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 16:35:05 -18.695208 20.870704 BFGS: 1 16:35:05 -20.427955 8.549782 BFGS: 2 16:35:05 -21.208910 7.045717 BFGS: 3 16:35:05 -21.883328 5.784174 BFGS: 4 16:35:05 -22.505743 4.657754 BFGS: 5 16:35:05 -23.082581 3.644759 BFGS: 6 16:35:05 -23.616233 2.736017 BFGS: 7 16:35:05 -24.110728 2.097810 BFGS: 8 16:35:05 -24.536384 2.139398 BFGS: 9 16:35:05 -24.883669 2.164656 BFGS: 10 16:35:05 -25.178999 2.168241 BFGS: 11 16:35:05 -25.437512 2.148578 BFGS: 12 16:35:06 -25.668014 2.106016 BFGS: 13 16:35:06 -25.875722 2.041524 BFGS: 14 16:35:06 -26.063766 1.955872 BFGS: 15 16:35:06 -26.233963 1.848810 BFGS: 16 16:35:06 -26.387191 1.718656 BFGS: 17 16:35:06 -26.523578 1.562552 BFGS: 18 16:35:07 -26.642675 1.377290 BFGS: 19 16:35:07 -26.743686 1.177272 BFGS: 20 16:35:07 -26.825775 1.182887 BFGS: 21 16:35:07 -26.888482 1.142085 BFGS: 22 16:35:07 -26.932770 1.031033 BFGS: 23 16:35:07 -26.962258 0.828859 BFGS: 24 16:35:07 -26.993506 0.539923 BFGS: 25 16:35:07 -27.031706 0.273682 BFGS: 26 16:35:07 -27.041628 0.144513 BFGS: 27 16:35:07 -27.042714 0.106156 BFGS: 28 16:35:07 -27.043068 0.070514 BFGS: 29 16:35:08 -27.043440 0.060408 BFGS: 30 16:35:08 -27.043745 0.090831 BFGS: 31 16:35:08 -27.043882 0.077451 BFGS: 32 16:35:08 -27.043932 0.043366 BFGS: 33 16:35:08 -27.043949 0.013363 BFGS: 34 16:35:08 -27.043953 0.001552 BFGS: 35 16:35:08 -27.043953 0.000478 BFGS: 36 16:35:08 -27.043953 0.000076 BFGS: 37 16:35:08 -27.043953 0.000002 BFGS: 38 16:35:08 -27.043953 0.000000 BFGS: 39 16:35:08 -27.043953 0.000000 BFGS: 40 16:35:08 -27.043953 0.000000 Minimization converged after 40 steps. Maximum force component: 2.975822293443955e-09 eV/Angstrom Maximum stress component: 2.419195554465953e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'N', 'N'] basis = [[0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.36407456e-35 0.00000000e+00 2.49474130e-01] [1.75645305e-34 1.56589101e-33 7.50525870e-01] [5.00000000e-01 5.00000000e-01 2.95664184e-01] [5.00000000e-01 5.00000000e-01 7.04335816e-01] [1.54408775e-64 5.21546477e-49 1.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01]] cellpar = Cell([[3.9357629456090413, -1.7606335326653022e-35, -4.1418574479174095e-33], [-1.8128553228192776e-35, 3.9357629456090435, 3.097450600088879e-17], [-1.8627427177549088e-32, 6.278253163741519e-17, 7.864271948626151]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-2.42560119e-32 2.37567767e-26 2.97582229e-09] [-1.81920089e-32 -2.37567585e-26 -2.97582229e-09] [ 3.21238661e-43 -1.08273827e-27 -1.35623034e-10] [-3.21238661e-43 1.08272008e-27 1.35623034e-10] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 2.41919555e-11 2.41919555e-11 -2.24916980e-11 -1.11299087e-26 -3.98229110e-34 -2.20817103e-49] energy per atom = -3.3804941479140536 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0