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 16:06:58 -291.259839 46.1942 BFGS: 1 16:06:58 -297.662982 41.6356 BFGS: 2 16:06:58 -302.153229 38.4553 BFGS: 3 16:06:58 -306.225635 35.2425 BFGS: 4 16:06:58 -309.915896 32.1600 BFGS: 5 16:06:58 -313.425496 29.2391 BFGS: 6 16:06:58 -316.425265 26.7397 BFGS: 7 16:06:58 -319.084443 24.1672 BFGS: 8 16:06:58 -321.453418 21.8953 BFGS: 9 16:06:58 -323.522712 19.6892 BFGS: 10 16:06:58 -325.375425 17.7047 BFGS: 11 16:06:58 -326.988489 15.7844 BFGS: 12 16:06:58 -328.394434 14.0122 BFGS: 13 16:06:58 -329.613746 12.3520 BFGS: 14 16:06:58 -330.666005 10.7736 BFGS: 15 16:06:58 -331.563765 9.3224 BFGS: 16 16:06:58 -332.317372 7.9378 BFGS: 17 16:06:58 -332.942140 6.6641 BFGS: 18 16:06:58 -333.447317 5.4620 BFGS: 19 16:06:58 -333.844894 4.3452 BFGS: 20 16:06:58 -334.144723 3.3089 BFGS: 21 16:06:58 -334.358138 2.3444 BFGS: 22 16:06:58 -334.496872 1.4567 BFGS: 23 16:06:58 -334.568266 0.6540 BFGS: 24 16:06:58 -334.587720 0.3847 BFGS: 25 16:06:58 -334.591712 0.4200 BFGS: 26 16:06:58 -334.604677 0.3914 BFGS: 27 16:06:58 -334.609505 0.2361 BFGS: 28 16:06:58 -334.611215 0.1712 BFGS: 29 16:06:58 -334.612141 0.1548 BFGS: 30 16:06:58 -334.612971 0.0914 BFGS: 31 16:06:58 -334.613406 0.0560 BFGS: 32 16:06:58 -334.613495 0.0238 BFGS: 33 16:06:58 -334.613502 0.0079 BFGS: 34 16:06:58 -334.613503 0.0030 BFGS: 35 16:06:58 -334.613504 0.0021 BFGS: 36 16:06:58 -334.613505 0.0049 BFGS: 37 16:06:58 -334.613505 0.0054 BFGS: 38 16:06:58 -334.613506 0.0032 BFGS: 39 16:06:58 -334.613506 0.0011 BFGS: 40 16:06:58 -334.613506 0.0008 BFGS: 41 16:06:58 -334.613506 0.0009 BFGS: 42 16:06:58 -334.613506 0.0006 BFGS: 43 16:06:58 -334.613506 0.0002 BFGS: 44 16:06:58 -334.613506 0.0000 BFGS: 45 16:06:58 -334.613506 0.0000 BFGS: 46 16:06:59 -334.613506 0.0000 BFGS: 47 16:06:59 -334.613506 0.0000 BFGS: 48 16:06:59 -334.613506 0.0000 BFGS: 49 16:06:59 -334.613506 0.0000 BFGS: 50 16:06:59 -334.613506 0.0000 BFGS: 51 16:06:59 -334.613506 0.0000 Minimization converged after 51 steps. Maximum force component: 5.0064291137843526e-09 eV/Angstrom Maximum stress component: 6.441627630515498e-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 9.98181307e-35 5.53698161e-01] [3.55626804e-01 5.00000000e-01 5.53698161e-01] [3.55626804e-01 3.43818006e-34 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 6.65454204e-35 9.98591743e-01] [4.94403409e-01 5.00000000e-01 9.98591743e-01] [4.94403409e-01 4.87999750e-34 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([[6.938920418432712, -4.266841296148714e-19, 0.037607450277617895], [-5.594791729221848e-19, 8.682475511324085, -2.1498950999037522e-18], [1.7055571679457548, -1.6054731469269396e-18, 5.392076965791048]]) forces = [[-6.11259404e-10 3.22151591e-28 -1.02408236e-09] [-6.11259404e-10 3.22151591e-28 -1.02408236e-09] [ 1.22921464e-10 3.39524260e-28 -1.24436526e-09] [ 1.22921464e-10 3.39524260e-28 -1.24436526e-09] [-5.52871458e-11 7.19160420e-10 -2.15968993e-10] [-5.52871458e-11 -7.19160420e-10 -2.15968993e-10] [-5.52871458e-11 7.19160420e-10 -2.15968993e-10] [-5.52871458e-11 -7.19160420e-10 -2.15968993e-10] [-5.76957197e-10 -1.46398786e-29 1.76652093e-10] [-5.76957197e-10 -1.46398786e-29 1.76652093e-10] [-8.66962013e-11 -1.39046410e-27 5.00642911e-09] [-8.66962013e-11 -1.39046410e-27 5.00642911e-09] [ 6.31283140e-10 1.89699558e-09 -1.24135162e-09] [ 6.31283140e-10 -1.89699558e-09 -1.24135162e-09] [ 6.31283140e-10 1.89699558e-09 -1.24135162e-09] [ 6.31283140e-10 -1.89699558e-09 -1.24135162e-09]] stress = [-2.72180482e-11 -3.57548056e-11 6.44162763e-11 3.84090192e-30 6.21196669e-11 2.13903264e-30] energy per atom = -20.91334414927284 =============================================== 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.