element(s): ['Pd', 'Y'] AFLOW prototype label: A4B3_hR14_148_abf_f Parameter names: ['a', 'c/a', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['13.252151', '0.43431088', '0.062787469', '0.5496939', '0.22837139', '0.025421296', '0.27585984', '0.40526807'] model name: MEAM_LAMMPS_KoLee_2013_VPdY__MO_046547823135_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Pd', 'Pd', 'Pd', 'Y'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.5 ] [0.6147538 0.55083012 0.61361759] [0.16975167 0.21009511 0.2355164 ]] spacegroup = 148 cell = [[13.2522, 0, 0], [-6.6261, 11.476741856032, 0], [0, 0, 5.7556]] ========================================= Step Time Energy fmax BFGS: 0 21:55:25 -216.073340 0.531443 BFGS: 1 21:55:25 -216.158819 0.467185 BFGS: 2 21:55:25 -216.464922 0.340378 BFGS: 3 21:55:26 -216.492708 0.329291 BFGS: 4 21:55:26 -216.537194 0.309907 BFGS: 5 21:55:26 -216.597370 0.279163 BFGS: 6 21:55:26 -216.645125 0.251164 BFGS: 7 21:55:26 -216.672544 0.233365 BFGS: 8 21:55:27 -216.687329 0.220809 BFGS: 9 21:55:27 -216.702813 0.199787 BFGS: 10 21:55:27 -216.714230 0.175152 BFGS: 11 21:55:27 -216.720732 0.157071 BFGS: 12 21:55:28 -216.726951 0.139797 BFGS: 13 21:55:28 -216.736508 0.112242 BFGS: 14 21:55:28 -216.748250 0.091756 BFGS: 15 21:55:28 -216.757331 0.077626 BFGS: 16 21:55:28 -216.761588 0.051364 BFGS: 17 21:55:29 -216.763518 0.038923 BFGS: 18 21:55:29 -216.764772 0.030906 BFGS: 19 21:55:29 -216.765353 0.031471 BFGS: 20 21:55:29 -216.765528 0.032680 BFGS: 21 21:55:30 -216.765640 0.033502 BFGS: 22 21:55:30 -216.765843 0.034092 BFGS: 23 21:55:30 -216.766115 0.033368 BFGS: 24 21:55:30 -216.766339 0.030905 BFGS: 25 21:55:31 -216.766434 0.028482 BFGS: 26 21:55:31 -216.766482 0.026895 BFGS: 27 21:55:31 -216.766560 0.024614 BFGS: 28 21:55:31 -216.766730 0.020003 BFGS: 29 21:55:32 -216.767042 0.014874 BFGS: 30 21:55:32 -216.767419 0.014399 BFGS: 31 21:55:32 -216.767636 0.007466 BFGS: 32 21:55:32 -216.767682 0.002139 BFGS: 33 21:55:33 -216.767686 0.001388 BFGS: 34 21:55:33 -216.767687 0.001384 BFGS: 35 21:55:33 -216.767691 0.001218 BFGS: 36 21:55:33 -216.767695 0.000918 BFGS: 37 21:55:33 -216.767699 0.000820 BFGS: 38 21:55:34 -216.767700 0.000300 BFGS: 39 21:55:34 -216.767701 0.000036 BFGS: 40 21:55:34 -216.767701 0.000002 BFGS: 41 21:55:35 -216.767701 0.000000 BFGS: 42 21:55:35 -216.767701 0.000000 Minimization converged after 42 steps. Maximum force component: 3.050273693741765e-09 eV/Angstrom Maximum stress component: 2.6089365717302695e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Pd', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y', 'Y'] basis = [[0.00000000e+00 6.02923069e-33 0.00000000e+00] [6.66666667e-01 3.33333333e-01 3.33333333e-01] [3.33333333e-01 6.66666667e-01 6.66666667e-01] [5.18410829e-18 7.73894221e-17 5.00000000e-01] [6.66666667e-01 3.33333333e-01 8.33333333e-01] [3.33333333e-01 6.66666667e-01 1.66666667e-01] [6.09870670e-01 5.49592740e-01 6.16028468e-01] [4.50407260e-01 6.02779305e-02 6.16028468e-01] [9.39722070e-01 3.90129330e-01 6.16028468e-01] [2.76537337e-01 8.82926073e-01 9.49361801e-01] [1.17073927e-01 3.93611264e-01 9.49361801e-01] [6.06388736e-01 7.23462663e-01 9.49361801e-01] [9.43204003e-01 2.16259406e-01 2.82695134e-01] [7.83740594e-01 7.26944597e-01 2.82695134e-01] [2.73055403e-01 5.67959965e-02 2.82695134e-01] [3.90129330e-01 4.50407260e-01 3.83971532e-01] [5.49592740e-01 9.39722070e-01 3.83971532e-01] [6.02779305e-02 6.09870670e-01 3.83971532e-01] [5.67959965e-02 7.83740594e-01 7.17304866e-01] [2.16259406e-01 2.73055403e-01 