element(s): ['Co', 'V'] AFLOW prototype label: A3B_oC16_63_cg_c Parameter names: ['a', 'b/a', 'c/a', 'y1', 'y2', 'x3', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.5539', '1.7369416', '0.73841805', '0.83561258', '0.33287364', '0.74675429', '0.58165123'] model name: MEAM_LAMMPS_OhSeolLee_2020_CoV__MO_771146361182_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Co', 'Co', 'V'] representative atom coordinates = [[0. 0.83561258 0.25 ] [0.24675429 0.08165123 0.25 ] [0. 0.33287364 0.25 ]] spacegroup = 63 cell = [[5.5539, 0, 0], [0, 9.6468, 0], [0, 0, 4.1011]] ========================================= Step Time Energy fmax BFGS: 0 21:21:47 -72.384149 2.209957 BFGS: 1 21:21:47 -72.560711 2.172781 BFGS: 2 21:21:47 -72.833843 2.117859 BFGS: 3 21:21:47 -73.098792 2.063435 BFGS: 4 21:21:47 -73.355130 2.006950 BFGS: 5 21:21:47 -73.602624 1.948629 BFGS: 6 21:21:47 -73.840883 1.887067 BFGS: 7 21:21:47 -74.069475 1.821959 BFGS: 8 21:21:47 -74.287994 1.753558 BFGS: 9 21:21:47 -74.496082 1.682292 BFGS: 10 21:21:47 -74.693417 1.608371 BFGS: 11 21:21:47 -74.879699 1.531795 BFGS: 12 21:21:47 -75.054656 1.452565 BFGS: 13 21:21:47 -75.218041 1.370694 BFGS: 14 21:21:47 -75.369643 1.286202 BFGS: 15 21:21:47 -75.509284 1.199124 BFGS: 16 21:21:48 -75.636822 1.109505 BFGS: 17 21:21:48 -75.752152 1.017400 BFGS: 18 21:21:48 -75.855210 0.922882 BFGS: 19 21:21:48 -75.945973 0.826040 BFGS: 20 21:21:48 -76.024469 0.726990 BFGS: 21 21:21:48 -76.090785 0.625884 BFGS: 22 21:21:48 -76.145089 0.522931 BFGS: 23 21:21:48 -76.187672 0.418444 BFGS: 24 21:21:48 -76.219032 0.312922 BFGS: 25 21:21:48 -76.240082 0.404213 BFGS: 26 21:21:48 -76.252798 0.489699 BFGS: 27 21:21:48 -76.260809 0.535431 BFGS: 28 21:21:48 -76.275567 0.568061 BFGS: 29 21:21:48 -76.296508 0.559244 BFGS: 30 21:21:48 -76.315124 0.521036 BFGS: 31 21:21:48 -76.332665 0.469034 BFGS: 32 21:21:48 -76.348967 0.410926 BFGS: 33 21:21:48 -76.363884 0.350999 BFGS: 34 21:21:48 -76.377437 0.291541 BFGS: 35 21:21:48 -76.389729 0.233688 BFGS: 36 21:21:48 -76.400846 0.178364 BFGS: 37 21:21:48 -76.410812 0.163589 BFGS: 38 21:21:48 -76.419559 0.142001 BFGS: 39 21:21:48 -76.426889 0.112296 BFGS: 40 21:21:48 -76.432379 0.070903 BFGS: 41 21:21:48 -76.434749 0.039159 BFGS: 42 21:21:48 -76.435382 0.030030 BFGS: 43 21:21:48 -76.435829 0.007886 BFGS: 44 21:21:48 -76.435858 0.005910 BFGS: 45 21:21:48 -76.435867 0.005032 BFGS: 46 21:21:48 -76.435882 0.004129 BFGS: 47 21:21:48 -76.435900 0.003375 BFGS: 48 21:21:48 -76.435911 0.001970 BFGS: 49 21:21:48 -76.435914 0.000998 BFGS: 50 21:21:48 -76.435914 0.000622 BFGS: 51 21:21:48 -76.435914 0.000613 BFGS: 52 21:21:48 -76.435914 0.000532 BFGS: 53 21:21:48 -76.435914 0.000393 BFGS: 54 21:21:48 -76.435914 0.000340 BFGS: 55 21:21:48 -76.435914 0.000303 BFGS: 56 21:21:48 -76.435914 0.000306 BFGS: 57 21:21:48 -76.435914 0.000296 BFGS: 58 21:21:48 -76.435914 0.000259 BFGS: 59 21:21:48 -76.435914 0.000215 BFGS: 60 21:21:48 -76.435914 0.000195 BFGS: 61 21:21:48 -76.435914 0.000207 BFGS: 62 21:21:48 -76.435914 0.000210 BFGS: 63 21:21:48 -76.435914 0.000177 BFGS: 64 21:21:48 -76.435914 0.000095 BFGS: 65 21:21:48 -76.435914 0.000042 BFGS: 66 21:21:48 -76.435914 0.000007 BFGS: 67 21:21:48 -76.435914 0.000001 BFGS: 68 21:21:48 -76.435914 0.000000 BFGS: 69 21:21:48 -76.435914 0.000000 BFGS: 70 21:21:48 -76.435914 0.000000 Minimization converged after 70 steps. Maximum force component: 2.403709874664674e-09 eV/Angstrom Maximum stress component: 5.10454861527595e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'Co', 'V', 'V', 'V', 'V'] basis = [[2.60783415e-35 8.33093199e-01 2.50000000e-01] [0.00000000e+00 1.66906801e-01 7.50000000e-01] [5.00000000e-01 3.33093199e-01 2.50000000e-01] [5.00000000e-01 6.66906801e-01 7.50000000e-01] [2.50360201e-01 8.34534004e-02 2.50000000e-01] [7.49639799e-01 9.16546600e-01 7.50000000e-01] [7.49639799e-01 8.34534004e-02 2.50000000e-01] [2.50360201e-01 9.16546600e-01 7.50000000e-01] [7.50360201e-01 5.83453400e-01 2.50000000e-01] [2.49639799e-01 4.16546600e-01 7.50000000e-01] [2.49639799e-01 5.83453400e-01 2.50000000e-01] [7.50360201e-01 4.16546600e-01 7.50000000e-01] [3.08198513e-37 3.33333333e-01 2.50000000e-01] [8.85308756e-38 6.66666667e-01 7.50000000e-01] [5.00000000e-01 8.33333333e-01 2.50000000e-01] [5.00000000e-01 1.66666667e-01 7.50000000e-01]] cellpar = Cell([[5.032482251803949, -3.3668412201877767e-38, 0.0], [-2.3400254380500248e-38, 8.716514947657856, 0.0], [0.0, 0.0, 4.074240768258684]]) forces = [[-6.20301329e-32 -1.44689750e-09 -2.51094473e-32] [ 6.20301329e-32 1.44689750e-09 5.02188947e-32] [-3.10150664e-32 -1.44689750e-09 -2.51094473e-32] [ 3.10150664e-32 1.44689750e-09 2.51094473e-32] [ 6.23623528e-10 -2.40370987e-09 0.00000000e+00] [-6.23623528e-10 2.40370987e-09 0.00000000e+00] [-6.23623528e-10 -2.40370987e-09 2.51094473e-32] [ 6.23623528e-10 2.40370987e-09 -1.25547237e-32] [ 6.23623528e-10 -2.40370987e-09 0.00000000e+00] [-6.23623528e-10 2.40370987e-09 0.00000000e+00] [-6.23623528e-10 -2.40370987e-09 1.25547237e-32] [ 6.23623528e-10 2.40370987e-09 -1.25547237e-32] [ 3.10150664e-32 -6.55395814e-10 -1.25547237e-32] [-1.55075332e-32 6.55395814e-10 -1.25547237e-32] [ 1.75946796e-48 -6.55395814e-10 -1.25547237e-32] [-1.75946796e-48 6.55395814e-10 0.00000000e+00]] stress = [ 5.10454862e-10 4.92289568e-10 -1.30960432e-10 0.00000000e+00 0.00000000e+00 -1.40496444e-34] energy per atom = -4.777244653960649 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3B_oC16_63_cg_c, while relaxed is A3B_hP8_194_h_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.