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 12:07:04 -18.297655 1.713665 BFGS: 1 12:07:05 -16.637583 9.215269 BFGS: 2 12:07:05 -18.316805 1.536790 BFGS: 3 12:07:05 -17.877815 5.288443 BFGS: 4 12:07:05 -18.349015 0.605522 BFGS: 5 12:07:05 -18.279709 3.138919 BFGS: 6 12:07:05 -18.350487 0.450109 BFGS: 7 12:07:05 -18.298856 1.991940 BFGS: 8 12:07:05 -18.351552 0.417659 BFGS: 9 12:07:05 -18.310487 2.226403 BFGS: 10 12:07:05 -18.352856 0.316589 BFGS: 11 12:07:05 -18.340829 1.426749 BFGS: 12 12:07:05 -18.353278 0.179999 BFGS: 13 12:07:05 -18.345252 0.862870 BFGS: 14 12:07:06 -18.353631 0.116256 BFGS: 15 12:07:06 -18.349545 0.556319 BFGS: 16 12:07:06 -18.353875 0.093532 BFGS: 17 12:07:06 -18.352357 0.385208 BFGS: 18 12:07:06 -18.354073 0.089280 BFGS: 19 12:07:06 -18.352765 0.433064 BFGS: 20 12:07:06 -18.354255 0.073800 BFGS: 21 12:07:06 -18.353529 0.271743 BFGS: 22 12:07:06 -18.354455 0.107044 BFGS: 23 12:07:06 -18.352896 0.485603 BFGS: 24 12:07:06 -18.354782 0.066580 BFGS: 25 12:07:06 -18.354492 0.215275 BFGS: 26 12:07:06 -18.355198 0.076112 BFGS: 27 12:07:07 -18.354206 0.372739 BFGS: 28 12:07:07 -18.355882 0.123840 BFGS: 29 12:07:07 -18.355357 0.320310 BFGS: 30 12:07:07 -18.356375 0.131486 BFGS: 31 12:07:07 -18.354081 0.495034 BFGS: 32 12:07:07 -18.356690 0.066188 BFGS: 33 12:07:07 -18.355761 0.256438 BFGS: 34 12:07:07 -18.356718 0.094299 BFGS: 35 12:07:07 -18.355553 0.408046 BFGS: 36 12:07:07 -18.356801 0.033372 BFGS: 37 12:07:07 -18.356536 0.157061 BFGS: 38 12:07:07 -18.356814 0.030211 BFGS: 39 12:07:07 -18.356657 0.136552 BFGS: 40 12:07:07 -18.356824 0.014831 BFGS: 41 12:07:07 -18.356770 0.065660 BFGS: 42 12:07:07 -18.356833 0.010969 BFGS: 43 12:07:07 -18.356834 0.026766 BFGS: 44 12:07:07 -18.356850 0.016136 BFGS: 45 12:07:08 -18.356820 0.099886 BFGS: 46 12:07:08 -18.356941 0.056040 BFGS: 47 12:07:08 -18.356930 0.091984 BFGS: 48 12:07:08 -18.357082 0.041940 BFGS: 49 12:07:08 -18.357112 0.097338 BFGS: 50 12:07:08 -18.357360 0.102708 BFGS: 51 12:07:08 -18.357513 0.095298 BFGS: 52 12:07:08 -18.357976 0.097442 BFGS: 53 12:07:08 -18.358521 0.079667 BFGS: 54 12:07:08 -18.358959 0.106913 BFGS: 55 12:07:08 -18.359425 0.071040 BFGS: 56 12:07:08 -18.359609 0.026500 BFGS: 57 12:07:08 -18.359745 0.029367 BFGS: 58 12:07:08 -18.359823 0.031002 BFGS: 59 12:07:08 -18.359914 0.023568 BFGS: 60 12:07:08 -18.359947 0.009740 BFGS: 61 12:07:08 -18.359968 0.010235 BFGS: 62 12:07:08 -18.359983 0.012118 BFGS: 63 12:07:08 -18.359992 0.008936 BFGS: 64 12:07:08 -18.359995 0.003275 BFGS: 65 12:07:08 -18.359997 0.002755 BFGS: 66 12:07:08 -18.359998 0.003519 BFGS: 67 12:07:08 -18.359999 0.002712 BFGS: 68 12:07:09 -18.360000 0.000828 BFGS: 69 12:07:09 -18.360000 0.000188 BFGS: 70 12:07:09 -18.360000 0.000227 BFGS: 71 12:07:09 -18.360000 0.000350 BFGS: 72 12:07:09 -18.360000 0.000384 BFGS: 73 12:07:09 -18.360000 0.000445 BFGS: 74 12:07:09 -18.360000 0.000422 BFGS: 75 12:07:09 -18.360000 0.000462 BFGS: 76 12:07:09 -18.360000 0.000392 BFGS: 77 12:07:09 -18.360000 0.000232 BFGS: 78 12:07:09 -18.360000 0.000098 BFGS: 79 12:07:09 -18.360000 0.000096 BFGS: 80 12:07:09 -18.360000 0.000156 BFGS: 81 12:07:09 -18.360000 0.000244 BFGS: 82 12:07:09 -18.360000 0.000256 BFGS: 83 12:07:09 -18.360000 0.000137 BFGS: 84 