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 18:09:22 -16.163028 1.065640 BFGS: 1 18:09:22 -16.208357 1.278489 BFGS: 2 18:09:22 -16.456225 2.406518 BFGS: 3 18:09:22 -16.938331 4.293936 BFGS: 4 18:09:22 -17.758708 6.937279 BFGS: 5 18:09:22 -19.050382 10.707768 BFGS: 6 18:09:22 -20.901576 15.395040 BFGS: 7 18:09:22 -23.463190 21.007956 BFGS: 8 18:09:22 -26.908090 27.509293 BFGS: 9 18:09:22 -31.405327 35.730537 BFGS: 10 18:09:22 -37.115971 46.154101 BFGS: 11 18:09:22 -44.191146 59.321182 BFGS: 12 18:09:22 -53.516285 80.155658 BFGS: 13 18:09:22 -63.968660 107.775146 BFGS: 14 18:09:22 -76.600253 146.376976 BFGS: 15 18:09:22 -97.829351 214.588083 BFGS: 16 18:09:22 -119.259055 289.040349 BFGS: 17 18:09:22 -143.219222 359.745329 BFGS: 18 18:09:22 -157.677559 413.772682 BFGS: 19 18:09:22 -226.636015 623.303273 BFGS: 20 18:09:22 -330.615474 932.836761 BFGS: 21 18:09:22 -496.985129 1450.551145 BFGS: 22 18:09:22 -666.489726 1979.917808 BFGS: 23 18:09:22 -725.942889 2168.395138 BFGS: 24 18:09:22 -799.226557 2376.722686 BFGS: 25 18:09:22 -883.918702 2658.953058 BFGS: 26 18:09:22 -920.613458 2779.543884 BFGS: 27 18:09:22 -1076.325780 3175.351623 BFGS: 28 18:09:22 -1312.156177 3878.086707 BFGS: 29 18:09:22 -1589.917895 4736.457247 BFGS: 30 18:09:22 -2013.169801 5977.905481 BFGS: 31 18:09:22 -2562.179699 7651.575777 BFGS: 32 18:09:22 -3079.044942 9125.261892 BFGS: 33 18:09:22 -4056.472689 11999.357086 BFGS: 34 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Maximum force component: 56614470368553.01 eV/Angstrom Maximum stress component: 7.720189394679626e+19 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge', 'Ge', 'Ge'] basis = [[5.33690179e-20 2.50000000e-01 1.12011042e-01] [0.00000000e+00 7.50000000e-01 8.87988958e-01] [5.00000000e-01 7.50000000e-01 6.12011042e-01] [5.00000000e-01 2.50000000e-01 3.87988958e-01]] cellpar = Cell([[0.4776049501027615, 4.128380214539215e-19, 0.0], [-8.139361294006325e-17, 1.3413499275739396, 0.0], [0.0, 0.0, 0.19106355320947513]]) forces = [[ 5.09038092e-15 4.40008586e-33 5.66144704e+13] [ 0.00000000e+00 0.00000000e+00 -5.66144704e+13] [ 3.39358728e-15 2.93339057e-33 5.66144704e+13] [ 0.00000000e+00 0.00000000e+00 -5.66144704e+13]] stress = [ 7.72018939e+19 7.71112052e+19 7.71969267e+19 0.00000000e+00 0.00000000e+00 -3.22226598e+04] energy per atom = -3.936905723238982e+17 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0