7.17304866e-01] [7.26944597e-01 9.43204003e-01 7.17304866e-01] [7.23462663e-01 1.17073927e-01 5.06381991e-02] [8.82926073e-01 6.06388736e-01 5.06381991e-02] [3.93611264e-01 2.76537337e-01 5.06381991e-02] [1.67545603e-01 2.14781550e-01 2.29418043e-01] [7.85218450e-01 9.52764053e-01 2.29418043e-01] [4.72359471e-02 8.32454397e-01 2.29418043e-01] [8.34212270e-01 5.48114884e-01 5.62751376e-01] [4.51885116e-01 2.86097386e-01 5.62751376e-01] [7.13902614e-01 1.65787730e-01 5.62751376e-01] [5.00878937e-01 8.81448217e-01 8.96084709e-01] [1.18551783e-01 6.19430720e-01 8.96084709e-01] [3.80569280e-01 4.99121063e-01 8.96084709e-01] [8.32454397e-01 7.85218450e-01 7.70581957e-01] [2.14781550e-01 4.72359471e-02 7.70581957e-01] [9.52764053e-01 1.67545603e-01 7.70581957e-01] [4.99121063e-01 1.18551783e-01 1.03915291e-01] [8.81448217e-01 3.80569280e-01 1.03915291e-01] [6.19430720e-01 5.00878937e-01 1.03915291e-01] [1.65787730e-01 4.51885116e-01 4.37248624e-01] [5.48114884e-01 7.13902614e-01 4.37248624e-01] [2.86097386e-01 8.34212270e-01 4.37248624e-01]] cellpar = Cell([[13.108441723289378, -1.4200258758787891e-14, 2.3227909185865333e-17], [-6.554220861644677, 11.352243536396484, -4.78300064898184e-17], [8.886016272319946e-16, -1.7751995144265094e-15, 5.720425178581826]]) forces = [[-1.43621350e-31 2.48759475e-31 -1.04808951e-48] [-2.69290031e-31 4.66424016e-31 -1.96516782e-48] [-2.87242700e-31 4.97518951e-31 -2.09617901e-48] [ 1.79526688e-32 -3.10949344e-32 -3.76051649e-31] [-1.90747106e-32 3.30383678e-32 6.26752748e-31] [-3.89435047e-47 7.77991942e-47 -2.50701099e-31] [-6.66840753e-10 4.44994606e-11 -1.02894836e-09] [ 2.94882713e-10 -5.99750763e-10 -1.02894836e-09] [ 3.71958040e-10 5.55251302e-10 -1.02894836e-09] [-6.66840753e-10 4.44994606e-11 -1.02894836e-09] [ 2.94882713e-10 -5.99750763e-10 -1.02894836e-09] [ 3.71958040e-10 5.55251302e-10 -1.02894836e-09] [-6.66840753e-10 4.44994606e-11 -1.02894836e-09] [ 2.94882713e-10 -5.99750763e-10 -1.02894836e-09] [ 3.71958040e-10 5.55251302e-10 -1.02894836e-09] [ 6.66840753e-10 -4.44994606e-11 1.02894836e-09] [-2.94882713e-10 5.99750763e-10 1.02894836e-09] [-3.71958040e-10 -5.55251302e-10 1.02894836e-09] [ 6.66840753e-10 -4.44994606e-11 1.02894836e-09] [-2.94882713e-10 5.99750763e-10 1.02894836e-09] [-3.71958040e-10 -5.55251302e-10 1.02894836e-09] [ 6.66840753e-10 -4.44994606e-11 1.02894836e-09] [-2.94882713e-10 5.99750763e-10 1.02894836e-09] [-3.71958040e-10 -5.55251302e-10 1.02894836e-09] [ 6.73692872e-10 3.05027369e-09 -6.73031572e-10] [-2.97846094e-09 -9.41701705e-10 -6.73031572e-10] [ 2.30476807e-09 -2.10857199e-09 -6.73031572e-10] [ 6.73692872e-10 3.05027369e-09 -6.73031572e-10] [-2.97846094e-09 -9.41701705e-10 -6.73031572e-10] [ 2.30476807e-09 -2.10857199e-09 -6.73031572e-10] [ 6.73692872e-10 3.05027369e-09 -6.73031572e-10] [-2.97846094e-09 -9.41701705e-10 -6.73031572e-10] [ 2.30476807e-09 -2.10857199e-09 -6.73031572e-10] [-6.73692872e-10 -3.05027369e-09 6.73031572e-10] [ 2.97846094e-09 9.41701705e-10 6.73031572e-10] [-2.30476807e-09 2.10857199e-09 6.73031572e-10] [-6.73692872e-10 -3.05027369e-09 6.73031572e-10] [ 2.97846094e-09 9.41701705e-10 6.73031572e-10] [-2.30476807e-09 2.10857199e-09 6.73031572e-10] [-6.73692872e-10 -3.05027369e-09 6.73031572e-10] [ 2.97846094e-09 9.41701705e-10 6.73031572e-10] [-2.30476807e-09 2.10857199e-09 6.73031572e-10]] stress = [-5.56978473e-11 -5.56978473e-11 2.60893657e-10 -2.48802456e-26 5.27015879e-27 -2.06462825e-26] energy per atom = -5.161135726701916 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0