element(s): ['Si'] AFLOW prototype label: A_hP40_191_hjmno Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2149', '1.0165836', '0.61228571', '0.75779551', '0.86747065', '0.38051764', '0.81323099', '0.79060657', '0.68780964'] model name: SW_BalamaneHauchShi_2017Brittle_Si__MO_381114941873_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.61228571] [0.75779551 0. 0. ] [0.86747065 0.7349413 0.5 ] [0.38051764 0. 0.81323099] [0.79060657 0.58121314 0.68780964]] spacegroup = 191 cell = [[10.2149, 0, 0], [-5.10745, 8.8463628971177, 0], [0, 0, 10.3843]] ========================================= Step Time Energy fmax BFGS: 0 15:23:53 -180.388519 0.667975 BFGS: 1 15:23:53 -180.471420 0.435779 BFGS: 2 15:23:53 -180.542623 0.249549 BFGS: 3 15:23:53 -180.557937 0.234847 BFGS: 4 15:23:53 -180.583664 0.193045 BFGS: 5 15:23:53 -180.590538 0.177903 BFGS: 6 15:23:53 -180.595941 0.165599 BFGS: 7 15:23:53 -180.599113 0.158001 BFGS: 8 15:23:53 -180.602396 0.147676 BFGS: 9 15:23:53 -180.606028 0.132370 BFGS: 10 15:23:53 -180.611341 0.128725 BFGS: 11 15:23:53 -180.617479 0.162239 BFGS: 12 15:23:53 -180.622939 0.142130 BFGS: 13 15:23:53 -180.626462 0.082114 BFGS: 14 15:23:54 -180.628306 0.047592 BFGS: 15 15:23:54 -180.629029 0.030801 BFGS: 16 15:23:54 -180.629213 0.015338 BFGS: 17 15:23:54 -180.629257 0.014812 BFGS: 18 15:23:54 -180.629284 0.013954 BFGS: 19 15:23:54 -180.629310 0.013014 BFGS: 20 15:23:54 -180.629330 0.012487 BFGS: 21 15:23:54 -180.629349 0.012228 BFGS: 22 15:23:55 -180.629378 0.011819 BFGS: 23 15:23:56 -180.629433 0.011745 BFGS: 24 15:23:56 -180.629521 0.014855 BFGS: 25 15:23:57 -180.629606 0.011709 BFGS: 26 15:23:57 -180.629645 0.004511 BFGS: 27 15:23:57 -180.629651 0.000924 BFGS: 28 15:23:58 -180.629651 0.000281 BFGS: 29 15:23:58 -180.629652 0.000105 BFGS: 30 15:23:58 -180.629652 0.000017 BFGS: 31 15:23:58 -180.629652 0.000003 BFGS: 32 15:23:59 -180.629652 0.000001 BFGS: 33 15:23:59 -180.629652 0.000000 BFGS: 34 15:23:59 -180.629652 0.000000 BFGS: 35 15:23:59 -180.629652 0.000000 BFGS: 36 15:23:59 -180.629652 0.000000 BFGS: 37 15:24:00 -180.629652 0.000000 Minimization converged after 37 steps. Maximum force component: 6.416743439683467e-09 eV/Angstrom Maximum stress component: 2.3882591017970142e-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'] basis = [[3.33333330e-01 6.66666670e-01 6.12510934e-01] [6.66666663e-01 3.33333337e-01 6.12510934e-01] [6.66666663e-01 3.33333337e-01 3.87489066e-01] [3.33333330e-01 6.66666670e-01 3.87489066e-01] [7.56547304e-01 3.33333361e-09 9.01579992e-36] [9.99999997e-01 7.56547311e-01 9.98137677e-37] [2.43452689e-01 2.43452696e-01 0.00000000e+00] [2.43452689e-01 3.33333361e-09 6.60073821e-37] [9.99999997e-01 2.43452696e-01 0.00000000e+00] [7.56547304e-01 7.56547311e-01 3.12408202e-36] [8.67637270e-01 7.35274550e-01 5.00000000e-01] [2.64725450e-01 1.32362730e-01 5.00000000e-01] [8.67637270e-01 1.32362730e-01 5.00000000e-01] [1.32362723e-01 2.64725457e-01 5.00000000e-01] [7.35274543e-01 8.67637277e-01 5.00000000e-01] [1.32362723e-01 8.67637277e-01 5.00000000e-01] [3.79001602e-01 3.33333361e-09 8.09724143e-01] [9.99999997e-01 3.79001609e-01 8.09724143e-01] [6.20998391e-01 6.20998398e-01 8.09724143e-01] [6.20998391e-01 3.33333361e-09 8.09724143e-01] [9.99999997e-01 6.20998398e-01 