element(s): ['Ge'] 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: ['2.96', '1.708277'] model name: SNAP_ZuoChenLi_2019quadratic_Ge__MO_766484508139_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ge'] representative atom coordinates = [[0.33333333 0.66666667 0.25 ]] spacegroup = 194 cell = [[2.96, 0, 0], [-1.48, 2.5634351952019, 0], [0, 0, 5.0565]] ========================================= Step Time Energy fmax BFGS: 0 15:31:07 -8.308852 0.609141 BFGS: 1 15:31:07 -8.319604 0.485041 BFGS: 2 15:31:07 -8.366373 0.501811 BFGS: 3 15:31:07 -8.389445 1.582592 BFGS: 4 15:31:07 -8.428289 3.565108 BFGS: 5 15:31:07 -8.542776 4.193020 BFGS: 6 15:31:07 -8.661521 3.926746 BFGS: 7 15:31:07 -9.197933 7.679414 BFGS: 8 15:31:07 -10.553839 16.803110 BFGS: 9 15:31:08 -13.565595 36.586605 BFGS: 10 15:31:08 -21.825345 85.320533 BFGS: 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-777111469510613.250000 17692465819968512.000000 BFGS: 9994 15:40:56 -777113509838588.125000 17692514791142108.000000 BFGS: 9995 15:40:56 -777115550172335.375000 17692563762453068.000000 BFGS: 9996 15:40:56 -777117590493088.500000 17692612733450772.000000 BFGS: 9997 15:40:56 -777119630826545.875000 17692661704752188.000000 BFGS: 9998 15:40:57 -777121671153058.500000 17692710675885592.000000 BFGS: 9999 15:40:57 -777123711489975.000000 17692759647267174.000000 BFGS: 10000 15:40:57 -777125751829760.625000 17692808618716648.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.6244126657748e-17 eV/Angstrom Maximum stress component: 2.407929960138634e+16 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge'] basis = [[0.33333333 0.66666667 0.25 ] [0.66666666 0.33333334 0.75 ]] cellpar = Cell([[0.39017089473489625, 9.837073786565308e-17, -7.795101807965616e-20], [-0.19508544736744798, 0.3378979066577191, -2.707140995174642e-19], [-4.593224266424461e-19, -1.518626615288016e-18, 1.471180502665511]]) forces = [[ 1.62441267e-17 -3.12618363e-18 -1.36111539e-17] [ 3.60980592e-18 8.96062032e-34 1.36111539e-17]] stress = [ 2.40482569e+16 2.40482569e+16 2.40792996e+16 4.79068883e+00 1.65561802e+00 -1.79109242e+01] energy per atom = -388562875914875.44 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0