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 15:34:57 -12.184735 1.7933 BFGS: 1 15:34:57 -10.702259 9.8178 BFGS: 2 15:34:57 -12.200241 1.5129 BFGS: 3 15:34:57 -11.903719 4.4636 BFGS: 4 15:34:57 -12.230085 0.8369 BFGS: 5 15:34:57 -12.148187 3.4928 BFGS: 6 15:34:57 -12.230226 0.9840 BFGS: 7 15:34:57 -12.144581 4.1269 BFGS: 8 15:34:57 -12.233603 0.3171 BFGS: 9 15:34:57 -12.211856 1.5262 BFGS: 10 15:34:57 -12.234263 0.2444 BFGS: 11 15:34:57 -12.217715 1.2909 BFGS: 12 15:34:57 -12.234835 0.1901 BFGS: 13 15:34:57 -12.227844 0.7558 BFGS: 14 15:34:57 -12.235267 0.1224 BFGS: 15 15:34:57 -12.232546 0.4804 BFGS: 16 15:34:57 -12.235494 0.1032 BFGS: 17 15:34:57 -12.232512 0.5432 BFGS: 18 15:34:57 -12.235762 0.0809 BFGS: 19 15:34:57 -12.235328 0.2560 BFGS: 20 15:34:57 -12.235964 0.1398 BFGS: 21 15:34:57 -12.234966 0.4282 BFGS: 22 15:34:57 -12.236379 0.0692 BFGS: 23 15:34:58 -12.236540 0.1033 BFGS: 24 15:34:58 -12.237231 0.2253 BFGS: 25 15:34:58 -12.236735 0.3773 BFGS: 26 15:34:58 -12.237786 0.0927 BFGS: 27 15:34:58 -12.237140 0.2255 BFGS: 28 15:34:58 -12.237836 0.0320 BFGS: 29 15:34:58 -12.237663 0.1418 BFGS: 30 15:34:58 -12.237852 0.0172 BFGS: 31 15:34:58 -12.237820 0.0800 BFGS: 32 15:34:58 -12.237858 0.0161 BFGS: 33 15:34:58 -12.237829 0.0615 BFGS: 34 15:34:58 -12.237868 0.0109 BFGS: 35 15:34:58 -12.237876 0.0108 BFGS: 36 15:34:58 -12.237934 0.0529 BFGS: 37 15:34:58 -12.238064 0.0861 BFGS: 38 15:34:58 -12.238552 0.1520 BFGS: 39 15:34:58 -12.239060 0.1490 BFGS: 40 15:34:58 -12.239522 0.0806 BFGS: 41 15:34:58 -12.239753 0.0265 BFGS: 42 15:34:58 -12.239877 0.0545 BFGS: 43 15:34:58 -12.239938 0.0424 BFGS: 44 15:34:58 -12.239961 0.0168 BFGS: 45 15:34:58 -12.239971 0.0103 BFGS: 46 15:34:59 -12.239980 0.0149 BFGS: 47 15:34:59 -12.239990 0.0167 BFGS: 48 15:34:59 -12.239995 0.0082 BFGS: 49 15:34:59 -12.239997 0.0023 BFGS: 50 15:34:59 -12.239998 0.0040 BFGS: 51 15:34:59 -12.239998 0.0056 BFGS: 52 15:34:59 -12.239999 0.0036 BFGS: 53 15:34:59 -12.239999 0.0009 BFGS: 54 15:34:59 -12.239999 0.0006 BFGS: 55 15:34:59 -12.239999 0.0008 BFGS: 56 15:34:59 -12.239999 0.0009 BFGS: 57 15:34:59 -12.240000 0.0008 BFGS: 58 15:34:59 -12.240000 0.0008 BFGS: 59 15:34:59 -12.240000 0.0012 BFGS: 60 15:34:59 -12.240000 0.0008 BFGS: 61 15:34:59 -12.240000 0.0003 BFGS: 62 15:34:59 -12.240000 0.0001 BFGS: 63 15:34:59 -12.240000 0.0000 BFGS: 64 15:34:59 -12.240000 0.0000 BFGS: 65 15:34:59 -12.240000 0.0000 BFGS: 66 15:34:59 -12.240000 0.0000 BFGS: 67 15:34:59 -12.240000 0.0000 BFGS: 68 15:34:59 -12.240000 0.0000 BFGS: 69 15:35:00 -12.240000 0.0000 BFGS: 70 15:35:00 -12.240000 0.0000 BFGS: 71 15:35:00 -12.240000 0.0000 BFGS: 72 15:35:00 -12.240000 0.0000 BFGS: 73 15:35:00 -12.240000 0.0000 BFGS: 74 15:35:00 -12.240000 0.0000 BFGS: 75 15:35:00 -12.240000 0.0000 BFGS: 76 15:35:00 -12.240000 0.0000 BFGS: 77 15:35:00 -12.240000 0.0000 BFGS: 78 15:35:00 -12.240000 0.0000 BFGS: 79 15:35:00 -12.240000 0.0000 BFGS: 80 15:35:00 -12.240000 0.0000 BFGS: 81 15:35:00 -12.240000 0.0000 BFGS: 82 15:35:00 -12.240000 0.0000 BFGS: 83 15:35:00 -12.240000 0.0000 BFGS: 84 15:35:00 -12.240000 0.0000 BFGS: 85 15:35:00 -12.240000 0.0000 BFGS: 86 15:35:00 -12.240000 0.0000 BFGS: 87 15:35:00 -12.240000 0.0000 