element(s): ['C', 'Si'] AFLOW prototype label: AB_hR18_160_9a_9a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'x14', 'x15', 'x16', 'x17', 'x18'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0946001', '22.089018', '0.17601955', '0.32398992', '0.39810486', '0.47216688', '0.54633246', '0.62037419', '0.76856867', '0.91679384', '0.027799468', '0.88895532', '0.74070811', '0.5926269', '0.51853518', '0.44441089', '0.37031733', '0.29622678', '0.14813217', '0.99993749'] 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.17601955] [0. 0. 0.32398992] [0. 0. 0.39810486] [0. 0. 0.47216688] [0. 0. 0.54633246] [0. 0. 0.62037419] [0. 0. 0.76856867] [0. 0. 0.91679384] [0. 0. 0.02779947] [0. 0. 0.88895532] [0. 0. 0.74070811] [0. 0. 0.5926269 ] [0. 0. 0.51853518] [0. 0. 0.44441089] [0. 0. 0.37031733] [0. 0. 0.29622678] [0. 0. 0.14813217] [0. 0. 0.99993749]] spacegroup = 160 cell = [[3.0946, 0, 0], [-1.5473, 2.6800022145513, 0], [0, 0, 68.3567]] ========================================= Step Time Energy fmax BFGS: 0 13:17:29 -18.264522 2.027789 BFGS: 1 13:17:30 -15.724172 11.064081 BFGS: 2 13:17:31 -18.293790 1.805867 BFGS: 3 13:17:31 -17.781382 6.130257 BFGS: 4 13:17:31 -18.331444 0.901621 BFGS: 5 13:17:32 -17.965212 4.387373 BFGS: 6 13:17:33 -18.348532 0.416396 BFGS: 7 13:17:34 -18.291873 2.130523 BFGS: 8 13:17:34 -18.349405 0.370062 BFGS: 9 13:17:34 -18.310590 1.743596 BFGS: 10 13:17:34 -18.351706 0.095761 BFGS: 11 13:17:34 -18.350624 0.201750 BFGS: 12 13:17:35 -18.352101 0.092184 BFGS: 13 13:17:35 -18.352356 0.088716 BFGS: 14 13:17:35 -18.353014 0.207580 BFGS: 15 13:17:35 -18.351754 0.461815 BFGS: 16 13:17:35 -18.354600 0.108369 BFGS: 17 13:17:35 -18.353497 0.284356 BFGS: 18 13:17:35 -18.355261 0.046174 BFGS: 19 13:17:35 -18.355538 0.040187 BFGS: 20 13:17:36 -18.356047 0.046996 BFGS: 21 13:17:36 -18.356130 0.021546 BFGS: 22 13:17:36 -18.356208 0.016085 BFGS: 23 13:17:36 -18.356303 0.034961 BFGS: 24 13:17:36 -18.356442 0.048760 BFGS: 25 13:17:36 -18.356532 0.032163 BFGS: 26 13:17:36 -18.356561 0.012249 BFGS: 27 13:17:36 -18.356571 0.012208 BFGS: 28 13:17:36 -18.356586 0.015531 BFGS: 29 13:17:36 -18.356624 0.034507 BFGS: 30 13:17:36 -18.356721 0.063497 BFGS: 31 13:17:37 -18.356958 0.105872 BFGS: 32 13:17:37 -18.357483 0.156926 BFGS: 33 13:17:37 -18.358234 0.179898 BFGS: 34 13:17:37 -18.359004 0.162564 BFGS: 35 13:17:37 -18.359691 0.104619 BFGS: 36 13:17:37 -18.359981 0.020515 BFGS: 37 13:17:37 -18.359998 0.005052 BFGS: 38 13:17:37 -18.360000 0.000209 BFGS: 39 13:17:37 -18.360000 0.000136 BFGS: 40 13:17:37 -18.360000 0.000067 BFGS: 41 13:17:37 -18.360000 0.000039 BFGS: 42 13:17:38 -18.360000 0.000031 BFGS: 43 13:17:38 -18.360000 0.000023 BFGS: 44 13:17:38 -18.360000 0.000041 BFGS: 45 13:17:38 -18.360000 0.000041 BFGS: 46 13:17:38 -18.360000 0.000020 BFGS: 47 13:17:38 -18.360000 0.000004 BFGS: 48 13:17:38 -18.360000 0.000000 BFGS: 49 13:17:38 -18.360000 0.000000 BFGS: 50 13:17:38 -18.360000 0.000000 