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 21:37:19 -268.369836 14.623025 BFGS: 1 21:37:19 -269.775672 13.517046 BFGS: 2 21:37:19 -270.961881 12.433205 BFGS: 3 21:37:19 -271.961273 11.322150 BFGS: 4 21:37:19 -272.791638 10.213905 BFGS: 5 21:37:19 -273.478315 9.075286 BFGS: 6 21:37:19 -274.042708 7.935196 BFGS: 7 21:37:19 -274.502963 6.782464 BFGS: 8 21:37:19 -274.869029 5.568466 BFGS: 9 21:37:20 -275.148773 4.313868 BFGS: 10 21:37:20 -275.347746 3.019863 BFGS: 11 21:37:20 -275.470490 1.686052 BFGS: 12 21:37:20 -275.521228 0.325841 BFGS: 13 21:37:20 -275.524279 0.225484 BFGS: 14 21:37:20 -275.525215 0.175934 BFGS: 15 21:37:20 -275.526085 0.041842 BFGS: 16 21:37:20 -275.526119 0.015197 BFGS: 17 21:37:20 -275.526127 0.002292 BFGS: 18 21:37:20 -275.526128 0.000118 BFGS: 19 21:37:20 -275.526128 0.000002 BFGS: 20 21:37:20 -275.526128 0.000000 BFGS: 21 21:37:20 -275.526128 0.000000 Minimization converged after 21 steps. Maximum force component: 5.054190725912544e-10 eV/Angstrom Maximum stress component: 3.632120357003853e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'Ce', 'Ce', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[7.30834000e-33 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 2.14244464e-32 7.50000000e-01] [1.32729643e-33 8.41674680e-33 5.82796467e-01] [5.00000000e-01 5.00000000e-01 8.27964670e-02] [4.84974851e-34 5.00000000e-01 8.32796467e-01] [5.00000000e-01 1.07122232e-32 3.32796467e-01] [5.00000000e-01 3.82579400e-33 1.67203533e-01] [0.00000000e+00 5.00000000e-01 6.67203533e-01] [5.00000000e-01 5.00000000e-01 9.17203533e-01] [3.09493891e-33 1.14773820e-32 4.17203533e-01]] cellpar = Cell([[4.0272527885137075, -2.4691986634435553e-36, 2.172789585125647e-38], [-4.477765685096241e-37, 4.027252788513706, 1.168927942772236e-17], [-1.2206666317966453e-37, 4.355508079611686e-17, 13.612599810582166]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 8.27523283e-69 -2.95271801e-48 -9.22835359e-31] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 6.01835115e-69 -2.14743128e-48 -6.71152988e-31] [ 4.53218493e-48 -1.61714653e-27 -5.05419073e-10] [ 4.53218493e-48 -1.61714653e-27 -5.05419073e-10] [ 4.53218493e-48 -1.61714653e-27 -5.05419073e-10] [ 4.53218493e-48 -1.61714653e-27 -5.05419073e-10] [-4.53218493e-48 1.61714653e-27 5.05419073e-10] [-4.53218493e-48 1.61714653e-27 5.05419073e-10] [-4.53218493e-48 1.61714653e-27 5.05419073e-10] [-4.53218493e-48 1.61714653e-27 5.05419073e-10]] stress = [-3.47198816e-12 -3.47198816e-12 -3.63212036e-11 7.91958862e-27 -8.99353611e-34 1.93711736e-49] energy per atom = -22.96051063800866 =============================================== ==== 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 21:37:23 -256.774269 18.356072 BFGS: 1 21:37:23 -259.319920 17.617297 BFGS: 2 21:37:23 -261.686274 16.792885 BFGS: 3 21:37:23 -263.874245 15.887713 BFGS: 4 21:37:23 -265.888102 14.898468 BFGS: 5 21:37:23 -267.719023 13.810163 BFGS: 6 21:37:23 -269.365732 12.627909 BFGS: 7 21:37:23 -270.826126 11.347193 BFGS: 8 21:37:23 -272.097572 9.962797 BFGS: 9 21:37:23 -273.176798 8.476718 BFGS: 10 21:37:23 -274.061952 6.895310 BFGS: 11 21:37:23 -274.746322 5.203674 BFGS: 12 21:37:23 -275.221042 3.347698 BFGS: 13 21:37:23 -275.478262 1.356330 BFGS: 14 21:37:23 -275.525142 0.225312 BFGS: 15 21:37:23 -275.525599 0.117614 BFGS: 16 21:37:23 -275.525897 0.057657 BFGS: 17 21:37:23 -275.526109 0.019540 BFGS: 18 21:37:23 -275.526128 0.001347 BFGS: 19 21:37:23 -275.526128 0.000092 BFGS: 20 21:37:23 -275.526128 0.000002 BFGS: 21 21:37:23 -275.526128 0.000000 BFGS: 22 21:37:23 -275.526128 0.000000 Minimization converged after 22 steps. Maximum force component: 9.824370819226965e-11 eV/Angstrom Maximum stress component: 5.590658853355494e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'Ce', 'Ce', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[7.44726664e-34 2.57560146e-35 5.13087918e-34] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 3.06063520e-33 7.50000000e-01] [1.02819281e-32 1.14773820e-33 4.17203533e-01] [5.00000000e-01 5.00000000e-01 9.17203533e-01] [0.00000000e+00 5.00000000e-01 6.67203533e-01] [5.00000000e-01 3.06063520e-33 1.67203533e-01] [5.00000000e-01 