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_2019quadratic_Ge__MO_766484508139_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 16:39:02 -50.056902 1.224015 BFGS: 1 16:39:02 -50.111818 1.174679 BFGS: 2 16:39:02 -50.254140 1.028961 BFGS: 3 16:39:02 -50.374815 0.876840 BFGS: 4 16:39:02 -50.473781 0.721455 BFGS: 5 16:39:02 -50.551281 0.565943 BFGS: 6 16:39:02 -50.607931 0.413428 BFGS: 7 16:39:02 -50.644834 0.267212 BFGS: 8 16:39:02 -50.663901 0.133930 BFGS: 9 16:39:02 -50.669256 0.141072 BFGS: 10 16:39:02 -50.673253 0.137098 BFGS: 11 16:39:02 -50.685513 0.134123 BFGS: 12 16:39:03 -50.700534 0.254120 BFGS: 13 16:39:03 -50.720219 0.388732 BFGS: 14 16:39:03 -50.747612 0.490950 BFGS: 15 16:39:03 -50.788483 0.517691 BFGS: 16 16:39:03 -50.844646 0.448075 BFGS: 17 16:39:03 -50.912010 0.402859 BFGS: 18 16:39:03 -50.960238 0.283705 BFGS: 19 16:39:03 -50.987301 0.220367 BFGS: 20 16:39:03 -51.006521 0.159493 BFGS: 21 16:39:03 -51.013382 0.098476 BFGS: 22 16:39:03 -51.016238 0.080009 BFGS: 23 16:39:03 -51.017988 0.066335 BFGS: 24 16:39:03 -51.018412 0.069093 BFGS: 25 16:39:03 -51.018692 0.077035 BFGS: 26 16:39:03 -51.019324 0.083884 BFGS: 27 16:39:03 -51.020872 0.088668 BFGS: 28 16:39:03 -51.023728 0.081277 BFGS: 29 16:39:03 -51.026790 0.058359 BFGS: 30 16:39:03 -51.029169 0.033927 BFGS: 31 16:39:03 -51.030079 0.009698 BFGS: 32 16:39:03 -51.030125 0.003779 BFGS: 33 16:39:03 -51.030132 0.003471 BFGS: 34 16:39:03 -51.030134 0.003362 BFGS: 35 16:39:03 -51.030145 0.002748 BFGS: 36 16:39:03 -51.030159 0.003049 BFGS: 37 16:39:03 -51.030178 0.002657 BFGS: 38 16:39:03 -51.030188 0.001186 BFGS: 39 16:39:03 -51.030190 0.000191 BFGS: 40 16:39:03 -51.030190 0.000022 BFGS: 41 16:39:03 -51.030190 0.000001 BFGS: 42 16:39:03 -51.030190 0.000000 BFGS: 43 16:39:03 -51.030190 0.000000 Minimization converged after 43 steps. Maximum force component: 4.44366042481317e-09 eV/Angstrom Maximum stress component: 3.2930579512410967e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge'] basis = [[7.78299662e-02 7.78299662e-02 3.25677575e-32] [9.22170034e-01 9.22170034e-01 5.00000000e-01] [4.22170034e-01 5.77829966e-01 7.50000000e-01] [5.77829966e-01 4.22170034e-01 2.50000000e-01] [1.67003822e-01 3.85028368e-01 2.19041198e-01] [8.32996178e-01 6.14971632e-01 7.19041198e-01] [1.14971632e-01 6.67003822e-01 9.69041198e-01] [8.85028368e-01 3.32996178e-01 4.69041198e-01] [3.32996178e-01 8.85028368e-01 5.30958802e-01] [6.67003822e-01 1.14971632e-01 3.09588020e-02] [3.85028368e-01 1.67003822e-01 7.80958802e-01] [6.14971632e-01 8.32996178e-01 2.80958802e-01]] cellpar = Cell([[6.1432394468148095, -1.9693539635065548e-36, 2.4999048010571292e-39], [3.997916688661343e-36, 6.143239446814808, 9.850764544791682e-18], [3.435015207332099e-38, 1.1169048701478885e-17, 7.666994482534257]]) forces = [[ 2.19182368e-09 2.19182368e-09 3.51471236e-27] [-2.19182368e-09 -2.19182368e-09 -3.51464148e-27] [-2.19182368e-09 2.19182368e-09 3.51442885e-27] [ 2.19182368e-09 -2.19182368e-09 -3.51480686e-27] [ 3.17778719e-09 -4.44366042e-09 -2.70595341e-09] [-3.17778719e-09 4.44366042e-09 -2.70595341e-09] [ 4.44366042e-09 3.17778719e-09 -2.70595341e-09] [-4.44366042e-09 -3.17778719e-09 -2.70595341e-09] [-3.17778719e-09 -4.44366042e-09 2.70595341e-09] [ 3.17778719e-09 4.44366042e-09 2.70595341e-09] [-4.44366042e-09 3.17778719e-09 2.70595341e-09] [ 4.44366042e-09 -3.17778719e-09 2.70595341e-09]] stress = [ 1.19308347e-10 1.19308347e-10 3.29305795e-10 2.14289877e-27 1.76351102e-48 -6.72667701e-63] energy per atom = 0.6530662244599116 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0