element(s): ['Cu', 'Ti'] AFLOW prototype label: A3B_oP8_59_ae_b Parameter names: ['a', 'b/a', 'c/a', 'z1', 'z2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.4177', '1.1999683', '1.0464721', '0.32495712', '0.34899121', '0.4958112', '0.84578482'] model name: MEAM_LAMMPS_MirazDhariwalMeng_2020_CuNTi__MO_122936827583_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Cu', 'Ti'] representative atom coordinates = [[0. 0. 0.32495712] [0. 0.2458112 0.84578482] [0. 0.5 0.34899121]] spacegroup = 59 cell = [[4.4177, 0, 0], [0, 5.3011, 0], [0, 0, 4.623]] ========================================= Step Time Energy fmax BFGS: 0 22:18:28 -32.405359 0.312275 BFGS: 1 22:18:29 -32.409395 0.299605 BFGS: 2 22:18:29 -32.431236 0.163066 BFGS: 3 22:18:29 -32.434026 0.164314 BFGS: 4 22:18:29 -32.441928 0.079428 BFGS: 5 22:18:29 -32.442785 0.073456 BFGS: 6 22:18:30 -32.443431 0.065128 BFGS: 7 22:18:30 -32.444021 0.056431 BFGS: 8 22:18:30 -32.444599 0.046565 BFGS: 9 22:18:30 -32.444896 0.040670 BFGS: 10 22:18:30 -32.445107 0.035318 BFGS: 11 22:18:30 -32.445315 0.033272 BFGS: 12 22:18:31 -32.445475 0.023526 BFGS: 13 22:18:31 -32.445540 0.016632 BFGS: 14 22:18:31 -32.445563 0.014975 BFGS: 15 22:18:31 -32.445586 0.012493 BFGS: 16 22:18:31 -32.445627 0.018565 BFGS: 17 22:18:31 -32.445675 0.019763 BFGS: 18 22:18:32 -32.445705 0.012860 BFGS: 19 22:18:32 -32.445715 0.006992 BFGS: 20 22:18:32 -32.445720 0.006369 BFGS: 21 22:18:32 -32.445727 0.004815 BFGS: 22 22:18:32 -32.445734 0.004331 BFGS: 23 22:18:33 -32.445738 0.002859 BFGS: 24 22:18:33 -32.445739 0.002277 BFGS: 25 22:18:33 -32.445739 0.002051 BFGS: 26 22:18:33 -32.445740 0.001700 BFGS: 27 22:18:33 -32.445740 0.001214 BFGS: 28 22:18:33 -32.445740 0.001102 BFGS: 29 22:18:34 -32.445741 0.000439 BFGS: 30 22:18:34 -32.445741 0.000061 BFGS: 31 22:18:34 -32.445741 0.000005 BFGS: 32 22:18:34 -32.445741 0.000000 BFGS: 33 22:18:34 -32.445741 0.000000 BFGS: 34 22:18:34 -32.445741 0.000000 Minimization converged after 34 steps. Maximum force component: 4.878492034492231e-10 eV/Angstrom Maximum stress component: 8.036910939558085e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Ti', 'Ti'] basis = [[0.00000000e+00 0.00000000e+00 3.15619820e-01] [5.00000000e-01 5.00000000e-01 6.84380180e-01] [2.66865754e-33 2.46484096e-01 8.38338080e-01] [0.00000000e+00 7.53515904e-01 8.38338080e-01] [5.00000000e-01 7.46484096e-01 1.61661920e-01] [5.00000000e-01 2.53515904e-01 1.61661920e-01] [0.00000000e+00 5.00000000e-01 3.40694494e-01] [5.00000000e-01 0.00000000e+00 6.59305506e-01]] cellpar = Cell([4.349480957778754, 5.337175444522166, 4.612040869694094]) forces = [[ 0.00000000e+00 0.00000000e+00 -1.01284080e-10] [ 0.00000000e+00 0.00000000e+00 1.01284080e-10] [ 0.00000000e+00 1.51905708e-10 -7.99533970e-11] [ 0.00000000e+00 -1.51905708e-10 -7.99533970e-11] [ 3.35071825e-33 1.51905708e-10 7.99533970e-11] [ 0.00000000e+00 -1.51905708e-10 7.99533970e-11] [ 0.00000000e+00 0.00000000e+00 4.87849203e-10] [ 0.00000000e+00 0.00000000e+00 -4.87849203e-10]] stress = [-8.03691094e-12 -3.74849355e-12 2.82727837e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -4.055717577511453 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0