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 16:07:15 -180.388519 0.667975 BFGS: 1 16:07:15 -180.471420 0.435779 BFGS: 2 16:07:15 -180.542623 0.249549 BFGS: 3 16:07:15 -180.557937 0.234847 BFGS: 4 16:07:15 -180.583664 0.193045 BFGS: 5 16:07:15 -180.590538 0.177903 BFGS: 6 16:07:15 -180.595941 0.165599 BFGS: 7 16:07:15 -180.599113 0.158001 BFGS: 8 16:07:15 -180.602396 0.147676 BFGS: 9 16:07:16 -180.606028 0.132370 BFGS: 10 16:07:16 -180.611341 0.128725 BFGS: 11 16:07:16 -180.617479 0.162239 BFGS: 12 16:07:16 -180.622939 0.142130 BFGS: 13 16:07:16 -180.626462 0.082114 BFGS: 14 16:07:16 -180.628306 0.047592 BFGS: 15 16:07:16 -180.629029 0.030801 BFGS: 16 16:07:16 -180.629213 0.015338 BFGS: 17 16:07:16 -180.629257 0.014812 BFGS: 18 16:07:16 -180.629284 0.013954 BFGS: 19 16:07:16 -180.629310 0.013014 BFGS: 20 16:07:16 -180.629330 0.012487 BFGS: 21 16:07:16 -180.629349 0.012228 BFGS: 22 16:07:16 -180.629378 0.011819 BFGS: 23 16:07:16 -180.629433 0.011745 BFGS: 24 16:07:16 -180.629521 0.014855 BFGS: 25 16:07:16 -180.629606 0.011709 BFGS: 26 16:07:16 -180.629645 0.004511 BFGS: 27 16:07:16 -180.629651 0.000924 BFGS: 28 16:07:16 -180.629651 0.000281 BFGS: 29 16:07:16 -180.629652 0.000105 BFGS: 30 16:07:16 -180.629652 0.000017 BFGS: 31 16:07:16 -180.629652 0.000003 BFGS: 32 16:07:16 -180.629652 0.000001 BFGS: 33 16:07:16 -180.629652 0.000000 BFGS: 34 16:07:16 -180.629652 0.000000 BFGS: 35 16:07:16 -180.629652 0.000000 BFGS: 36 16:07:16 -180.629652 0.000000 BFGS: 37 16:07:16 -180.629652 0.000000 Minimization converged after 37 steps. Maximum force component: 6.416756081480799e-09 eV/Angstrom Maximum stress component: 2.3882829077393772e-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 0.00000000e+00] [9.99999997e-01 7.56547311e-01 4.48291172e-36] [2.43452689e-01 2.43452696e-01 1.60222486e-36] [2.43452689e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 2.43452696e-01 8.06157139e-36] [7.56547304e-01 7.56547311e-01 0.00000000e+00] [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([[10.17695155699325, 5.307997788646195e-18, 6.440965118444841e-38], [-5.088475778496625, 8.813498581439752, -2.5637356922776805e-38], [2.899516370929231e-37, -5.508816508548663e-36, 10.31574204485238]]) forces = [[-1.33803320e-30 5.79385372e-31 6.41675608e-09] [ 2.75969348e-30 -1.59330977e-30 6.41675608e-09] [ 1.67254150e-30 -8.69078059e-31 -6.41675608e-09] [-1.33803320e-30 1.15877074e-30 -6.41675608e-09] [-9.78736302e-10 -5.10479990e-28 -6.19439559e-48] [ 4.89368151e-10 -8.47610501e-10 2.46559215e-48] [ 4.89368151e-10 8.47610501e-10 3.72880343e-48] [ 9.78736302e-10 5.10479990e-28 6.19439559e-48] [-4.89368151e-10 8.47610501e-10 -2.46559215e-48] [-4.89368151e-10 -8.47610501e-10 -3.72880343e-48] [ 7.02074458e-26 3.20419514e-10 2.38763880e-49] [-2.77491439e-10 -1.60209757e-10 -1.87561775e-48] [ 2.77491439e-10 -1.60209757e-10 -8.47675584e-32] [-7.02074458e-26 -3.20419514e-10 8.47675584e-32] [ 2.77491439e-10 1.60209757e-10 -8.47675584e-32] [-2.77491439e-10 1.60209757e-10 -1.63685387e-48] [ 1.27393532e-10 6.62998629e-29 1.61649075e-09] [-6.36967661e-11 1.10326035e-10 1.61649075e-09] [-6.36967661e-11 -1.10326035e-10 1.61649075e-09] [-1.27393532e-10 -6.61550166e-29 1.61649075e-09] [ 6.36967661e-11 -1.10326035e-10 1.61649075e-09] [ 6.36967661e-11 1.10326035e-10 1.61649075e-09] [-6.36967661e-11 1.10326035e-10 -1.61649075e-09] [ 1.27393532e-10 6.62817571e-29 -1.61649075e-09] [-6.36967661e-11 -1.10326035e-10 -1.61649075e-09] [ 6.36967661e-11 -1.10326035e-10 -1.61649075e-09] [-1.27393532e-10 -6.61550166e-29 -1.61649075e-09] [ 6.36967661e-11 1.10326035e-10 -1.61649075e-09] [-1.21507799e-26 -4.98422535e-10 -2.59824789e-09] [ 4.31646577e-10 2.49211268e-10 -2.59824789e-09] [-4.31646577e-10 2.49211268e-10 -2.59824789e-09] [ 6.38495682e-26 4.98422535e-10 -2.59824789e-09] [-4.31646577e-10 -2.49211268e-10 -2.59824789e-09] [ 4.31646577e-10 -2.49211268e-10 -2.59824789e-09] [-4.31646577e-10 -2.49211268e-10 2.59824789e-09] [ 1.21507799e-26 4.98422535e-10 2.59824789e-09] [ 4.31646577e-10 -2.49211268e-10 2.59824789e-09] [ 4.31646577e-10 2.49211268e-10 2.59824789e-09] [-1.29616576e-25 -4.98422535e-10 2.59824789e-09] [-4.31646577e-10 2.49211268e-10 2.59824789e-09]] stress = [ 2.38828291e-11 2.38828291e-11 -2.20537790e-11 -1.80763351e-34 -3.13091308e-34 3.50518913e-27] energy per atom = -4.515741287777809 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0