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 17:39:42 -49.377685 2.039227 BFGS: 1 17:39:42 -49.574676 1.876249 BFGS: 2 17:39:42 -49.858586 1.602412 BFGS: 3 17:39:42 -50.083693 1.338223 BFGS: 4 17:39:42 -50.258353 1.085850 BFGS: 5 17:39:42 -50.390424 0.846913 BFGS: 6 17:39:42 -50.486751 0.620399 BFGS: 7 17:39:42 -50.553216 0.406925 BFGS: 8 17:39:42 -50.595702 0.239273 BFGS: 9 17:39:42 -50.620461 0.233504 BFGS: 10 17:39:42 -50.632184 0.200536 BFGS: 11 17:39:42 -50.644328 0.136744 BFGS: 12 17:39:42 -50.651722 0.136155 BFGS: 13 17:39:42 -50.654575 0.100951 BFGS: 14 17:39:42 -50.656045 0.075829 BFGS: 15 17:39:42 -50.657749 0.055730 BFGS: 16 17:39:42 -50.659722 0.050666 BFGS: 17 17:39:42 -50.661304 0.063371 BFGS: 18 17:39:42 -50.662470 0.093165 BFGS: 19 17:39:42 -50.664122 0.131548 BFGS: 20 17:39:42 -50.668513 0.206366 BFGS: 21 17:39:42 -50.679933 0.329165 BFGS: 22 17:39:42 -50.703240 0.405638 BFGS: 23 17:39:42 -50.737312 0.469424 BFGS: 24 17:39:42 -50.782206 0.523619 BFGS: 25 17:39:42 -50.836515 0.565063 BFGS: 26 17:39:42 -50.899427 0.597913 BFGS: 27 17:39:42 -50.969828 0.623264 BFGS: 28 17:39:42 -51.046002 0.641083 BFGS: 29 17:39:42 -51.125515 0.650215 BFGS: 30 17:39:42 -51.204800 0.648096 BFGS: 31 17:39:42 -51.279387 0.632405 BFGS: 32 17:39:42 -51.344449 0.600590 BFGS: 33 17:39:42 -51.396001 0.551407 BFGS: 34 17:39:42 -51.432265 0.488448 BFGS: 35 17:39:42 -51.455800 0.424683 BFGS: 36 17:39:42 -51.472142 0.354761 BFGS: 37 17:39:42 -51.487961 0.286014 BFGS: 38 17:39:42 -51.506382 0.234539 BFGS: 39 17:39:42 -51.526884 0.220288 BFGS: 40 17:39:42 -51.546965 0.204086 BFGS: 41 17:39:42 -51.563351 0.254655 BFGS: 42 17:39:42 -51.573584 0.282811 BFGS: 43 17:39:42 -51.582753 0.272524 BFGS: 44 17:39:42 -51.602638 0.207127 BFGS: 45 17:39:42 -51.617397 0.145998 BFGS: 46 17:39:42 -51.628031 0.131584 BFGS: 47 17:39:42 -51.634452 0.154507 BFGS: 48 17:39:42 -51.640059 0.163164 BFGS: 49 17:39:42 -51.646773 0.156873 BFGS: 50 17:39:42 -51.654907 0.141443 BFGS: 51 17:39:42 -51.664114 0.119684 BFGS: 52 17:39:42 -51.673808 0.107706 BFGS: 53 17:39:42 -51.683598 0.090852 BFGS: 54 17:39:42 -51.692076 0.064250 BFGS: 55 17:39:42 -51.697397 0.034726 BFGS: 56 17:39:42 -51.698121 0.012065 BFGS: 57 17:39:42 -51.698251 0.002633 BFGS: 58 17:39:42 -51.698260 0.001012 BFGS: 59 17:39:42 -51.698261 0.000366 BFGS: 60 17:39:42 -51.698261 0.000073 BFGS: 61 17:39:42 -51.698261 0.000010 BFGS: 62 17:39:42 -51.698261 0.000006 BFGS: 63 17:39:42 -51.698261 0.000002 BFGS: 64 17:39:42 -51.698261 0.000000 BFGS: 65 17:39:42 -51.698261 0.000000 BFGS: 66 17:39:42 -51.698261 0.000000 Minimization converged after 66 steps. Maximum force component: 2.3373478639219553e-09 eV/Angstrom Maximum stress component: 1.9727797164230579e-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 1.06599278e-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([[6.540392079013299, -2.9768762329039293e-36, 7.491282129182738e-37], [1.1806699261635738e-36, 6.540392079013298, -7.515847377934795e-18], [-7.498819876953478e-52, -1.3432536730009661e-17, 6.3415195899200665]]) forces = [[ 4.80735448e-10 4.80735448e-10 -5.52590223e-28] [-4.80735448e-10 -4.80735448e-10 5.52355728e-28] [-4.80735448e-10 4.80735448e-10 -5.52590223e-28] [ 4.80735448e-10 -4.80735448e-10 5.52433893e-28] [ 2.42500294e-10 1.94592063e-09 2.33734786e-09] [-2.42500294e-10 -1.94592063e-09 2.33734786e-09] [-1.94592063e-09 2.42500294e-10 2.33734786e-09] [ 1.94592063e-09 -2.42500294e-10 2.33734786e-09] [-2.42500294e-10 1.94592063e-09 -2.33734786e-09] [ 2.42500294e-10 -1.94592063e-09 -2.33734786e-09] [ 1.94592063e-09 2.42500294e-10 -2.33734786e-09] [-1.94592063e-09 -2.42500294e-10 -2.33734786e-09]] stress = [ 1.97277972e-10 1.97277972e-10 8.81696371e-11 -1.63104798e-26 2.37746058e-33 -4.36905242e-50] energy per atom = 0.3843109429956921 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0