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: Sim_LAMMPS_MEAM_LenoskySadighAlonso_2000_Si__SM_622320990752_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 09:36:01 -105.136860 0.803020 BFGS: 1 09:36:01 -105.239663 0.751843 BFGS: 2 09:36:02 -105.573053 0.599732 BFGS: 3 09:36:02 -105.792457 0.587663 BFGS: 4 09:36:02 -105.985698 0.779097 BFGS: 5 09:36:02 -106.161289 0.860003 BFGS: 6 09:36:02 -106.299731 0.829151 BFGS: 7 09:36:02 -106.458911 0.588169 BFGS: 8 09:36:02 -106.649470 0.216193 BFGS: 9 09:36:02 -106.660394 0.189246 BFGS: 10 09:36:02 -106.676599 0.184583 BFGS: 11 09:36:02 -106.694147 0.216283 BFGS: 12 09:36:02 -106.713438 0.273030 BFGS: 13 09:36:02 -106.755675 0.418500 BFGS: 14 09:36:02 -106.965419 0.897252 BFGS: 15 09:36:03 -107.312515 1.248540 BFGS: 16 09:36:03 -107.719503 1.273981 BFGS: 17 09:36:03 -108.086459 1.032387 BFGS: 18 09:36:03 -108.374975 0.625083 BFGS: 19 09:36:03 -108.477942 0.432832 BFGS: 20 09:36:03 -108.499408 0.385881 BFGS: 21 09:36:03 -108.510251 0.389779 BFGS: 22 09:36:03 -108.537529 0.395705 BFGS: 23 09:36:03 -108.568981 0.387032 BFGS: 24 09:36:03 -108.599820 0.357877 BFGS: 25 09:36:03 -108.626708 0.262836 BFGS: 26 09:36:03 -108.653259 0.190825 BFGS: 27 09:36:03 -108.680703 0.200087 BFGS: 28 09:36:03 -108.710526 0.255487 BFGS: 29 09:36:03 -108.717917 0.297421 BFGS: 30 09:36:03 -108.721223 0.284252 BFGS: 31 09:36:03 -108.729442 0.228700 BFGS: 32 09:36:03 -108.732482 0.201581 BFGS: 33 09:36:04 -108.739632 0.130928 BFGS: 34 09:36:04 -108.745611 0.105017 BFGS: 35 09:36:04 -108.749949 0.057263 BFGS: 36 09:36:04 -108.750999 0.016790 BFGS: 37 09:36:04 -108.751130 0.002026 BFGS: 38 09:36:04 -108.751133 0.000294 BFGS: 39 09:36:04 -108.751133 0.000047 BFGS: 40 09:36:04 -108.751133 0.000010 BFGS: 41 09:36:04 -108.751133 0.000001 BFGS: 42 09:36:04 -108.751133 0.000000 BFGS: 43 09:36:04 -108.751133 0.000000 Minimization converged after 43 steps. Maximum force component: 1.951071507064367e-09 eV/Angstrom Maximum stress component: 9.748665232474464e-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 = [[1.04083159e-31 2.23542912e-31 1.98398991e-01] [6.66666667e-01 3.33333333e-01 5.31732324e-01] [3.33333333e-01 6.66666667e-01 8.65065658e-01] [1.00000000e+00 1.00000000e+00 8.01601009e-01] [6.66666667e-01 3.33333333e-01 1.34934342e-01] [3.33333333e-01 6.66666667e-01 4.68267676e-01] [7.32799664e-01 7.67200336e-01 2.67200336e-01] [2.32799664e-01 9.65599327e-01 2.67200336e-01] [3.44006727e-02 2.67200336e-01 2.67200336e-01] [3.99466330e-01 1.00533670e-01 6.00533670e-01] [8.99466330e-01 2.98932661e-01 6.00533670e-01] [7.01067339e-01 6.00533670e-01 6.00533670e-01] [6.61329970e-02 4.33867003e-01 9.33867003e-01] [5.66132997e-01 6.32265994e-01 9.33867003e-01] [3.67734006e-01 9.33867003e-01 9.33867003e-01] [2.67200336e-01 2.32799664e-01 7.32799664e-01] [7.67200336e-01 3.44006727e-02 7.32799664e-01] [9.65599327e-01 7.32799664e-01 7.32799664e-01] [9.33867003e-01 5.66132997e-01 6.61329970e-02] [4.33867003e-01 3.67734006e-01 6.61329970e-02] [6.32265994e-01 6.61329970e-02 6.61329970e-02] [6.00533670e-01 8.99466330e-01 3.99466330e-01] [1.00533670e-01 7.01067339e-01 3.99466330e-01] [2.98932661e-01 3.99466330e-01 3.99466330e-01]] cellpar = Cell([[9.168354889516145, -3.703414104625047e-14, -1.242485605107027e-17], [-4.584177444758041, 7.940028245232252, 1.7485054227712147e-16], [-6.8681296185108094e-18, 4.6938063313818645e-15, 5.614447815079459]]) forces = [[-8.54461979e-28 5.81347719e-25 6.95371387e-10] [-8.54662883e-28 5.81347719e-25 6.95371387e-10] [-8.54662883e-28 5.81347719e-25 6.95371387e-10] [ 8.50644796e-28 -5.81346327e-25 -6.95371387e-10] [ 8.50644796e-28 -5.81346327e-25 -6.95371387e-10] [ 8.50644796e-28 -5.81346327e-25 -6.95371387e-10] [-1.89412420e-09 -6.21423672e-10 1.00820750e-10] [ 1.48523078e-09 -1.32964784e-09 1.00820750e-10] [ 4.08893412e-10 1.95107151e-09 1.00820750e-10] [-1.89412420e-09 -6.21423672e-10 1.00820750e-10] [ 1.48523078e-09 -1.32964784e-09 1.00820750e-10] [ 4.08893412e-10 1.95107151e-09 1.00820750e-10] [-1.89412420e-09 -6.21423672e-10 1.00820750e-10] [ 1.48523078e-09 -1.32964784e-09 1.00820750e-10] [ 4.08893412e-10 1.95107151e-09 1.00820750e-10] [ 1.89412420e-09 6.21423672e-10 -1.00820750e-10] [-1.48523078e-09 1.32964784e-09 -1.00820750e-10] [-4.08893412e-10 -1.95107151e-09 -1.00820750e-10] [ 1.89412420e-09 6.21423672e-10 -1.00820750e-10] [-1.48523078e-09 1.32964784e-09 -1.00820750e-10] [-4.08893412e-10 -1.95107151e-09 -1.00820750e-10] [ 1.89412420e-09 6.21423672e-10 -1.00820750e-10] [-1.48523078e-09 1.32964784e-09 -1.00820750e-10] [-4.08893412e-10 -1.95107151e-09 -1.00820750e-10]] stress = [ 9.74866523e-11 9.74866523e-11 8.82322114e-11 -3.62890647e-26 1.65498789e-26 3.33060844e-26] energy per atom = -4.531297213940418 =============================================== 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.