element(s): ['C', 'Si'] AFLOW prototype label: AB_hR16_160_8a_8a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'x14', 'x15', 'x16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0954993', '19.618736', '0.96872441', '0.84370239', '0.71888931', '0.55210798', '0.46882949', '0.34389457', '0.26040292', '0.093870175', '9.3737699e-05', '0.87501304', '0.75013702', '0.58335042', '0.50003876', '0.37516302', '0.29167551', '0.12510724'] 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.0000000e+00 0.0000000e+00 9.6872441e-01] [0.0000000e+00 0.0000000e+00 8.4370239e-01] [0.0000000e+00 0.0000000e+00 7.1888931e-01] [0.0000000e+00 0.0000000e+00 5.5210798e-01] [0.0000000e+00 0.0000000e+00 4.6882949e-01] [0.0000000e+00 0.0000000e+00 3.4389457e-01] [0.0000000e+00 0.0000000e+00 2.6040292e-01] [0.0000000e+00 0.0000000e+00 9.3870175e-02] [0.0000000e+00 0.0000000e+00 9.3737699e-05] [0.0000000e+00 0.0000000e+00 8.7501304e-01] [0.0000000e+00 0.0000000e+00 7.5013702e-01] [0.0000000e+00 0.0000000e+00 5.8335042e-01] [0.0000000e+00 0.0000000e+00 5.0003876e-01] [0.0000000e+00 0.0000000e+00 3.7516302e-01] [0.0000000e+00 0.0000000e+00 2.9167551e-01] [0.0000000e+00 0.0000000e+00 1.2510724e-01]] spacegroup = 160 cell = [[3.0955, 0, 0], [-1.54775, 2.6807816374147, 0], [0, 0, 60.7298]] ========================================= Step Time Energy fmax BFGS: 0 16:00:41 -16.286069 1.4702 BFGS: 1 16:00:41 -15.491407 7.9916 BFGS: 2 16:00:41 -16.296484 0.9939 BFGS: 3 16:00:41 -16.062573 3.9218 BFGS: 4 16:00:41 -16.309855 0.5237 BFGS: 5 16:00:41 -16.223400 2.4663 BFGS: 6 16:00:41 -16.313014 0.3631 BFGS: 7 16:00:41 -16.275107 2.0287 BFGS: 8 16:00:41 -16.314496 0.0699 BFGS: 9 16:00:41 -16.314000 0.2704 BFGS: 10 16:00:41 -16.314796 0.0592 BFGS: 11 16:00:42 -16.314441 0.1730 BFGS: 12 16:00:42 -16.315203 0.0556 BFGS: 13 16:00:42 -16.314796 0.2897 BFGS: 14 16:00:42 -16.315719 0.0876 BFGS: 15 16:00:42 -16.315535 0.1445 BFGS: 16 16:00:42 -16.316142 0.0423 BFGS: 17 16:00:42 -16.316261 0.0381 BFGS: 18 16:00:42 -16.316362 0.0322 BFGS: 19 16:00:42 -16.316430 0.0281 BFGS: 20 16:00:42 -16.316550 0.0272 BFGS: 21 16:00:42 -16.316670 0.0237 BFGS: 22 16:00:42 -16.316798 0.0210 BFGS: 23 16:00:42 -16.316888 0.0166 BFGS: 24 16:00:42 -16.316932 0.0132 BFGS: 25 16:00:43 -16.316947 0.0134 BFGS: 26 16:00:43 -16.316959 0.0136 BFGS: 27 16:00:43 -16.316984 0.0138 BFGS: 28 16:00:43 -16.317044 0.0219 BFGS: 29 16:00:43 -16.317195 0.0401 BFGS: 30 16:00:43 -16.317545 0.0647 BFGS: 31 16:00:43 -16.318235 0.0878 BFGS: 32 16:00:43 -16.318969 0.0858 BFGS: 33 16:00:43 -16.319663 0.0580 BFGS: 34 16:00:43 -16.319977 0.0128 BFGS: 35 16:00:43 -16.319998 0.0025 BFGS: 36 16:00:43 -16.320000 0.0003 BFGS: 37 16:00:43 -16.320000 0.0002 BFGS: 38 16:00:43 -16.320000 0.0002 BFGS: 39 16:00:43 -16.320000 0.0002 BFGS: 40 