element(s): ['Ge'] 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: ['5.1602', '0.55650944'] model name: SNAP_ZuoChenLi_2019quadratic_Ge__MO_766484508139_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ge'] representative atom coordinates = [[0 0 0]] spacegroup = 141 cell = [[5.1602, 0, 0], [0, 5.1602, 0], [0, 0, 2.8717]] ========================================= Step Time Energy fmax BFGS: 0 10:59:33 -16.157298 1.121908 BFGS: 1 10:59:33 -16.205367 1.351893 BFGS: 2 10:59:33 -16.450396 2.423765 BFGS: 3 10:59:33 -16.914182 4.217256 BFGS: 4 10:59:33 -17.708421 6.928577 BFGS: 5 10:59:33 -18.932535 10.595978 BFGS: 6 10:59:33 -20.681784 15.180368 BFGS: 7 10:59:33 -23.102258 20.703035 BFGS: 8 10:59:33 -26.358446 27.127463 BFGS: 9 10:59:33 -30.611507 34.395160 BFGS: 10 10:59:33 -36.013065 43.648962 BFGS: 11 10:59:33 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Maximum force component: 1.7077965452834014e-16 eV/Angstrom Maximum stress component: 1.694432771688762e+17 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge', 'Ge', 'Ge'] basis = [[3.13637402e-18 1.00000000e+00 3.23598885e-18] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 1.00000000e+00 7.50000000e-01]] cellpar = Cell([[0.9844776812752601, 4.709616174552207e-28, -3.9126502358430934e-29], [-2.0411885247442097e-28, 0.9844776812752571, -2.1089410991350223e-16], [-3.455901022976629e-29, -9.442940430538895e-17, 0.30282790891379857]]) forces = [[ 7.51430480e-17 -1.40039317e-16 2.99991230e-32] [ 7.85586411e-17 5.46494894e-17 -1.17069748e-32] [-8.88054204e-17 1.70779655e-16 -3.65842963e-32] [-3.07403378e-17 -5.46494894e-17 1.17069748e-32]] stress = [1.69409934e+17 1.69409934e+17 1.69443277e+17 1.02045610e+02 1.75035660e-11 1.15654269e-26] energy per atom = -2071753562902968.5 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0