element(s): ['C', 'Si'] AFLOW prototype label: AB_hP54_156_9a9b9c_9a9b9c 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', 'z37', 'z38', 'z39', 'z40', 'z41', 'z42', 'z43', 'z44', 'z45', 'z46', 'z47', 'z48', 'z49', 'z50', 'z51', 'z52', 'z53', 'z54'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0942', '22.083123', '0.027737996', '0.10185281', '0.25006394', '0.95367302', '0.36117442', '0.80561884', '0.4722888', '0.69450991', '0.58340023', '0.22221393', '0.33332381', '0.07407983', '0.44443225', '0.99998277', '0.55554715', '0.66665413', '0.77776987', '0.92589232', '0.65737804', '0.5092664', '0.73148577', '0.43515581', '0.8796954', '0.13885487', '0.99080585', '0.28704109', '0.21292166', '0.96295221', '0.70370561', '0.2592665', '0.40737461', '0.85184069', '0.48148442', '0.62959668', '0.11108069', '0.18517325', '0.76848619', '0.064877279', '0.17598852', '0.32404073', '0.39815432', '0.54626724', '0.62037798', '0.84255183', '0.91667359', '0.5925992', '0.51848559', '0.74070728', '0.037026739', '0.81479934', '0.370376', '0.88889355', '0.1481435', '0.29626557'] 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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.027738 ] [0. 0. 0.10185281] [0. 0. 0.25006394] [0. 0. 0.95367302] [0. 0. 0.36117442] [0. 0. 0.80561884] [0. 0. 0.4722888 ] [0. 0. 0.69450991] [0. 0. 0.58340023] [0.66666667 0.33333333 0.65737804] [0.66666667 0.33333333 0.5092664 ] [0.66666667 0.33333333 0.73148577] [0.66666667 0.33333333 0.43515581] [0.66666667 0.33333333 0.8796954 ] [0.66666667 0.33333333 0.13885487] [0.66666667 0.33333333 0.99080585] [0.66666667 0.33333333 0.28704109] [0.66666667 0.33333333 0.21292166] [0.33333333 0.66666667 0.76848619] [0.33333333 0.66666667 0.06487728] [0.33333333 0.66666667 0.17598852] [0.33333333 0.66666667 0.32404073] [0.33333333 0.66666667 0.39815432] [0.33333333 0.66666667 0.54626724] [0.33333333 0.66666667 0.62037798] [0.33333333 0.66666667 0.84255183] [0.33333333 0.66666667 0.91667359] [0. 0. 0.22221393] [0. 0. 0.33332381] [0. 0. 0.07407983] [0. 0. 0.44443225] [0. 0. 0.99998277] [0. 0. 0.55554715] [0. 0. 0.66665413] [0. 0. 0.77776987] [0. 0. 0.92589232] [0.66666667 0.33333333 0.96295221] [0.66666667 0.33333333 0.70370561] [0.66666667 0.33333333 0.2592665 ] [0.66666667 0.33333333 0.40737461] [0.66666667 0.33333333 0.85184069] [0.66666667 0.33333333 0.48148442] [0.66666667 0.33333333 0.62959668] [0.66666667 0.33333333 0.11108069] [0.66666667 0.33333333 0.18517325] [0.33333333 0.66666667 0.5925992 ] [0.33333333 0.66666667 0.51848559] [0.33333333 0.66666667 0.74070728] [0.33333333 0.66666667 0.03702674] [0.33333333 0.66666667 0.81479934] [0.33333333 0.66666667 0.370376 ] [0.33333333 0.66666667 0.88889355] [0.33333333 0.66666667 0.1481435 ] [0.33333333 0.66666667 0.29626557]] spacegroup = 156 cell = [[3.0942, 0, 0], [-1.5471, 2.6796558043898, 0], [0, 0, 