element(s): ['Ge'] AFLOW prototype label: A_oI4_74_e Parameter names: ['a', 'b/a', 'c/a', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['5.1963', '0.99289879', '0.54889056', '0.13235996'] model name: SNAP_ZuoChenLi_2019quadratic_Ge__MO_766484508139_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ge'] representative atom coordinates = [[0. 0.25 0.13235996]] spacegroup = 74 cell = [[5.1963, 0, 0], [0, 5.1594, 0], [0, 0, 2.8522]] ========================================= Step Time Energy fmax BFGS: 0 02:30:03 -16.163028 1.0656 BFGS: 1 02:30:03 -16.208357 1.2785 BFGS: 2 02:30:03 -16.456225 2.4065 BFGS: 3 02:30:03 -16.938331 4.2939 BFGS: 4 02:30:03 -17.758708 6.9373 BFGS: 5 02:30:03 -19.050382 10.7078 BFGS: 6 02:30:03 -20.901576 15.3950 BFGS: 7 02:30:03 -23.463190 21.0080 BFGS: 8 02:30:03 -26.908090 27.5093 BFGS: 9 02:30:03 -31.405327 35.7305 BFGS: 10 02:30:03 -37.115971 46.1541 BFGS: 11 02:30:03 -44.191146 59.3212 BFGS: 12 02:30:03 -53.516285 80.1557 BFGS: 13 02:30:03 -63.968660 107.7751 BFGS: 14 02:30:03 -76.600253 146.3770 BFGS: 15 02:30:03 -97.829351 214.5881 BFGS: 16 02:30:03 -119.259055 289.0403 BFGS: 17 02:30:03 -143.219222 359.7453 BFGS: 18 02:30:03 -157.677559 413.7727 BFGS: 19 02:30:03 -226.636015 623.3033 BFGS: 20 02:30:03 -330.615474 932.8368 BFGS: 21 02:30:03 -496.985129 1450.5511 BFGS: 22 02:30:03 -666.489726 1979.9178 BFGS: 23 02:30:03 -725.942889 2168.3951 BFGS: 24 02:30:03 -799.226557 2376.7227 BFGS: 25 02:30:03 -883.918702 2658.9531 BFGS: 26 02:30:03 -920.613458 2779.5439 BFGS: 27 02:30:03 -1076.325780 3175.3516 BFGS: 28 02:30:03 -1312.156177 3878.0867 BFGS: 29 02:30:03 -1589.917896 4736.4572 BFGS: 30 02:30:03 -2013.169801 5977.9055 BFGS: 31 02:30:03 -2562.179700 7651.5758 BFGS: 32 02:30:03 -3079.044942 9125.2619 BFGS: 33 02:30:03 -4056.472690 11999.3571 BFGS: 34 02:30:04 -4861.278512 14232.5265 BFGS: 35 02:30:04 -6680.364960 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Maximum force component: 7550592088803.075 eV/Angstrom Maximum stress component: 3.74730353078964e+19 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge', 'Ge', 'Ge'] basis = [[6.63381460e-21 2.50000000e-01 1.08585422e-01] [0.00000000e+00 7.50000000e-01 8.91414578e-01] [5.00000000e-01 7.50000000e-01 6.08585422e-01] [5.00000000e-01 2.50000000e-01 3.91414578e-01]] cellpar = Cell([[0.5827100589540605, -1.1852264443362587e-16, 0.0], [-3.422781357635274e-17, 1.3446353347094804, 0.0], [0.0, 0.0, 0.17320951101769258]]) forces = [[-4.14040399e-15 8.42154040e-31 7.55059209e+12] [ 1.65616160e-14 -1.19427609e-15 -7.55059209e+12] [ 0.00000000e+00 0.00000000e+00 7.55059209e+12] [ 8.28080799e-15 -1.19427609e-15 -7.55059209e+12]] stress = [ 3.74707760e+19 3.74289190e+19 3.74730353e+19 0.00000000e+00 0.00000000e+00 -4.11942414e+03] energy per atom = -2.118946219329838e+17 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0