Minimization converged after 87 steps. Maximum force component: 9.924701505070745e-09 eV/Angstrom Maximum stress component: 2.8083027053023703e-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 2.53618688e-34 2.08333334e-01] [0.00000000e+00 2.93070484e-35 3.19444445e-01] [3.72458092e-35 2.25438833e-36 4.30555556e-01] [1.23143732e-34 0.00000000e+00 5.41666667e-01] [8.40048091e-35 0.00000000e+00 6.52777778e-01] [0.00000000e+00 6.76316500e-35 7.63888889e-01] [0.00000000e+00 4.50877667e-34 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] [3.27261901e-35 0.00000000e+00 9.44444445e-01] [0.00000000e+00 0.00000000e+00 7.22222223e-01] [1.13904298e-35 0.00000000e+00 6.11111112e-01] [0.00000000e+00 4.95965434e-35 5.00000001e-01] [3.24241593e-35 0.00000000e+00 3.88888889e-01] [9.05259658e-36 1.12719417e-35 2.77777778e-01] [0.00000000e+00 8.11579801e-35 1.66666667e-01] [0.00000000e+00 0.00000000e+00 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 5.21311661e-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([[3.0826991812805122, -1.773816939109143e-18, -2.76537527288252e-21], [-1.5413495906402561, 2.669695803214414, -5.5307505457650424e-21], [-4.0642366193787306e-20, -1.1732440531243197e-19, 45.306240147795464]]) forces = [[-1.33525461e-29 1.01269506e-29 4.26766622e-10] [ 2.79340614e-29 -1.67061727e-29 -2.22353158e-09] [-2.80156642e-30 -8.08742565e-30 3.12305737e-09] [ 3.45912444e-30 9.98563213e-30 -3.85607279e-09] [ 2.87892312e-30 8.31073519e-30 -3.20929106e-09] [ 1.93069454e-29 -4.16105113e-29 7.39358041e-09] [ 1.06593629e-29 6.43471474e-30 -4.65354866e-09] [ 1.71170192e-29 -4.79322837e-29 9.83480941e-09] [ 5.56422524e-30 1.60625347e-29 -6.20274232e-09] [-3.22173563e-29 4.34136537e-30 6.99835168e-09] [ 1.43761569e-30 4.15003904e-30 -1.60258784e-09] [ 2.21758414e-30 6.40161399e-30 -2.47206078e-09] [-2.85971604e-29 1.47919707e-29 2.96272384e-09] [-1.04280183e-29 -8.10690111e-30 5.29928368e-09] [ 7.42337101e-30 2.14294262e-29 -8.27523250e-09] [-2.05175610e-30 -5.92290969e-30 2.28720332e-09] [ 5.55369342e-30 1.60321319e-29 -6.19100193e-09] [-3.80643342e-31 -1.09882268e-30 4.24323687e-10] [-1.23187953e-29 -1.12250835e-29 6.50340759e-09] [ 7.07054414e-32 2.04109028e-31 -7.88191734e-11] [-4.84230994e-30 -1.74885758e-29 6.75342537e-09] [ 4.13021841e-30 1.19229136e-29 -4.60417748e-09] [-7.95139052e-30 1.38252822e-30 1.63482561e-09] [ 2.44182630e-29 -2.68554083e-29 1.69571868e-09] [-8.82749406e-31 2.17879375e-29 -6.24497032e-09] [-3.71873892e-30 -1.07350746e-29 4.14547907e-09] [-2.29655099e-29 3.10491453e-29 -3.31518102e-09] [ 3.86307267e-30 1.11517302e-29 -4.30637570e-09] [-8.11521271e-30 -2.34266012e-29 9.04646580e-09] [-4.28490990e-30 -1.23694694e-29 4.77662043e-09] [-4.06666942e-30 3.69329676e-29 -9.92470151e-09] [ 8.05308947e-30 -1.08894863e-30 -1.74819492e-09] [ 4.63247148e-30 -1.09634222e-29 2.06495265e-09] [-2.27796133e-30 -6.57590793e-30 2.53936649e-09] [ 5.47779636e-30 1.58130360e-29 -6.10639539e-09] [ 2.59741320e-30 7.49808606e-30 -2.89547675e-09]] stress = [-2.47818310e-12 -2.47818310e-12 -2.80830271e-12 -4.48215361e-28 -1.55266356e-28 1.03965683e-27] energy per atom = -0.34000000000656977 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0