68.3296]] ========================================= Step Time Energy fmax BFGS: 0 20:41:35 -18.297655 1.713665 BFGS: 1 20:41:36 -16.637583 9.215269 BFGS: 2 20:41:36 -18.316805 1.536790 BFGS: 3 20:41:37 -17.877815 5.288443 BFGS: 4 20:41:37 -18.349015 0.605522 BFGS: 5 20:41:38 -18.279709 3.138919 BFGS: 6 20:41:38 -18.350487 0.450109 BFGS: 7 20:41:39 -18.298856 1.991940 BFGS: 8 20:41:39 -18.351552 0.417659 BFGS: 9 20:41:39 -18.310487 2.226403 BFGS: 10 20:41:40 -18.352856 0.316589 BFGS: 11 20:41:40 -18.340829 1.426749 BFGS: 12 20:41:41 -18.353278 0.179999 BFGS: 13 20:41:41 -18.345252 0.862870 BFGS: 14 20:41:42 -18.353631 0.116256 BFGS: 15 20:41:42 -18.349545 0.556319 BFGS: 16 20:41:43 -18.353875 0.093532 BFGS: 17 20:41:43 -18.352357 0.385208 BFGS: 18 20:41:43 -18.354073 0.089280 BFGS: 19 20:41:44 -18.352765 0.433064 BFGS: 20 20:41:44 -18.354255 0.073800 BFGS: 21 20:41:45 -18.353529 0.271743 BFGS: 22 20:41:45 -18.354455 0.107044 BFGS: 23 20:41:46 -18.352896 0.485603 BFGS: 24 20:41:46 -18.354782 0.066580 BFGS: 25 20:41:47 -18.354492 0.215275 BFGS: 26 20:41:47 -18.355198 0.076112 BFGS: 27 20:41:48 -18.354206 0.372739 BFGS: 28 20:41:48 -18.355882 0.123840 BFGS: 29 20:41:49 -18.355357 0.320310 BFGS: 30 20:41:49 -18.356375 0.131486 BFGS: 31 20:41:50 -18.354081 0.495034 BFGS: 32 20:41:50 -18.356690 0.066188 BFGS: 33 20:41:51 -18.355761 0.256438 BFGS: 34 20:41:51 -18.356718 0.094299 BFGS: 35 20:41:51 -18.355553 0.408046 BFGS: 36 20:41:52 -18.356801 0.033372 BFGS: 37 20:41:52 -18.356536 0.157061 BFGS: 38 20:41:53 -18.356814 0.030211 BFGS: 39 20:41:53 -18.356657 0.136552 BFGS: 40 20:41:54 -18.356824 0.014831 BFGS: 41 20:41:54 -18.356770 0.065660 BFGS: 42 20:41:55 -18.356833 0.010969 BFGS: 43 20:41:55 -18.356834 0.026766 BFGS: 44 20:41:56 -18.356850 0.016136 BFGS: 45 20:41:56 -18.356820 0.099886 BFGS: 46 20:41:57 -18.356941 0.056040 BFGS: 47 20:41:57 -18.356930 0.091984 BFGS: 48 20:41:58 -18.357082 0.041940 BFGS: 49 20:41:58 -18.357112 0.097338 BFGS: 50 20:41:59 -18.357360 0.102708 BFGS: 51 20:41:59 -18.357513 0.095298 BFGS: 52 20:42:00 -18.357976 0.097442 BFGS: 53 20:42:00 -18.358521 0.079667 BFGS: 54 20:42:01 -18.358959 0.106913 BFGS: 55 20:42:01 -18.359425 0.071040 BFGS: 56 20:42:02 -18.359609 0.026500 BFGS: 57 20:42:02 -18.359745 0.029367 BFGS: 58 20:42:03 -18.359823 0.031002 BFGS: 59 20:42:03 -18.359914 0.023568 BFGS: 60 20:42:04 -18.359947 0.009740 BFGS: 61 20:42:04 -18.359968 0.010235 BFGS: 62 20:42:05 -18.359983 0.012118 BFGS: 63 20:42:05 -18.359992 0.008936 BFGS: 64 20:42:06 -18.359995 0.003275 BFGS: 65 20:42:06 -18.359997 0.002755 BFGS: 66 20:42:07 -18.359998 0.003519 BFGS: 67 20:42:07 -18.359999 0.002712 BFGS: 68 20:42:08 -18.360000 0.000828 BFGS: 69 20:42:08 -18.360000 0.000188 BFGS: 70 20:42:09 -18.360000 0.000227 BFGS: 71 20:42:09 -18.360000 0.000350 BFGS: 72 20:42:10 -18.360000 0.000384 BFGS: 73 20:42:10 -18.360000 0.000445 BFGS: 74 20:42:11 -18.360000 0.000422 BFGS: 75 20:42:11 -18.360000 0.000462 BFGS: 76 20:42:12 -18.360000 0.000392 BFGS: 77 20:42:12 -18.360000 0.000232 BFGS: 78 20:42:13 -18.360000 0.000098 BFGS: 79 20:42:13 -18.360000 0.000096 BFGS: 80 20:42:14 -18.360000 0.000156 BFGS: 81 20:42:14 -18.360000 0.000244 BFGS: 82 20:42:15 -18.360000 0.000256 BFGS: 83 20:42:15 -18.360000 0.000137 BFGS: 84 20:42:16 -18.360000 0.000030 BFGS: 85 20:42:16 -18.360000 0.000004 BFGS: 86 20:42:17 -18.360000 0.000002 BFGS: 87 20:42:17 -18.360000 0.000001 BFGS: 88 20:42:18 -18.360000 0.000001 BFGS: 89 20:42:18 -18.360000 0.000001 BFGS: 90 20:42:19 -18.360000 0.000001 BFGS: 91 20:42:19 -18.360000 0.000001 BFGS: 92 20:42:19 -18.360000 0.000000 BFGS: 93 20:42:20 -18.360000 0.000000 BFGS: 94 20:42:20 -18.360000 0.000000 BFGS: 95 20:42:21 -18.360000 0.000000 BFGS: 96 20:42:21 -18.360000 0.000000 BFGS: 97 20:42:22 -18.360000 0.000000 BFGS: 98 20:42:22 -18.360000 0.000000 BFGS: 99 20:42:23 -18.360000 0.000000 BFGS: 100 20:42:23 -18.360000 0.000000 BFGS: 101 20:42:24 -18.360000 0.000000 BFGS: 102 20:42:24 -18.360000 0.000000 BFGS: 103 20:42:25 -18.360000 0.000000 BFGS: 104 20:42:25 -18.360000 0.000000 BFGS: 105 20:42:26 -18.360000 0.000000 BFGS: 106 20:42:26 -18.360000 0.000000 BFGS: 107 20:42:27 -18.360000 0.000000 BFGS: 108 20:42:27 -18.360000 0.000000 BFGS: 109 20:42:28 -18.360000 0.000000 BFGS: 110 20:42:28 -18.360000 0.000000 BFGS: 111 20:42:29 -18.360000 0.000000 BFGS: 112 20:42:29 -18.360000 0.000000 BFGS: 113 20:42:30 -18.360000 0.000000 BFGS: 114 20:42:30 -18.360000 0.000000 BFGS: 115 20:42:30 -18.360000 0.000000 BFGS: 116 20:42:31 -18.360000 0.000000 BFGS: 117 20:42:31 -18.360000 0.000000 BFGS: 118 20:42:32 -18.360000 0.000000 BFGS: 119 20:42:32 -18.360000 0.000000 BFGS: 120 20:42:33 -18.360000 0.000000 BFGS: 121 20:42:33 -18.360000 0.000000 BFGS: 122 20:42:34 -18.360000 0.000000 BFGS: 123 20:42:34 -18.360000 0.000000 BFGS: 124 20:42:35 -18.360000 0.000000 BFGS: 125 20:42:35 -18.360000 0.000000 BFGS: 126 20:42:35 -18.360000 0.000000 BFGS: 127 20:42:36 -18.360000 0.000000 BFGS: 128 20:42:36 -18.360000 0.000000 BFGS: 129 20:42:37 -18.360000 0.000000 BFGS: 130 20:42:37 -18.360000 0.000000 BFGS: 131 20:42:37 -18.360000 0.000000 BFGS: 132 20:42:38 -18.360000 0.000000 BFGS: 133 20:42:38 -18.360000 0.000000 BFGS: 134 20:42:38 -18.360000 0.000000 BFGS: 135 20:42:39 -18.360000 0.000000 BFGS: 136 20:42:39 -18.360000 0.000000 BFGS: 137 20:42:40 -18.360000 0.000000 BFGS: 138 20:42:40 -18.360000 0.000000 BFGS: 139 20:42:40 -18.360000 0.000000 BFGS: 140 20:42:41 -18.360000 0.000000 BFGS: 141 20:42:41 -18.360000 0.000000 BFGS: 142 20:42:41 -18.360000 0.000000 BFGS: 143 20:42:42 -18.360000 0.000000 Minimization converged after 143 steps. Maximum force component: 9.459121930177616e-09 eV/Angstrom Maximum stress component: 