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 15:45:37 -72.384149 2.2100 BFGS: 1 15:45:37 -72.560711 2.1728 BFGS: 2 15:45:37 -72.833843 2.1179 BFGS: 3 15:45:37 -73.098792 2.0634 BFGS: 4 15:45:37 -73.355130 2.0070 BFGS: 5 15:45:37 -73.602624 1.9486 BFGS: 6 15:45:37 -73.840883 1.8871 BFGS: 7 15:45:37 -74.069475 1.8220 BFGS: 8 15:45:37 -74.287994 1.7536 BFGS: 9 15:45:37 -74.496082 1.6823 BFGS: 10 15:45:37 -74.693417 1.6084 BFGS: 11 15:45:37 -74.879699 1.5318 BFGS: 12 15:45:37 -75.054656 1.4526 BFGS: 13 15:45:37 -75.218041 1.3707 BFGS: 14 15:45:37 -75.369643 1.2862 BFGS: 15 15:45:37 -75.509284 1.1991 BFGS: 16 15:45:37 -75.636822 1.1095 BFGS: 17 15:45:37 -75.752152 1.0174 BFGS: 18 15:45:37 -75.855210 0.9229 BFGS: 19 15:45:37 -75.945973 0.8260 BFGS: 20 15:45:37 -76.024469 0.7270 BFGS: 21 15:45:37 -76.090785 0.6259 BFGS: 22 15:45:37 -76.145089 0.5229 BFGS: 23 15:45:37 -76.187672 0.4184 BFGS: 24 15:45:37 -76.219032 0.3129 BFGS: 25 15:45:37 -76.240082 0.4042 BFGS: 26 15:45:37 -76.252798 0.4897 BFGS: 27 15:45:37 -76.260809 0.5354 BFGS: 28 15:45:37 -76.275567 0.5681 BFGS: 29 15:45:37 -76.296508 0.5592 BFGS: 30 15:45:37 -76.315124 0.5210 BFGS: 31 15:45:37 -76.332665 0.4690 BFGS: 32 15:45:37 -76.348967 0.4109 BFGS: 33 15:45:37 -76.363884 0.3510 BFGS: 34 15:45:37 -76.377437 0.2915 BFGS: 35 15:45:37 -76.389729 0.2337 BFGS: 36 15:45:37 -76.400846 0.1784 BFGS: 37 15:45:37 -76.410812 0.1636 BFGS: 38 15:45:37 -76.419559 0.1420 BFGS: 39 15:45:37 -76.426889 0.1123 BFGS: 40 15:45:37 -76.432379 0.0709 BFGS: 41 15:45:37 -76.434749 0.0392 BFGS: 42 15:45:37 -76.435382 0.0300 BFGS: 43 15:45:37 -76.435829 0.0079 BFGS: 44 15:45:37 -76.435858 0.0059 BFGS: 45 15:45:37 -76.435867 0.0050 BFGS: 46 15:45:37 -76.435882 0.0041 BFGS: 47 15:45:37 -76.435900 0.0034 BFGS: 48 15:45:37 -76.435911 0.0020 BFGS: 49 15:45:37 -76.435914 0.0010 BFGS: 50 15:45:37 -76.435914 0.0006 BFGS: 51 15:45:37 -76.435914 0.0006 BFGS: 52 15:45:37 -76.435914 0.0005 BFGS: 53 15:45:37 -76.435914 0.0004 BFGS: 54 15:45:37 -76.435914 0.0003 BFGS: 55 15:45:37 -76.435914 0.0003 BFGS: 56 15:45:37 -76.435914 0.0003 BFGS: 57 15:45:37 -76.435914 0.0003 BFGS: 58 15:45:37 -76.435914 0.0003 BFGS: 59 15:45:37 -76.435914 0.0002 BFGS: 60 15:45:37 -76.435914 0.0002 BFGS: 61 15:45:37 -76.435914 0.0002 BFGS: 62 15:45:37 -76.435914 0.0002 BFGS: 63 15:45:37 -76.435914 0.0002 BFGS: 64 15:45:37 -76.435914 0.0001 BFGS: 65 15:45:37 -76.435914 0.0000 BFGS: 66 15:45:38 -76.435914 0.0000 BFGS: 67 15:45:38 -76.435914 0.0000 BFGS: 68 15:45:38 -76.435914 0.0000 BFGS: 69 15:45:38 -76.435914 0.0000 BFGS: 70 15:45:38 -76.435914 0.0000 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.