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 15:15:06 -104.907298 0.478905 BFGS: 1 15:15:06 -104.911533 0.469583 BFGS: 2 15:15:06 -104.936323 0.410939 BFGS: 3 15:15:06 -104.955485 0.360033 BFGS: 4 15:15:06 -104.972524 0.315719 BFGS: 5 15:15:07 -104.988922 0.276492 BFGS: 6 15:15:07 -105.005202 0.247528 BFGS: 7 15:15:07 -105.020064 0.240126 BFGS: 8 15:15:07 -105.036560 0.260370 BFGS: 9 15:15:07 -105.053171 0.270922 BFGS: 10 15:15:07 -105.069849 0.272990 BFGS: 11 15:15:07 -105.086577 0.267511 BFGS: 12 15:15:07 -105.103372 0.255241 BFGS: 13 15:15:07 -105.120277 0.236829 BFGS: 14 15:15:08 -105.137326 0.256011 BFGS: 15 15:15:08 -105.154489 0.284128 BFGS: 16 15:15:08 -105.171621 0.312421 BFGS: 17 15:15:08 -105.188418 0.340400 BFGS: 18 15:15:08 -105.204445 0.367206 BFGS: 19 15:15:08 -105.219295 0.391502 BFGS: 20 15:15:08 -105.232880 0.411437 BFGS: 21 15:15:08 -105.245702 0.424727 BFGS: 22 15:15:08 -105.258853 0.428863 BFGS: 23 15:15:08 -105.273692 0.421139 BFGS: 24 15:15:08 -105.291667 0.397695 BFGS: 25 15:15:08 -105.309913 0.361762 BFGS: 26 15:15:08 -105.328578 0.315773 BFGS: 27 15:15:08 -105.347849 0.260955 BFGS: 28 15:15:08 -105.367383 0.231698 BFGS: 29 15:15:09 -105.386231 0.224691 BFGS: 30 15:15:09 -105.402707 0.195812 BFGS: 31 15:15:09 -105.413349 0.124568 BFGS: 32 15:15:09 -105.416337 0.078620 BFGS: 33 15:15:09 -105.419241 0.032614 BFGS: 34 15:15:09 -105.419795 0.019161 BFGS: 35 15:15:09 -105.420004 0.013585 BFGS: 36 15:15:09 -105.420064 0.012622 BFGS: 37 15:15:09 -105.420108 0.012252 BFGS: 38 15:15:09 -105.420158 0.011613 BFGS: 39 15:15:09 -105.420275 0.013071 BFGS: 40 15:15:09 -105.420495 0.021452 BFGS: 41 15:15:10 -105.420908 0.033126 BFGS: 42 15:15:10 -105.421540 0.041533 BFGS: 43 15:15:10 -105.422225 0.038126 BFGS: 44 15:15:10 -105.422785 0.020835 BFGS: 45 15:15:10 -105.422947 0.006373 BFGS: 46 15:15:10 -105.422979 0.001664 BFGS: 47 15:15:10 -105.422983 0.000483 BFGS: 48 15:15:10 -105.422983 0.000143 BFGS: 49 15:15:10 -105.422983 0.000016 BFGS: 50 15:15:10 -105.422983 0.000004 BFGS: 51 15:15:10 -105.422983 0.000001 BFGS: 52 15:15:10 -105.422983 0.000000 BFGS: 53 15:15:10 -105.422983 0.000000 BFGS: 54 15:15:10 -105.422983 0.000000 Minimization converged after 54 steps. Maximum force component: 2.0063554613998966e-09 eV/Angstrom Maximum stress component: 3.6101644587256575e-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 = [[0. 0. 0.2705488 ] [0.66666667 0.33333333 0.60388213] [0.33333333 0.66666667 0.93721546] [1. 1. 0.7294512 ] [0.66666667 0.33333333 0.06278454] [0.33333333 0.66666667 0.39611787] [0.73788229 0.77083519 0.26920901] [0.22916481 0.9670471 0.26920901] [0.0329529 0.26211771 0.26920901] [0.40454896 0.10416852 0.60254234] [0.89583148 0.30038044 0.60254234] [0.69961956 0.59545104 0.60254234] [0.07121563 0.43750186 0.93587568] [0.56249814 0.63371377 0.93587568] [0.36628623 0.92878437 0.93587568] [0.26211771 0.22916481 0.73079099] [0.77083519 0.0329529 0.73079099] [0.9670471 0.73788229 0.73079099] [0.92878437 0.56249814 0.06412432] [0.43750186 0.36628623 0.06412432] [0.63371377 0.07121563 0.06412432] [0.59545104 0.89583148 0.39745766] [0.10416852 0.69961956 0.39745766] [0.30038044 0.40454896 0.39745766]] cellpar = Cell([[9.67558559633908, -2.3388509653594644e-13, -8.8541414680743e-17], [-4.837792798169335, 8.379302922920562, -3.5453905846231713e-16], [-5.4048996552872464e-17, 4.557187692936596e-15, 5.323920144259506]]) forces = [[-2.03681285e-26 1.71740719e-24 2.00635546e-09] [-2.03678833e-26 1.71740713e-24 2.00635546e-09] [-2.03676713e-26 1.71740713e-24 2.00635546e-09] [ 2.03684134e-26 -1.71740731e-24 -2.00635546e-09] [ 2.03687314e-26 -1.71740713e-24 -2.00635546e-09] [ 2.03687314e-26 -1.71740750e-24 -2.00635546e-09] [-4.62200237e-10 -1.08504739e-09 -6.47623288e-10] [ 1.17077873e-09 1.42246550e-10 -6.47623288e-10] [-7.08578488e-10 9.42800844e-10 -6.47623288e-10] [-4.62200237e-10 -1.08504739e-09 -6.47623288e-10] [ 1.17077873e-09 1.42246550e-10 -6.47623288e-10] [-7.08578488e-10 9.42800844e-10 -6.47623288e-10] [-4.62200237e-10 -1.08504739e-09 -6.47623288e-10] [ 1.17077873e-09 1.42246550e-10 -6.47623288e-10] [-7.08578488e-10 9.42800844e-10 -6.47623288e-10] [ 4.62200237e-10 1.08504739e-09 6.47623288e-10] [-1.17077873e-09 -1.42246550e-10 6.47623288e-10] [ 7.08578488e-10 -9.42800844e-10 6.47623288e-10] [ 4.62200237e-10 1.08504739e-09 6.47623288e-10] [-1.17077873e-09 -1.42246550e-10 6.47623288e-10] [ 7.08578488e-10 -9.42800844e-10 6.47623288e-10] [ 4.62200237e-10 1.08504739e-09 6.47623288e-10] [-1.17077873e-09 -1.42246550e-10 6.47623288e-10] [ 7.08578488e-10 -9.42800844e-10 6.47623288e-10]] stress = [-3.21394275e-11 -3.21394275e-11 3.61016446e-11 4.32922729e-26 4.87572222e-27 1.31903541e-26] energy per atom = -4.392624288006116 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0