element(s): ['Fe', 'Mn', 'Si'] AFLOW prototype label: A2BC_cF16_225_c_a_b Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['6.0454'] Parameter values for parameter set 1: ['5.7974'] model name: MEAM_LAMMPS_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Mn', 'Si'] representative atom coordinates = [[0.25 0.25 0.25] [0. 0. 0. ] [0.5 0.5 0.5 ]] spacegroup = 225 cell = [[6.0454, 0, 0], [0, 6.0454, 0], [0, 0, 6.0454]] ========================================= Step Time Energy fmax BFGS: 0 16:01:59 -41.622362 4.207361 BFGS: 1 16:01:59 -42.221988 3.790898 BFGS: 2 16:01:59 -42.760587 3.393546 BFGS: 3 16:01:59 -43.240972 3.014593 BFGS: 4 16:01:59 -43.665849 2.653335 BFGS: 5 16:01:59 -44.037824 2.309109 BFGS: 6 16:02:00 -44.359401 1.981257 BFGS: 7 16:02:00 -44.632989 1.669163 BFGS: 8 16:02:00 -44.860907 1.372212 BFGS: 9 16:02:00 -45.045381 1.089830 BFGS: 10 16:02:00 -45.188555 0.821445 BFGS: 11 16:02:00 -45.292488 0.566522 BFGS: 12 16:02:00 -45.359158 0.324528 BFGS: 13 16:02:00 -45.390468 0.094964 BFGS: 14 16:02:00 -45.393513 0.003515 BFGS: 15 16:02:00 -45.393517 0.000041 BFGS: 16 16:02:00 -45.393517 0.000000 BFGS: 17 16:02:00 -45.393517 0.000000 Minimization converged after 17 steps. Maximum force component: 2.2775152760286216e-30 eV/Angstrom Maximum stress component: 5.062914785276721e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Mn', 'Mn', 'Mn', 'Mn', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 7.50000000e-01] [2.50000000e-01 7.50000000e-01 2.50000000e-01] [7.50000000e-01 2.50000000e-01 2.50000000e-01] [0.00000000e+00 1.00000000e+00 1.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 1.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.00000000e+00 1.00000000e+00] [0.00000000e+00 5.00000000e-01 1.00000000e+00] [2.69825882e-50 1.00000000e+00 5.00000000e-01]] cellpar = Cell([[6.299113323679951, -4.1797330008989945e-32, -4.199197108083283e-33], [-4.4258309999041976e-32, 6.299113323679951, 2.9097288295367034e-18], [3.898027849880537e-33, 2.9097288295366972e-18, 6.299113323679951]]) forces = [[-9.44651222e-31 -3.36451120e-31 1.21316510e-32] [ 1.30536564e-30 -5.13573225e-31 1.94106416e-32] [-2.27751528e-30 -1.29404277e-31 -8.54068229e-31] [ 6.34080958e-31 -4.52914970e-32 -1.08699593e-30] [-1.46226833e-30 -4.14093687e-31 -4.85266039e-31] [ 2.71748982e-31 1.42344705e-31 -1.31749730e-30] [ 3.62331976e-31 2.83779536e-31 -4.59385184e-31] [-1.31992363e-30 7.76425662e-32 7.76425662e-32] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-5.06291479e-15 -5.06291479e-15 -5.06291479e-15 -5.14357699e-33 -8.28381419e-34 -5.14350064e-52] energy per atom = -2.8370948166590058 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe', 'Mn', 'Si'] representative atom coordinates = [[0.25 0.25 0.25] [0. 0. 0. ] [0.5 0.5 0.5 ]] spacegroup = 225 cell = [[5.7974, 0, 0], [0, 5.7974, 0], [0, 0, 5.7974]] ========================================= Step Time Energy fmax BFGS: 0 16:02:05 -26.550539 11.350466 BFGS: 1 16:02:05 -28.201160 10.662498 BFGS: 2 16:02:05 -29.750671 10.002175 BFGS: 3 16:02:05 -31.203145 9.368519 BFGS: 4 16:02:05 -32.562515 8.760621 BFGS: 5 16:02:05 -33.832573 8.177565 BFGS: 6 16:02:05 -35.016983 7.618491 BFGS: 7 16:02:05 -36.119278 7.082556 BFGS: 8 16:02:05 -37.142866 6.568939 BFGS: 9 16:02:05 -38.091037 6.076864 BFGS: 10 16:02:05 -38.966963 5.605554 BFGS: 11 16:02:05 -39.773705 5.154284 BFGS: 12 16:02:06 -40.514214 4.722331 BFGS: 13 16:02:06 -41.191336 4.309009 BFGS: 14 16:02:06 -41.807815 3.913652 BFGS: 15 16:02:06 -42.366297 3.535607 BFGS: 16 16:02:06 -42.869332 3.174260 BFGS: 17 16:02:06 -43.319378 2.828995 BFGS: 18 16:02:06 -43.718806 2.499238 BFGS: 19 16:02:06 -44.069896 2.184416 BFGS: 20 16:02:06 -44.374850 1.883988 BFGS: 21 16:02:06 -44.635786 1.597425 BFGS: 22 16:02:06 -44.854745 1.324212 BFGS: 23 16:02:06 -45.033693 1.063864 BFGS: 24 16:02:06 -45.174523 0.815893 BFGS: 25 16:02:06 -45.279057 0.579847 BFGS: 26 16:02:06 -45.349051 0.355274 BFGS: 27 16:02:06 -45.386192 0.141746 BFGS: 28 16:02:06 -45.393504 0.005895 BFGS: 29 16:02:06 -45.393517 0.000104 BFGS: 30 16:02:07 -45.393517 0.000000 BFGS: 31 16:02:07 -45.393517 0.000000 Minimization converged after 31 steps. Maximum force component: 2.652787679465118e-30 eV/Angstrom Maximum stress component: 7.475002642327592e-14 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Fe', 'Mn', 'Mn', 'Mn', 'Mn', 'Si', 'Si', 'Si', 'Si'] basis = [[0.25 0.25 0.25] [0.75 0.75 0.25] [0.75 0.25 0.75] [0.25 0.75 0.75] [0.25 0.25 0.75] [0.75 0.75 0.75] [0.25 0.75 0.25] [0.75 0.25 0.25] [0. 1. 1. ] [0. 0.5 0.5 ] [0.5 1. 0.5 ] [0.5 0.5 1. ] [0.5 0.5 0.5 ] [0.5 1. 1. ] [1. 0.5 1. ] [1. 1. 0.5 ]] cellpar = Cell([[6.29911332367986, 1.5586188523081243e-32, -2.1459193687316332e-33], [1.627784000638506e-32, 6.29911332367986, -4.506964566326566e-18], [1.876478145275938e-33, -4.506964566326568e-18, 6.29911332367986]]) forces = [[-1.55285132e-31 5.17617108e-32 2.08987907e-30] [-1.00288315e-30 4.20563900e-31 -1.76636838e-30] [ 1.03523422e-31 5.17617108e-31 -1.39756619e-30] [-5.69378819e-31 9.57591650e-31 -6.72902241e-31] [ 1.81165988e-31 1.29404277e-30 -5.17617108e-31] [-4.52914970e-31 -1.55285132e-31 -1.24228106e-30] [-7.24663951e-31 -3.49391548e-31 6.08200102e-31] [ 1.29404277e-32 3.62331976e-31 2.65278768e-30] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-7.47500264e-14 -7.47500264e-14 -7.47500264e-14 -2.17775695e-33 3.12908137e-33 2.88581028e-52] energy per atom = -2.8370948166590124 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0