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 13:49:52 -16.157298 1.1219 BFGS: 1 13:49:52 -16.205367 1.3519 BFGS: 2 13:49:52 -16.450396 2.4238 BFGS: 3 13:49:52 -16.914182 4.2173 BFGS: 4 13:49:52 -17.708421 6.9286 BFGS: 5 13:49:52 -18.932535 10.5960 BFGS: 6 13:49:52 -20.681784 15.1804 BFGS: 7 13:49:52 -23.102258 20.7030 BFGS: 8 13:49:52 -26.358446 27.1275 BFGS: 9 13:49:52 -30.611507 34.3952 BFGS: 10 13:49:52 -36.013065 43.6490 BFGS: 11 13:49:52 -42.693533 55.8987 BFGS: 12 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Maximum force component: 3.658827934153448e-16 eV/Angstrom Maximum stress component: 3.880470299358664e+17 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge', 'Ge', 'Ge'] basis = [[2.11932420e-18 0.00000000e+00 1.81152194e-18] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.00000000e-01 5.84205028e-17 7.50000000e-01]] cellpar = Cell([[0.9675094970049957, 2.1963178707483217e-25, -5.843409126367818e-34], [3.7593539149789597e-25, 0.9675094970049898, 1.9143763468803277e-16], [-4.63347361255567e-34, 8.647234596068887e-17, 0.27852677794101927]]) forces = [[ 6.71344575e-17 -4.80017946e-33 -1.54613421e-17] [ 1.47695807e-16 -3.65882793e-16 -3.20098098e-17] [-1.34268915e-16 -1.82941397e-16 -3.61979581e-32] [-3.22245396e-16 1.07415132e-16 -7.73067105e-18]] stress = [ 3.87869709e+17 3.87869709e+17 3.88047030e+17 -1.97200789e+02 5.91747189e-16 -1.93178860e-24] energy per atom = -4215789015815347.0 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0