element(s): ['Ge'] AFLOW prototype label: A_hR8_148_cf 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: ['9.987862', '0.59467082', '0.28459834', '0.97083447', '0.27554619', '0.46752457'] model name: SW_DingAndersen_1986_Ge__MO_775478537242_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ge', 'Ge'] representative atom coordinates = [[0. 0. 0.28459834] [0.73286606 0.77044384 0.23796841]] spacegroup = 148 cell = [[9.9879, 0, 0], [-4.99395, 8.6497751304586, 0], [0, 0, 5.9395]] ========================================= Step Time Energy fmax BFGS: 0 14:21:40 -82.377829 0.806140 BFGS: 1 14:21:40 -82.542471 0.730076 BFGS: 2 14:21:40 -83.159294 0.702379 BFGS: 3 14:21:40 -83.663241 0.777244 BFGS: 4 14:21:40 -84.123091 1.081495 BFGS: 5 14:21:40 -84.581147 1.406988 BFGS: 6 14:21:40 -85.023290 1.632453 BFGS: 7 14:21:41 -85.397985 1.649383 BFGS: 8 14:21:41 -85.606361 1.368482 BFGS: 9 14:21:41 -85.642708 1.228779 BFGS: 10 14:21:41 -85.698694 1.155885 BFGS: 11 14:21:41 -85.776987 1.138529 BFGS: 12 14:21:41 -85.835349 1.130691 BFGS: 13 14:21:41 -85.972285 1.045644 BFGS: 14 14:21:41 -86.126547 0.860689 BFGS: 15 14:21:41 -86.297482 0.560536 BFGS: 16 14:21:41 -86.452673 0.330567 BFGS: 17 14:21:41 -86.502826 0.282159 BFGS: 18 14:21:41 -86.526757 0.277500 BFGS: 19 14:21:42 -86.544974 0.292649 BFGS: 20 14:21:42 -86.555085 0.312041 BFGS: 21 14:21:42 -86.560993 0.320887 BFGS: 22 14:21:42 -86.569386 0.321752 BFGS: 23 14:21:42 -86.585915 0.307969 BFGS: 24 14:21:42 -86.605846 0.284202 BFGS: 25 14:21:42 -86.625759 0.259842 BFGS: 26 14:21:42 -86.645671 0.236053 BFGS: 27 14:21:42 -86.665136 0.213182 BFGS: 28 14:21:42 -86.683671 0.191387 BFGS: 29 14:21:42 -86.700848 0.174279 BFGS: 30 14:21:42 -86.716336 0.154785 BFGS: 31 14:21:43 -86.729915 0.133554 BFGS: 32 14:21:43 -86.741470 0.117089 BFGS: 33 14:21:43 -86.750973 0.102115 BFGS: 34 14:21:43 -86.758469 0.088617 BFGS: 35 14:21:43 -86.764056 0.076516 BFGS: 36 14:21:43 -86.767866 0.065647 BFGS: 37 14:21:43 -86.770060 0.055738 BFGS: 38 14:21:43 -86.770849 0.046352 BFGS: 39 14:21:43 -86.770941 0.044895 BFGS: 40 14:21:43 -86.771515 0.037197 BFGS: 41 14:21:43 -86.771907 0.030856 BFGS: 42 14:21:43 -86.772507 0.021825 BFGS: 43 14:21:44 -86.772997 0.021952 BFGS: 44 14:21:44 -86.773293 0.011732 BFGS: 45 14:21:44 -86.773358 0.002747 BFGS: 46 14:21:44 -86.773363 0.000362 BFGS: 47 14:21:44 -86.773364 0.000025 BFGS: 48 14:21:44 -86.773364 0.000008 BFGS: 49 14:21:44 -86.773364 0.000001 BFGS: 50 14:21:44 -86.773364 0.000000 BFGS: 51 14:21:44 -86.773364 0.000000 BFGS: 52 14:21:44 -86.773364 0.000000 Minimization converged after 52 steps. Maximum force component: 8.725200000907127e-09 eV/Angstrom Maximum stress component: 8.255107673874402e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge', 'Ge'] basis = [[1.99852904e-33 0.00000000e+00 