] [ 2.36193238e-09 -4.76206763e-28 1.43748535e-09] [-2.36193238e-09 4.76206763e-28 -1.43748535e-09] [-2.47562743e-09 1.58156082e-27 4.73411230e-10] [ 2.47562743e-09 -1.58156082e-27 -4.73411230e-10] [-2.47562743e-09 1.58156082e-27 4.73411230e-10] [ 2.47562743e-09 -1.58156082e-27 -4.73411230e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 6.17541820e-09 -2.68780245e-27 1.11920655e-09] [-6.17541820e-09 2.68780245e-27 -1.11920655e-09] [ 6.17541820e-09 -2.68780245e-27 1.11920655e-09] [-6.17541820e-09 2.68780245e-27 -1.11920655e-09]] stress = [ 1.32128478e-11 6.26016275e-11 -6.94325733e-11 -9.92919979e-30 -2.03825916e-11 5.17861273e-30] energy per atom = -2.5250429096587848 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0