element(s): ['Cu', 'Pd'] AFLOW prototype label: A3B_tP28_99_4a3b7c_3a4b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16', 'z17', 'z18', 'z19', 'z20', 'z21'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.7346', '6.8826113', '0.42762471', '0.28539025', '0.14275575', '0.99865992', '0.85425445', '0.71049542', '0.56838314', '0.71015382', '0.56852204', '0.8539473', '0.99814282', '0.14221591', '0.28571418', '0.4277781', '0.78210762', '0.6392198', '0.49796739', '0.35670564', '0.21411737', '0.070511556', '0.92625171'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd'] representative atom coordinates = [[0. 0. 0.42762471] [0. 0. 0.28539025] [0. 0. 0.14275575] [0. 0. 0.99865992] [0.5 0.5 0.71015382] [0.5 0.5 0.56852204] [0.5 0.5 0.8539473 ] [0.5 0. 0.78210762] [0.5 0. 0.6392198 ] [0.5 0. 0.49796739] [0.5 0. 0.35670564] [0.5 0. 0.21411737] [0.5 0. 0.07051156] [0.5 0. 0.92625171] [0. 0. 0.85425445] [0. 0. 0.71049542] [0. 0. 0.56838314] [0.5 0.5 0.99814282] [0.5 0.5 0.14221591] [0.5 0.5 0.28571418] [0.5 0.5 0.4277781 ]] spacegroup = 99 cell = [[3.7346, 0, 0], [0, 3.7346, 0], [0, 0, 25.7038]] ========================================= Step Time Energy fmax BFGS: 0 15:57:44 -429.091021 3.4196 BFGS: 1 15:57:44 -429.514470 2.9250 BFGS: 2 15:57:44 -429.875520 2.4045 BFGS: 3 15:57:44 -430.158299 1.8765 BFGS: 4 15:57:44 -430.365933 1.3381 BFGS: 5 15:57:44 -430.498604 0.7960 BFGS: 6 15:57:44 -430.559315 0.6480 BFGS: 7 15:57:44 -430.563583 1.1026 BFGS: 8 15:57:44 -430.581750 0.7476 BFGS: 9 15:57:44 -430.595565 0.6183 BFGS: 10 15:57:44 -430.621673 0.7295 BFGS: 11 15:57:44 -430.642510 0.7431 BFGS: 12 15:57:44 -430.655143 0.5612 BFGS: 13 15:57:44 -430.660174 0.3299 BFGS: 14 15:57:44 -430.663179 0.2557 BFGS: 15 15:57:44 -430.666230 0.2834 BFGS: 16 15:57:44 -430.668620 0.1335 BFGS: 17 15:57:44 -430.669680 0.0653 BFGS: 18 15:57:44 -430.669742 0.0401 BFGS: 19 15:57:44 -430.669780 0.0087 BFGS: 20 15:57:44 -430.669781 0.0031 BFGS: 21 15:57:44 -430.669781 0.0004 BFGS: 22 15:57:44 -430.669781 0.0001 BFGS: 23 15:57:44 -430.669781 0.0001 BFGS: 24 15:57:45 -430.669781 0.0001 BFGS: 25 15:57:45 -430.669781 0.0001 BFGS: 26 15:57:45 -430.669781 0.0000 BFGS: 27 15:57:45 -430.669781 0.0000 BFGS: 28 15:57:45 -430.669781 0.0000 BFGS: 29 15:57:45 -430.669781 0.0000 BFGS: 30 15:57:45 -430.669781 0.0000 BFGS: 31 15:57:45 -430.669781 0.0000 BFGS: 32 15:57:45 -430.669781 0.0000 BFGS: 33 15:57:45 -430.669781 0.0000 Minimization converged after 33 steps. Maximum force component: 6.856450825047068e-09 eV/Angstrom Maximum stress component: 5.644117893279893e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Cu', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd'] basis = [[5.67510528e-54 1.00499726e-32 4.26695775e-01] [0.00000000e+00 0.00000000e+00 2.83850223e-01] [0.00000000e+00 0.00000000e+00 1.40992633e-01] [1.94097627e-34 2.00999452e-32 9.98147081e-01] [5.00000000e-01 5.00000000e-01 7.12421428e-01] [5.00000000e-01 5.00000000e-01 