element(s): ['Ce', 'Si'] AFLOW prototype label: AB2_tI12_141_a_e Parameter names: ['a', 'c/a', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['4.0873', '3.5120006', '0.45793501'] Parameter values for parameter set 1: ['4.2713', '3.2840587', '0.29037667'] Parameter values for parameter set 2: ['4.0235', '3.6801789', '0.29237114'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ce', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.58293501]] spacegroup = 141 cell = [[4.0873, 0, 0], [0, 4.0873, 0], [0, 0, 14.3546]] ========================================= Step Time Energy fmax BFGS: 0 14:14:53 -268.369836 14.6230 BFGS: 1 14:14:53 -269.775672 13.5170 BFGS: 2 14:14:54 -270.961881 12.4332 BFGS: 3 14:14:54 -271.961273 11.3222 BFGS: 4 14:14:54 -272.791638 10.2139 BFGS: 5 14:14:54 -273.478315 9.0753 BFGS: 6 14:14:54 -274.042708 7.9352 BFGS: 7 14:14:55 -274.502963 6.7825 BFGS: 8 14:14:55 -274.869029 5.5685 BFGS: 9 14:14:55 -275.148773 4.3139 BFGS: 10 14:14:55 -275.347746 3.0199 BFGS: 11 14:14:55 -275.470490 1.6861 BFGS: 12 14:14:55 -275.521228 0.3258 BFGS: 13 14:14:55 -275.524279 0.2255 BFGS: 14 14:14:56 -275.525215 0.1759 BFGS: 15 14:14:56 -275.526085 0.0418 BFGS: 16 14:14:56 -275.526119 0.0152 BFGS: 17 14:14:56 -275.526127 0.0023 BFGS: 18 14:14:56 -275.526128 0.0001 BFGS: 19 14:14:57 -275.526128 0.0000 BFGS: 20 14:14:57 -275.526128 0.0000 BFGS: 21 14:14:57 -275.526128 0.0000 Minimization converged after 21 steps. Maximum force component: 5.054650450266397e-10 eV/Angstrom Maximum stress component: 3.6329571242899354e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'Ce', 'Ce', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[4.33661547e-33 0.00000000e+00 3.31786243e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 1.30076996e-32 7.50000000e-01] [2.39116772e-34 8.03416740e-33 5.82796467e-01] [5.00000000e-01 5.00000000e-01 8.27964670e-02] [7.49056439e-34 5.00000000e-01 8.32796467e-01] [5.00000000e-01 6.12127040e-33 3.32796467e-01] [5.00000000e-01 0.00000000e+00 1.67203533e-01] [0.00000000e+00 5.00000000e-01 6.67203533e-01] [5.00000000e-01 5.00000000e-01 9.17203533e-01] [7.01501679e-33 1.10948026e-32 4.17203533e-01]] cellpar = Cell([[4.0272527885137075, -1.7517791006771577e-36, -4.094599876267389e-37], [-3.238233066745265e-37, 4.0272527885137075, -3.545644209554607e-18], [-3.161099627626037e-43, -1.3276635553943632e-17, 13.612599810582157]]) forces = [[ 6.38627620e-68 -7.94235570e-31 5.36922390e-30] [-3.19314122e-68 3.97117785e-31 -1.34230598e-30] [ 1.98558893e-31 -1.98558893e-31 -5.36922390e-30] [ 1.98558893e-31 7.94235570e-31 -3.35576494e-30] [-9.92794463e-32 4.92989971e-28 -5.05465045e-10] [-2.97838339e-31 4.92989971e-28 -5.05465045e-10] [ 3.97117785e-31 4.93188530e-28 -5.05465045e-10] [ 1.98558893e-31 4.92989971e-28 -5.05465045e-10] [-1.24099308e-31 -4.92791412e-28 5.05465045e-10] [-3.97117785e-31 -4.93188530e-28 5.05465045e-10] [-1.17378413e-53 -4.93585648e-28 5.05465045e-10] [ 9.92794463e-32 -4.94181325e-28 5.05465045e-10]] stress = [-3.47096236e-12 -3.47096236e-12 -3.63295712e-11 -9.79263684e-27 9.55817075e-54 -8.24497158e-66] energy per atom = -22.960510638008657 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Ce', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.41537667]] spacegroup = 141 cell = [[4.2713, 0, 0], [0, 4.2713, 0], [0, 0, 14.0272]] ========================================= Step Time Energy fmax BFGS: 0 14:15:02 -256.774269 18.3561 BFGS: 1 14:15:02 -259.319920 17.6173 BFGS: 2 14:15:02 -261.686274 16.7929 BFGS: 3 14:15:02 -263.874245 15.8877 BFGS: 4 14:15:02 -265.888102 14.8985 BFGS: 5 14:15:02 -267.719023 13.8102 BFGS: 6 14:15:03 -269.365732 12.6279 BFGS: 7 14:15:03 -270.826126 11.3472 BFGS: 8 14:15:03 -272.097572 9.9628 BFGS: 9 14:15:03 -273.176798 8.4767 BFGS: 10 14:15:03 -274.061952 6.8953 BFGS: 11 14:15:03 -274.746322 5.2037 BFGS: 12 14:15:03 -275.221042 3.3477 BFGS: 13 14:15:03 -275.478262 1.3563 BFGS: 14 14:15:03 -275.525142 0.2253 BFGS: 15 14:15:04 -275.525599 0.1176 BFGS: 16 14:15:04 -275.525897 0.0577 BFGS: 17 14:15:04 -275.526109 0.0195 BFGS: 18 14:15:04 -275.526128 0.0013 BFGS: 19 14:15:04 -275.526128 0.0001 BFGS: 20 14:15:04 -275.526128 0.0000 BFGS: 21 14:15:04 -275.526128 0.0000 BFGS: 22 14:15:04 -275.526128 0.0000 Minimization converged after 22 steps. Maximum force component: 9.81487239165623e-11 eV/Angstrom Maximum stress component: 5.583874712061369e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'Ce', 'Ce', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 3.65098994e-33 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01] [3.84078913e-33 7.65158800e-34 4.17203533e-01] [5.00000000e-01 5.00000000e-01 9.17203533e-01] [0.00000000e+00 5.00000000e-01 6.67203533e-01] [5.00000000e-01 0.00000000e+00 1.67203533e-01] [5.00000000e-01 0.00000000e+00 3.32796467e-01] [0.00000000e+00 5.00000000e-01 8.32796467e-01] [5.00000000e-01 5.00000000e-01 8.27964670e-02] [0.00000000e+00 1.07122232e-32 5.82796467e-01]] cellpar = Cell([[4.027252788510851, -2.2386929133368464e-36, 1.92316112870144e-38], [-2.3526826823191983e-36, 4.027252788510851, -1.6535372030784995e-17], [-2.7400974324689553e-37, -5.2800964206765245e-17, 13.612599810614844]]) forces = [[-3.97117785e-31 2.20752165e-67 -1.89638329e-69] [-3.97117785e-31 -5.20657705e-48 1.34230598e-30] [-2.59011871e-67 3.97117785e-31 1.34230598e-30] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 1.97564808e-48 3.80900800e-28 -9.81487239e-11] [ 1.97564808e-48 3.80305124e-28 -9.81487239e-11] [-3.97117785e-31 3.81099359e-28 -9.81487239e-11] [-3.97117785e-31 3.80503682e-28 -9.81487239e-11] [ 1.98558893e-31 -3.80503682e-28 9.81487239e-11] [ 1.98558893e-31 -3.80702241e-28 9.81487239e-11] [-1.97564808e-48 -3.80702241e-28 9.81487239e-11] [-1.97564808e-48 -3.80503682e-28 9.81487239e-11]] stress = [-5.58387471e-12 -5.58387471e-12 -2.78975598e-12 1.27956540e-27 8.99353611e-34 -2.62613086e-49] energy per atom = -22.960510638008785 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Ce', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0. 