16:00:43 -16.320000 0.0001 BFGS: 41 16:00:44 -16.320000 0.0001 BFGS: 42 16:00:44 -16.320000 0.0000 BFGS: 43 16:00:44 -16.320000 0.0000 BFGS: 44 16:00:44 -16.320000 0.0000 BFGS: 45 16:00:44 -16.320000 0.0000 BFGS: 46 16:00:44 -16.320000 0.0000 BFGS: 47 16:00:44 -16.320000 0.0000 Minimization converged after 47 steps. Maximum force component: 2.3190046919789134e-09 eV/Angstrom Maximum stress component: 4.7751852736578925e-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', '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 = [[9.48190337e-19 0.00000000e+00 9.68812500e-01] [6.66666667e-01 3.33333333e-01 3.02145833e-01] [3.33333333e-01 6.66666667e-01 6.35479166e-01] [4.73851600e-18 0.00000000e+00 8.43812500e-01] [6.66666667e-01 3.33333333e-01 1.77145833e-01] [3.33333333e-01 6.66666667e-01 5.10479166e-01] [8.52250716e-18 0.00000000e+00 7.18812500e-01] [6.66666667e-01 3.33333333e-01 5.21458329e-02] [3.33333333e-01 6.66666667e-01 3.85479166e-01] [8.53102790e-17 0.00000000e+00 5.52145833e-01] [6.66666667e-01 3.33333333e-01 8.85479166e-01] [3.33333333e-01 6.66666667e-01 2.18812500e-01] [8.78350551e-17 0.00000000e+00 4.68812500e-01] [6.66666667e-01 3.33333333e-01 8.02145833e-01] [3.33333333e-01 6.66666667e-01 1.35479166e-01] [9.16227401e-17 0.00000000e+00 3.43812500e-01] [6.66666667e-01 3.33333333e-01 6.77145833e-01] [3.33333333e-01 6.66666667e-01 1.04791662e-02] [9.41539785e-17 1.00000000e+00 2.60479166e-01] [6.66666667e-01 3.33333333e-01 5.93812500e-01] [3.33333333e-01 6.66666667e-01 9.27145833e-01] [9.92027958e-17 1.00000000e+00 9.38124995e-02] [6.66666667e-01 3.33333333e-01 4.27145833e-01] [3.33333333e-01 6.66666667e-01 7.60479166e-01] [1.02045841e-16 1.00000000e+00 6.24995412e-05] [6.66666667e-01 3.33333333e-01 3.33395833e-01] [3.33333333e-01 6.66666667e-01 6.66729166e-01] [3.78926274e-18 0.00000000e+00 8.75062500e-01] [6.66666667e-01 3.33333333e-01 2.08395833e-01] [3.33333333e-01 6.66666667e-01 5.41729166e-01] [7.57516207e-18 0.00000000e+00 7.50062500e-01] [6.66666667e-01 3.33333333e-01 8.33958329e-02] [3.33333333e-01 6.66666667e-01 4.16729166e-01] [8.43630937e-17 0.00000000e+00 5.83395833e-01] [6.66666667e-01 3.33333333e-01 9.16729166e-01] [3.33333333e-01 6.66666667e-01 2.50062500e-01] [8.68888754e-17 0.00000000e+00 5.00062500e-01] [6.66666667e-01 3.33333333e-01 8.33395833e-01] [3.33333333e-01 6.66666667e-01 1.66729166e-01] [9.06747662e-17 0.00000000e+00 3.75062500e-01] [6.66666667e-01 3.33333333e-01 7.08395833e-01] [3.33333333e-01 6.66666667e-01 4.17291662e-02] [9.32058791e-17 1.00000000e+00 2.91729166e-01] [6.66666667e-01 3.33333333e-01 6.25062500e-01] [3.33333333e-01 6.66666667e-01 9.58395833e-01] [9.82557734e-17 1.00000000e+00 1.25062500e-01] [6.66666667e-01 3.33333333e-01 4.58395833e-01] [3.33333333e-01 6.66666667e-01 