12:07:09 -18.360000 0.000030 BFGS: 85 12:07:10 -18.360000 0.000004 BFGS: 86 12:07:10 -18.360000 0.000002 BFGS: 87 12:07:10 -18.360000 0.000001 BFGS: 88 12:07:10 -18.360000 0.000001 BFGS: 89 12:07:10 -18.360000 0.000001 BFGS: 90 12:07:10 -18.360000 0.000001 BFGS: 91 12:07:10 -18.360000 0.000001 BFGS: 92 12:07:10 -18.360000 0.000000 BFGS: 93 12:07:10 -18.360000 0.000000 BFGS: 94 12:07:10 -18.360000 0.000000 BFGS: 95 12:07:10 -18.360000 0.000000 BFGS: 96 12:07:10 -18.360000 0.000000 BFGS: 97 12:07:10 -18.360000 0.000000 BFGS: 98 12:07:11 -18.360000 0.000000 BFGS: 99 12:07:11 -18.360000 0.000000 BFGS: 100 12:07:11 -18.360000 0.000000 BFGS: 101 12:07:11 -18.360000 0.000000 BFGS: 102 12:07:11 -18.360000 0.000000 BFGS: 103 12:07:11 -18.360000 0.000000 BFGS: 104 12:07:11 -18.360000 0.000000 BFGS: 105 12:07:11 -18.360000 0.000000 BFGS: 106 12:07:11 -18.360000 0.000000 BFGS: 107 12:07:11 -18.360000 0.000000 BFGS: 108 12:07:11 -18.360000 0.000000 BFGS: 109 12:07:11 -18.360000 0.000000 BFGS: 110 12:07:12 -18.360000 0.000000 BFGS: 111 12:07:12 -18.360000 0.000000 BFGS: 112 12:07:12 -18.360000 0.000000 BFGS: 113 12:07:12 -18.360000 0.000000 BFGS: 114 12:07:12 -18.360000 0.000000 BFGS: 115 12:07:12 -18.360000 0.000000 BFGS: 116 12:07:12 -18.360000 0.000000 BFGS: 117 12:07:12 -18.360000 0.000000 BFGS: 118 12:07:12 -18.360000 0.000000 BFGS: 119 12:07:12 -18.360000 0.000000 BFGS: 120 12:07:12 -18.360000 0.000000 BFGS: 121 12:07:12 -18.360000 0.000000 BFGS: 122 12:07:12 -18.360000 0.000000 BFGS: 123 12:07:12 -18.360000 0.000000 BFGS: 124 12:07:12 -18.360000 0.000000 BFGS: 125 12:07:12 -18.360000 0.000000 BFGS: 126 12:07:12 -18.360000 0.000000 BFGS: 127 12:07:12 -18.360000 0.000000 BFGS: 128 12:07:12 -18.360000 0.000000 BFGS: 129 12:07:12 -18.360000 0.000000 BFGS: 130 12:07:12 -18.360000 0.000000 BFGS: 131 12:07:12 -18.360000 0.000000 BFGS: 132 12:07:12 -18.360000 0.000000 BFGS: 133 12:07:12 -18.360000 0.000000 BFGS: 134 12:07:12 -18.360000 0.000000 BFGS: 135 12:07:12 -18.360000 0.000000 BFGS: 136 12:07:13 -18.360000 0.000000 BFGS: 137 12:07:13 -18.360000 0.000000 BFGS: 138 12:07:13 -18.360000 0.000000 BFGS: 139 12:07:13 -18.360000 0.000000 BFGS: 140 12:07:13 -18.360000 0.000000 BFGS: 141 12:07:13 -18.360000 0.000000 BFGS: 142 12:07:13 -18.360000 0.000000 BFGS: 143 12:07:13 -18.360000 0.000000 Minimization converged after 143 steps. Maximum force component: 9.456474270308492e-09 eV/Angstrom Maximum stress component: 1.382142879989324e-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 = [[3.37589440e-32 6.00208350e-32 2.77779634e-02] [1.40271322e-31 2.58551289e-31 1.01852037e-01] [1.72209186e-31 3.32423086e-31 2.50000186e-01] [8.38480424e-31 1.77292313e-30 9.53703889e-01] [2.65023954e-31 5.54038477e-31 3.61111297e-01] [1.11017530e-30 2.06841031e-30 8.05555741e-01] [2.91488760e-31 5.90974376e-31 4.72222408e-01] [6.88836742e-31 1.32969235e-30 6.94444630e-01] [9.19638509e-32 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] [1.96674777e-31 3.69358985e-31 2.22222408e-01] [5.90598480e-31 9.97269259e-31 3.33333519e-01] [9.63381745e-32 1.84679492e-31 7.40742597e-02] [3.21001950e-31 5.54038477e-31 4.44444630e-01] [1.09627992e-30 1.92066672e-30 1.85599045e-07] [5.29296117e-32 7.38717970e-32 5.55555741e-01] [1.04829878e-30 