0.00000000e+00 3.32796467e-01] [1.31005948e-32 5.00000000e-01 8.32796467e-01] [5.00000000e-01 5.00000000e-01 8.27964670e-02] [1.04016438e-32 0.00000000e+00 5.82796467e-01]] cellpar = Cell([[4.027252788510851, 5.163742923324182e-36, 5.645732225327158e-37], [2.4977071443140508e-36, 4.027252788510849, 6.998201052857335e-18], [-4.559348638473376e-36, 2.4208779523645456e-17, 13.612599810614844]]) forces = [[-9.92794463e-32 1.98558893e-31 2.68461195e-30] [-1.98558893e-31 5.70856816e-31 6.71152988e-31] [ 2.61431570e-68 2.23378754e-31 3.35576494e-31] [ 1.73739031e-31 9.43154739e-31 1.63893027e-48] [ 3.29053468e-47 -1.74475570e-28 -9.82437082e-11] [ 7.44595847e-32 -1.74742383e-28 -9.82437082e-11] [ 2.73018477e-31 -1.74613630e-28 -9.82437082e-11] [ 3.29053468e-47 -1.74841663e-28 -9.82437082e-11] [ 2.48198616e-32 1.74767203e-28 9.82437082e-11] [ 4.96397231e-32 1.74916122e-28 9.82437082e-11] [ 9.92794463e-32 1.74801330e-28 9.82437082e-11] [ 9.92794463e-32 1.74419725e-28 9.82437082e-11]] stress = [-5.59065885e-12 -5.59065885e-12 -2.79343017e-12 8.99353611e-34 8.99353611e-34 7.40682016e-64] energy per atom = -22.960510638008774 =============================================== ==== 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 21:37:26 -265.777663 16.834229 BFGS: 1 21:37:26 -267.145819 15.899649 BFGS: 2 21:37:26 -268.281747 14.982717 BFGS: 3 21:37:26 -269.243887 14.117073 BFGS: 4 21:37:26 -270.071618 13.296636 BFGS: 5 21:37:26 -270.795208 12.518388 BFGS: 6 21:37:26 -271.436777 11.762817 BFGS: 7 21:37:26 -272.012514 11.024447 BFGS: 8 21:37:26 -272.533902 10.311820 BFGS: 9 21:37:26 -273.009456 9.574626 BFGS: 10 21:37:26 -273.443112 8.843508 BFGS: 11 21:37:26 -273.837251 8.075214 BFGS: 12 21:37:26 -274.193036 7.294867 BFGS: 13 21:37:26 -274.511211 6.461145 BFGS: 14 21:37:26 -274.790653 5.603384 BFGS: 15 21:37:26 -275.029472 4.677015 BFGS: 16 21:37:26 -275.225012 3.695667 BFGS: 17 21:37:26 -275.374468 2.655506 BFGS: 18 21:37:26 -275.474725 1.554110 BFGS: 19 21:37:26 -275.522401 0.391963 BFGS: 20 21:37:26 -275.526042 0.050065 BFGS: 21 21:37:26 -275.526076 0.040265 BFGS: 22 21:37:26 -275.526121 0.010127 BFGS: 23 21:37:26 -275.526127 0.003534 BFGS: 24 21:37:26 -275.526128 0.000724 BFGS: 25 21:37:26 -275.526128 0.000127 BFGS: 26 21:37:26 -275.526128 0.000001 BFGS: 27 21:37:26 -275.526128 0.000000 BFGS: 28 21:37:26 -275.526128 0.000000 Minimization converged after 28 steps. Maximum force component: 1.9751141643229944e-10 eV/Angstrom Maximum stress component: 1.6362739478355563e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ce', 'Ce', 'Ce', 'Ce', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.76150373e-33 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 6.12127040e-33 7.50000000e-01] [0.00000000e+00 0.00000000e+00 4.17203533e-01] [5.00000000e-01 5.00000000e-01 9.17203533e-01] [2.50434580e-34 5.00000000e-01 6.67203533e-01] [5.00000000e-01 3.06063520e-33 1.67203533e-01] [5.00000000e-01 0.00000000e+00 3.32796467e-01] [5.30565924e-33 5.00000000e-01 8.32796467e-01] [5.00000000e-01 5.00000000e-01 8.27964670e-02] [0.00000000e+00 0.00000000e+00 5.82796467e-01]] cellpar = Cell([[4.02725278851647, 3.4973952721707317e-37, -2.2581654714606077e-37], [-2.8417317512339297e-37, 4.027252788516469, -6.843473757680523e-17], [6.3846858196185705e-37, -2.461264390153852e-16, 13.61259981059213]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.72183972e-68 1.82024555e-47 -1.00672948e-30] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 6.29578629e-68 -2.42699407e-47 1.34230598e-30] [ 9.26383172e-48 -3.57116071e-27 1.97511416e-10] [ 9.26383172e-48 -3.57116071e-27 1.97511416e-10] [ 9.26383172e-48 -3.57116071e-27 1.97511416e-10] [ 9.26383172e-48 -3.57116071e-27 1.97511416e-10] [-9.26383172e-48 3.57076359e-27 -1.97511416e-10] [-9.26383172e-48 3.56996936e-27 -1.97511416e-10] [-9.26383172e-48 3.57116071e-27 -1.97511416e-10] [-9.26383172e-48 3.57116071e-27 -1.97511416e-10]] stress = [ 1.63627395e-11 1.63627395e-11 -1.26225146e-11 1.56118869e-26 -7.53153730e-48 9.27171499e-63] energy per atom = -22.960510638008643 =============================================== Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0