element(s): ['C'] AFLOW prototype label: A_hR4_166_2c Parameter names: ['a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.467734', '14.757233', '0.94637264', '0.72030293'] model name: MEAM_LAMMPS_AgrawalMirzaeifar_2021_CuC__MO_028979335952_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0. 0. 0.44637264] [0. 0. 0.22030293]] spacegroup = 166 cell = [[2.4677, 0, 0], [-1.23385, 2.1370908889189, 0], [0, 0, 36.4169]] ========================================= Step Time Energy fmax BFGS: 0 15:07:05 -88.408926 4.140135 BFGS: 1 15:07:05 -89.895899 2.148759 BFGS: 2 15:07:05 -90.030117 1.304761 BFGS: 3 15:07:05 -90.145868 0.768266 BFGS: 4 15:07:05 -90.217843 0.759561 BFGS: 5 15:07:05 -90.291391 0.849887 BFGS: 6 15:07:05 -90.416555 0.933371 BFGS: 7 15:07:05 -90.537083 0.912028 BFGS: 8 15:07:05 -90.649610 0.854540 BFGS: 9 15:07:05 -90.752829 0.785792 BFGS: 10 15:07:05 -90.846627 0.715493 BFGS: 11 15:07:05 -90.931402 0.647586 BFGS: 12 15:07:05 -91.007753 0.583687 BFGS: 13 15:07:05 -91.076339 0.524408 BFGS: 14 15:07:05 -91.148578 0.717496 BFGS: 15 15:07:05 -91.297245 0.405369 BFGS: 16 15:07:05 -91.356178 0.409110 BFGS: 17 15:07:05 -91.402958 0.337111 BFGS: 18 15:07:05 -91.443034 0.320065 BFGS: 19 15:07:05 -91.613094 0.123636 BFGS: 20 15:07:05 -91.615026 0.110245 BFGS: 21 15:07:05 -91.622243 0.028166 BFGS: 22 15:07:05 -91.622809 0.013737 BFGS: 23 15:07:05 -91.622814 0.013036 BFGS: 24 15:07:05 -91.622863 0.000004 BFGS: 25 15:07:05 -91.622863 0.000000 BFGS: 26 15:07:05 -91.622863 0.000000 Minimization converged after 26 steps. Maximum force component: 9.538699495365862e-15 eV/Angstrom Maximum stress component: 1.189687845227499e-15 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 5.16109791e-30 4.34188624e-01] [0.00000000e+00 1.03900403e-16 5.65811376e-01] [6.66666667e-01 3.33333333e-01 7.67521957e-01] [6.66666667e-01 3.33333333e-01 8.99144710e-01] [3.33333333e-01 6.66666667e-01 1.00855290e-01] [3.33333333e-01 6.66666667e-01 2.32478043e-01] [1.14897458e-17 7.37299701e-31 2.32478043e-01] [1.00000000e+00 8.84759642e-30 7.67521957e-01] [6.66666667e-01 3.33333333e-01 5.65811376e-01] [6.66666667e-01 3.33333333e-01 1.00855290e-01] [3.33333333e-01 6.66666667e-01 8.99144710e-01] [3.33333333e-01 6.66666667e-01 4.34188624e-01]] cellpar = Cell([[2.470903243730938, -5.913908284419063e-19, 2.3771949942071165e-15], [-1.235451621865469, 2.1398649793643654, -2.2850521643827892e-15], [3.607403468700072e-14, -1.931069537527841e-14, 39.06953841660362]]) forces = [[-9.13222359e-30 4.33951934e-30 -9.53869950e-15] [ 9.13222359e-30 -5.08976637e-30 9.53869950e-15] [-8.78028489e-30 4.43330022e-30 -9.53869950e-15] [ 9.02393476e-30 -5.08976637e-30 9.53869950e-15] [-9.13222359e-30 4.52708110e-30 -9.53869950e-15] [ 8.93933411e-30 -5.08976637e-30 9.53869950e-15] [-9.55184281e-30 5.08976637e-30 -9.53869950e-15] [ 9.72781217e-30 -5.27732813e-30 9.53869950e-15] [-9.24051242e-30 5.08976637e-30 -9.53869950e-15] [ 9.45709009e-30 -5.08976637e-30 9.53869950e-15] [-8.69906827e-30 4.15195758e-30 -9.53869950e-15] [ 9.13222359e-30 -4.90220462e-30 9.53869950e-15]] stress = [-1.18968785e-15 -1.18968785e-15 2.21166337e-29 -5.88018710e-31 1.09848383e-30 2.08970333e-31] energy per atom = -7.635238611225681 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0