element(s): ['Co'] AFLOW prototype label: A_tP28_136_f2ij Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'x3', 'y3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.8267', '0.53601006', '0.39891892', '0.46202824', '0.13579192', '0.73936315', '0.062161054', '0.17883161', '0.25183335'] model name: MEAM_LAMMPS_JeongParkDo_2018_PdCo__MO_101997554790_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Co', 'Co', 'Co'] representative atom coordinates = [[0.39891892 0.39891892 0. ] [0.46202824 0.13579192 0. ] [0.73936315 0.06216105 0. ] [0.17883161 0.17883161 0.25183335]] spacegroup = 136 cell = [[8.8267, 0, 0], [0, 8.8267, 0], [0, 0, 4.7312]] ========================================= Step Time Energy fmax BFGS: 0 16:48:16 -116.230848 1.480519 BFGS: 1 16:48:16 -116.394455 1.461400 BFGS: 2 16:48:17 -116.730254 1.424981 BFGS: 3 16:48:17 -117.012136 1.390883 BFGS: 4 16:48:17 -117.249368 1.352109 BFGS: 5 16:48:18 -117.452637 1.309659 BFGS: 6 16:48:18 -117.631374 1.264156 BFGS: 7 16:48:18 -117.793074 1.216102 BFGS: 8 16:48:18 -117.943277 1.165873 BFGS: 9 16:48:18 -118.085793 1.113743 BFGS: 10 16:48:18 -118.223060 1.059908 BFGS: 11 16:48:18 -118.356512 1.004506 BFGS: 12 16:48:19 -118.528748 1.819384 BFGS: 13 16:48:19 -118.784956 1.823632 BFGS: 14 16:48:19 -119.013767 1.202128 BFGS: 15 16:48:19 -119.177724 0.863590 BFGS: 16 16:48:19 -119.309824 0.698966 BFGS: 17 16:48:19 -119.423703 0.607465 BFGS: 18 16:48:19 -119.525066 0.547442 BFGS: 19 16:48:19 -119.616871 0.503150 BFGS: 20 16:48:19 -119.700672 0.468392 BFGS: 21 16:48:19 -119.776764 0.436375 BFGS: 22 16:48:19 -119.844446 0.406079 BFGS: 23 16:48:19 -119.902810 0.380599 BFGS: 24 16:48:19 -119.950920 0.363541 BFGS: 25 16:48:19 -119.987791 0.358362 BFGS: 26 16:48:20 -120.012409 0.366914 BFGS: 27 16:48:20 -120.023527 0.379358 BFGS: 28 16:48:20 -120.028572 0.370031 BFGS: 29 16:48:20 -120.040566 0.311585 BFGS: 30 16:48:20 -120.045544 0.265648 BFGS: 31 16:48:20 -120.051172 0.211595 BFGS: 32 16:48:20 -120.057915 0.166396 BFGS: 33 16:48:20 -120.067157 0.144041 BFGS: 34 16:48:20 -120.074535 0.138664 BFGS: 35 16:48:20 -120.079294 0.110806 BFGS: 36 16:48:20 -120.082717 0.117423 BFGS: 37 16:48:20 -120.086427 0.115441 BFGS: 38 16:48:20 -120.089699 0.093745 BFGS: 39 16:48:20 -120.092181 0.075560 BFGS: 40 16:48:20 -120.094726 0.072680 BFGS: 41 16:48:20 -120.098480 0.061316 BFGS: 42 16:48:20 -120.103091 0.071011 BFGS: 43 16:48:20 -120.106559 0.070010 BFGS: 44 16:48:21 -120.107995 0.050424 BFGS: 45 16:48:21 -120.108553 0.035020 BFGS: 46 16:48:21 -120.108992 0.036793 BFGS: 47 16:48:21 -120.109354 0.031617 BFGS: 48 16:48:21 -120.109548 0.023913 BFGS: 49 16:48:21 -120.109645 0.018812 BFGS: 50 16:48:21 -120.109713 0.016584 BFGS: 51 16:48:21 -120.109766 0.016491 BFGS: 52 16:48:21 -120.109806 0.017806 BFGS: 53 16:48:21 -120.109855 0.019184 BFGS: 54 16:48:21 -120.109943 0.019847 BFGS: 55 16:48:21 -120.110093 0.017653 BFGS: 56 16:48:21 -120.110262 0.012807 BFGS: 57 16:48:21 -120.110350 0.005053 BFGS: 58 16:48:21 -120.110366 0.000794 BFGS: 59 16:48:21 -120.110367 0.000203 BFGS: 60 16:48:21 -120.110367 0.000135 BFGS: 61 16:48:21 -120.110367 0.000077 BFGS: 62 16:48:21 -120.110367 0.000009 BFGS: 63 16:48:21 -120.110367 0.000002 BFGS: 64 16:48:21 -120.110367 0.000000 BFGS: 65 16:48:21 -120.110367 0.000000 BFGS: 66 16:48:21 -120.110367 0.000000 