element(s): ['Si'] AFLOW prototype label: A_cP46_223_cik Parameter names: ['a', 'x2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.227', '0.68367841', '0.30783925', '0.1171895'] model name: ThreeBodyBondOrder_KDS_KhorDasSarma_1988_Si__MO_722489435928_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0. 0.5 ] [0.68367841 0.68367841 0.68367841] [0. 0.30783925 0.1171895 ]] spacegroup = 223 cell = [[10.227, 0, 0], [0, 10.227, 0], [0, 0, 10.227]] ========================================= Step Time Energy fmax BFGS: 0 17:38:30 -214.281483 0.443667 BFGS: 1 17:38:30 -214.344304 0.327143 BFGS: 2 17:38:31 -214.434384 0.233365 BFGS: 3 17:38:31 -214.438706 0.226783 BFGS: 4 17:38:31 -214.449204 0.208552 BFGS: 5 17:38:32 -214.457421 0.193882 BFGS: 6 17:38:32 -214.471593 0.166918 BFGS: 7 17:38:32 -214.488778 0.179530 BFGS: 8 17:38:32 -214.506870 0.182239 BFGS: 9 17:38:32 -214.524850 0.150067 BFGS: 10 17:38:32 -214.539699 0.087543 BFGS: 11 17:38:33 -214.546717 0.071375 BFGS: 12 17:38:33 -214.547900 0.038134 BFGS: 13 17:38:33 -214.548295 0.003770 BFGS: 14 17:38:34 -214.548303 0.001038 BFGS: 15 17:38:35 -214.548304 0.000098 BFGS: 16 17:38:35 -214.548304 0.000014 BFGS: 17 17:38:36 -214.548304 0.000002 BFGS: 18 17:38:36 -214.548304 0.000000 BFGS: 19 17:38:36 -214.548304 0.000000 Minimization converged after 19 steps. Maximum force component: 1.1654586198840604e-09 eV/Angstrom Maximum stress component: 3.912496844512691e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 5.31166723e-34 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 5.50136963e-34] [5.00000000e-01 7.50000000e-01 0.00000000e+00] [5.19099019e-34 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [6.83922249e-01 6.83922249e-01 6.83922249e-01] [3.16077751e-01 3.16077751e-01 6.83922249e-01] [3.16077751e-01 6.83922249e-01 3.16077751e-01] [6.83922249e-01 3.16077751e-01 3.16077751e-01] [1.83922249e-01 1.83922249e-01 8.16077751e-01] [8.16077751e-01 8.16077751e-01 8.16077751e-01] [1.83922249e-01 8.16077751e-01 1.83922249e-01] [8.16077751e-01 1.83922249e-01 1.83922249e-01] [3.16077751e-01 3.16077751e-01 3.16077751e-01] [6.83922249e-01 6.83922249e-01 3.16077751e-01] [6.83922249e-01 3.16077751e-01 6.83922249e-01] [3.16077751e-01 6.83922249e-01 6.83922249e-01] [8.16077751e-01 8.16077751e-01 1.83922249e-01] [1.83922249e-01 1.83922249e-01 1.83922249e-01] [8.16077751e-01 1.83922249e-01 8.16077751e-01] [1.83922249e-01 8.16077751e-01 8.16077751e-01] [0.00000000e+00 3.06071957e-01 1.18425615e-01] [0.00000000e+00 6.93928043e-01 1.18425615e-01] [1.55990599e-36 3.06071957e-01 8.81574385e-01] [1.48630868e-37 6.93928043e-01 8.81574385e-01] [1.18425615e-01 1.13821441e-34 3.06071957e-01] [1.18425615e-01 0.00000000e+00 6.93928043e-01] [8.81574385e-01 3.79404802e-35 3.06071957e-01] [8.81574385e-01 0.00000000e+00 6.93928043e-01] [3.06071957e-01 1.18425615e-01 3.79404802e-35] [6.93928043e-01 1.18425615e-01 4.74256003e-35] [3.06071957e-01 8.81574385e-01 0.00000000e+00] [6.93928043e-01 8.81574385e-01 0.00000000e+00] [8.06071957e-01 5.00000000e-01 3.81574385e-01] [1.93928043e-01 5.00000000e-01 3.81574385e-01] [8.06071957e-01 5.00000000e-01 