element(s): ['Si'] AFLOW prototype label: A_hP2_194_c 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: ['2.6864', '1.708383'] model name: MEAM_LAMMPS_LenoskySadighAlonso_2000_Si__MO_533426548156_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.6864, 0, 0], [-1.3432, 2.3264906447265, 0], [0, 0, 4.5894]] ========================================= Step Time Energy fmax BFGS: 0 15:08:21 -3.908917 22.4004 BFGS: 1 15:08:21 -6.519750 19.9525 BFGS: 2 15:08:21 -7.664421 2.1791 BFGS: 3 15:08:21 -7.703775 3.6399 BFGS: 4 15:08:21 -7.838471 0.4726 BFGS: 5 15:08:21 -7.834383 2.2122 BFGS: 6 15:08:21 -7.838822 0.0654 BFGS: 7 15:08:21 -7.838891 0.0451 BFGS: 8 15:08:21 -7.845443 1.4287 BFGS: 9 15:08:21 -7.858201 1.2063 BFGS: 10 15:08:21 -7.871472 0.3848 BFGS: 11 15:08:21 -7.872392 2.2417 BFGS: 12 15:08:21 -7.874284 1.2607 BFGS: 13 15:08:21 -7.874346 1.3808 BFGS: 14 15:08:21 -7.874375 1.4222 BFGS: 15 15:08:21 -7.874478 1.5069 BFGS: 16 15:08:21 -7.874711 1.6004 BFGS: 17 15:08:21 -7.875295 1.6826 BFGS: 18 15:08:21 -7.876537 1.6423 BFGS: 19 15:08:21 -7.878715 1.2550 BFGS: 20 15:08:21 -7.880674 0.3898 BFGS: 21 15:08:21 -7.880870 0.0152 BFGS: 22 15:08:21 -7.880871 0.0015 BFGS: 23 15:08:21 -7.880871 0.0013 BFGS: 24 15:08:21 -7.880871 0.0008 BFGS: 25 15:08:21 -7.880871 0.0001 BFGS: 26 15:08:21 -7.880871 0.0000 BFGS: 27 15:08:21 -7.880871 0.0000 BFGS: 28 15:08:21 -7.880871 0.0000 Minimization converged after 28 steps. Maximum force component: 3.9898564993738326e-33 eV/Angstrom Maximum stress component: 8.987610066151495e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[2.5895649209629394, -6.654536972147954e-17, -6.67372351390796e-36], [-1.2947824604814697, 2.242629006302949, -5.293796724312288e-36], [-1.3517503562059513e-34, -1.2541367499008737e-33, 5.29092344319367]]) forces = [[ 3.98985650e-33 -3.45531709e-33 3.01513572e-69] [ 2.65990433e-33 2.30354472e-33 -1.57200894e-68]] stress = [-5.43072742e-11 -5.43072742e-11 -8.98761007e-11 -1.73133176e-33 -5.99750916e-34 2.38508282e-27] energy per atom = -3.94043546730445 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0