element(s): ['Na', 'Sn'] AFLOW prototype label: AB5_tP12_113_c_a2e Parameter names: ['a', 'c/a', 'z2', 'x3', 'z3', 'x4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.4812', '1.4050639', '0.2062633', '0.34209305', '0.18268902', '0.25180264', '0.49881232'] model name: MEAM_LAMMPS_KimKoLee_2020_NaSn__MO_329881861557_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Na', 'Sn', 'Sn', 'Sn'] representative atom coordinates = [[0. 0.5 0.2062633 ] [0. 0. 0. ] [0.34209305 0.84209305 0.18268902] [0.25180264 0.75180264 0.49881232]] spacegroup = 113 cell = [[6.4812, 0, 0], [0, 6.4812, 0], [0, 0, 9.1065]] ========================================= Step Time Energy fmax BFGS: 0 09:28:20 -33.486026 0.5804 BFGS: 1 09:28:20 -33.500343 0.5642 BFGS: 2 09:28:20 -33.575495 0.4629 BFGS: 3 09:28:20 -33.631990 0.3554 BFGS: 4 09:28:20 -33.669869 0.2423 BFGS: 5 09:28:20 -33.689609 0.1712 BFGS: 6 09:28:20 -33.694585 0.1884 BFGS: 7 09:28:20 -33.697983 0.1736 BFGS: 8 09:28:20 -33.707674 0.0659 BFGS: 9 09:28:20 -33.710136 0.0625 BFGS: 10 09:28:20 -33.710992 0.0599 BFGS: 11 09:28:20 -33.711611 0.0588 BFGS: 12 09:28:20 -33.713281 0.0549 BFGS: 13 09:28:20 -33.716295 0.0664 BFGS: 14 09:28:20 -33.720668 0.0835 BFGS: 15 09:28:20 -33.724041 0.0851 BFGS: 16 09:28:20 -33.725707 0.0682 BFGS: 17 09:28:20 -33.726543 0.0590 BFGS: 18 09:28:20 -33.727248 0.0473 BFGS: 19 09:28:20 -33.727952 0.0256 BFGS: 20 09:28:20 -33.728227 0.0149 BFGS: 21 09:28:20 -33.728286 0.0173 BFGS: 22 09:28:20 -33.728321 0.0194 BFGS: 23 09:28:20 -33.728409 0.0215 BFGS: 24 09:28:20 -33.728566 0.0217 BFGS: 25 09:28:20 -33.728786 0.0173 BFGS: 26 09:28:20 -33.728941 0.0167 BFGS: 27 09:28:20 -33.728992 0.0156 BFGS: 28 09:28:20 -33.729005 0.0140 BFGS: 29 09:28:20 -33.729023 0.0120 BFGS: 30 09:28:20 -33.729064 0.0083 BFGS: 31 09:28:21 -33.729142 0.0100 BFGS: 32 09:28:21 -33.729250 0.0096 BFGS: 33 09:28:21 -33.729329 0.0050 BFGS: 34 09:28:21 -33.729352 0.0034 BFGS: 35 09:28:21 -33.729354 0.0037 BFGS: 36 09:28:21 -33.729355 0.0038 BFGS: 37 09:28:21 -33.729357 0.0038 BFGS: 38 09:28:21 -33.729362 0.0037 BFGS: 39 09:28:21 -33.729374 0.0032 BFGS: 40 09:28:21 -33.729390 0.0034 BFGS: 41 09:28:21 -33.729403 0.0024 BFGS: 42 09:28:21 -33.729407 0.0007 BFGS: 43 09:28:21 -33.729408 0.0001 BFGS: 44 09:28:21 -33.729408 0.0000 BFGS: 45 09:28:21 -33.729408 0.0000 BFGS: 46 09:28:21 -33.729408 0.0000 BFGS: 47 09:28:21 -33.729408 0.0000 Minimization converged after 47 steps. Maximum force component: 8.489723264670793e-10 eV/Angstrom Maximum stress component: 3.056440813897223e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Na', 'Na', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn', 'Sn'] basis = [[0.00000000e+00 5.00000000e-01 2.01034778e-01] [5.00000000e-01 1.89713930e-32 7.98965222e-01] [4.62203192e-33 0.00000000e+00 1.34677000e-67] [5.00000000e-01 5.00000000e-01 2.18525927e-35] [3.39911355e-01 8.39911355e-01 1.73563682e-01] [6.60088645e-01 1.60088645e-01 1.73563682e-01] [8.39911355e-01 6.60088645e-01 8.26436318e-01] [1.60088645e-01 3.39911355e-01 8.26436318e-01] [2.70434874e-01 7.70434874e-01 4.94684260e-01] [7.29565126e-01 2.29565126e-01 4.94684260e-01] [7.70434874e-01 7.29565126e-01 5.05315740e-01] [2.29565126e-01 2.70434874e-01 5.05315740e-01]] cellpar = Cell([[6.436214697818325, -1.7965250394536658e-36, 8.245299641949857e-38], [1.1689354998559738e-36, 6.436214697818323, -2.4170690883655733e-18], [1.088991429400819e-53, -3.4184557877901567e-18, 8.813278927138265]]) forces = [[-6.15201830e-64 1.93181056e-28 -4.97895614e-10] [ 6.15212636e-64 -1.93121556e-28 4.97895614e-10] [ 5.76329698e-68 3.17329885e-31 -1.19170707e-49] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 2.62066186e-10 2.62066186e-10 8.26065462e-10] [-2.62066186e-10 -2.62066186e-10 8.26065462e-10] [ 2.62066186e-10 -2.62066186e-10 -8.26065462e-10] [-2.62066186e-10 2.62066186e-10 -8.26065462e-10] [ 7.30767747e-11 7.30767747e-11 -8.48972326e-10] [-7.30767747e-11 -7.30767747e-11 -8.48972326e-10] [ 7.30767747e-11 -7.30767747e-11 8.48972326e-10] [-7.30767747e-11 7.30767747e-11 8.48972326e-10]] stress = [-3.05644081e-11 -3.05644081e-11 -3.02653491e-12 -1.30886621e-28 3.07540933e-65 1.15273222e-63] energy per atom = -2.810783977648056 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0