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 16:45:06 -216.073340 0.531443 BFGS: 1 16:45:06 -216.158819 0.467185 BFGS: 2 16:45:07 -216.464922 0.340378 BFGS: 3 16:45:07 -216.492708 0.329291 BFGS: 4 16:45:08 -216.537194 0.309907 BFGS: 5 16:45:09 -216.597370 0.279163 BFGS: 6 16:45:09 -216.645125 0.251164 BFGS: 7 16:45:10 -216.672544 0.233365 BFGS: 8 16:45:11 -216.687329 0.220809 BFGS: 9 16:45:12 -216.702813 0.199787 BFGS: 10 16:45:12 -216.714230 0.175152 BFGS: 11 16:45:14 -216.720732 0.157071 BFGS: 12 16:45:15 -216.726951 0.139797 BFGS: 13 16:45:15 -216.736508 0.112242 BFGS: 14 16:45:15 -216.748250 0.091756 BFGS: 15 16:45:16 -216.757331 0.077626 BFGS: 16 16:45:16 -216.761588 0.051364 BFGS: 17 16:45:16 -216.763518 0.038923 BFGS: 18 16:45:17 -216.764772 0.030906 BFGS: 19 16:45:17 -216.765353 0.031471 BFGS: 20 16:45:18 -216.765528 0.032680 BFGS: 21 16:45:18 -216.765640 0.033502 BFGS: 22 16:45:18 -216.765843 0.034092 BFGS: 23 16:45:19 -216.766115 0.033368 BFGS: 24 16:45:19 -216.766339 0.030905 BFGS: 25 16:45:19 -216.766434 0.028482 BFGS: 26 16:45:19 -216.766482 0.026895 BFGS: 27 16:45:20 -216.766560 0.024614 BFGS: 28 16:45:20 -216.766730 0.020003 BFGS: 29 16:45:20 -216.767042 0.014874 BFGS: 30 16:45:21 -216.767419 0.014399 BFGS: 31 16:45:21 -216.767636 0.007466 BFGS: 32 16:45:22 -216.767682 0.002139 BFGS: 33 16:45:22 -216.767686 0.001388 BFGS: 34 16:45:23 -216.767687 0.001384 BFGS: 35 16:45:23 -216.767691 0.001218 BFGS: 36 16:45:23 -216.767695 0.000918 BFGS: 37 16:45:23 -216.767699 0.000820 BFGS: 38 16:45:24 -216.767700 0.000300 BFGS: 39 16:45:24 -216.767701 0.000036 BFGS: 40 16:45:25 -216.767701 0.000002 BFGS: 41 16:45:25 -216.767701 0.000000 BFGS: 42 16:45:25 -216.767701 0.000000 Minimization converged after 42 steps. Maximum force component: 3.050271186596901e-09 eV/Angstrom Maximum stress component: 2.6089321321827955e-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 = [[1.98584776e-32 9.24981354e-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, 5.559388572451258e-14, 2.3227909185889482e-17], [-6.554220861644733, 11.352243536396436, -4.783000648982571e-17], [8.88601627231994e-16, -1.7751995144265096e-15, 5.720425178581826]]) forces = [[-8.95389354e-31 3.07062477e-31 -2.56620697e-48] [-4.30864050e-31 -2.48759475e-31 -2.19363462e-31] [-8.61728100e-31 4.97518951e-31 -3.11415620e-48] [ 2.69290031e-32 -4.66424016e-32 1.96516782e-49] [-6.08492260e-49 1.21561241e-48 -3.91720467e-33] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-6.66837068e-10 4.44932831e-11 -1.02894174e-09] [ 2.94886221e-10 -5.99744483e-10 -1.02894174e-09] [ 3.71950848e-10 5.55251200e-10 -1.02894174e-09] [-6.66837068e-10 4.44932831e-11 -1.02894174e-09] [ 2.94886221e-10 -5.99744483e-10 -1.02894174e-09] [ 3.71950848e-10 5.55251200e-10 -1.02894174e-09] [-6.66837068e-10 4.44932831e-11 -1.02894174e-09] [ 2.94886221e-10 -5.99744483e-10 -1.02894174e-09] [ 3.71950848e-10 5.55251200e-10 -1.02894174e-09] [ 6.66837068e-10 -4.44932831e-11 1.02894174e-09] [-2.94886221e-10 5.99744483e-10 1.02894174e-09] [-3.71950848e-10 -5.55251200e-10 1.02894174e-09] [ 6.66837068e-10 -4.44932831e-11 1.02894174e-09] [-2.94886221e-10 5.99744483e-10 1.02894174e-09] [-3.71950848e-10 -5.55251200e-10 1.02894174e-09] [ 6.66837068e-10 -4.44932831e-11 1.02894174e-09] [-2.94886221e-10 5.99744483e-10 1.02894174e-09] [-3.71950848e-10 -5.55251200e-10 1.02894174e-09] [ 6.73688878e-10 3.05027119e-09 -6.73024390e-10] [-2.97845677e-09 -9.41703911e-10 -6.73024390e-10] [ 2.30476790e-09 -2.10856728e-09 -6.73024390e-10] [ 6.73688878e-10 3.05027119e-09 -6.73024390e-10] [-2.97845677e-09 -9.41703911e-10 -6.73024390e-10] [ 2.30476790e-09 -2.10856728e-09 -6.73024390e-10] [ 6.73688878e-10 3.05027119e-09 -6.73024390e-10] [-2.97845677e-09 -9.41703911e-10 -6.73024390e-10] [ 2.30476790e-09 -2.10856728e-09 -6.73024390e-10] [-6.73688878e-10 -3.05027119e-09 6.73024390e-10] [ 2.97845677e-09 9.41703911e-10 6.73024390e-10] [-2.30476790e-09 2.10856728e-09 6.73024390e-10] [-6.73688878e-10 -3.05027119e-09 6.73024390e-10] [ 2.97845677e-09 9.41703911e-10 6.73024390e-10] [-2.30476790e-09 2.10856728e-09 6.73024390e-10] [-6.73688878e-10 -3.05027119e-09 6.73024390e-10] [ 2.97845677e-09 9.41703911e-10 6.73024390e-10] [-2.30476790e-09 2.10856728e-09 6.73024390e-10]] stress = [-5.56988164e-11 -5.56988164e-11 2.60893213e-10 -2.48805327e-26 5.27031510e-27 4.46744910e-26] energy per atom = -5.161135726701913 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0