BFGS: 51 13:17:38 -18.360000 0.000000 Minimization converged after 51 steps. Maximum force component: 1.0189588432278167e-09 eV/Angstrom Maximum stress component: 3.1047143836853356e-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', '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 1.75925926e-01] [6.66666667e-01 3.33333333e-01 5.09259260e-01] [3.33333333e-01 6.66666667e-01 8.42592593e-01] [0.00000000e+00 0.00000000e+00 3.24074075e-01] [6.66666667e-01 3.33333333e-01 6.57407408e-01] [3.33333333e-01 6.66666667e-01 9.90740741e-01] [0.00000000e+00 0.00000000e+00 3.98148149e-01] [6.66666667e-01 3.33333333e-01 7.31481482e-01] [3.33333333e-01 6.66666667e-01 6.48148153e-02] [0.00000000e+00 0.00000000e+00 4.72222223e-01] [6.66666667e-01 3.33333333e-01 8.05555556e-01] [3.33333333e-01 6.66666667e-01 1.38888889e-01] [0.00000000e+00 0.00000000e+00 5.46296297e-01] [6.66666667e-01 3.33333333e-01 8.79629630e-01] [3.33333333e-01 6.66666667e-01 2.12962963e-01] [0.00000000e+00 0.00000000e+00 6.20370371e-01] [6.66666667e-01 3.33333333e-01 9.53703704e-01] [3.33333333e-01 6.66666667e-01 2.87037037e-01] [1.00000000e+00 0.00000000e+00 7.68518519e-01] [6.66666667e-01 3.33333333e-01 1.01851852e-01] [3.33333333e-01 6.66666667e-01 4.35185186e-01] [1.00000000e+00 0.00000000e+00 9.16666667e-01] [6.66666667e-01 3.33333333e-01 2.50000000e-01] [3.33333333e-01 6.66666667e-01 5.83333334e-01] [0.00000000e+00 0.00000000e+00 2.77777782e-02] [6.66666667e-01 3.33333333e-01 3.61111112e-01] [3.33333333e-01 6.66666667e-01 6.94444445e-01] [1.00000000e+00 0.00000000e+00 8.88888889e-01] [6.66666667e-01 3.33333333e-01 2.22222223e-01] [3.33333333e-01 6.66666667e-01 5.55555556e-01] [1.00000000e+00 0.00000000e+00 7.40740741e-01] [6.66666667e-01 3.33333333e-01 7.40740745e-02] [3.33333333e-01 6.66666667e-01 4.07407408e-01] [0.00000000e+00 5.90974376e-31 5.92592593e-01] [6.66666667e-01 3.33333333e-01 9.25925926e-01] [3.33333333e-01 6.66666667e-01 2.59259260e-01] [0.00000000e+00 0.00000000e+00 5.18518519e-01] [6.66666667e-01 3.33333333e-01 8.51851852e-01] [3.33333333e-01 6.66666667e-01 1.85185186e-01] [0.00000000e+00 0.00000000e+00 4.44444445e-01] [6.66666667e-01 3.33333333e-01 7.77777778e-01] [3.33333333e-01 6.66666667e-01 1.11111112e-01] [0.00000000e+00 7.38717970e-31 3.70370371e-01] [6.66666667e-01 3.33333333e-01 7.03703704e-01] [3.33333333e-01 6.66666667e-01 3.70370375e-02] [0.00000000e+00 0.00000000e+00 2.96296297e-01] [6.66666667e-01 3.33333333e-01 6.29629630e-01] [3.33333333e-01 6.66666667e-01 9.62962963e-01] [0.00000000e+00 0.00000000e+00 1.48148149e-01] [6.66666667e-01 3.33333333e-01 4.81481482e-01] [3.33333333e-01 6.66666667e-01 8.14814815e-01] [1.00000000e+00 5.90974376e-31 4.45040449e-10] [6.66666667e-01 3.33333333e-01 3.33333334e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01]] cellpar = Cell([[3.0826991812892905, 1.2626128135809759e-18, -2.0447362864923356e-17], [-1.5413495906446453, 