element(s): ['Cu', 'N'] AFLOW prototype label: A3B_tP8_123_egh_ab Parameter names: ['a', 'c/a', 'z4', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7001', '1.9970271', '0.23873293', '0.16922847'] model name: MEAM_LAMMPS_MirazDhariwalMeng_2020_CuNTi__MO_122936827583_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Cu', 'Cu', 'N', 'N'] representative atom coordinates = [[0. 0.5 0.5 ] [0. 0. 0.23873293] [0.5 0.5 0.16922847] [0. 0. 0. ] [0. 0. 0.5 ]] spacegroup = 123 cell = [[3.7001, 0, 0], [0, 3.7001, 0], [0, 0, 7.3892]] ========================================= Step Time Energy fmax BFGS: 0 18:17:46 -18.695208 20.8707 BFGS: 1 18:17:46 -20.427955 8.5498 BFGS: 2 18:17:46 -21.208910 7.0457 BFGS: 3 18:17:46 -21.883328 5.7842 BFGS: 4 18:17:46 -22.505743 4.6578 BFGS: 5 18:17:46 -23.082581 3.6448 BFGS: 6 18:17:46 -23.616233 2.7360 BFGS: 7 18:17:46 -24.110728 2.0978 BFGS: 8 18:17:46 -24.536384 2.1394 BFGS: 9 18:17:46 -24.883669 2.1647 BFGS: 10 18:17:46 -25.178999 2.1682 BFGS: 11 18:17:46 -25.437512 2.1486 BFGS: 12 18:17:46 -25.668014 2.1060 BFGS: 13 18:17:46 -25.875722 2.0415 BFGS: 14 18:17:46 -26.063766 1.9559 BFGS: 15 18:17:46 -26.233963 1.8488 BFGS: 16 18:17:46 -26.387191 1.7187 BFGS: 17 18:17:46 -26.523578 1.5626 BFGS: 18 18:17:46 -26.642675 1.3773 BFGS: 19 18:17:46 -26.743686 1.1773 BFGS: 20 18:17:46 -26.825775 1.1829 BFGS: 21 18:17:46 -26.888482 1.1421 BFGS: 22 18:17:46 -26.932770 1.0310 BFGS: 23 18:17:46 -26.962258 0.8289 BFGS: 24 18:17:46 -26.993506 0.5399 BFGS: 25 18:17:46 -27.031706 0.2737 BFGS: 26 18:17:46 -27.041628 0.1445 BFGS: 27 18:17:46 -27.042714 0.1062 BFGS: 28 18:17:46 -27.043068 0.0705 BFGS: 29 18:17:46 -27.043440 0.0604 BFGS: 30 18:17:46 -27.043745 0.0908 BFGS: 31 18:17:46 -27.043882 0.0775 BFGS: 32 18:17:46 -27.043932 0.0434 BFGS: 33 18:17:46 -27.043949 0.0134 BFGS: 34 18:17:46 -27.043953 0.0016 BFGS: 35 18:17:47 -27.043953 0.0005 BFGS: 36 18:17:47 -27.043953 0.0001 BFGS: 37 18:17:47 -27.043953 0.0000 BFGS: 38 18:17:47 -27.043953 0.0000 BFGS: 39 18:17:47 -27.043953 0.0000 BFGS: 40 18:17:47 -27.043953 0.0000 Minimization converged after 40 steps. Maximum force component: 2.9758564258630635e-09 eV/Angstrom Maximum stress component: 2.4192918177255652e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'N', 'N'] basis = [[1.10344770e-48 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.34883652e-33 5.00000000e-01] [0.00000000e+00 0.00000000e+00 2.49474130e-01] [0.00000000e+00 2.34883652e-33 7.50525870e-01] [5.00000000e-01 5.00000000e-01 2.95664184e-01] [5.00000000e-01 5.00000000e-01 7.04335816e-01] [0.00000000e+00 0.00000000e+00 1.00000000e+00] [1.73848826e-49 2.34883652e-33 5.00000000e-01]] cellpar = Cell([[3.935762945609045, 4.120754428459407e-36, -2.0141016351780138e-32], [-5.0678280757325886e-36, 3.9357629456090426, -9.588412253904721e-18], [1.1822733294714359e-32, -1.9703102155287855e-17, 7.864271948626148]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.85120238e-32 -7.45568161e-27 2.97585643e-09] [ 4.85120237e-32 7.45569374e-27 -2.97585643e-09] [-2.03888539e-43 3.39792201e-28 -1.35623031e-10] [ 2.03888539e-43 -3.39790685e-28 1.35623031e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 2.41929182e-11 2.41929182e-11 -2.24942644e-11 -1.61235312e-26 1.99114555e-34 1.54620864e-49] energy per atom = -3.380494147914054 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0