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: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== 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 15:29:15 -98.309486 80.345977 BFGS: 1 15:29:15 -104.384182 27.313322 BFGS: 2 15:29:15 -105.928937 25.567774 BFGS: 3 15:29:15 -107.472501 19.178615 BFGS: 4 15:29:15 -108.644642 13.987873 BFGS: 5 15:29:15 -109.534037 9.399996 BFGS: 6 15:29:15 -110.212993 5.316630 BFGS: 7 15:29:15 -110.712124 3.118211 BFGS: 8 15:29:15 -111.110866 3.617223 BFGS: 9 15:29:15 -111.510191 4.154701 BFGS: 10 15:29:15 -111.928071 4.645730 BFGS: 11 15:29:15 -112.372440 5.036165 BFGS: 12 15:29:15 -112.840425 5.288389 BFGS: 13 15:29:15 -113.322049 5.369709 BFGS: 14 15:29:15 -113.805514 5.248131 BFGS: 15 15:29:15 -114.269296 5.085725 BFGS: 16 15:29:15 -114.689219 4.865842 BFGS: 17 15:29:15 -115.036144 4.324182 BFGS: 18 15:29:15 -115.274189 3.308614 BFGS: 19 15:29:15 -115.356429 1.287678 BFGS: 20 15:29:15 -115.367077 0.789277 BFGS: 21 15:29:15 -115.375340 0.558084 BFGS: 22 15:29:15 -115.379265 0.214742 BFGS: 23 15:29:15 -115.380022 0.096447 BFGS: 24 15:29:15 -115.380088 0.011427 BFGS: 25 15:29:15 -115.380092 0.004363 BFGS: 26 15:29:15 -115.380092 0.002059 BFGS: 27 15:29:15 -115.380092 0.000344 BFGS: 28 15:29:15 -115.380092 0.000011 BFGS: 29 15:29:15 -115.380092 0.000000 BFGS: 30 15:29:16 -115.380092 0.000000 Minimization converged after 30 steps. Maximum force component: 7.825023172366954e-09 eV/Angstrom Maximum stress component: 2.135019626856907e-10 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] [4.86927507e-34 0.00000000e+00 2.51858127e-01] [0.00000000e+00 0.00000000e+00 7.48141873e-01] [5.00000000e-01 5.00000000e-01 2.71221203e-01] [5.00000000e-01 5.00000000e-01 7.28778797e-01] [1.00024961e-65 2.88302322e-48 1.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01]] cellpar = Cell([[3.797279256566717, 4.301373878864265e-37, -1.0171971106894293e-31], [-3.101764651040641e-36, 3.797279256566716, 2.923568736312759e-16], [5.332710859295398e-33, 5.810496338659243e-16, 7.849083311465149]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 5.31636427e-42 5.79268447e-25 7.82502317e-09] [-5.31636427e-42 -5.79268546e-25 -7.82502317e-09] [ 3.74440644e-31 2.31779138e-25 3.13097840e-09] [ 9.36101610e-32 -2.31779044e-25 -3.13097840e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-7.48137577e-11 -7.48137577e-11 2.13501963e-10 -1.98945341e-26 1.32336292e-32 -1.76466711e-48] energy per atom = -14.422511560154108 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0