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 15:53:32 -18.297655 1.7137 BFGS: 1 15:53:32 -16.637583 9.2153 BFGS: 2 15:53:32 -18.316805 1.5368 BFGS: 3 15:53:32 -17.877815 5.2884 BFGS: 4 15:53:32 -18.349015 0.6055 BFGS: 5 15:53:32 -18.279709 3.1389 BFGS: 6 15:53:32 -18.350487 0.4501 BFGS: 7 15:53:32 -18.298856 1.9919 BFGS: 8 15:53:32 -18.351552 0.4177 BFGS: 9 15:53:32 -18.310487 2.2264 BFGS: 10 15:53:32 -18.352856 0.3166 BFGS: 11 15:53:32 -18.340829 1.4267 BFGS: 12 15:53:33 -18.353278 0.1800 BFGS: 13 15:53:33 -18.345252 0.8629 BFGS: 14 15:53:33 -18.353631 0.1163 BFGS: 15 15:53:33 -18.349545 0.5563 BFGS: 16 15:53:33 -18.353875 0.0935 BFGS: 17 15:53:33 -18.352357 0.3852 BFGS: 18 15:53:33 -18.354073 0.0893 BFGS: 19 15:53:33 -18.352765 0.4331 BFGS: 20 15:53:33 -18.354255 0.0738 BFGS: 21 15:53:33 -18.353529 0.2717 BFGS: 22 15:53:33 -18.354455 0.1070 BFGS: 23 15:53:33 -18.352896 0.4856 BFGS: 24 15:53:33 -18.354782 0.0666 BFGS: 25 15:53:33 -18.354492 0.2153 BFGS: 26 15:53:33 -18.355198 0.0761 BFGS: 27 15:53:33 -18.354206 0.3727 BFGS: 28 15:53:33 -18.355882 0.1238 BFGS: 29 15:53:34 -18.355357 0.3203 BFGS: 30 15:53:34 -18.356375 0.1315 BFGS: 31 15:53:34 -18.354081 0.4950 BFGS: 32 15:53:34 -18.356690 0.0662 BFGS: 33 15:53:34 -18.355761 0.2564 BFGS: 34 15:53:34 -18.356718 0.0943 BFGS: 35 15:53:34 -18.355553 0.4080 BFGS: 36 15:53:34 -18.356801 0.0334 BFGS: 37 15:53:34 -18.356536 0.1571 BFGS: 38 15:53:34 -18.356814 0.0302 BFGS: 39 15:53:34 -18.356657 0.1366 BFGS: 40 15:53:34 -18.356824 0.0148 BFGS: 41 15:53:34 -18.356770 0.0657 BFGS: 42 15:53:34 -18.356833 0.0110 BFGS: 43 15:53:34 -18.356834 0.0268 BFGS: 44 15:53:34 -18.356850 0.0161 BFGS: 45 15:53:34 -18.356820 0.0999 BFGS: 46 15:53:34 -18.356941 0.0560 BFGS: 47 15:53:34 -18.356930 0.0920 BFGS: 48 15:53:35 -18.357082 0.0419 BFGS: 49 15:53:35 -18.357112 0.0973 BFGS: 50 15:53:35 -18.357360 0.1027 BFGS: 51 15:53:35 -18.357513 0.0953 BFGS: 52 15:53:35 -18.357976 0.0974 BFGS: 53 15:53:35 -18.358521 0.0797 BFGS: 54 15:53:35 -18.358959 0.1069 BFGS: 55 15:53:35 -18.359425 0.0710 BFGS: 56 15:53:35 -18.359609 0.0265 BFGS: 57 15:53:35 -18.359745 0.0294 BFGS: 58 15:53:35 -18.359823 0.0310 BFGS: 59 15:53:35 -18.359914 0.0236 BFGS: 60 15:53:35 -18.359947 0.0097 BFGS: 61 15:53:35 -18.359968 0.0102 BFGS: 62 15:53:35 -18.359983 0.0121 BFGS: 63 15:53:35 -18.359992 0.0089 BFGS: 64 15:53:35 -18.359995 0.0033 BFGS: 65 15:53:35 -18.359997 0.0028 BFGS: 66 15:53:35 -18.359998 0.0035 BFGS: 67 15:53:35 -18.359999 0.0027 BFGS: 68 15:53:36 -18.360000 0.0008 BFGS: 69 15:53:36 -18.360000 0.0002 BFGS: 70 15:53:36 -18.360000 0.0002 BFGS: 71 15:53:36 -18.360000 0.0003 BFGS: 72 15:53:36 -18.360000 