2.6696958032220177, -2.37374001329351e-16], [-4.50594808260557e-16, -6.3022910208505434e-15, 67.95936022187738]]) forces = [[-4.60935121e-27 -6.45975917e-26 6.96493085e-10] [-4.60935121e-27 -6.45975917e-26 6.96493085e-10] [-4.60935121e-27 -6.45975917e-26 6.96493085e-10] [ 1.25827113e-27 1.75989397e-26 -1.89774270e-10] [ 1.25719032e-27 1.75989397e-26 -1.89774270e-10] [ 1.25827113e-27 1.75989397e-26 -1.89774270e-10] [-1.80919614e-27 -2.52205011e-26 2.72050530e-10] [-1.81676180e-27 -2.52214371e-26 2.72050530e-10] [-1.82000423e-27 -2.52214371e-26 2.72050530e-10] [ 1.58150839e-27 2.21803986e-26 -2.39177419e-10] [ 1.58367001e-27 2.21803986e-26 -2.39177419e-10] [ 1.58123819e-27 2.21803986e-26 -2.39177419e-10] [-3.36105308e-27 -4.68850386e-26 5.05614809e-10] [-3.36105308e-27 -4.68850386e-26 5.05614809e-10] [-3.35889146e-27 -4.68812946e-26 5.05614809e-10] [ 3.51057371e-28 4.91010034e-27 -5.29469801e-11] [ 3.51057371e-28 4.91010034e-27 -5.29469801e-11] [ 3.51327574e-28 4.91010034e-27 -5.29469801e-11] [-4.52195232e-28 -6.39263099e-27 6.88527753e-11] [-4.50033614e-28 -6.39263099e-27 6.88527753e-11] [-4.52195232e-28 -6.39263099e-27 6.88527753e-11] [ 6.75606073e-27 9.44906000e-26 -1.01895884e-09] [ 6.75822234e-27 9.44943441e-26 -1.01895884e-09] [ 6.75552032e-27 9.44910681e-26 -1.01895884e-09] [-3.52041806e-28 -4.92386923e-27 5.30954540e-11] [-3.52041806e-28 -4.92386923e-27 5.30954540e-11] [-3.49880187e-28 -4.92386923e-27 5.30954540e-11] [ 2.77909083e-27 3.88662981e-26 -4.19146495e-10] [ 2.78125245e-27 3.88700421e-26 -4.19146495e-10] [ 2.77909083e-27 3.88662981e-26 -4.19146495e-10] [-2.71949793e-27 -3.81007513e-26 4.10810645e-10] [-2.71949793e-27 -3.81044953e-26 4.10810645e-10] [-2.71949793e-27 -3.81007513e-26 4.10810645e-10] [ 2.66335353e-27 3.72512704e-26 -4.01690829e-10] [ 2.66335353e-27 3.72512704e-26 -4.01690829e-10] [ 2.66335353e-27 3.72512704e-26 -4.01690829e-10] [-2.46970261e-27 -3.45427518e-26 3.72484118e-10] [-2.47186423e-27 -3.45427518e-26 3.72484118e-10] [-2.46970261e-27 -3.45427518e-26 3.72484118e-10] [ 9.76416125e-28 1.37851683e-26 -1.48568565e-10] [ 9.76416125e-28 1.37851683e-26 -1.48568565e-10] [ 9.76416125e-28 1.37851683e-26 -1.48568565e-10] [-5.69222434e-28 -8.08991149e-27 8.71550239e-11] [-5.80030527e-28 -8.08242342e-27 8.71550239e-11] [-5.69222434e-28 -8.08991149e-27 8.71550239e-11] [ 1.66517626e-28 2.32901605e-27 -2.51144291e-11] [ 1.66517626e-28 2.32901605e-27 -2.51144291e-11] [ 1.67598436e-28 2.32901605e-27 -2.51144291e-11] [-2.44567105e-27 -3.43364719e-26 3.70178999e-10] [-2.44577238e-27 -3.43364719e-26 3.70178999e-10] [-2.44577238e-27 -3.43364719e-26 3.70178999e-10] [ 2.25683790e-27 3.16599425e-26 -3.41357609e-10] [ 2.25683790e-27 3.16599425e-26 -3.41357609e-10] [ 2.25899952e-27 3.16599425e-26 -3.41357609e-10]] stress = [-1.38147392e-12 -1.38147392e-12 -3.10471438e-12 -4.17863160e-27 6.48721983e-27 -5.69102936e-29] energy per atom = -0.3400000000065717 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0