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_001 ==== 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 12:08:46 -33.486026 0.580405 BFGS: 1 12:08:47 -33.500343 0.564206 BFGS: 2 12:08:47 -33.575495 0.462890 BFGS: 3 12:08:47 -33.631990 0.355407 BFGS: 4 12:08:47 -33.669869 0.242257 BFGS: 5 12:08:47 -33.689609 0.171150 BFGS: 6 12:08:47 -33.694585 0.188407 BFGS: 7 12:08:47 -33.697983 0.173583 BFGS: 8 12:08:47 -33.707674 0.065907 BFGS: 9 12:08:47 -33.710136 0.062481 BFGS: 10 12:08:47 -33.710992 0.059901 BFGS: 11 12:08:47 -33.711611 0.058813 BFGS: 12 12:08:47 -33.713281 0.054877 BFGS: 13 12:08:47 -33.716295 0.066350 BFGS: 14 12:08:47 -33.720668 0.083544 BFGS: 15 12:08:47 -33.724041 0.085084 BFGS: 16 12:08:47 -33.725707 0.068164 BFGS: 17 12:08:47 -33.726543 0.059030 BFGS: 18 12:08:47 -33.727248 0.047320 BFGS: 19 12:08:47 -33.727952 0.025617 BFGS: 20 12:08:47 -33.728227 0.014885 BFGS: 21 12:08:47 -33.728286 0.017346 BFGS: 22 12:08:47 -33.728321 0.019394 BFGS: 23 12:08:47 -33.728409 0.021512 BFGS: 24 12:08:47 -33.728566 0.021663 BFGS: 25 12:08:47 -33.728786 0.017310 BFGS: 26 12:08:47 -33.728941 0.016668 BFGS: 27 12:08:47 -33.728992 0.015604 BFGS: 28 12:08:47 -33.729005 0.013955 BFGS: 29 12:08:47 -33.729023 0.011993 BFGS: 30 12:08:47 -33.729064 0.008288 BFGS: 31 12:08:47 -33.729142 0.009974 BFGS: 32 12:08:47 -33.729250 0.009584 BFGS: 33 12:08:47 -33.729329 0.005012 BFGS: 34 12:08:47 -33.729352 0.003359 BFGS: 35 12:08:47 -33.729354 0.003728 BFGS: 36 12:08:47 -33.729355 0.003793 BFGS: 37 12:08:47 -33.729357 0.003841 BFGS: 38 12:08:47 -33.729362 0.003745 BFGS: 39 12:08:47 -33.729374 0.003238 BFGS: 40 12:08:47 -33.729390 0.003390 BFGS: 41 12:08:47 -33.729403 0.002416 BFGS: 42 12:08:47 -33.729407 0.000744 BFGS: 43 12:08:47 -33.729408 0.000070 BFGS: 44 12:08:47 -33.729408 0.000006 BFGS: 45 12:08:47 -33.729408 0.000000 BFGS: 46 12:08:47 -33.729408 0.000000 BFGS: 47 12:08:47 -33.729408 0.000000 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