element(s): ['Si'] 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: ['9.4412577', '0.59921929', '0.28578699', '0.47802387', '0.97998916', '0.28193827'] model name: ThreeBodyBondOrder_PPM_PurjaPunMishin_2017_Si__MO_566683736730_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si'] representative atom coordinates = [[0. 0. 0.28578699] [0.73333873 0.76862656 0.24665043]] spacegroup = 148 cell = [[9.4413, 0, 0], [-4.72065, 8.17640564475, 0], [0, 0, 5.6574]] ========================================= Step Time Energy fmax BFGS: 0 12:51:45 -104.907298 0.478905 BFGS: 1 12:51:46 -104.911533 0.469583 BFGS: 2 12:51:46 -104.936323 0.410939 BFGS: 3 12:51:46 -104.955485 0.360033 BFGS: 4 12:51:46 -104.972524 0.315719 BFGS: 5 12:51:46 -104.988922 0.276492 BFGS: 6 12:51:46 -105.005202 0.247528 BFGS: 7 12:51:47 -105.020064 0.240126 BFGS: 8 12:51:47 -105.036560 0.260370 BFGS: 9 12:51:47 -105.053171 0.270922 BFGS: 10 12:51:47 -105.069849 0.272990 BFGS: 11 12:51:47 -105.086577 0.267511 BFGS: 12 12:51:48 -105.103372 0.255241 BFGS: 13 12:51:48 -105.120277 0.236829 BFGS: 14 12:51:48 -105.137326 0.256011 BFGS: 15 12:51:48 -105.154489 0.284128 BFGS: 16 12:51:48 -105.171621 0.312421 BFGS: 17 12:51:48 -105.188418 0.340400 BFGS: 18 12:51:49 -105.204445 0.367206 BFGS: 19 12:51:49 -105.219295 0.391502 BFGS: 20 12:51:49 -105.232880 0.411437 BFGS: 21 12:51:49 -105.245702 0.424727 BFGS: 22 12:51:49 -105.258853 0.428863 BFGS: 23 12:51:49 -105.273692 0.421139 BFGS: 24 12:51:50 -105.291667 0.397695 BFGS: 25 12:51:50 -105.309913 0.361762 BFGS: 26 12:51:50 -105.328578 0.315773 BFGS: 27 12:51:50 -105.347849 0.260955 BFGS: 28 12:51:50 -105.367383 0.231698 BFGS: 29 12:51:51 -105.386231 0.224691 BFGS: 30 12:51:51 -105.402707 0.195812 BFGS: 31 12:51:51 -105.413349 0.124568 BFGS: 32 12:51:51 -105.416337 0.078620 BFGS: 33 12:51:51 -105.419241 0.032614 BFGS: 34 12:51:51 -105.419795 0.019161 BFGS: 35 12:51:52 -105.420004 0.013585 BFGS: 36 12:51:52 -105.420064 0.012622 BFGS: 37 12:51:52 -105.420108 0.012252 BFGS: 38 12:51:52 -105.420158 0.011613 BFGS: 39 12:51:52 -105.420275 0.013071 BFGS: 40 12:51:53 -105.420495 0.021452 BFGS: 41 12:51:53 -105.420908 0.033126 BFGS: 42 12:51:53 -105.421540 0.041533 BFGS: 43 12:51:53 -105.422225 0.038126 BFGS: 44 12:51:53 -105.422785 0.020835 BFGS: 45 12:51:53 -105.422947 0.006373 BFGS: 46 12:51:54 -105.422979 0.001664 BFGS: 47 12:51:54 -105.422983 0.000483 BFGS: 48 12:51:54 -105.422983 0.000143 BFGS: 49 12:51:54 -105.422983 0.000016 BFGS: 50 12:51:54 -105.422983 0.000004 BFGS: 51 12:51:54 -105.422983 0.000001 BFGS: 52 12:51:55 -105.422983 0.000000 BFGS: 53 12:51:55 -105.422983 0.000000 BFGS: 54 12:51:55 -105.422983 0.000000 Minimization converged after 54 steps. Maximum force component: 2.0063543326731548e-09 eV/Angstrom Maximum stress component: 