1.97529268e-01] [6.66666667e-01 3.33333333e-01 5.30862602e-01] [3.33333333e-01 6.66666667e-01 8.64195935e-01] [1.00000000e+00 1.00000000e+00 8.02470732e-01] [6.66666667e-01 3.33333333e-01 1.35804065e-01] [3.33333333e-01 6.66666667e-01 4.69137398e-01] [7.32509756e-01 7.67490244e-01 2.67490244e-01] [2.32509756e-01 9.65019512e-01 2.67490244e-01] [3.49804878e-02 2.67490244e-01 2.67490244e-01] [3.99176423e-01 1.00823577e-01 6.00823577e-01] [8.99176423e-01 2.98352846e-01 6.00823577e-01] [7.01647154e-01 6.00823577e-01 6.00823577e-01] [6.58430894e-02 4.34156911e-01 9.34156911e-01] [5.65843089e-01 6.31686179e-01 9.34156911e-01] [3.68313821e-01 9.34156911e-01 9.34156911e-01] [2.67490244e-01 2.32509756e-01 7.32509756e-01] [7.67490244e-01 3.49804878e-02 7.32509756e-01] [9.65019512e-01 7.32509756e-01 7.32509756e-01] [9.34156911e-01 5.65843089e-01 6.58430893e-02] [4.34156911e-01 3.68313821e-01 6.58430893e-02] [6.31686179e-01 6.58430894e-02 6.58430893e-02] [6.00823577e-01 8.99176423e-01 3.99176423e-01] [1.00823577e-01 7.01647154e-01 3.99176423e-01] [2.98352846e-01 3.99176423e-01 3.99176423e-01]] cellpar = Cell([[9.829472118550115, -2.1569374440862842e-14, 1.14200080997298e-17], [-4.9147360592750395, 8.512572560455263, 7.837430310201869e-17], [6.987028347872788e-18, 2.405740248487755e-15, 6.0192977845903455]]) forces = [[ 8.63145695e-28 2.97231100e-25 7.43689444e-10] [ 8.63038000e-28 2.97231287e-25 7.43689444e-10] [ 8.62930304e-28 2.97231100e-25 7.43689444e-10] [-8.62930304e-28 -2.97231100e-25 -7.43689444e-10] [-8.62876456e-28 -2.97231100e-25 -7.43689444e-10] [-8.62822609e-28 -2.97231287e-25 -7.43689444e-10] [ 1.85966821e-09 8.72520000e-09 -1.61991490e-09] [-8.48607896e-09 -2.75208009e-09 -1.61991490e-09] [ 6.62641075e-09 -5.97311991e-09 -1.61991490e-09] [ 1.85966821e-09 8.72520000e-09 -1.61991490e-09] [-8.48607896e-09 -2.75208009e-09 -1.61991490e-09] [ 6.62641075e-09 -5.97311991e-09 -1.61991490e-09] [ 1.85966821e-09 8.72520000e-09 -1.61991490e-09] [-8.48607896e-09 -2.75208009e-09 -1.61991490e-09] [ 6.62641075e-09 -5.97311991e-09 -1.61991490e-09] [-1.85966821e-09 -8.72520000e-09 1.61991490e-09] [ 8.48607896e-09 2.75208009e-09 1.61991490e-09] [-6.62641075e-09 5.97311991e-09 1.61991490e-09] [-1.85966821e-09 -8.72520000e-09 1.61991490e-09] [ 8.48607896e-09 2.75208009e-09 1.61991490e-09] [-6.62641075e-09 5.97311991e-09 1.61991490e-09] [-1.85966821e-09 -8.72520000e-09 1.61991490e-09] [ 8.48607896e-09 2.75208009e-09 1.61991490e-09] [-6.62641075e-09 5.97311991e-09 1.61991490e-09]] stress = [ 8.25510767e-11 8.25510767e-11 1.33742742e-11 -2.96767841e-26 1.08327250e-27 2.78145944e-27] energy per atom = -3.61555681559695 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_hR8_148_cf, while relaxed is A_cI16_206_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.