element(s): ['Ge'] AFLOW prototype label: A_tP12_96_ab Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.0055', '1.1783199', '0.088509566', '0.1717905', '0.37026802', '0.25483325'] model name: SNAP_ZuoChenLi_2019_Ge__MO_183216355174_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ge', 'Ge'] representative atom coordinates = [[0.08850957 0.08850957 0. ] [0.1717905 0.37026802 0.25483325]] spacegroup = 96 cell = [[6.0055, 0, 0], [0, 6.0055, 0], [0, 0, 7.0764]] ========================================= Step Time Energy fmax BFGS: 0 17:27:18 -49.377685 2.0392 BFGS: 1 17:27:18 -49.574676 1.8762 BFGS: 2 17:27:18 -49.858586 1.6024 BFGS: 3 17:27:18 -50.083693 1.3382 BFGS: 4 17:27:18 -50.258353 1.0858 BFGS: 5 17:27:18 -50.390424 0.8469 BFGS: 6 17:27:18 -50.486751 0.6204 BFGS: 7 17:27:18 -50.553216 0.4069 BFGS: 8 17:27:18 -50.595702 0.2393 BFGS: 9 17:27:18 -50.620461 0.2335 BFGS: 10 17:27:18 -50.632184 0.2005 BFGS: 11 17:27:18 -50.644328 0.1367 BFGS: 12 17:27:18 -50.651722 0.1362 BFGS: 13 17:27:18 -50.654575 0.1010 BFGS: 14 17:27:18 -50.656045 0.0758 BFGS: 15 17:27:18 -50.657749 0.0557 BFGS: 16 17:27:18 -50.659722 0.0507 BFGS: 17 17:27:18 -50.661304 0.0634 BFGS: 18 17:27:18 -50.662470 0.0932 BFGS: 19 17:27:18 -50.664122 0.1315 BFGS: 20 17:27:18 -50.668513 0.2064 BFGS: 21 17:27:18 -50.679933 0.3292 BFGS: 22 17:27:18 -50.703240 0.4056 BFGS: 23 17:27:18 -50.737312 0.4694 BFGS: 24 17:27:18 -50.782206 0.5236 BFGS: 25 17:27:18 -50.836515 0.5651 BFGS: 26 17:27:18 -50.899427 0.5979 BFGS: 27 17:27:18 -50.969828 0.6233 BFGS: 28 17:27:18 -51.046002 0.6411 BFGS: 29 17:27:18 -51.125515 0.6502 BFGS: 30 17:27:18 -51.204800 0.6481 BFGS: 31 17:27:18 -51.279387 0.6324 BFGS: 32 17:27:18 -51.344449 0.6006 BFGS: 33 17:27:18 -51.396001 0.5514 BFGS: 34 17:27:18 -51.432265 0.4884 BFGS: 35 17:27:18 -51.455800 0.4247 BFGS: 36 17:27:18 -51.472142 0.3548 BFGS: 37 17:27:18 -51.487961 0.2860 BFGS: 38 17:27:18 -51.506382 0.2345 BFGS: 39 17:27:18 -51.526884 0.2203 BFGS: 40 17:27:18 -51.546965 0.2041 BFGS: 41 17:27:18 -51.563351 0.2547 BFGS: 42 17:27:18 -51.573584 0.2828 BFGS: 43 17:27:18 -51.582753 0.2725 BFGS: 44 17:27:18 -51.602638 0.2071 BFGS: 45 17:27:18 -51.617397 0.1460 BFGS: 46 17:27:18 -51.628031 0.1316 BFGS: 47 17:27:18 -51.634452 0.1545 BFGS: 48 17:27:18 -51.640059 0.1632 BFGS: 49 17:27:18 -51.646773 0.1569 BFGS: 50 17:27:18 -51.654907 0.1414 BFGS: 51 17:27:18 -51.664114 0.1197 BFGS: 52 17:27:18 -51.673808 0.1077 BFGS: 53 17:27:18 -51.683598 0.0909 BFGS: 54 17:27:18 -51.692076 0.0643 BFGS: 55 17:27:18 -51.697397 0.0347 BFGS: 56 17:27:18 -51.698121 0.0121 BFGS: 57 17:27:18 -51.698251 0.0026 BFGS: 58 17:27:18 -51.698260 0.0010 BFGS: 59 17:27:18 -51.698261 0.0004 BFGS: 60 17:27:18 -51.698261 0.0001 BFGS: 61 17:27:18 -51.698261 0.0000 BFGS: 62 17:27:18 -51.698261 0.0000 BFGS: 63 17:27:18 -51.698261 0.0000 BFGS: 64 17:27:18 -51.698261 0.0000 BFGS: 65 17:27:18 -51.698261 0.0000 BFGS: 66 17:27:18 -51.698261 0.0000 Minimization converged after 66 steps. Maximum force component: 2.3373475389865646e-09 eV/Angstrom Maximum stress component: 1.9727807241691357e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge'] basis = [[1.04304180e-01 1.04304180e-01 1.81006182e-32] [8.95695820e-01 8.95695820e-01 5.00000000e-01] [3.95695820e-01 6.04304180e-01 7.50000000e-01] [6.04304180e-01 3.95695820e-01 2.50000000e-01] [2.01503464e-01 3.65146078e-01 3.09875879e-01] [7.98496536e-01 6.34853922e-01 8.09875879e-01] [1.34853922e-01 7.01503464e-01 5.98758791e-02] [8.65146078e-01 2.98496536e-01 5.59875879e-01] [2.98496536e-01 8.65146078e-01 4.40124121e-01] [7.01503464e-01 1.34853922e-01 9.40124121e-01] [3.65146078e-01 2.01503464e-01 6.90124121e-01] [6.34853922e-01 7.98496536e-01 1.90124121e-01]] cellpar = Cell([[6.5403920790133, 1.1048509063066914e-36, -2.1955234810052807e-34], [4.8505164395172924e-36, 6.540392079013299, -4.0415817052719454e-17], [4.243312393774252e-38, -4.268738477386688e-17, 6.341519589920067]]) forces = [[ 4.80734707e-10 4.80734707e-10 -2.97066074e-27] [-4.80734707e-10 -4.80734707e-10 2.97066074e-27] [-4.80734707e-10 4.80734707e-10 -2.97066074e-27] [ 4.80734707e-10 -4.80734707e-10 2.97066074e-27] [ 2.42501649e-10 1.94591768e-09 2.33734754e-09] [-2.42501649e-10 -1.94591768e-09 2.33734754e-09] [-1.94591768e-09 2.42501649e-10 2.33734754e-09] [ 1.94591768e-09 -2.42501649e-10 2.33734754e-09] [-2.42501649e-10 1.94591768e-09 -2.33734754e-09] [ 2.42501649e-10 -1.94591768e-09 -2.33734754e-09] [ 1.94591768e-09 2.42501649e-10 -2.33734754e-09] [-1.94591768e-09 -2.42501649e-10 -2.33734754e-09]] stress = [ 1.97278072e-10 1.97278072e-10 8.81699055e-11 -4.68675523e-26 -7.65410354e-49 -8.97703503e-63] energy per atom = 0.38431094299569324 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0