0.41737114]] spacegroup = 141 cell = [[4.0235, 0, 0], [0, 4.0235, 0], [0, 0, 14.8072]] ========================================= Step Time Energy fmax BFGS: 0 14:15:09 -265.777663 16.8342 BFGS: 1 14:15:09 -267.145819 15.8996 BFGS: 2 14:15:09 -268.281747 14.9827 BFGS: 3 14:15:09 -269.243887 14.1171 BFGS: 4 14:15:09 -270.071618 13.2966 BFGS: 5 14:15:09 -270.795208 12.5184 BFGS: 6 14:15:09 -271.436777 11.7628 BFGS: 7 14:15:09 -272.012514 11.0244 BFGS: 8 14:15:10 -272.533902 10.3118 BFGS: 9 14:15:10 -273.009456 9.5746 BFGS: 10 14:15:10 -273.443112 8.8435 BFGS: 11 14:15:10 -273.837251 8.0752 BFGS: 12 14:15:10 -274.193036 7.2949 BFGS: 13 14:15:10 -274.511211 6.4611 BFGS: 14 14:15:10 -274.790653 5.6034 BFGS: 15 14:15:10 -275.029472 4.6770 BFGS: 16 14:15:10 -275.225012 3.6957 BFGS: 17 14:15:11 -275.374468 2.6555 BFGS: 18 14:15:11 -275.474725 1.5541 BFGS: 19 14:15:11 -275.522401 0.3920 BFGS: 20 14:15:11 -275.526042 0.0501 BFGS: 21 14:15:11 -275.526076 0.0403 BFGS: 22 14:15:11 -275.526121 0.0101 BFGS: 23 14:15:11 -275.526127 0.0035 BFGS: 24 14:15:11 -275.526128 0.0007 BFGS: 25 14:15:12 -275.526128 0.0001 BFGS: 26 14:15:12 -275.526128 0.0000 BFGS: 27 14:15:12 -275.526128 0.0000 BFGS: 28 14:15:12 -275.526128 0.0000 Minimization converged after 28 steps. Maximum force component: 1.9764926365156157e-10 eV/Angstrom Maximum stress component: 1.636776974257927e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'Ce', 'Ce', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.97428360e-33 4.83239850e-34 6.45638168e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 1.22425408e-32 7.50000000e-01] [1.21290373e-33 0.00000000e+00 4.17203533e-01] [5.00000000e-01 5.00000000e-01 9.17203533e-01] [4.24311750e-33 5.00000000e-01 6.67203533e-01] [5.00000000e-01 0.00000000e+00 1.67203533e-01] [5.00000000e-01 1.83638112e-32 3.32796467e-01] [1.16301259e-33 5.00000000e-01 8.32796467e-01] [5.00000000e-01 5.00000000e-01 8.27964670e-02] [8.79159327e-33 0.00000000e+00 5.82796467e-01]] cellpar = Cell([[4.027252788516469, 4.217915480921445e-37, -6.692493640766039e-38], [2.0052700653946777e-36, 4.027252788516471, -6.321906301457612e-17], [1.6431771107975875e-37, -2.3664114336930335e-16, 13.612599810592133]]) forces = [[ 2.48198616e-32 4.66692366e-47 -2.68461195e-30] [-1.48919169e-31 -2.48198616e-32 2.68461195e-30] [ 4.96397231e-32 1.24099308e-32 1.34230598e-30] [ 1.86148962e-32 -7.44595847e-32 -4.02691793e-30] [-7.75620674e-33 -3.43594918e-27 1.97649264e-10] [-3.10248270e-33 -3.43592746e-27 1.97649264e-10] [-2.15234737e-32 -3.43592281e-27 1.97649264e-10] [ 2.48198616e-32 -3.43592436e-27 1.97649264e-10] [ 6.20496539e-33 3.43595693e-27 -1.97649264e-10] [ 1.08586894e-32 3.43595383e-27 -1.97649264e-10] [ 4.96397231e-32 3.43592901e-27 -1.97649264e-10] [ 1.25650549e-31 3.43593987e-27 -1.97649264e-10]] stress = [ 1.63677697e-11 1.63677697e-11 -1.26175365e-11 -1.60900682e-27 8.99353611e-34 4.99241543e-50] energy per atom = -22.960510638008653 =============================================== Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0