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: SW_LeeHwang_2012GGA_Si__MO_040570764911_001 ==== 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 16:06:44 -61.118399 0.7799 BFGS: 1 16:06:44 -61.188912 0.7107 BFGS: 2 16:06:44 -61.468157 0.5636 BFGS: 3 16:06:44 -61.732634 0.6225 BFGS: 4 16:06:44 -62.026501 0.8000 BFGS: 5 16:06:44 -62.369136 1.0097 BFGS: 6 16:06:44 -62.756245 1.1691 BFGS: 7 16:06:44 -63.161678 1.2013 BFGS: 8 16:06:44 -63.536727 1.0342 BFGS: 9 16:06:44 -63.810439 0.6197 BFGS: 10 16:06:44 -63.905432 0.3284 BFGS: 11 16:06:44 -63.915241 0.2916 BFGS: 12 16:06:44 -63.934525 0.2137 BFGS: 13 16:06:44 -63.943864 0.1886 BFGS: 14 16:06:44 -63.949012 0.1817 BFGS: 15 16:06:44 -63.954144 0.1784 BFGS: 16 16:06:44 -63.959459 0.1723 BFGS: 17 16:06:44 -63.963729 0.1617 BFGS: 18 16:06:44 -63.966619 0.1503 BFGS: 19 16:06:45 -63.969512 0.1373 BFGS: 20 16:06:45 -63.973498 0.1183 BFGS: 21 16:06:45 -63.977438 0.0985 BFGS: 22 16:06:45 -63.979475 0.0903 BFGS: 23 16:06:45 -63.979988 0.0919 BFGS: 24 16:06:45 -63.980199 0.0934 BFGS: 25 16:06:45 -63.980726 0.0946 BFGS: 26 16:06:45 -63.981805 0.0917 BFGS: 27 16:06:45 -63.983862 0.0782 BFGS: 28 16:06:45 -63.986105 0.0836 BFGS: 29 16:06:45 -63.987765 0.0916 BFGS: 30 16:06:45 -63.988112 0.0926 BFGS: 31 16:06:45 -63.988218 0.0918 BFGS: 32 16:06:45 -63.988266 0.0905 BFGS: 33 16:06:45 -63.988284 0.0898 BFGS: 34 16:06:45 -63.988294 0.0888 BFGS: 35 16:06:45 -63.988297 0.0886 BFGS: 36 16:06:45 -63.988327 0.0873 BFGS: 37 16:06:45 -63.988383 0.0858 BFGS: 38 16:06:45 -63.988552 0.0826 BFGS: 39 16:06:45 -63.988965 0.0820 BFGS: 40 16:06:45 -63.990035 0.0987 BFGS: 41 16:06:45 -63.992581 0.1196 BFGS: 42 16:06:45 -63.997645 0.1354 BFGS: 43 16:06:45 -64.003578 0.1313 BFGS: 44 16:06:45 -64.008728 0.1147 BFGS: 45 16:06:45 -64.013004 0.0926 BFGS: 46 16:06:45 -64.016306 0.0688 BFGS: 47 16:06:45 -64.018612 0.0450 BFGS: 48 16:06:45 -64.019970 0.0221 BFGS: 49 16:06:45 -64.020444 0.0013 BFGS: 50 16:06:45 -64.020446 0.0003 BFGS: 51 16:06:45 -64.020447 0.0001 BFGS: 52 16:06:45 -64.020447 0.0000 BFGS: 53 16:06:45 -64.020447 0.0000 BFGS: 54 16:06:45 -64.020447 0.0000 BFGS: 55 16:06:45 -64.020447 0.0000 BFGS: 56 16:06:45 -64.020447 0.0000 BFGS: 57 16:06:45 -64.020447 0.0000 Minimization converged after 57 steps. Maximum force component: 3.101793862951101e-09 eV/Angstrom Maximum stress component: 4.558136501313848e-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 = [[1.29102927e-32 2.40320246e-32 1.98094797e-01] [6.66666667e-01 3.33333333e-01 5.31428131e-01] [3.33333333e-01 6.66666667e-01 8.64761464e-01] [1.00000000e+00 1.00000000e+00 