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 17:27:17 -50.056902 1.2240 BFGS: 1 17:27:17 -50.111818 1.1747 BFGS: 2 17:27:17 -50.254140 1.0290 BFGS: 3 17:27:17 -50.374815 0.8768 BFGS: 4 17:27:17 -50.473781 0.7215 BFGS: 5 17:27:17 -50.551281 0.5659 BFGS: 6 17:27:17 -50.607931 0.4134 BFGS: 7 17:27:17 -50.644834 0.2672 BFGS: 8 17:27:17 -50.663901 0.1339 BFGS: 9 17:27:17 -50.669256 0.1411 BFGS: 10 17:27:17 -50.673253 0.1371 BFGS: 11 17:27:17 -50.685513 0.1341 BFGS: 12 17:27:17 -50.700534 0.2541 BFGS: 13 17:27:17 -50.720219 0.3887 BFGS: 14 17:27:17 -50.747612 0.4910 BFGS: 15 17:27:17 -50.788483 0.5177 BFGS: 16 17:27:17 -50.844646 0.4481 BFGS: 17 17:27:17 -50.912010 0.4029 BFGS: 18 17:27:17 -50.960238 0.2837 BFGS: 19 17:27:17 -50.987301 0.2204 BFGS: 20 17:27:17 -51.006521 0.1595 BFGS: 21 17:27:17 -51.013382 0.0985 BFGS: 22 17:27:17 -51.016238 0.0800 BFGS: 23 17:27:17 -51.017988 0.0663 BFGS: 24 17:27:17 -51.018412 0.0691 BFGS: 25 17:27:17 -51.018692 0.0770 BFGS: 26 17:27:17 -51.019324 0.0839 BFGS: 27 17:27:17 -51.020872 0.0887 BFGS: 28 17:27:17 -51.023728 0.0813 BFGS: 29 17:27:17 -51.026790 0.0584 BFGS: 30 17:27:17 -51.029169 0.0339 BFGS: 31 17:27:17 -51.030079 0.0097 BFGS: 32 17:27:17 -51.030125 0.0038 BFGS: 33 17:27:17 -51.030132 0.0035 BFGS: 34 17:27:17 -51.030134 0.0034 BFGS: 35 17:27:17 -51.030145 0.0027 BFGS: 36 17:27:17 -51.030159 0.0030 BFGS: 37 17:27:17 -51.030178 0.0027 BFGS: 38 17:27:17 -51.030188 0.0012 BFGS: 39 17:27:17 -51.030190 0.0002 BFGS: 40 17:27:17 -51.030190 0.0000 BFGS: 41 17:27:17 -51.030190 0.0000 BFGS: 42 17:27:17 -51.030190 0.0000 BFGS: 43 17:27:17 -51.030190 0.0000 Minimization converged after 43 steps. Maximum force component: 4.443660915414654e-09 eV/Angstrom Maximum stress component: 3.2930569075809573e-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 2.38574838e-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([[6.143239446814807, -5.169219241765085e-37, -4.999809602107906e-39], [2.150393511760346e-36, 6.143239446814809, -4.401657933642336e-18], [-6.870030414664127e-38, -4.711856330031297e-18, 7.666994482534256]]) forces = [[ 2.19182880e-09 2.19182880e-09 -1.57064392e-27] [-2.19182880e-09 -2.19182880e-09 1.57024229e-27] [-2.19182880e-09 2.19182880e-09 -1.57064392e-27] [ 2.19182880e-09 -2.19182880e-09 1.57064392e-27] [ 3.17778270e-09 -4.44366092e-09 -2.70595355e-09] [-3.17778270e-09 4.44366092e-09 -2.70595355e-09] [ 4.44366092e-09 3.17778270e-09 -2.70595355e-09] [-4.44366092e-09 -3.17778270e-09 -2.70595355e-09] [-3.17778270e-09 -4.44366092e-09 2.70595355e-09] [ 3.17778270e-09 4.44366092e-09 2.70595355e-09] [-4.44366092e-09 3.17778270e-09 2.70595355e-09] [ 4.44366092e-09 -3.17778270e-09 2.70595355e-09]] stress = [ 1.19308151e-10 1.19308151e-10 3.29305691e-10 -1.09138066e-26 -4.18714353e-33 1.30401575e-49] energy per atom = 0.6530662244599134 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0