element(s): ['Cu', 'Zr'] AFLOW prototype label: AB_mC16_8_2ab_2ab Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.4296', '1.2839835', '0.86047344', '73.7038', '0.12959904', '0.45200171', '0.6562937', '0.45622602', '0.0036132714', '0.0012528882', '0.50350774', '0.010389116', '0.71081887', '0.75012486', '0.17861355', '0.35028925', '0.75733369', '0.62617009'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Cu', 'Cu', 'Zr', 'Zr', 'Zr'] representative atom coordinates = [[0.87040096 0. 0.54799829] [0.3437063 0. 0.54377398] [0.28918113 0.75012486 0.82138645] [0.99638673 0. 0.99874711] [0.49649226 0. 0.98961088] [0.64971075 0.75733369 0.37382991]] spacegroup = 8 cell = [[6.4296, 0, 0], [0, 8.2555, 0], [1.55243638301, 0, 5.3102257510116]] ========================================= Step Time Energy fmax BFGS: 0 13:23:40 -291.259839 46.194211 BFGS: 1 13:23:40 -297.662982 41.635589 BFGS: 2 13:23:40 -302.153229 38.455308 BFGS: 3 13:23:40 -306.225635 35.242481 BFGS: 4 13:23:40 -309.915896 32.159998 BFGS: 5 13:23:40 -313.425496 29.239089 BFGS: 6 13:23:40 -316.425265 26.739658 BFGS: 7 13:23:40 -319.084443 24.167180 BFGS: 8 13:23:40 -321.453418 21.895267 BFGS: 9 13:23:41 -323.522712 19.689189 BFGS: 10 13:23:41 -325.375425 17.704657 BFGS: 11 13:23:41 -326.988489 15.784359 BFGS: 12 13:23:41 -328.394434 14.012223 BFGS: 13 13:23:41 -329.613746 12.351951 BFGS: 14 13:23:42 -330.666005 10.773645 BFGS: 15 13:23:42 -331.563765 9.322404 BFGS: 16 13:23:42 -332.317372 7.937785 BFGS: 17 13:23:42 -332.942140 6.664109 BFGS: 18 13:23:42 -333.447317 5.462021 BFGS: 19 13:23:43 -333.844894 4.345239 BFGS: 20 13:23:43 -334.144723 3.308904 BFGS: 21 13:23:43 -334.358138 2.344388 BFGS: 22 13:23:43 -334.496872 1.456673 BFGS: 23 13:23:44 -334.568266 0.653999 BFGS: 24 13:23:44 -334.587720 0.384690 BFGS: 25 13:23:44 -334.591712 0.419992 BFGS: 26 13:23:45 -334.604677 0.391382 BFGS: 27 13:23:45 -334.609505 0.236095 BFGS: 28 13:23:45 -334.611215 0.171150 BFGS: 29 13:23:45 -334.612141 0.154812 BFGS: 30 13:23:45 -334.612971 0.091357 BFGS: 31 13:23:45 -334.613406 0.055958 BFGS: 32 13:23:45 -334.613495 0.023783 BFGS: 33 13:23:45 -334.613502 0.007917 BFGS: 34 13:23:45 -334.613503 0.002968 BFGS: 35 13:23:45 -334.613504 0.002142 BFGS: 36 13:23:45 -334.613505 0.004858 BFGS: 37 13:23:45 -334.613505 0.005439 BFGS: 38 13:23:45 -334.613506 0.003250 BFGS: 39 13:23:45 -334.613506 0.001128 BFGS: 40 13:23:45 -334.613506 0.000835 BFGS: 41 13:23:46 -334.613506 0.000891 BFGS: 42 13:23:46 -334.613506 0.000630 BFGS: 43 13:23:46 -334.613506 0.000186 BFGS: 44 13:23:46 -334.613506 0.000018 BFGS: 45 13:23:46 -334.613506 0.000005 BFGS: 46 13:23:46 -334.613506 0.000002 BFGS: 47 13:23:47 -334.613506 0.000000 BFGS: 48 13:23:47 -334.613506 0.000000 BFGS: 49 13:23:47 -334.613506 0.000000 BFGS: 50 13:23:47 -334.613506 0.000000 BFGS: 51 13:23:47 -334.613506 0.000000 Minimization converged after 51 steps. Maximum force component: 5.006294617342302e-09 eV/Angstrom Maximum stress component: 6.441809619363485e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr', 'Zr'] basis = [[8.55626804e-01 1.49727196e-34 5.53698161e-01] [3.55626804e-01 5.00000000e-01 5.53698161e-01] [3.55626804e-01 4.43636136e-35 5.53698161e-01] [8.55626804e-01 5.00000000e-01 5.53698161e-01] [2.90565698e-01 7.50000000e-01 8.13942584e-01] [2.90565698e-01 2.50000000e-01 8.13942584e-01] [7.90565698e-01 2.50000000e-01 8.13942584e-01] [7.90565698e-01 7.50000000e-01 8.13942584e-01] [9.94403409e-01 2.10727165e-34 9.98591743e-01] [4.94403409e-01 5.00000000e-01 9.98591743e-01] [4.94403409e-01 0.00000000e+00 9.98591743e-01] [9.94403409e-01 5.00000000e-01 9.98591743e-01] [6.51789094e-01 7.50000000e-01 3.69049002e-01] [6.51789094e-01 2.50000000e-01 3.69049002e-01] [1.51789094e-01 2.50000000e-01 3.69049002e-01] [1.51789094e-01 7.50000000e-01 3.69049002e-01]] cellpar = Cell([[6.938920418432713, -9.725398812543997e-22, 0.03760745027758296], [1.3070244031389763e-20, 8.682475511324089, 5.531741029993605e-19], [1.7055571679457855, 4.0659291194930916e-19, 5.3920769657910395]]) forces = [[-6.11237388e-10 -7.70643079e-29 -1.02409163e-09] [-6.11237388e-10 -7.70643079e-29 -1.02409163e-09] [ 1.22926322e-10 -9.41092045e-29 -1.24427385e-09] [ 1.22926322e-10 -9.41092045e-29 -1.24427385e-09] [-5.52267476e-11 7.19184802e-10 -2.16084330e-10] [-5.52267476e-11 -7.19184802e-10 -2.16084330e-10] [-5.52267476e-11 7.19184802e-10 -2.16084330e-10] [-5.52267476e-11 -7.19184802e-10 -2.16084330e-10] [-5.77058909e-10 1.36795998e-29 1.76798463e-10] [-5.77058909e-10 1.36795998e-29 1.76798463e-10] [-8.69818495e-11 3.78421172e-28 5.00629462e-09] [-8.69818495e-11 3.78421172e-28 5.00629462e-09] [ 6.31404864e-10 1.89692893e-09 -1.24128114e-09] [ 6.31404864e-10 -1.89692893e-09 -1.24128114e-09] [ 6.31404864e-10 1.89692893e-09 -1.24128114e-09] [ 6.31404864e-10 -1.89692893e-09 -1.24128114e-09]] stress = [-2.72147698e-11 -3.57498101e-11 6.44180962e-11 -8.97382947e-32 6.21244223e-11 -4.99650849e-32] energy per atom = -20.913344149272856 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_mC16_8_2ab_2ab, while relaxed is AB_oC8_63_c_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.