6.18425615e-01] [1.93928043e-01 5.00000000e-01 6.18425615e-01] [5.00000000e-01 6.18425615e-01 1.93928043e-01] [5.00000000e-01 6.18425615e-01 8.06071957e-01] [5.00000000e-01 3.81574385e-01 1.93928043e-01] [5.00000000e-01 3.81574385e-01 8.06071957e-01] [6.18425615e-01 8.06071957e-01 5.00000000e-01] [6.18425615e-01 1.93928043e-01 5.00000000e-01] [3.81574385e-01 8.06071957e-01 5.00000000e-01] [3.81574385e-01 1.93928043e-01 5.00000000e-01]] cellpar = Cell([[10.152375162435927, 6.104852611796482e-32, 3.3751262168090493e-32], [4.008299779500588e-32, 10.152375162435927, 6.092963160650202e-18], [-7.952899062953294e-32, 6.092963160650334e-18, 10.152375162435927]]) forces = [[-7.20505760e-65 -1.82492458e-32 -1.09523122e-50] [ 1.04281404e-32 3.38914564e-32 5.21407022e-33] [ 2.04223019e-64 -1.56461603e-50 -2.60703511e-32] [-2.04223019e-64 1.56461603e-50 2.60703511e-32] [-1.64569091e-32 -9.89591136e-65 -5.47104934e-65] [ 2.15080397e-32 5.21407022e-33 3.12923205e-51] [ 3.52166882e-10 3.52166882e-10 3.52166882e-10] [-3.52166882e-10 -3.52166882e-10 3.52166882e-10] [-3.52166882e-10 3.52166882e-10 -3.52166882e-10] [ 3.52166882e-10 -3.52166882e-10 -3.52166882e-10] [ 3.52166882e-10 3.52166882e-10 -3.52166882e-10] [-3.52166882e-10 -3.52166882e-10 -3.52166882e-10] [ 3.52166882e-10 -3.52166882e-10 3.52166882e-10] [-3.52166882e-10 3.52166882e-10 3.52166882e-10] [-3.52166882e-10 -3.52166882e-10 -3.52166882e-10] [ 3.52166882e-10 3.52166882e-10 -3.52166882e-10] [ 3.52166882e-10 -3.52166882e-10 3.52166882e-10] [-3.52166882e-10 3.52166882e-10 3.52166882e-10] [-3.52166882e-10 -3.52166882e-10 3.52166882e-10] [ 3.52166882e-10 3.52166882e-10 3.52166882e-10] [-3.52166882e-10 3.52166882e-10 -3.52166882e-10] [ 3.52166882e-10 -3.52166882e-10 -3.52166882e-10] [-1.25137685e-31 1.16545862e-09 -6.67485363e-11] [ 1.25137685e-31 -1.16545862e-09 -6.67485363e-11] [ 8.34251236e-32 1.16545862e-09 6.67485363e-11] [ 8.34251235e-32 -1.16545862e-09 6.67485363e-11] [-6.67485363e-11 6.99535162e-28 1.16545862e-09] [-6.67485363e-11 -6.99535162e-28 -1.16545862e-09] [ 6.67485363e-11 6.99535162e-28 1.16545862e-09] [ 6.67485363e-11 -6.99368311e-28 -1.16545862e-09] [ 1.16545862e-09 -6.67485363e-11 -3.99758089e-29] [-1.16545862e-09 -6.67485363e-11 -4.00592340e-29] [ 1.16545862e-09 6.67485363e-11 4.01426592e-29] [-1.16545862e-09 6.67485363e-11 4.01009466e-29] [ 1.16545862e-09 4.00905185e-29 6.67485363e-11] [-1.16545862e-09 4.01218029e-29 6.67485363e-11] [ 1.16545862e-09 -4.00044863e-29 -6.67485363e-11] [-1.16545862e-09 -4.00070933e-29 -6.67485363e-11] [ 6.25688427e-32 -6.67485363e-11 -1.16545862e-09] [-1.25137685e-31 -6.67485363e-11 1.16545862e-09] [ 1.25137685e-31 6.67485363e-11 -1.16545862e-09] [ 1.82492458e-32 6.67485363e-11 1.16545862e-09] [-6.67485363e-11 1.16545862e-09 6.99326599e-28] [-6.67485363e-11 -1.16545862e-09 -6.99407417e-28] [ 6.67485363e-11 1.16545862e-09 6.99410024e-28] [ 6.67485363e-11 -1.16545862e-09 -6.99410024e-28]] stress = [-3.91249684e-11 -3.91249684e-11 -3.91249684e-11 -2.26085623e-30 -3.98624410e-35 -2.34176768e-51] energy per atom = -4.664093568226484 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0