7.91729166e-01]] cellpar = Cell([[3.0826991815937688, 4.989673012879613e-18, -8.7633761124389e-18], [-1.5413495907968842, 2.6696958034857032, 8.746193245347332e-18], [4.938905213777446e-17, -1.2236241709251596e-16, 60.40832020250332]]) forces = [[-4.29665596e-28 1.06450556e-27 -5.25528954e-10] [-4.29665596e-28 1.06450556e-27 -5.25528954e-10] [-4.29665596e-28 1.06450556e-27 -5.25528954e-10] [ 1.89598789e-27 -4.69734994e-27 2.31900469e-09] [ 1.89598789e-27 -4.69734994e-27 2.31900469e-09] [ 1.89598789e-27 -4.69734994e-27 2.31900469e-09] [-1.38740215e-27 3.40945054e-27 -1.67579639e-09] [-1.38740215e-27 3.40945054e-27 -1.67579639e-09] [-1.38740215e-27 3.40945054e-27 -1.67579639e-09] [ 3.22589586e-28 -7.99222494e-28 3.94563049e-10] [ 3.22589586e-28 -7.99222494e-28 3.94563049e-10] [ 3.22589586e-28 -7.99222494e-28 3.94563049e-10] [-3.02576411e-28 7.49639432e-28 -3.70084704e-10] [-3.02576411e-28 7.49639432e-28 -3.70084704e-10] [-3.02576411e-28 7.49639432e-28 -3.70084704e-10] [ 1.21772594e-27 -3.01694167e-27 1.48941467e-09] [ 1.21772594e-27 -3.01694167e-27 1.48941467e-09] [ 1.21772594e-27 -3.01694167e-27 1.48941467e-09] [-4.08423148e-28 1.01187695e-27 -4.99547070e-10] [-4.08423148e-28 1.01187695e-27 -4.99547070e-10] [-4.08423148e-28 1.01187695e-27 -4.99547070e-10] [-1.00928943e-27 2.50053582e-27 -1.23447356e-09] [-1.00928943e-27 2.50053582e-27 -1.23447356e-09] [-1.00928943e-27 2.50053582e-27 -1.23447356e-09] [ 1.75444588e-27 -4.34667663e-27 2.14588303e-09] [ 1.75444588e-27 -4.34667663e-27 2.14588303e-09] [ 1.75444588e-27 -4.34667663e-27 2.14588303e-09] [-1.26290684e-27 3.12887830e-27 -1.54467594e-09] [-1.26290684e-27 3.12887830e-27 -1.54467594e-09] [-1.26290684e-27 3.12887830e-27 -1.54467594e-09] [ 2.30374019e-28 -5.70756484e-28 2.81773123e-10] [ 2.30374019e-28 -5.70756484e-28 2.81773123e-10] [ 2.30374019e-28 -5.70756484e-28 2.81773123e-10] [-1.02415036e-27 2.53735408e-27 -1.25265013e-09] [-1.02415036e-27 2.53735408e-27 -1.25265013e-09] [-1.02415036e-27 2.53735408e-27 -1.25265013e-09] [-6.93733943e-28 1.71874046e-27 -8.48514000e-10] [-6.93733943e-28 1.71874046e-27 -8.48514000e-10] [-6.93733943e-28 1.71874046e-27 -8.48514000e-10] [ 1.44185605e-27 -3.57222873e-27 1.76355079e-09] [ 1.44185605e-27 -3.57222873e-27 1.76355079e-09] [ 1.44185605e-27 -3.57222873e-27 1.76355079e-09] [ 1.93352774e-28 -4.79035570e-28 2.36492011e-10] [ 1.93352774e-28 -4.79035570e-28 2.36492011e-10] [ 1.93352774e-28 -4.79035570e-28 2.36492011e-10] [-5.55477218e-28 1.37620651e-27 -6.79410602e-10] [-5.55477218e-28 1.37620651e-27 -6.79410602e-10] [-5.55477218e-28 1.37620651e-27 -6.79410602e-10]] stress = [ 4.77518527e-11 4.77518527e-11 -3.71111289e-11 4.59068336e-27 -7.82321814e-27 -1.35010076e-26] energy per atom = -0.34000000000656616 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0