8.01905203e-01] [6.66666667e-01 3.33333333e-01 1.35238536e-01] [3.33333333e-01 6.66666667e-01 4.68571869e-01] [7.32698266e-01 7.67301734e-01 2.67301734e-01] [2.32698266e-01 9.65396532e-01 2.67301734e-01] [3.46034685e-02 2.67301734e-01 2.67301734e-01] [3.99364932e-01 1.00635068e-01 6.00635068e-01] [8.99364932e-01 2.98729865e-01 6.00635068e-01] [7.01270135e-01 6.00635068e-01 6.00635068e-01] [6.60315991e-02 4.33968401e-01 9.33968401e-01] [5.66031599e-01 6.32063198e-01 9.33968401e-01] [3.67936802e-01 9.33968401e-01 9.33968401e-01] [2.67301734e-01 2.32698266e-01 7.32698266e-01] [7.67301734e-01 3.46034685e-02 7.32698266e-01] [9.65396532e-01 7.32698266e-01 7.32698266e-01] [9.33968401e-01 5.66031599e-01 6.60315991e-02] [4.33968401e-01 3.67936802e-01 6.60315991e-02] [6.32063198e-01 6.60315991e-02 6.60315991e-02] [6.00635068e-01 8.99364932e-01 3.99364932e-01] [1.00635068e-01 7.01270135e-01 3.99364932e-01] [2.98729865e-01 3.99364932e-01 3.99364932e-01]] cellpar = Cell([[9.475877793180027, 2.6968317603021643e-12, 4.2137076589178285e-17], [-4.737938896592353, 8.206350892049386, 5.821031215378154e-17], [2.4831087297239257e-17, 4.787520250239853e-15, 5.802766364838663]]) forces = [[ 5.42427222e-27 1.04586874e-24 1.26765655e-09] [ 5.42411648e-27 1.04586901e-24 1.26765655e-09] [ 5.42453177e-27 1.04586865e-24 1.26765655e-09] [-5.42505088e-27 -1.04586847e-24 -1.26765655e-09] [-5.42401266e-27 -1.04586919e-24 -1.26765655e-09] [-5.42494706e-27 -1.04586865e-24 -1.26765655e-09] [-3.10179386e-09 -2.77822970e-11 8.55461792e-10] [ 1.57495711e-09 -2.67234113e-09 8.55461792e-10] [ 1.52683676e-09 2.70012343e-09 8.55461792e-10] [-3.10179386e-09 -2.77822970e-11 8.55461792e-10] [ 1.57495711e-09 -2.67234113e-09 8.55461792e-10] [ 1.52683676e-09 2.70012343e-09 8.55461792e-10] [-3.10179386e-09 -2.77822970e-11 8.55461792e-10] [ 1.57495711e-09 -2.67234113e-09 8.55461792e-10] [ 1.52683676e-09 2.70012343e-09 8.55461792e-10] [ 3.10179386e-09 2.77822970e-11 -8.55461792e-10] [-1.57495711e-09 2.67234113e-09 -8.55461792e-10] [-1.52683676e-09 -2.70012343e-09 -8.55461792e-10] [ 3.10179386e-09 2.77822970e-11 -8.55461792e-10] [-1.57495711e-09 2.67234113e-09 -8.55461792e-10] [-1.52683676e-09 -2.70012343e-09 -8.55461792e-10] [ 3.10179386e-09 2.77822970e-11 -8.55461792e-10] [-1.57495711e-09 2.67234113e-09 -8.55461792e-10] [-1.52683676e-09 -2.70012343e-09 -8.55461792e-10]] stress = [ 4.15523542e-12 4.15523542e-12 -4.55813650e-11 -2.70921622e-26 -8.16505478e-27 -6.75879210e-29] energy per atom = -2.667518605368892 =============================================== 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.