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_001 ==== 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 12:04:37 -116.230848 1.480519 BFGS: 1 12:04:38 -116.394455 1.461400 BFGS: 2 12:04:38 -116.730254 1.424981 BFGS: 3 12:04:39 -117.012136 1.390883 BFGS: 4 12:04:39 -117.249368 1.352109 BFGS: 5 12:04:39 -117.452637 1.309659 BFGS: 6 12:04:40 -117.631374 1.264156 BFGS: 7 12:04:40 -117.793074 1.216102 BFGS: 8 12:04:41 -117.943277 1.165873 BFGS: 9 12:04:41 -118.085793 1.113743 BFGS: 10 12:04:41 -118.223060 1.059908 BFGS: 11 12:04:42 -118.356512 1.004506 BFGS: 12 12:04:42 -118.528748 1.819384 BFGS: 13 12:04:43 -118.784956 1.823632 BFGS: 14 12:04:43 -119.013767 1.202128 BFGS: 15 12:04:43 -119.177724 0.863590 BFGS: 16 12:04:44 -119.309824 0.698966 BFGS: 17 12:04:44 -119.423703 0.607465 BFGS: 18 12:04:45 -119.525066 0.547442 BFGS: 19 12:04:45 -119.616871 0.503150 BFGS: 20 12:04:45 -119.700672 0.468392 BFGS: 21 12:04:46 -119.776764 0.436375 BFGS: 22 12:04:46 -119.844446 0.406079 BFGS: 23 12:04:47 -119.902810 0.380599 BFGS: 24 12:04:47 -119.950920 0.363541 BFGS: 25 12:04:47 -119.987791 0.358362 BFGS: 26 12:04:48 -120.012409 0.366914 BFGS: 27 12:04:48 -120.023527 0.379358 BFGS: 28 12:04:49 -120.028572 0.370031 BFGS: 29 12:04:49 -120.040566 0.311585 BFGS: 30 12:04:49 -120.045544 0.265648 BFGS: 31 12:04:50 -120.051172 0.211595 BFGS: 32 12:04:50 -120.057915 0.166396 BFGS: 33 12:04:51 -120.067157 0.144041 BFGS: 34 12:04:51 -120.074535 0.138664 BFGS: 35 12:04:51 -120.079294 0.110806 BFGS: 36 12:04:52 -120.082717 0.117423 BFGS: 37 12:04:52 -120.086427 0.115441 BFGS: 38 12:04:53 -120.089699 0.093745 BFGS: 39 12:04:53 -120.092181 0.075560 BFGS: 40 12:04:53 -120.094726 0.072680 BFGS: 41 12:04:54 -120.098480 0.061316 BFGS: 42 12:04:54 -120.103091 0.071011 BFGS: 43 12:04:54 -120.106559 0.070010 BFGS: 44 12:04:55 -120.107995 0.050424 BFGS: 45 12:04:55 -120.108553 0.035020 BFGS: 46 12:04:56 -120.108992 0.036793 BFGS: 47 12:04:56 -120.109354 0.031617 BFGS: 48 12:04:56 -120.109548 0.023913 BFGS: 49 12:04:57 -120.109645 0.018812 BFGS: 50 12:04:57 -120.109713 0.016584 BFGS: 51 12:04:58 -120.109766 0.016491 BFGS: 52 12:04:58 -120.109806 0.017806 BFGS: 53 12:04:58 -120.109855 0.019184 BFGS: 54 12:04:59 -120.109943 0.019847 BFGS: 55 12:04:59 -120.110093 0.017653 BFGS: 56 12:05:00 -120.110262 0.012807 BFGS: 57 12:05:00 -120.110350 0.005053 BFGS: 58 12:05:00 -120.110366 0.000794 BFGS: 59 12:05:01 -120.110367 0.000203 BFGS: 60 12:05:01 -120.110367 0.000135 BFGS: 61 12:05:01 -120.110367 0.000077 BFGS: 62 12:05:02 -120.110367 0.000009 BFGS: 63 12:05:02 -120.110367 0.000002 BFGS: 64 12:05:03 -120.110367 0.000000 BFGS: 65 12:05:03 -120.110367 0.000000 BFGS: 66 12:05:03 -120.110367 0.000000 Minimization converged after 66 steps. Maximum force component: 5.887086207412295e-09 eV/Angstrom Maximum stress component: 1.5580934275643506e-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 5.70555188e-33] [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 0.00000000e+00] [5.27336789e-01 8.66856479e-01 1.02188989e-33] [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 0.00000000e+00] [7.57447350e-01 4.98754838e-02 0.00000000e+00] [2.42552650e-01 9.50124516e-01 5.27976443e-33] [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 3.40629963e-34] [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, 5.4585480816008154e-36, -8.916649582196802e-32], [7.54237663551793e-36, 8.427792328532355, -4.873056923325027e-18], [1.253251353237066e-32, -2.6252417548502263e-18, 4.523219098777355]]) forces = [[-1.71222369e-09 -1.71222369e-09 9.90026947e-28] [ 1.71222369e-09 1.71222369e-09 -9.90022591e-28] [ 1.71222369e-09 -1.71222369e-09 9.90022591e-28] [-1.71222369e-09 1.71222369e-09 -9.90025204e-28] [-9.47583497e-10 5.88708621e-09 -3.40398652e-27] [ 9.47583497e-10 -5.88708621e-09 3.40399175e-27] [-5.88708621e-09 -9.47583497e-10 5.47907031e-28] [ 5.88708621e-09 9.47583497e-10 -5.47899627e-28] [ 9.47583497e-10 5.88708621e-09 -3.40398478e-27] [-9.47583497e-10 -5.88708621e-09 3.40398827e-27] [ 5.88708621e-09 -9.47583497e-10 5.47908338e-28] [-5.88708621e-09 9.47583497e-10 -5.47904853e-28] [ 1.22323262e-09 -2.47307059e-10 1.42982155e-28] [-1.22323262e-09 2.47307059e-10 -1.42985639e-28] [ 2.47307059e-10 1.22323262e-09 -7.07288688e-28] [-2.47307059e-10 -1.22323262e-09 7.07288688e-28] [-1.22323262e-09 -2.47307059e-10 1.43010031e-28] [ 1.22323262e-09 2.47307059e-10 -1.43004804e-28] [-2.47307059e-10 1.22323262e-09 -7.07302626e-28] [ 2.47307059e-10 -1.22323262e-09 7.07288688e-28] [-2.84437817e-10 -2.84437817e-10 -5.67059601e-10] [ 2.84437817e-10 2.84437817e-10 -5.67059601e-10] [ 2.84437817e-10 -2.84437817e-10 -5.67059601e-10] [-2.84437817e-10 2.84437817e-10 -5.67059601e-10] [ 2.84437817e-10 -2.84437817e-10 5.67059601e-10] [-2.84437817e-10 2.84437817e-10 5.67059601e-10] [-2.84437817e-10 -2.84437817e-10 5.67059601e-10] [ 2.84437817e-10 2.84437817e-10 5.67059601e-10]] stress = [-1.34096928e-10 -1.34096928e-10 1.55809343e-10 -7.23424827e-71 8.08349214e-35 -7.33899059e-63] energy per atom = -4.289655978782988 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0