0.0004 BFGS: 73 15:53:36 -18.360000 0.0004 BFGS: 74 15:53:36 -18.360000 0.0004 BFGS: 75 15:53:36 -18.360000 0.0005 BFGS: 76 15:53:36 -18.360000 0.0004 BFGS: 77 15:53:37 -18.360000 0.0002 BFGS: 78 15:53:37 -18.360000 0.0001 BFGS: 79 15:53:37 -18.360000 0.0001 BFGS: 80 15:53:37 -18.360000 0.0002 BFGS: 81 15:53:37 -18.360000 0.0002 BFGS: 82 15:53:37 -18.360000 0.0003 BFGS: 83 15:53:37 -18.360000 0.0001 BFGS: 84 15:53:37 -18.360000 0.0000 BFGS: 85 15:53:37 -18.360000 0.0000 BFGS: 86 15:53:37 -18.360000 0.0000 BFGS: 87 15:53:38 -18.360000 0.0000 BFGS: 88 15:53:38 -18.360000 0.0000 BFGS: 89 15:53:38 -18.360000 0.0000 BFGS: 90 15:53:38 -18.360000 0.0000 BFGS: 91 15:53:38 -18.360000 0.0000 BFGS: 92 15:53:38 -18.360000 0.0000 BFGS: 93 15:53:38 -18.360000 0.0000 BFGS: 94 15:53:38 -18.360000 0.0000 BFGS: 95 15:53:38 -18.360000 0.0000 BFGS: 96 15:53:38 -18.360000 0.0000 BFGS: 97 15:53:38 -18.360000 0.0000 BFGS: 98 15:53:39 -18.360000 0.0000 BFGS: 99 15:53:39 -18.360000 0.0000 BFGS: 100 15:53:39 -18.360000 0.0000 BFGS: 101 15:53:39 -18.360000 0.0000 BFGS: 102 15:53:39 -18.360000 0.0000 BFGS: 103 15:53:39 -18.360000 0.0000 BFGS: 104 15:53:39 -18.360000 0.0000 BFGS: 105 15:53:39 -18.360000 0.0000 BFGS: 106 15:53:39 -18.360000 0.0000 BFGS: 107 15:53:39 -18.360000 0.0000 BFGS: 108 15:53:39 -18.360000 0.0000 BFGS: 109 15:53:39 -18.360000 0.0000 BFGS: 110 15:53:39 -18.360000 0.0000 BFGS: 111 15:53:40 -18.360000 0.0000 BFGS: 112 15:53:40 -18.360000 0.0000 BFGS: 113 15:53:40 -18.360000 0.0000 BFGS: 114 15:53:40 -18.360000 0.0000 BFGS: 115 15:53:40 -18.360000 0.0000 BFGS: 116 15:53:40 -18.360000 0.0000 BFGS: 117 15:53:40 -18.360000 0.0000 BFGS: 118 15:53:40 -18.360000 0.0000 BFGS: 119 15:53:40 -18.360000 0.0000 BFGS: 120 15:53:40 -18.360000 0.0000 BFGS: 121 15:53:40 -18.360000 0.0000 BFGS: 122 15:53:40 -18.360000 0.0000 BFGS: 123 15:53:40 -18.360000 0.0000 BFGS: 124 15:53:41 -18.360000 0.0000 BFGS: 125 15:53:41 -18.360000 0.0000 BFGS: 126 15:53:41 -18.360000 0.0000 BFGS: 127 15:53:41 -18.360000 0.0000 BFGS: 128 15:53:41 -18.360000 0.0000 BFGS: 129 15:53:41 -18.360000 0.0000 BFGS: 130 15:53:41 -18.360000 0.0000 BFGS: 131 15:53:41 -18.360000 0.0000 BFGS: 132 15:53:41 -18.360000 0.0000 BFGS: 133 15:53:41 -18.360000 0.0000 BFGS: 134 15:53:41 -18.360000 0.0000 BFGS: 135 15:53:41 -18.360000 0.0000 BFGS: 136 15:53:42 -18.360000 0.0000 BFGS: 137 15:53:42 -18.360000 0.0000 BFGS: 138 15:53:42 -18.360000 0.0000 BFGS: 139 15:53:42 -18.360000 0.0000 BFGS: 140 15:53:42 -18.360000 0.0000 BFGS: 141 15:53:42 -18.360000 0.0000 BFGS: 142 15:53:42 -18.360000 0.0000 BFGS: 143 15:53:42 -18.360000 0.0000 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