element(s): ['C', 'Si'] AFLOW prototype label: AB_hP36_156_8a5b5c_8a5b5c Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16', 'z17', 'z18', 'z19', 'z20', 'z21', 'z22', 'z23', 'z24', 'z25', 'z26', 'z27', 'z28', 'z29', 'z30', 'z31', 'z32', 'z33', 'z34', 'z35', 'z36'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0939', '14.727528', '0.097173129', '0.20828436', '0.31939456', '0.43050707', '0.54161674', '0.65272563', '0.76389665', '0.98607212', '0.94439838', '0.722225', '0.61108751', '0.49997312', '0.38885955', '0.27774817', '0.16663876', '0.055529197', '0.87509158', '0.041760924', '0.26398337', '0.48620572', '0.70842417', '0.22220372', '0.44442599', '0.99998379', '0.66665165', '0.83331663', '0.59731516', '0.81940175', '0.37509487', '0.15287279', '0.93056624', '0.11109456', '0.33331393', '0.55554072', '0.77773395', '0.88888856'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.09717313] [0. 0. 0.20828436] [0. 0. 0.31939456] [0. 0. 0.43050707] [0. 0. 0.54161674] [0. 0. 0.65272563] [0. 0. 0.76389665] [0. 0. 0.98607212] [0.33333333 0.66666667 0.87509158] [0.33333333 0.66666667 0.04176092] [0.33333333 0.66666667 0.26398337] [0.33333333 0.66666667 0.48620572] [0.33333333 0.66666667 0.70842417] [0.66666667 0.33333333 0.59731516] [0.66666667 0.33333333 0.81940175] [0.66666667 0.33333333 0.37509487] [0.66666667 0.33333333 0.15287279] [0.66666667 0.33333333 0.93056624] [0. 0. 0.94439838] [0. 0. 0.722225 ] [0. 0. 0.61108751] [0. 0. 0.49997312] [0. 0. 0.38885955] [0. 0. 0.27774817] [0. 0. 0.16663876] [0. 0. 0.0555292 ] [0.33333333 0.66666667 0.22220372] [0.33333333 0.66666667 0.44442599] [0.33333333 0.66666667 0.99998379] [0.33333333 0.66666667 0.66665165] [0.33333333 0.66666667 0.83331663] [0.66666667 0.33333333 0.11109456] [0.66666667 0.33333333 0.33331393] [0.66666667 0.33333333 0.55554072] [0.66666667 0.33333333 0.77773395] [0.66666667 0.33333333 0.88888856]] spacegroup = 156 cell = [[3.0939, 0, 0], [-1.54695, 2.6793959967687, 0], [0, 0, 45.5655]] ========================================= Step Time Energy fmax BFGS: 0 12:50:22 -12.184735 1.793255 BFGS: 1 12:50:22 -10.702259 9.817751 BFGS: 2 12:50:23 -12.200241 1.512875 BFGS: 3 12:50:23 -11.903719 4.463630 BFGS: 4 12:50:23 -12.230085 0.836886 BFGS: 5 12:50:24 -12.148187 3.492784 BFGS: 6 12:50:25 -12.230226 0.984028 BFGS: 7 12:50:25 -12.144581 4.126860 BFGS: 8 12:50:26 -12.233603 0.317142 BFGS: 9 12:50:26 -12.211856 1.526152 BFGS: 10 12:50:27 -12.234263 0.244424 BFGS: 11 12:50:27 -12.217715 1.290929 BFGS: 12 12:50:27 -12.234835 0.190083 BFGS: 13 12:50:28 -12.227844 0.755847 BFGS: 14 12:50:28 -12.235267 0.122366 BFGS: 15 12:50:28 -12.232546 0.480389 BFGS: 16 12:50:29 -12.235494 0.103186 BFGS: 17 12:50:29 -12.232512 0.543233 BFGS: 18 12:50:29 -12.235762 0.080870 BFGS: 19 12:50:30 -12.235328 0.255981 BFGS: 20 12:50:30 -12.235964 0.139786 BFGS: 21 12:50:30 -12.234966 0.428204 BFGS: 22 12:50:30 -12.236379 0.069204 BFGS: 23 12:50:31 -12.236540 0.103332 BFGS: 24 12:50:31 -12.237231 0.225262 BFGS: 25 12:50:31 -12.236735 0.377264 BFGS: 26 12:50:31 -12.237786 0.092726 BFGS: 27 12:50:31 -12.237140 0.225518 BFGS: 28 12:50:32 -12.237836 0.032005 