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 17:36:33 -116.230848 1.4805 BFGS: 1 17:36:33 -116.394455 1.4614 BFGS: 2 17:36:33 -116.730254 1.4250 BFGS: 3 17:36:33 -117.012136 1.3909 BFGS: 4 17:36:33 -117.249368 1.3521 BFGS: 5 17:36:33 -117.452637 1.3097 BFGS: 6 17:36:33 -117.631374 1.2642 BFGS: 7 17:36:33 -117.793074 1.2161 BFGS: 8 17:36:33 -117.943277 1.1659 BFGS: 9 17:36:33 -118.085793 1.1137 BFGS: 10 17:36:33 -118.223060 1.0599 BFGS: 11 17:36:33 -118.356512 1.0045 BFGS: 12 17:36:33 -118.528748 1.8194 BFGS: 13 17:36:33 -118.784956 1.8236 BFGS: 14 17:36:33 -119.013767 1.2021 BFGS: 15 17:36:33 -119.177724 0.8636 BFGS: 16 17:36:33 -119.309824 0.6990 BFGS: 17 17:36:33 -119.423703 0.6075 BFGS: 18 17:36:33 -119.525066 0.5474 BFGS: 19 17:36:33 -119.616871 0.5031 BFGS: 20 17:36:33 -119.700672 0.4684 BFGS: 21 17:36:33 -119.776764 0.4364 BFGS: 22 17:36:33 -119.844446 0.4061 BFGS: 23 17:36:34 -119.902810 0.3806 BFGS: 24 17:36:34 -119.950920 0.3635 BFGS: 25 17:36:34 -119.987791 0.3584 BFGS: 26 17:36:34 -120.012409 0.3669 BFGS: 27 17:36:34 -120.023527 0.3794 BFGS: 28 17:36:34 -120.028572 0.3700 BFGS: 29 17:36:34 -120.040566 0.3116 BFGS: 30 17:36:34 -120.045544 0.2656 BFGS: 31 17:36:34 -120.051172 0.2116 BFGS: 32 17:36:35 -120.057915 0.1664 BFGS: 33 17:36:35 -120.067157 0.1440 BFGS: 34 17:36:35 -120.074535 0.1387 BFGS: 35 17:36:35 -120.079294 0.1108 BFGS: 36 17:36:35 -120.082717 0.1174 BFGS: 37 17:36:35 -120.086427 0.1154 BFGS: 38 17:36:35 -120.089699 0.0937 BFGS: 39 17:36:35 -120.092181 0.0756 BFGS: 40 17:36:35 -120.094726 0.0727 BFGS: 41 17:36:35 -120.098480 0.0613 BFGS: 42 17:36:35 -120.103091 0.0710 BFGS: 43 17:36:35 -120.106559 0.0700 BFGS: 44 17:36:35 -120.107995 0.0504 BFGS: 45 17:36:35 -120.108553 0.0350 BFGS: 46 17:36:35 -120.108992 0.0368 BFGS: 47 17:36:36 -120.109354 0.0316 BFGS: 48 17:36:36 -120.109548 0.0239 BFGS: 49 17:36:36 -120.109645 0.0188 BFGS: 50 17:36:36 -120.109713 0.0166 BFGS: 51 17:36:36 -120.109766 0.0165 BFGS: 52 17:36:36 -120.109806 0.0178 BFGS: 53 17:36:36 -120.109855 0.0192 BFGS: 54 17:36:36 -120.109943 0.0198 BFGS: 55 17:36:36 -120.110093 0.0177 BFGS: 56 17:36:36 -120.110262 0.0128 BFGS: 57 17:36:36 -120.110350 0.0051 BFGS: 58 17:36:36 -120.110366 0.0008 BFGS: 59 17:36:36 -120.110367 0.0002 BFGS: 60 17:36:36 -120.110367 0.0001 BFGS: 61 17:36:36 -120.110367 0.0001 BFGS: 62 17:36:36 -120.110367 0.0000 BFGS: 63 17:36:36 -120.110367 0.0000 BFGS: 64 17:36:36 -120.110367 0.0000 BFGS: 65 17:36:36 -120.110367 0.0000 BFGS: 66 17:36:36 -120.110367 0.0000 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