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: SNAP_ZuoChenLi_2019quadratic_Si__MO_721469752060_000 ==== 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 14:10:49 -9.501278 2.602374 BFGS: 1 14:10:49 -9.595636 2.334656 BFGS: 2 14:10:49 -9.701289 1.896803 BFGS: 3 14:10:49 -9.792415 1.631717 BFGS: 4 14:10:49 -9.877417 1.340176 BFGS: 5 14:10:49 -9.955900 1.126757 BFGS: 6 14:10:49 -10.027636 1.324856 BFGS: 7 14:10:49 -10.095678 1.555356 BFGS: 8 14:10:49 -10.164617 1.826231 BFGS: 9 14:10:49 -10.236853 2.061793 BFGS: 10 14:10:49 -10.309236 2.076423 BFGS: 11 14:10:49 -10.372090 1.715672 BFGS: 12 14:10:49 -10.422311 1.949431 BFGS: 13 14:10:49 -10.579897 2.123677 BFGS: 14 14:10:49 -10.672031 1.571942 BFGS: 15 14:10:49 -10.720553 0.419468 BFGS: 16 14:10:49 -10.725825 0.037301 BFGS: 17 14:10:49 -10.725870 0.002359 BFGS: 18 14:10:49 -10.725870 0.000402 BFGS: 19 14:10:49 -10.725870 0.000042 BFGS: 20 14:10:49 -10.725870 0.000002 BFGS: 21 14:10:49 -10.725870 0.000000 BFGS: 22 14:10:49 -10.725870 0.000000 Minimization converged after 22 steps. Maximum force component: 1.121437227704651e-32 eV/Angstrom Maximum stress component: 1.4014375751025242e-10 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([[2.3762138480528767, 3.416052555537908e-18, -4.278261937550333e-36], [-1.1881069240264384, 2.0578615572381667, 2.5129308720287e-37], [1.0089153481153032e-35, 1.27781296978166e-35, 5.458907807301436]]) forces = [[-1.09834114e-32 6.34127551e-33 -1.12143723e-32] [ 3.66113712e-33 -2.11375850e-33 1.12143723e-32]] stress = [ 4.17173919e-12 4.17173919e-12 -1.40143758e-10 -1.71442532e-33 1.97964784e-34 -7.80494763e-28] energy per atom = -2.2019777514484407 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0