BFGS: 29 12:50:32 -12.237663 0.141806 BFGS: 30 12:50:32 -12.237852 0.017170 BFGS: 31 12:50:33 -12.237820 0.080018 BFGS: 32 12:50:33 -12.237858 0.016112 BFGS: 33 12:50:33 -12.237829 0.061533 BFGS: 34 12:50:34 -12.237868 0.010859 BFGS: 35 12:50:34 -12.237876 0.010835 BFGS: 36 12:50:35 -12.237934 0.052929 BFGS: 37 12:50:35 -12.238064 0.086054 BFGS: 38 12:50:36 -12.238552 0.152027 BFGS: 39 12:50:36 -12.239060 0.148960 BFGS: 40 12:50:36 -12.239522 0.080644 BFGS: 41 12:50:36 -12.239753 0.026477 BFGS: 42 12:50:36 -12.239877 0.054542 BFGS: 43 12:50:36 -12.239938 0.042430 BFGS: 44 12:50:36 -12.239961 0.016802 BFGS: 45 12:50:36 -12.239971 0.010284 BFGS: 46 12:50:36 -12.239980 0.014916 BFGS: 47 12:50:36 -12.239990 0.016727 BFGS: 48 12:50:36 -12.239995 0.008206 BFGS: 49 12:50:36 -12.239997 0.002316 BFGS: 50 12:50:36 -12.239998 0.004023 BFGS: 51 12:50:37 -12.239998 0.005551 BFGS: 52 12:50:37 -12.239999 0.003632 BFGS: 53 12:50:37 -12.239999 0.000937 BFGS: 54 12:50:37 -12.239999 0.000627 BFGS: 55 12:50:37 -12.239999 0.000849 BFGS: 56 12:50:37 -12.239999 0.000867 BFGS: 57 12:50:37 -12.240000 0.000808 BFGS: 58 12:50:37 -12.240000 0.000756 BFGS: 59 12:50:37 -12.240000 0.001183 BFGS: 60 12:50:37 -12.240000 0.000836 BFGS: 61 12:50:37 -12.240000 0.000273 BFGS: 62 12:50:37 -12.240000 0.000053 BFGS: 63 12:50:38 -12.240000 0.000009 BFGS: 64 12:50:38 -12.240000 0.000001 BFGS: 65 12:50:38 -12.240000 0.000000 BFGS: 66 12:50:38 -12.240000 0.000000 BFGS: 67 12:50:38 -12.240000 0.000000 BFGS: 68 12:50:38 -12.240000 0.000000 BFGS: 69 12:50:38 -12.240000 0.000000 BFGS: 70 12:50:38 -12.240000 0.000000 BFGS: 71 12:50:38 -12.240000 0.000000 BFGS: 72 12:50:38 -12.240000 0.000000 BFGS: 73 12:50:38 -12.240000 0.000000 BFGS: 74 12:50:39 -12.240000 0.000000 BFGS: 75 12:50:39 -12.240000 0.000000 BFGS: 76 12:50:39 -12.240000 0.000000 BFGS: 77 12:50:39 -12.240000 0.000000 BFGS: 78 12:50:40 -12.240000 0.000000 BFGS: 79 12:50:40 -12.240000 0.000000 BFGS: 80 12:50:41 -12.240000 0.000000 BFGS: 81 12:50:41 -12.240000 0.000000 BFGS: 82 12:50:41 -12.240000 0.000000 BFGS: 83 12:50:42 -12.240000 0.000000 BFGS: 84 12:50:42 -12.240000 0.000000 BFGS: 85 12:50:42 -12.240000 0.000000 BFGS: 86 12:50:42 -12.240000 0.000000 BFGS: 87 12:50:42 -12.240000 0.000000 Minimization converged after 87 steps. Maximum force component: 9.928370570122526e-09 eV/Angstrom Maximum stress component: 2.8303222941288474e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 9.72222228e-02] [0.00000000e+00 5.51620646e-35 2.08333334e-01] [0.00000000e+00 1.36503214e-33 3.19444445e-01] [7.37421911e-35 0.00000000e+00 4.30555556e-01] [2.40241232e-35 0.00000000e+00 5.41666667e-01] [3.50078565e-36 3.08569403e-35 6.52777778e-01] [0.00000000e+00 9.83476911e-35 7.63888889e-01] [9.04301216e-36 0.00000000e+00 9.86111112e-01] [3.33333333e-01 6.66666667e-01 8.75000001e-01] [3.33333333e-01 6.66666667e-01 4.16666672e-02] [3.33333333e-01 6.66666667e-01 2.63888889e-01] [3.33333333e-01 6.66666667e-01 4.86111112e-01] [3.33333333e-01 6.66666667e-01 7.08333334e-01] [6.66666667e-01 3.33333333e-01 5.97222223e-01] [6.66666667e-01 3.33333333e-01 8.19444445e-01] [6.66666667e-01 3.33333333e-01 