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_LeeHwang_2012GGA_Si__MO_040570764911_001 ==== 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 16:07:19 -111.410315 0.168883 BFGS: 1 16:07:19 -111.416973 0.139705 BFGS: 2 16:07:19 -111.430784 0.077477 BFGS: 3 16:07:19 -111.431762 0.073252 BFGS: 4 16:07:19 -111.434625 0.052001 BFGS: 5 16:07:19 -111.435160 0.049904 BFGS: 6 16:07:19 -111.435908 0.047199 BFGS: 7 16:07:19 -111.436359 0.045627 BFGS: 8 16:07:19 -111.436664 0.044280 BFGS: 9 16:07:19 -111.436842 0.042918 BFGS: 10 16:07:19 -111.437083 0.040070 BFGS: 11 16:07:19 -111.437378 0.035321 BFGS: 12 16:07:19 -111.437673 0.029634 BFGS: 13 16:07:19 -111.437925 0.028484 BFGS: 14 16:07:19 -111.438210 0.022671 BFGS: 15 16:07:19 -111.438607 0.021900 BFGS: 16 16:07:19 -111.439053 0.023841 BFGS: 17 16:07:19 -111.439340 0.017830 BFGS: 18 16:07:19 -111.439439 0.008778 BFGS: 19 16:07:19 -111.439472 0.007103 BFGS: 20 16:07:19 -111.439493 0.006703 BFGS: 21 16:07:19 -111.439508 0.006074 BFGS: 22 16:07:19 -111.439518 0.005653 BFGS: 23 16:07:19 -111.439526 0.005806 BFGS: 24 16:07:19 -111.439534 0.005827 BFGS: 25 16:07:19 -111.439540 0.005785 BFGS: 26 16:07:19 -111.439547 0.005688 BFGS: 27 16:07:19 -111.439559 0.009021 BFGS: 28 16:07:19 -111.439582 0.014473 BFGS: 29 16:07:19 -111.439624 0.018482 BFGS: 30 16:07:19 -111.439677 0.016229 BFGS: 31 16:07:19 -111.439711 0.007427 BFGS: 32 16:07:19 -111.439719 0.001632 BFGS: 33 16:07:19 -111.439720 0.000736 BFGS: 34 16:07:19 -111.439721 0.000549 BFGS: 35 16:07:19 -111.439721 0.000196 BFGS: 36 16:07:19 -111.439721 0.000022 BFGS: 37 16:07:19 -111.439721 0.000003 BFGS: 38 16:07:19 -111.439721 0.000000 BFGS: 39 16:07:19 -111.439721 0.000000 BFGS: 40 16:07:19 -111.439721 0.000000 BFGS: 41 16:07:19 -111.439721 0.000000 Minimization converged after 41 steps. Maximum force component: 2.9636415290384215e-09 eV/Angstrom Maximum stress component: 2.608611865837844e-12 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 6.12831065e-01] [6.66666663e-01 3.33333337e-01 6.12831065e-01] [6.66666663e-01 3.33333337e-01 3.87168935e-01] [3.33333330e-01 6.66666670e-01 3.87168935e-01] [7.58097392e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 7.58097399e-01 9.36396810e-37] [2.41902601e-01 2.41902608e-01 2.07159445e-36] [2.41902601e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 2.41902608e-01 4.30269538e-37] [7.58097392e-01 7.58097399e-01 0.00000000e+00] [8.67471222e-01 7.34942453e-01 5.00000000e-01] [2.65057547e-01 1.32528778e-01 5.00000000e-01] [8.67471222e-01 1.32528778e-01 5.00000000e-01] [1.32528772e-01 2.65057554e-01 5.00000000e-01] [7.34942446e-01 8.67471228e-01 5.00000000e-01] [1.32528772e-01 8.67471228e-01 5.00000000e-01] [3.79691200e-01 3.33333361e-09 8.11670778e-01] [9.99999997e-01 3.79691206e-01 8.11670778e-01] [6.20308794e-01 6.20308800e-01 8.11670778e-01] [6.20308794e-01 3.33333361e-09 8.11670778e-01] [9.99999997e-01 6.20308800e-01 8.11670778e-01] [3.79691200e-01 3.79691206e-01 8.11670778e-01] [9.99999997e-01 3.79691206e-01 1.88329222e-01] [3.79691200e-01 3.33333361e-09 1.88329222e-01] [6.20308794e-01 6.20308800e-01 