3.610132538545908e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.10197305e-32 0.00000000e+00 2.70548798e-01] [6.66666667e-01 3.33333333e-01 6.03882131e-01] [3.33333333e-01 6.66666667e-01 9.37215465e-01] [1.00000000e+00 1.00000000e+00 7.29451202e-01] [6.66666667e-01 3.33333333e-01 6.27845353e-02] [3.33333333e-01 6.66666667e-01 3.96117869e-01] [7.37882292e-01 7.70835189e-01 2.69209011e-01] [2.29164811e-01 9.67047104e-01 2.69209011e-01] [3.29528963e-02 2.62117708e-01 2.69209011e-01] [4.04548959e-01 1.04168522e-01 6.02542344e-01] [8.95831478e-01 3.00380437e-01 6.02542344e-01] [6.99619563e-01 5.95451041e-01 6.02542344e-01] [7.12156257e-02 4.37501855e-01 9.35875677e-01] [5.62498145e-01 6.33713770e-01 9.35875677e-01] [3.66286230e-01 9.28784374e-01 9.35875677e-01] [2.62117708e-01 2.29164811e-01 7.30790989e-01] [7.70835189e-01 3.29528963e-02 7.30790989e-01] [9.67047104e-01 7.37882292e-01 7.30790989e-01] [9.28784374e-01 5.62498145e-01 6.41243228e-02] [4.37501855e-01 3.66286230e-01 6.41243228e-02] [6.33713770e-01 7.12156257e-02 6.41243228e-02] [5.95451041e-01 8.95831478e-01 3.97457656e-01] [1.04168522e-01 6.99619563e-01 3.97457656e-01] [3.00380437e-01 4.04548959e-01 3.97457656e-01]] cellpar = Cell([[9.675585596339078, -2.6248104893301795e-13, -8.854141468072008e-17], [-4.837792798169314, 8.379302922920578, -3.5453905846233917e-16], [-5.404899655287301e-17, 4.55718769293659e-15, 5.323920144259504]]) forces = [[-2.03687199e-26 1.71740616e-24 2.00635433e-09] [-2.03687199e-26 1.71740616e-24 2.00635433e-09] [-2.03687199e-26 1.71740616e-24 2.00635433e-09] [ 2.03689320e-26 -1.71740598e-24 -2.00635433e-09] [ 2.03688260e-26 -1.71740598e-24 -2.00635433e-09] [ 2.03688260e-26 -1.71740598e-24 -2.00635433e-09] [-4.62198317e-10 -1.08504045e-09 -6.47622520e-10] [ 1.17077175e-09 1.42244742e-10 -6.47622520e-10] [-7.08573437e-10 9.42795709e-10 -6.47622520e-10] [-4.62198317e-10 -1.08504045e-09 -6.47622520e-10] [ 1.17077175e-09 1.42244742e-10 -6.47622520e-10] [-7.08573437e-10 9.42795709e-10 -6.47622520e-10] [-4.62198317e-10 -1.08504045e-09 -6.47622520e-10] [ 1.17077175e-09 1.42244742e-10 -6.47622520e-10] [-7.08573437e-10 9.42795709e-10 -6.47622520e-10] [ 4.62198317e-10 1.08504045e-09 6.47622520e-10] [-1.17077175e-09 -1.42244742e-10 6.47622520e-10] [ 7.08573437e-10 -9.42795709e-10 6.47622520e-10] [ 4.62198317e-10 1.08504045e-09 6.47622520e-10] [-1.17077175e-09 -1.42244742e-10 6.47622520e-10] [ 7.08573437e-10 -9.42795709e-10 6.47622520e-10] [ 4.62198317e-10 1.08504045e-09 6.47622520e-10] [-1.17077175e-09 -1.42244742e-10 6.47622520e-10] [ 7.08573437e-10 -9.42795709e-10 6.47622520e-10]] stress = [-3.21395384e-11 -3.21395384e-11 3.61013254e-11 4.32922293e-26 4.87567510e-27 -3.79912691e-27] energy per atom = -4.392624288006117 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0