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 15:35:14 -98.309486 80.345977 BFGS: 1 15:35:14 -104.384182 27.313322 BFGS: 2 15:35:14 -105.928937 25.567774 BFGS: 3 15:35:14 -107.472501 19.178615 BFGS: 4 15:35:14 -108.644642 13.987873 BFGS: 5 15:35:14 -109.534037 9.399996 BFGS: 6 15:35:14 -110.212993 5.316630 BFGS: 7 15:35:14 -110.712124 3.118211 BFGS: 8 15:35:14 -111.110866 3.617223 BFGS: 9 15:35:14 -111.510191 4.154701 BFGS: 10 15:35:14 -111.928071 4.645730 BFGS: 11 15:35:14 -112.372440 5.036165 BFGS: 12 15:35:14 -112.840425 5.288389 BFGS: 13 15:35:14 -113.322049 5.369709 BFGS: 14 15:35:14 -113.805514 5.248131 BFGS: 15 15:35:14 -114.269296 5.085725 BFGS: 16 15:35:14 -114.689219 4.865842 BFGS: 17 15:35:14 -115.036144 4.324182 BFGS: 18 15:35:14 -115.274189 3.308614 BFGS: 19 15:35:14 -115.356429 1.287678 BFGS: 20 15:35:14 -115.367077 0.789277 BFGS: 21 15:35:14 -115.375340 0.558084 BFGS: 22 15:35:14 -115.379265 0.214742 BFGS: 23 15:35:14 -115.380022 0.096447 BFGS: 24 15:35:15 -115.380088 0.011427 BFGS: 25 15:35:15 -115.380092 0.004363 BFGS: 26 15:35:15 -115.380092 0.002059 BFGS: 27 15:35:15 -115.380092 0.000344 BFGS: 28 15:35:15 -115.380092 0.000011 BFGS: 29 15:35:15 -115.380092 0.000000 BFGS: 30 15:35:15 -115.380092 0.000000 Minimization converged after 30 steps. Maximum force component: 7.824822058772857e-09 eV/Angstrom Maximum stress component: 2.1350477212225792e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'N', 'N'] basis = [[5.67595196e-48 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [3.75707647e-34 0.00000000e+00 2.51858127e-01] [4.15963370e-34 1.62299778e-33 7.48141873e-01] [5.00000000e-01 5.00000000e-01 2.71221203e-01] [5.00000000e-01 5.00000000e-01 7.28778797e-01] [0.00000000e+00 4.50472377e-49 1.00000000e+00] [5.04529063e-48 0.00000000e+00 5.00000000e-01]] cellpar = Cell([[3.7972792565667177, 8.562250957444118e-35, -1.5027867883075105e-32], [5.263963569036386e-35, 3.797279256566717, 2.3718891095887273e-17], [-3.108159017591573e-32, 4.658765338091437e-17, 7.849083311465151]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-3.09855180e-41 4.64436525e-26 7.82482206e-09] [ 3.09855180e-41 -4.64436525e-26 -7.82482206e-09] [ 1.87220322e-31 1.85836503e-26 3.13097159e-09] [ 1.87220322e-31 -1.85836503e-26 -3.13097159e-09] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [-7.48098339e-11 -7.48098339e-11 2.13504772e-10 -7.71973635e-26 1.81962402e-32 -6.60220384e-48] energy per atom = -14.422511560154101 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0