element(s): ['Sn'] AFLOW prototype label: A_tI4_141_a Parameter names: ['a', 'c/a'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0296', '0.5410475'] model name: MEAM_LAMMPS_EtesamiBaskesLaradji_2018_PbSn__MO_162736908871_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Sn'] representative atom coordinates = [[0 0 0]] spacegroup = 141 cell = [[6.0296, 0, 0], [0, 6.0296, 0], [0, 0, 3.2623]] ========================================= Step Time Energy fmax BFGS: 0 20:57:39 -12.311458 0.586493 BFGS: 1 20:57:39 -12.322159 0.528262 BFGS: 2 20:57:39 -12.360560 0.147884 BFGS: 3 20:57:39 -12.363087 0.055643 BFGS: 4 20:57:40 -12.363143 0.043671 BFGS: 5 20:57:40 -12.363200 0.029412 BFGS: 6 20:57:40 -12.363275 0.013758 BFGS: 7 20:57:40 -12.363300 0.005573 BFGS: 8 20:57:40 -12.363304 0.001136 BFGS: 9 20:57:40 -12.363304 0.000163 BFGS: 10 20:57:40 -12.363304 0.000005 BFGS: 11 20:57:40 -12.363304 0.000000 BFGS: 12 20:57:40 -12.363304 0.000000 Minimization converged after 12 steps. Maximum force component: 4.37371031719315e-31 eV/Angstrom Maximum stress component: 9.008478278545237e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Sn', 'Sn', 'Sn', 'Sn'] basis = [[1.69288990e-33 0.00000000e+00 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [6.89511508e-34 5.00000000e-01 2.50000000e-01] [5.00000000e-01 5.40592814e-33 7.50000000e-01]] cellpar = Cell([[5.913958942735248, 1.2397239022983482e-37, -1.1488964331215877e-37], [1.9720199431379372e-37, 5.913958942735249, 3.155119923292771e-19], [6.251384791227311e-38, 1.705116082266156e-19, 3.236663133250487]]) forces = [[ 2.43070225e-69 7.28951720e-32 3.88898556e-51] [ 1.45790344e-31 2.91580688e-31 1.55559422e-50] [ 2.43070225e-69 7.28951720e-32 3.88898556e-51] [-1.45790344e-31 -4.37371032e-31 -2.33339134e-50]] stress = [-6.70487954e-11 -6.70487954e-11 -9.00847828e-11 -1.53642514e-26 1.60984722e-34 1.70276474e-50] energy per atom = -3.090826049381184 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0