3.75000001e-01] [6.66666667e-01 3.33333333e-01 1.52777778e-01] [6.66666667e-01 3.33333333e-01 9.30555556e-01] [0.00000000e+00 6.45318661e-35 9.44444445e-01] [1.74033101e-36 0.00000000e+00 7.22222223e-01] [0.00000000e+00 4.58063530e-34 6.11111112e-01] [1.73331750e-35 0.00000000e+00 5.00000001e-01] [0.00000000e+00 3.95926951e-35 3.88888889e-01] [0.00000000e+00 0.00000000e+00 2.77777778e-01] [1.27711286e-35 0.00000000e+00 1.66666667e-01] [0.00000000e+00 6.44261916e-35 5.55555561e-02] [3.33333333e-01 6.66666667e-01 2.22222223e-01] [3.33333333e-01 6.66666667e-01 4.44444445e-01] [3.33333333e-01 6.66666667e-01 5.21281240e-10] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 6.66666667e-01 8.33333334e-01] [6.66666667e-01 3.33333333e-01 1.11111112e-01] [6.66666667e-01 3.33333333e-01 3.33333334e-01] [6.66666667e-01 3.33333333e-01 5.55555556e-01] [6.66666667e-01 3.33333333e-01 7.77777778e-01] [6.66666667e-01 3.33333333e-01 8.88888889e-01]] cellpar = Cell([[3.0826991812805202, 2.4841548969940057e-18, -8.593547388035065e-23], [-1.5413495906402601, 2.669695803214421, -1.7187094776070135e-22], [-1.2629826529262624e-21, -3.6459168732440246e-21, 45.306240147795506]]) forces = [[-1.19034382e-32 -3.43622664e-32 4.27005098e-10] [ 2.60014045e-29 -2.22852724e-29 -2.22344232e-09] [-8.70568026e-32 -2.51311342e-31 3.12293791e-09] [ 1.07493743e-31 3.10307708e-31 -3.85606036e-09] [-6.39539904e-30 5.87428870e-30 -3.20902460e-09] [ 1.92484864e-29 -2.30591021e-29 7.39260608e-09] [-6.35514715e-30 5.99048590e-30 -4.65295713e-09] [ 1.91803832e-29 -2.32556992e-29 9.83563408e-09] [ 1.72837953e-31 4.98940193e-31 -6.20011509e-09] [-2.61345604e-29 2.19008846e-29 7.00006497e-09] [ 4.46660634e-32 1.28939819e-31 -1.60227964e-09] [ 6.55379442e-30 1.99009102e-31 -2.47300047e-09] [-1.95371478e-29 2.22258085e-29 2.96237568e-09] [-1.47703999e-31 -4.26384718e-31 5.29849942e-09] [ 2.61699860e-29 -2.17986196e-29 -8.27086710e-09] [-4.92736146e-30 5.43210673e-30 2.28578045e-09] [ 6.65744125e-30 -5.11783800e-30 -6.19106277e-09] [ 6.47301034e-30 -5.65024417e-30 4.24919655e-10] [-1.81279957e-31 -5.23310160e-31 6.50295018e-09] [-1.94523687e-29 2.24705446e-29 -7.88547005e-11] [-6.67314441e-30 5.07250688e-30 6.75437306e-09] [-1.93262186e-29 2.28347086e-29 -4.60416505e-09] [-6.53044775e-30 5.48443667e-30 1.63549885e-09] [-1.95018351e-29 2.23277474e-29 1.69562364e-09] [-6.31076601e-30 6.11860323e-30 -6.24501606e-09] [ 6.36931779e-30 -3.33529049e-31 4.14462198e-09] [-1.93621426e-29 2.27310049e-29 -3.31548344e-09] [ 2.60594547e-29 -2.21176961e-29 -4.30584102e-09] [-2.52143835e-31 -7.27876555e-31 9.04500874e-09] [-2.60725975e-29 2.20797560e-29 4.77730699e-09] [ 2.76768934e-31 7.98963094e-31 -9.92837057e-09] [ 4.87347829e-32 1.40685200e-31 -1.74823445e-09] [-5.75860470e-32 -1.66236599e-31 2.06575068e-09] [-6.55565181e-30 5.41167881e-30 2.53962940e-09] [ 1.70293358e-31 4.91594581e-31 -6.10883433e-09] [ 8.07578085e-32 2.33127713e-31 -2.89697777e-09]] stress = [-2.46606091e-12 -2.46606091e-12 -2.83032229e-12 -1.40390935e-29 -4.86281397e-30 4.18849594e-28] energy per atom = -0.3400000000065685 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0