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 16:34:38 -429.091021 3.419560 BFGS: 1 16:34:38 -429.514470 2.924962 BFGS: 2 16:34:39 -429.875520 2.404528 BFGS: 3 16:34:39 -430.158299 1.876501 BFGS: 4 16:34:39 -430.365933 1.338069 BFGS: 5 16:34:39 -430.498604 0.796011 BFGS: 6 16:34:39 -430.559315 0.647987 BFGS: 7 16:34:40 -430.563583 1.102643 BFGS: 8 16:34:40 -430.581750 0.747649 BFGS: 9 16:34:40 -430.595565 0.618344 BFGS: 10 16:34:40 -430.621673 0.729523 BFGS: 11 16:34:40 -430.642510 0.743052 BFGS: 12 16:34:41 -430.655143 0.561153 BFGS: 13 16:34:41 -430.660174 0.329876 BFGS: 14 16:34:41 -430.663179 0.255706 BFGS: 15 16:34:42 -430.666230 0.283430 BFGS: 16 16:34:42 -430.668620 0.133515 BFGS: 17 16:34:42 -430.669680 0.065252 BFGS: 18 16:34:42 -430.669742 0.040137 BFGS: 19 16:34:43 -430.669780 0.008750 BFGS: 20 16:34:43 -430.669781 0.003095 BFGS: 21 16:34:43 -430.669781 0.000449 BFGS: 22 16:34:44 -430.669781 0.000120 BFGS: 23 16:34:44 -430.669781 0.000067 BFGS: 24 16:34:44 -430.669781 0.000065 BFGS: 25 16:34:45 -430.669781 0.000057 BFGS: 26 16:34:46 -430.669781 0.000017 BFGS: 27 16:34:47 -430.669781 0.000004 BFGS: 28 16:34:48 -430.669781 0.000001 BFGS: 29 16:34:49 -430.669781 0.000000 BFGS: 30 16:34:50 -430.669781 0.000000 BFGS: 31 16:34:51 -430.669781 0.000000 BFGS: 32 16:34:51 -430.669781 0.000000 BFGS: 33 16:34:52 -430.669781 0.000000 Minimization converged after 33 steps. Maximum force component: 6.856247134321046e-09 eV/Angstrom Maximum stress component: 5.635726935113194e-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 = [[0.00000000e+00 6.54295091e-35 4.26695775e-01] [0.00000000e+00 3.59862300e-35 2.83850223e-01] [0.00000000e+00 2.61718037e-35 1.40992633e-01] [0.00000000e+00 1.30859018e-34 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 7.85154110e-35 7.83850050e-01] [2.97214552e-35 5.00000000e-01 7.83850050e-01] [5.00000000e-01 7.85154110e-35 6.40992806e-01] [2.44664039e-36 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 8.50583619e-35 3.55278760e-01] [0.00000000e+00 5.00000000e-01 3.55278760e-01] [5.00000000e-01 1.96288527e-35 2.12421428e-01] [3.92531600e-36 5.00000000e-01 2.12421428e-01] [5.00000000e-01 1.47216396e-35 6.95640959e-02] [0.00000000e+00 5.00000000e-01 6.95640959e-02] [5.00000000e-01 7.85154110e-35 9.26707072e-01] [0.00000000e+00 5.00000000e-01 9.26707072e-01] [0.00000000e+00 1.17773116e-34 8.55287902e-01] [0.00000000e+00 1.17773116e-34 7.12421428e-01] [1.97464684e-36 1.30859018e-34 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([[3.6793985803047415, -4.191214229313428e-37, -4.000800781680152e-39], [-1.3597903659920556e-36, 3.6793985803047407, 5.60104859264138e-20], [4.524127828466691e-53, 3.675383802060364e-19, 25.755656053213787]]) forces = [[-2.36652961e-63 -1.88616882e-29 -1.34717832e-09] [-1.20435901e-62 -9.72957974e-29 -6.85624713e-09] [-8.17783106e-63 -6.57085686e-29 -4.65544974e-09] [ 8.89530458e-64 7.59041677e-30 5.06482020e-10] [-1.04844709e-62 -8.59032448e-29 -5.96891476e-09] [-8.12601897e-63 -6.56515552e-29 -4.62602968e-09] [ 3.44051323e-63 2.72227833e-29 1.95851603e-09] [-2.62386220e-63 -2.21349427e-29 -1.49392469e-09] [-2.62402980e-63 -2.16814218e-29 -1.49392469e-09] [ 2.65774603e-63 2.23192371e-29 1.51319552e-09] [ 1.45126685e-30 2.08679702e-29 1.51319552e-09] [ 6.19634676e-64 5.03388794e-30 3.52755231e-10] [ 6.19835804e-64 4.48966287e-30 3.52755231e-10] [-5.86530508e-64 -5.12885699e-30 -3.33985512e-10] [-5.86530508e-64 -5.12885699e-30 -3.33985512e-10] [ 1.45126685e-30 9.29957860e-31 6.51678194e-11] [ 1.14605076e-64 5.67141148e-31 6.51678194e-11] [-1.45126685e-30 2.18273895e-29 1.55500310e-09] [ 2.73171976e-63 2.14645728e-29 1.55500310e-09] [ 1.45126685e-30 -7.09707173e-30 -4.71910324e-10] [-8.28937390e-64 -6.73425502e-30 -4.71910324e-10] [-4.89323544e-63 -3.86607358e-29 -2.78546790e-09] [ 7.64917269e-63 6.21415806e-29 4.35463958e-09] [ 1.45126685e-30 8.49256959e-29 5.97668629e-09] [ 2.53433298e-63 1.98610103e-29 1.44263169e-09] [ 7.53558715e-63 6.11278396e-29 4.28995676e-09] [ 6.39352821e-63 5.15768678e-29 3.63973049e-09] [ 2.98272217e-63 2.42315186e-29 1.69805031e-09]] stress = [-5.63572694e-12 -5.63572694e-12 -4.31077384e-12 1.51200311e-30 -8.32436243e-33 3.61011673e-51] energy per atom = -15.381063623592228 =============================================== 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.