Minimization converged after 66 steps. Maximum force component: 5.887077659562368e-09 eV/Angstrom Maximum stress component: 1.5580730217065564e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co'] basis = [[4.00556093e-01 4.00556093e-01 2.12893727e-34] [5.99443907e-01 5.99443907e-01 0.00000000e+00] [9.94439067e-02 9.00556093e-01 5.00000000e-01] [9.00556093e-01 9.94439067e-02 5.00000000e-01] [4.72663211e-01 1.33143521e-01 1.57541358e-33] [5.27336789e-01 8.66856479e-01 0.00000000e+00] [3.66856479e-01 9.72663211e-01 5.00000000e-01] [6.33143521e-01 2.73367895e-02 5.00000000e-01] [2.73367895e-02 6.33143521e-01 5.00000000e-01] [9.72663211e-01 3.66856479e-01 5.00000000e-01] [1.33143521e-01 4.72663211e-01 0.00000000e+00] [8.66856479e-01 5.27336789e-01 5.91844561e-33] [7.57447350e-01 4.98754838e-02 3.86934349e-33] [2.42552650e-01 9.50124516e-01 0.00000000e+00] [4.50124516e-01 2.57447350e-01 5.00000000e-01] [5.49875484e-01 7.42552650e-01 5.00000000e-01] [7.42552650e-01 5.49875484e-01 5.00000000e-01] [2.57447350e-01 4.50124516e-01 5.00000000e-01] [4.98754838e-02 7.57447350e-01 4.93913447e-33] [9.50124516e-01 2.42552650e-01 0.00000000e+00] [1.96654876e-01 1.96654876e-01 2.52851601e-01] [8.03345124e-01 8.03345124e-01 2.52851601e-01] [3.03345124e-01 6.96654876e-01 7.52851601e-01] [6.96654876e-01 3.03345124e-01 7.52851601e-01] [3.03345124e-01 6.96654876e-01 2.47148399e-01] [6.96654876e-01 3.03345124e-01 2.47148399e-01] [1.96654876e-01 1.96654876e-01 7.47148399e-01] [8.03345124e-01 8.03345124e-01 7.47148399e-01]] cellpar = Cell([[8.427792328532357, -2.894013476955914e-35, -8.050387800333453e-32], [-2.9699615569167256e-35, 8.427792328532355, -1.6503490294906453e-18], [8.961415301059797e-32, -9.011458450463543e-19, 4.523219098777351]]) forces = [[-1.71222358e-09 -1.71222358e-09 3.35291428e-28] [ 1.71222358e-09 1.71222358e-09 -3.35291428e-28] [ 1.71222358e-09 -1.71222358e-09 3.35291428e-28] [-1.71222358e-09 1.71222358e-09 -3.35291428e-28] [-9.47584956e-10 5.88707766e-09 -1.15284851e-27] [ 9.47584956e-10 -5.88707766e-09 1.15282063e-27] [-5.88707766e-09 -9.47584956e-10 1.85558193e-28] [ 5.88707766e-09 9.47584956e-10 -1.85558193e-28] [ 9.47584956e-10 5.88707766e-09 -1.15282063e-27] [-9.47584956e-10 -5.88707766e-09 1.15284851e-27] [ 5.88707766e-09 -9.47584956e-10 1.85558193e-28] [-5.88707766e-09 9.47584956e-10 -1.85558193e-28] [ 1.22323300e-09 -2.47309827e-10 4.84287602e-29] [-1.22323300e-09 2.47309827e-10 -4.84287602e-29] [ 2.47309827e-10 1.22323300e-09 -2.39536205e-28] [-2.47309827e-10 -1.22323300e-09 2.39480452e-28] [-1.22323300e-09 -2.47309827e-10 4.84287602e-29] [ 1.22323300e-09 2.47309827e-10 -4.84287602e-29] [-2.47309827e-10 1.22323300e-09 -2.39480452e-28] [ 2.47309827e-10 -1.22323300e-09 2.39536205e-28] [-2.84437841e-10 -2.84437841e-10 -5.67064548e-10] [ 2.84437841e-10 2.84437841e-10 -5.67064548e-10] [ 2.84437841e-10 -2.84437841e-10 -5.67064548e-10] [-2.84437841e-10 2.84437841e-10 -5.67064548e-10] [ 2.84437841e-10 -2.84437841e-10 5.67064548e-10] [-2.84437841e-10 2.84437841e-10 5.67064548e-10] [-2.84437841e-10 -2.84437841e-10 5.67064548e-10] [ 2.84437841e-10 2.84437841e-10 5.67064548e-10]] stress = [-1.34097502e-10 -1.34097502e-10 1.55807302e-10 -2.60941192e-26 3.23339687e-34 5.25293235e-50] energy per atom = -4.2896559787829895 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0