element(s): ['C'] AFLOW prototype label: A_hP12_194_bc2f Parameter names: ['a', 'c/a', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4678', '13.950077', '0.86916696', '0.13083843'] model name: MEAM_LAMMPS_JeongLee_2020_PdC__MO_068985622065_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.25 ] [0.33333333 0.66666667 0.25 ] [0.33333333 0.66666667 0.86916696] [0.33333333 0.66666667 0.13083843]] spacegroup = 194 cell = [[2.4678, 0, 0], [-1.2339, 2.1371774914592, 0], [0, 0, 34.426]] ========================================= Step Time Energy fmax BFGS: 0 15:26:18 -88.328451 0.6004 BFGS: 1 15:26:18 -88.359111 0.3338 BFGS: 2 15:26:18 -88.370698 0.2908 BFGS: 3 15:26:18 -88.374234 0.2651 BFGS: 4 15:26:19 -88.393387 0.1052 BFGS: 5 15:26:19 -88.394499 0.1041 BFGS: 6 15:26:19 -88.394989 0.1037 BFGS: 7 15:26:19 -88.399708 0.1371 BFGS: 8 15:26:19 -88.406013 0.1976 BFGS: 9 15:26:19 -88.412987 0.2329 BFGS: 10 15:26:19 -88.420541 0.2537 BFGS: 11 15:26:19 -88.428477 0.2644 BFGS: 12 15:26:19 -88.436611 0.2672 BFGS: 13 15:26:20 -88.444769 0.2627 BFGS: 14 15:26:20 -88.452775 0.2515 BFGS: 15 15:26:20 -88.460439 0.2332 BFGS: 16 15:26:20 -88.467544 0.2070 BFGS: 17 15:26:20 -88.473821 0.1715 BFGS: 18 15:26:20 -88.478894 0.1233 BFGS: 19 15:26:20 -88.482085 0.0530 BFGS: 20 15:26:20 -88.482579 0.0151 BFGS: 21 15:26:20 -88.482677 0.0035 BFGS: 22 15:26:20 -88.482692 0.0006 BFGS: 23 15:26:20 -88.482692 0.0001 BFGS: 24 15:26:20 -88.482692 0.0000 BFGS: 25 15:26:21 -88.482692 0.0000 BFGS: 26 15:26:21 -88.482692 0.0000 BFGS: 27 15:26:21 -88.482692 0.0000 Minimization converged after 27 steps. Maximum force component: 9.412411936015124e-10 eV/Angstrom Maximum stress component: 1.9734137491149513e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[5.52524193e-32 0.00000000e+00 2.50000000e-01] [1.14423576e-30 1.48479996e-30 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01] [3.33333333e-01 6.66666667e-01 8.61640336e-01] [6.66666667e-01 3.33333333e-01 3.61640336e-01] [6.66666667e-01 3.33333333e-01 1.38359664e-01] [3.33333333e-01 6.66666667e-01 6.38359664e-01] [3.33333333e-01 6.66666667e-01 1.37466228e-01] [6.66666667e-01 3.33333333e-01 6.37466228e-01] [6.66666667e-01 3.33333333e-01 8.62533772e-01] [3.33333333e-01 6.66666667e-01 3.62533772e-01]] cellpar = Cell([[2.4539281696990147, 3.4197740058491714e-18, 2.1686833689387297e-17], [-1.2269640848495074, 2.125164134021597, 1.3072419133230901e-15], [4.1976625335045664e-16, 2.1254054767311276e-14, 32.51327712195622]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 8.62336423e-49 4.36627419e-47 6.67928469e-32] [-1.20988000e-31 4.88967180e-31 3.02201669e-46] [ 4.83951999e-31 -5.58819634e-31 -3.33964235e-31] [-1.12786481e-26 -5.71030143e-25 -8.73531229e-10] [-1.12777407e-26 -5.71031435e-25 -8.73531229e-10] [ 1.12784666e-26 5.71030736e-25 8.73531229e-10] [ 1.12770753e-26 5.71031470e-25 8.73531229e-10] [-1.21522806e-26 -6.15292513e-25 -9.41241194e-10] [-1.21523613e-26 -6.15292932e-25 -9.41241194e-10] [ 1.21516051e-26 6.15293613e-25 9.41241194e-10] [ 1.21516757e-26 6.15293002e-25 9.41241194e-10]] stress = [-1.97341375e-11 -1.97341375e-11 -6.44304204e-12 2.11645045e-26 -7.08078101e-27 4.38947912e-27] energy per atom = -7.373557677770233 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0