1.88329222e-01] [9.99999997e-01 6.20308800e-01 1.88329222e-01] [6.20308794e-01 3.33333361e-09 1.88329222e-01] [3.79691200e-01 3.79691206e-01 1.88329222e-01] [7.90551416e-01 5.81102843e-01 6.86728730e-01] [4.18897157e-01 2.09448584e-01 6.86728730e-01] [7.90551416e-01 2.09448584e-01 6.86728730e-01] [2.09448577e-01 4.18897164e-01 6.86728730e-01] [5.81102836e-01 7.90551423e-01 6.86728730e-01] [2.09448577e-01 7.90551423e-01 6.86728730e-01] [5.81102836e-01 7.90551423e-01 3.13271270e-01] [2.09448577e-01 4.18897164e-01 3.13271270e-01] [2.09448577e-01 7.90551423e-01 3.13271270e-01] [4.18897157e-01 2.09448584e-01 3.13271270e-01] [7.90551416e-01 5.81102843e-01 3.13271270e-01] [7.90551416e-01 2.09448584e-01 3.13271270e-01]] cellpar = Cell([[10.205713301439774, -2.0977376516594136e-18, -2.484941993011347e-38], [-5.102856650719887, 8.838406982787598, 5.369549524762433e-38], [7.977949776532035e-37, 1.929631693074972e-36, 10.34883782686925]]) forces = [[-1.50954154e-30 7.26278514e-31 -2.22167247e-09] [ 4.19317095e-31 -1.45255703e-31 -2.22167247e-09] [ 6.70907353e-31 -5.81022811e-31 2.22167247e-09] [-1.34181471e-30 1.16204562e-30 2.22167247e-09] [-2.96364153e-09 6.09162950e-28 -1.27559275e-31] [ 1.48182076e-09 -2.56658885e-09 8.50395164e-32] [ 1.48182076e-09 2.56658885e-09 -8.50395164e-32] [ 2.96364153e-09 -6.09162950e-28 -8.50395164e-32] [-1.48182076e-09 2.56658885e-09 -8.50395164e-32] [-1.48182076e-09 -2.56658885e-09 8.50395164e-32] [ 2.22447938e-25 -7.51109875e-10 2.65748489e-33] [ 6.50480233e-10 3.75554937e-10 -2.65748489e-33] [-6.50480233e-10 3.75554937e-10 3.33747142e-48] [-2.22447938e-25 7.51109875e-10 -2.65748489e-33] [-6.50480233e-10 -3.75554937e-10 5.31496978e-33] [ 6.50480233e-10 -3.75554937e-10 -3.33747142e-48] [-2.78582274e-09 5.72903622e-28 3.58477853e-10] [ 1.39291137e-09 -2.41259326e-09 3.58477853e-10] [ 1.39291137e-09 2.41259326e-09 3.58477853e-10] [ 2.78582274e-09 -5.71741577e-28 3.58477853e-10] [-1.39291137e-09 2.41259326e-09 3.58477853e-10] [-1.39291137e-09 -2.41259326e-09 3.58477853e-10] [ 1.39291137e-09 -2.41259326e-09 -3.58477853e-10] [-2.78582274e-09 5.73194134e-28 -3.58477853e-10] [ 1.39291137e-09 2.41259326e-09 -3.58477853e-10] [-1.39291137e-09 2.41259326e-09 -3.58477853e-10] [ 2.78582274e-09 -5.72613111e-28 -3.58477853e-10] [-1.39291137e-09 -2.41259326e-09 -3.58477853e-10] [-4.84490654e-27 -2.71416913e-10 4.98837622e-10] [ 2.35053942e-10 1.35708457e-10 4.98837622e-10] [-2.35053942e-10 1.35708457e-10 4.98837622e-10] [-5.39809258e-26 2.71416913e-10 4.98837622e-10] [-2.35053942e-10 -1.35708457e-10 4.98837622e-10] [ 2.35053942e-10 -1.35708457e-10 4.98837622e-10] [-2.35053942e-10 -1.35708457e-10 -4.98837622e-10] [-5.39809258e-26 2.71416913e-10 -4.98837622e-10] [ 2.35053942e-10 -1.35708457e-10 -4.98837622e-10] [ 2.35053942e-10 1.35708457e-10 -4.98837622e-10] [ 2.81315317e-26 -2.71416913e-10 -4.98837622e-10] [-2.35053942e-10 1.35708457e-10 -4.98837622e-10]] stress = [ 2.60861187e-12 2.60861187e-12 -1.83623361e-12 -1.34758101e-34 -2.33407878e-34 8.23122796e-28] energy per atom = -2.785993019433131 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0