5.69575792e-01] [5.00000000e-01 5.00000000e-01 8.55267064e-01] [5.00000000e-01 0.00000000e+00 7.83850050e-01] [0.00000000e+00 5.00000000e-01 7.83850050e-01] [5.00000000e-01 0.00000000e+00 6.40992806e-01] [0.00000000e+00 5.00000000e-01 6.40992806e-01] [5.00000000e-01 0.00000000e+00 4.98135784e-01] [0.00000000e+00 5.00000000e-01 4.98135784e-01] [5.00000000e-01 3.34999087e-33 3.55278760e-01] [7.51581701e-37 5.00000000e-01 3.55278760e-01] [5.00000000e-01 0.00000000e+00 2.12421428e-01] [0.00000000e+00 5.00000000e-01 2.12421428e-01] [5.00000000e-01 2.51249315e-33 6.95640959e-02] [4.52253102e-36 5.00000000e-01 6.95640959e-02] [5.00000000e-01 6.69998174e-33 9.26707072e-01] [2.63319918e-36 5.00000000e-01 9.26707072e-01] [3.76158192e-36 0.00000000e+00 8.55287902e-01] [4.51389831e-36 0.00000000e+00 7.12421428e-01] [3.19807932e-36 6.69998174e-33 5.69554954e-01] [5.00000000e-01 5.00000000e-01 9.98126243e-01] [5.00000000e-01 5.00000000e-01 1.40992803e-01] [5.00000000e-01 5.00000000e-01 2.83850052e-01] [5.00000000e-01 5.00000000e-01 4.26716613e-01]] cellpar = Cell([[3.679398580304738, -5.2132615580701815e-36, -4.6729779685428836e-39], [3.902297948131692e-36, 3.6793985803047398, -2.6937090508872526e-17], [-1.3998760590689207e-37, -1.8808486548012271e-16, 25.755656053213805]]) forces = [[ 7.32042002e-48 9.83558655e-27 -1.34684938e-09] [ 3.72663051e-47 5.00703468e-26 -6.85645083e-09] [ 1.45126685e-30 3.39960113e-26 -4.65528989e-09] [ 7.25633424e-31 -3.70711876e-27 5.07639334e-10] [ 3.24400897e-47 4.35859294e-26 -5.96849833e-09] [ 2.51442547e-47 3.37833749e-26 -4.62617224e-09] [-1.06458745e-47 -1.43036082e-26 1.95868398e-09] [ 8.12278824e-48 1.09136343e-26 -1.49447331e-09] [ 8.12278824e-48 1.09136343e-26 -1.49447331e-09] [-1.45126685e-30 -1.10511568e-26 1.51330514e-09] [-2.90253369e-30 -1.10511568e-26 1.51330514e-09] [-2.17690027e-30 -2.57395917e-27 3.52468589e-10] [ 7.25633424e-31 -2.57250790e-27 3.52468589e-10] [ 1.81512611e-48 2.43877127e-27 -3.33956450e-10] [ 1.81512611e-48 2.43877127e-27 -3.33956450e-10] [ 1.45126685e-30 -4.76291478e-28 6.52216193e-11] [-3.54493721e-49 -4.76291478e-28 6.52216193e-11] [-1.45126685e-30 -1.13469249e-26 1.55380655e-09] [-1.45126685e-30 -1.13469249e-26 1.55380655e-09] [-1.08845014e-30 3.44855760e-27 -4.72232910e-10] [ 2.56668882e-48 3.44855760e-27 -4.72232910e-10] [ 1.51378728e-47 2.03389775e-26 -2.78514546e-09] [ 2.90253369e-30 -3.18010190e-26 4.35471565e-09] [-3.24866338e-47 -4.36484653e-26 5.97706177e-09] [ 7.25633424e-31 -1.05489381e-26 1.44453314e-09] [-2.33153750e-47 -3.13261244e-26 4.28968532e-09] [-1.97840026e-47 -2.65814352e-26 3.63996486e-09] [-9.22818961e-48 -1.23988320e-26 1.69785086e-09]] stress = [-5.64411789e-12 -5.64411789e-12 -4.31122397e-12 8.95198530e-29 1.11750071e-48 1.29310926e-63] energy per atom = -15.381063623592224 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A3B_tP28_99_4a3b7c_3a4b, while relaxed is A3B_tP28_123_aeg2h3i_c2gh. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.