element(s): ['Si'] 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: ['4.8146', '0.54949529'] model name: Sim_LAMMPS_MEAM_DuLenoskyHennig_2011_Si__SM_662785656123_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0 0 0]] spacegroup = 141 cell = [[4.8146, 0, 0], [0, 4.8146, 0], [0, 0, 2.6456]] ========================================= Step Time Energy fmax BFGS: 0 17:14:08 -15.607777 0.2413 BFGS: 1 17:14:08 -15.610318 0.2671 BFGS: 2 17:14:08 -15.646371 0.6341 BFGS: 3 17:14:08 -15.763341 1.2568 BFGS: 4 17:14:08 -15.945077 1.7113 BFGS: 5 17:14:08 -16.175055 1.7949 BFGS: 6 17:14:08 -16.372255 0.9282 BFGS: 7 17:14:08 -16.364220 1.4096 BFGS: 8 17:14:08 -16.404844 0.2170 BFGS: 9 17:14:08 -16.406450 0.0507 BFGS: 10 17:14:08 -16.406522 0.0175 BFGS: 11 17:14:08 -16.406527 0.0156 BFGS: 12 17:14:08 -16.406550 0.0000 BFGS: 13 17:14:08 -16.406550 0.0000 BFGS: 14 17:14:08 -16.406550 0.0000 Minimization converged after 14 steps. Maximum force component: 7.632893499176149e-33 eV/Angstrom Maximum stress component: 6.291731726432501e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 8.70440072e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [6.08186734e-33 5.00000000e-01 2.50000000e-01] [5.00000000e-01 0.00000000e+00 7.50000000e-01]] cellpar = Cell([[4.525484416206919, -3.3476140511899004e-37, 7.827879065084382e-35], [1.2521399806950547e-36, 4.525484416206918, -3.4658847307771133e-18], [-2.2606784729615203e-38, -1.8943839412881195e-18, 2.4770155585814515]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 6.96625339e-71 5.83752121e-51 -7.63289350e-33] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00]] stress = [ 3.90840971e-12 3.90840971e-12 6.29173173e-12 -1.66042911e-28 2.74894886e-34 -1.38146912e-50] energy per atom = -4.101637601506045 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0