8.09724143e-01] [3.79001602e-01 3.79001609e-01 8.09724143e-01] [9.99999997e-01 3.79001609e-01 1.90275857e-01] [3.79001602e-01 3.33333361e-09 1.90275857e-01] [6.20998391e-01 6.20998398e-01 1.90275857e-01] [9.99999997e-01 6.20998398e-01 1.90275857e-01] [6.20998391e-01 3.33333361e-09 1.90275857e-01] [3.79001602e-01 3.79001609e-01 1.90275857e-01] [7.90209484e-01 5.80418978e-01 6.85603849e-01] [4.19581022e-01 2.09790516e-01 6.85603849e-01] [7.90209484e-01 2.09790516e-01 6.85603849e-01] [2.09790509e-01 4.19581029e-01 6.85603849e-01] [5.80418971e-01 7.90209491e-01 6.85603849e-01] [2.09790509e-01 7.90209491e-01 6.85603849e-01] [5.80418971e-01 7.90209491e-01 3.14396151e-01] [2.09790509e-01 4.19581029e-01 3.14396151e-01] [2.09790509e-01 7.90209491e-01 3.14396151e-01] [4.19581022e-01 2.09790516e-01 3.14396151e-01] [7.90209484e-01 5.80418978e-01 3.14396151e-01] [7.90209484e-01 2.09790516e-01 3.14396151e-01]] cellpar = Cell([[10.176951556993249, 8.82697912002333e-18, 1.4916587401885586e-37], [-5.088475778496624, 8.813498581439752, -3.3144857120087824e-37], [1.4376724670123205e-36, -1.2886718747445273e-35, 10.31574204485238]]) forces = [[-1.00352490e-30 -8.01684906e-45 6.41674344e-09] [ 2.92694763e-31 7.24231716e-32 6.41674344e-09] [-8.36270752e-32 -4.34539029e-31 -6.41674344e-09] [-8.90309234e-46 5.79385372e-31 -6.41674344e-09] [-9.78736089e-10 -8.48472226e-28 8.47675584e-32] [ 4.89368045e-10 -8.47610317e-10 1.69535117e-31] [ 4.89368045e-10 8.47610317e-10 -8.47675584e-32] [ 9.78736089e-10 8.50210382e-28 1.43455556e-47] [-4.89368045e-10 8.47610317e-10 -8.47675584e-32] [-4.89368045e-10 -8.47610317e-10 8.47675584e-32] [ 3.79112214e-26 3.20405426e-10 1.69535117e-31] [-2.77479238e-10 -1.60202713e-10 -1.69535117e-31] [ 2.77479238e-10 -1.60202713e-10 8.73611509e-48] [-3.79112214e-26 -3.20405426e-10 9.33807865e-48] [ 2.77479238e-10 1.60202713e-10 -6.01963552e-49] [-2.77479238e-10 1.60202713e-10 1.69535117e-31] [ 1.27396514e-10 1.11366447e-28 1.61649315e-09] [-6.36982571e-11 1.10328618e-10 1.61649315e-09] [-6.36982571e-11 -1.10328618e-10 1.61649315e-09] [-1.27396514e-10 -1.10787062e-28 1.61649315e-09] [ 6.36982571e-11 -1.10328618e-10 1.61649315e-09] [ 6.36982571e-11 1.10328618e-10 1.61649315e-09] [-6.36982571e-11 1.10328618e-10 -1.61649315e-09] [ 1.27396514e-10 1.10207676e-28 -1.61649315e-09] [-6.36982571e-11 -1.10328618e-10 -1.61649315e-09] [ 6.36982571e-11 -1.10328618e-10 -1.61649315e-09] [-1.27396514e-10 -1.11366447e-28 -1.61649315e-09] [ 6.36982571e-11 1.10328618e-10 -1.61649315e-09] [ 2.54308490e-26 -4.98433796e-10 -2.59825041e-09] [ 4.31656329e-10 2.49216898e-10 -2.59825041e-09] [-4.31656329e-10 2.49216898e-10 -2.59825041e-09] [-9.11978570e-26 4.98433796e-10 -2.59825041e-09] [-4.31656329e-10 -2.49216898e-10 -2.59825041e-09] [ 4.31656329e-10 -2.49216898e-10 -2.59825041e-09] [-4.31656329e-10 -2.49216898e-10 2.59825041e-09] [-2.54308490e-26 4.98433796e-10 2.59825041e-09] [ 4.31656329e-10 -2.49216898e-10 2.59825041e-09] [ 4.31656329e-10 2.49216898e-10 2.59825041e-09] [ 9.11978570e-26 -4.98433796e-10 2.59825041e-09] [-4.31656329e-10 2.49216898e-10 2.59825041e-09]] stress = [ 2.38825910e-11 2.38825910e-11 -2.20538479e-11 1.05209919e-34 1.82228925e-34 -2.35523681e-28] energy per atom = -4.515741287777811 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0