1.3861205711830042e-11 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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 2.77779634e-02] [0.00000000e+00 0.00000000e+00 1.01852037e-01] [0.00000000e+00 0.00000000e+00 2.50000186e-01] [0.00000000e+00 0.00000000e+00 9.53703889e-01] [0.00000000e+00 0.00000000e+00 3.61111297e-01] [0.00000000e+00 0.00000000e+00 8.05555741e-01] [3.50358109e-32 0.00000000e+00 4.72222408e-01] [0.00000000e+00 0.00000000e+00 6.94444630e-01] [0.00000000e+00 0.00000000e+00 5.83333519e-01] [6.66666667e-01 3.33333333e-01 6.57407593e-01] [6.66666667e-01 3.33333333e-01 5.09259445e-01] [6.66666667e-01 3.33333333e-01 7.31481667e-01] [6.66666667e-01 3.33333333e-01 4.35185371e-01] [6.66666667e-01 3.33333333e-01 8.79629815e-01] [6.66666667e-01 3.33333333e-01 1.38889075e-01] [6.66666667e-01 3.33333333e-01 9.90740926e-01] [6.66666667e-01 3.33333333e-01 2.87037223e-01] [6.66666667e-01 3.33333333e-01 2.12963149e-01] [3.33333333e-01 6.66666667e-01 7.68518704e-01] [3.33333333e-01 6.66666667e-01 6.48150004e-02] [3.33333333e-01 6.66666667e-01 1.75926112e-01] [3.33333333e-01 6.66666667e-01 3.24074260e-01] [3.33333333e-01 6.66666667e-01 3.98148334e-01] [3.33333333e-01 6.66666667e-01 5.46296482e-01] [3.33333333e-01 6.66666667e-01 6.20370556e-01] [3.33333333e-01 6.66666667e-01 8.42592778e-01] [3.33333333e-01 6.66666667e-01 9.16666852e-01] [0.00000000e+00 0.00000000e+00 2.22222408e-01] [0.00000000e+00 0.00000000e+00 3.33333519e-01] [0.00000000e+00 0.00000000e+00 7.40742597e-02] [0.00000000e+00 0.00000000e+00 4.44444630e-01] [3.95646148e-31 2.95487188e-31 1.85598917e-07] [0.00000000e+00 0.00000000e+00 5.55555741e-01] [0.00000000e+00 0.00000000e+00 6.66666852e-01] [0.00000000e+00 0.00000000e+00 7.77777963e-01] [1.26049618e-31 0.00000000e+00 9.25926112e-01] [6.66666667e-01 3.33333333e-01 9.62963149e-01] [6.66666667e-01 3.33333333e-01 7.03703889e-01] [6.66666667e-01 3.33333333e-01 2.59259445e-01] [6.66666667e-01 3.33333333e-01 4.07407593e-01] [6.66666667e-01 3.33333333e-01 8.51852037e-01] [6.66666667e-01 3.33333333e-01 4.81481667e-01] [6.66666667e-01 3.33333333e-01 6.29629815e-01] [6.66666667e-01 3.33333333e-01 1.11111297e-01] [6.66666667e-01 3.33333333e-01 1.85185371e-01] [3.33333333e-01 6.66666667e-01 5.92592778e-01] [3.33333333e-01 6.66666667e-01 5.18518704e-01] [3.33333333e-01 6.66666667e-01 7.40740926e-01] [3.33333333e-01 6.66666667e-01 3.70372226e-02] [3.33333333e-01 6.66666667e-01 8.14815000e-01] [3.33333333e-01 6.66666667e-01 3.70370556e-01] [3.33333333e-01 6.66666667e-01 8.88889075e-01] [3.33333333e-01 6.66666667e-01 1.48148334e-01] [3.33333333e-01 6.66666667e-01 2.96296482e-01]] cellpar = Cell([[3.0826991813038154, -4.0264733625217713e-19, -7.464078099665214e-18], [-1.5413495906519077, 2.669695803234597, -9.264275082303092e-17], [-1.6494455944132887e-16, -2.4543114251143915e-15, 67.95936022202369]]) forces = [[-1.82743281e-26 -2.72731819e-25 7.55064189e-09] [ 9.09124958e-27 1.35274287e-25 -3.74571618e-09] [ 3.99912019e-27 5.94933044e-26 -1.64735692e-09] [-5.11816281e-27 -7.61562885e-26 2.10875140e-09] [-2.06803227e-26 -3.06898360e-25 8.49919424e-09] [ 6.48341588e-27 9.64707276e-26 -2.67125388e-09] [ 2.22638707e-26 3.31379917e-25 -9.17568377e-09] [-7.77492508e-27 -1.15789995e-25 3.20604476e-09] [ 1.85424227e-27 2.84072754e-26 -7.85347343e-10] [-2.29582900e-26 -3.41610500e-25 9.45912193e-09] [ 1.14228781e-26 1.69151155e-25 -4.68500350e-09] [ 6.90103160e-27 1.02684689e-25 -2.84331714e-09] [ 8.63164831e-27 1.28435598e-25 -3.55635432e-09] [ 9.73064296e-27 1.44788214e-25 -4.00915479e-09] [ 1.01101383e-26 1.50434958e-25 -4.16551194e-09] [-1.83020383e-26 -2.72327271e-25 7.54068408e-09] [-5.55218882e-27 -8.26144282e-26 2.28757591e-09] [ 6.51724551e-27 9.69351070e-26 -2.68419020e-09] [ 1.12035392e-26 1.67521208e-25 -4.63738248e-09] [-1.22677903e-27 -1.74371332e-26 4.84074558e-10] [ 3.61108711e-27 5.37315834e-26 -1.48781609e-09] [-1.04699211e-26 -1.56605254e-25 4.33512204e-09] [-8.72123825e-27 -1.29768661e-25 3.59326657e-09] [ 7.61874921e-27 1.13364050e-25 -3.13902637e-09] [-9.93918028e-27 -1.47891169e-25 4.09507495e-09] [ 7.11047863e-27 1.05801179e-25 -2.92961211e-09] [ 3.17049698e-27 4.71757723e-26 -1.30628708e-09] [ 7.03662526e-27 1.04714331e-25 -2.89951751e-09] [-1.53745742e-26 -2.28767734e-25 6.33452979e-09] [ 1.56953018e-26 2.33540038e-25 -6.46667386e-09] [ 1.63486122e-26 2.43312098e-25 -6.73718237e-09] [-2.25464646e-26 -3.35458574e-25 9.28877641e-09] [ 6.47471577e-27 9.71581389e-26 -2.68904410e-09] [-2.20394497e-26 -3.27926449e-25 9.08021347e-09] [ 1.04712832e-26 1.55808656e-25 -4.31430847e-09] [ 4.57663296e-28 6.80985333e-27 -1.88563387e-10] [-1.40335259e-26 -2.08711344e-25 5.77932813e-09] [-1.71893328e-27 -2.54779714e-26 7.05635106e-10] [ 1.38853334e-27 2.07118946e-26 -5.73430192e-10] [-1.83486004e-27 -2.73020097e-26 7.55986829e-10] [ 6.18485424e-27 9.20282456e-26 -2.54824251e-09] [ 1.95855240e-26 2.91527151e-25 -8.07216916e-09] [-2.07833991e-26 -3.09248962e-25 8.56303783e-09] [ 1.25030652e-26 1.86142895e-25 -5.15410159e-09] [ 2.28542461e-27 3.40062366e-26 -9.41625444e-10] [-3.75084703e-27 -5.66280227e-26 1.56677382e-09] [ 1.11592141e-26 1.65227936e-25 -4.57637039e-09] [ 1.20607564e-26 1.79459403e-25 -4.96919261e-09] [-7.58317041e-27 -1.12834651e-25 3.12436743e-09] [ 8.52285337e-27 1.27225204e-25 -3.52221674e-09] [-1.55130555e-26 -2.30828282e-25 6.39158593e-09] [ 5.37066893e-27 7.99134821e-26 -2.21278729e-09] [-4.20960297e-28 -6.26372685e-27 1.73441261e-10] [-1.07064769e-26 -1.59308247e-25 4.41121140e-09]] stress = [ 5.30260811e-12 5.30260811e-12 -1.38612057e-11 -6.44802292e-27 1.06126110e-26 1.01256753e-27] energy per atom = -0.3400000000065699 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0