1.92066672e-30 6.66666852e-01] [1.11817215e-30 2.06841031e-30 7.77777963e-01] [7.30721113e-31 1.47743594e-30 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([[3.082699181303819, -2.2847076563842293e-18, 5.709384267662858e-18], [-1.5413495906519095, 2.669695803234598, 6.937335283993766e-17], [1.2616523414505866e-16, 1.839381736251126e-15, 67.9593602220238]]) forces = [[ 1.40146506e-26 2.04321678e-25 7.54904228e-09] [-6.95397558e-27 -1.01383046e-25 -3.74578413e-09] [-3.05810232e-27 -4.45845290e-26 -1.64725789e-09] [ 3.89912569e-27 5.68459341e-26 2.10027817e-09] [ 1.57795951e-26 2.30053066e-25 8.49973603e-09] [-4.96202152e-27 -7.23420507e-26 -2.67281086e-09] [-1.70402731e-26 -2.48432680e-25 -9.17880483e-09] [ 5.95059876e-27 8.67546655e-26 3.20531157e-09] [-1.45711067e-27 -2.12434335e-26 -7.84877940e-10] [ 1.75557611e-26 2.55948055e-25 9.45647427e-09] [-8.70535387e-27 -1.26916650e-25 -4.68917039e-09] [-5.27899430e-27 -7.69632440e-26 -2.84354940e-09] [-6.60266475e-27 -9.62612326e-26 -3.55654928e-09] [-7.44676742e-27 -1.08567531e-25 -4.01122824e-09] [-7.73425812e-27 -1.12758901e-25 -4.16608614e-09] [ 1.39951162e-26 2.04036883e-25 7.53852003e-09] [ 4.24814045e-27 6.19342722e-26 2.28827624e-09] [-4.98280656e-27 -7.26450788e-26 -2.68400679e-09] [-8.61025025e-27 -1.25530121e-25 -4.63794247e-09] [ 8.98872895e-28 1.31048018e-26 4.84181140e-10] [-2.76276622e-27 -4.02787801e-26 -1.48817403e-09] [ 8.04964137e-27 1.17356920e-25 4.33596847e-09] [ 6.66750802e-27 9.72065923e-26 3.59147734e-09] [-5.82745089e-27 -8.49592743e-26 -3.13897752e-09] [ 7.60601931e-27 1.10889288e-25 4.09700984e-09] [-5.44226287e-27 -7.93435608e-26 -2.93149460e-09] [-2.42449808e-27 -3.53471185e-26 -1.30596467e-09] [-5.38286258e-27 -7.84775551e-26 -2.89949842e-09] [ 1.17586637e-26 1.71431309e-25 6.33384678e-09] [-1.20051491e-26 -1.75024856e-25 -6.46661702e-09] [-1.25037623e-26 -1.82294213e-25 -6.73519684e-09] [ 1.72477912e-26 2.51458116e-25 9.29058519e-09] [-4.99346908e-27 -7.28005293e-26 -2.68975020e-09] [ 1.68472269e-26 2.45818550e-25 9.08180597e-09] [-8.00771103e-27 -1.16745611e-25 -4.31338254e-09] [-3.41785214e-28 -4.98293754e-27 -1.84103843e-10] [ 1.07395392e-26 1.56573341e-25 5.78489168e-09] [ 1.31110182e-27 1.91147486e-26 7.06229741e-10] [-1.06540544e-27 -1.55327045e-26 -5.73884495e-10] [ 1.40476514e-27 2.04802801e-26 7.56681828e-10] [-4.72778902e-27 -6.89271402e-26 -2.54664068e-09] [-1.49792926e-26 -2.18385337e-25 -8.06865019e-09] [ 1.58975514e-26 2.31772770e-25 8.56327365e-09] [-9.56782926e-27 -1.39490808e-25 -5.15374587e-09] [-1.74784061e-27 -2.54820285e-26 -9.41480671e-10] [ 2.90692338e-27 4.23804688e-26 1.56582480e-09] [-8.49221722e-27 -1.23809299e-25 -4.57436355e-09] [-9.22514128e-27 -1.34494708e-25 -4.96915575e-09] [ 5.80129873e-27 8.45779981e-26 3.12489057e-09] [-6.53461852e-27 -9.52691766e-26 -3.51989593e-09] [ 1.18676064e-26 1.73019601e-25 6.39252917e-09] [-4.10645580e-27 -5.98686306e-26 -2.21195728e-09] [ 3.22792521e-28 4.70604023e-27 1.73873360e-10] [ 8.21356535e-27 1.19346153e-25 4.41029435e-09]] stress = [ 5.28227660e-12 5.28227660e-12 -1.38214288e-11 4.91585957e-27 -8.09868154e-27 1.91243012e-27] energy per atom = -0.340000000006568 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0