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 15:16:11 -111.410315 0.1689 BFGS: 1 15:16:11 -111.416973 0.1397 BFGS: 2 15:16:11 -111.430784 0.0775 BFGS: 3 15:16:11 -111.431762 0.0733 BFGS: 4 15:16:11 -111.434625 0.0520 BFGS: 5 15:16:11 -111.435160 0.0499 BFGS: 6 15:16:11 -111.435908 0.0472 BFGS: 7 15:16:11 -111.436359 0.0456 BFGS: 8 15:16:12 -111.436664 0.0443 BFGS: 9 15:16:12 -111.436842 0.0429 BFGS: 10 15:16:12 -111.437083 0.0401 BFGS: 11 15:16:12 -111.437378 0.0353 BFGS: 12 15:16:12 -111.437673 0.0296 BFGS: 13 15:16:12 -111.437925 0.0285 BFGS: 14 15:16:12 -111.438210 0.0227 BFGS: 15 15:16:12 -111.438607 0.0219 BFGS: 16 15:16:12 -111.439053 0.0238 BFGS: 17 15:16:12 -111.439340 0.0178 BFGS: 18 15:16:12 -111.439439 0.0088 BFGS: 19 15:16:12 -111.439472 0.0071 BFGS: 20 15:16:12 -111.439493 0.0067 BFGS: 21 15:16:12 -111.439508 0.0061 BFGS: 22 15:16:12 -111.439518 0.0057 BFGS: 23 15:16:12 -111.439526 0.0058 BFGS: 24 15:16:12 -111.439534 0.0058 BFGS: 25 15:16:12 -111.439540 0.0058 BFGS: 26 15:16:12 -111.439547 0.0057 BFGS: 27 15:16:12 -111.439559 0.0090 BFGS: 28 15:16:12 -111.439582 0.0145 BFGS: 29 15:16:12 -111.439624 0.0185 BFGS: 30 15:16:12 -111.439677 0.0162 BFGS: 31 15:16:12 -111.439711 0.0074 BFGS: 32 15:16:12 -111.439719 0.0016 BFGS: 33 15:16:13 -111.439720 0.0007 BFGS: 34 15:16:13 -111.439721 0.0005 BFGS: 35 15:16:13 -111.439721 0.0002 BFGS: 36 15:16:13 -111.439721 0.0000 BFGS: 37 15:16:13 -111.439721 0.0000 BFGS: 38 15:16:13 -111.439721 0.0000 BFGS: 39 15:16:13 -111.439721 0.0000 BFGS: 40 15:16:13 -111.439721 0.0000 BFGS: 41 15:16:13 -111.439721 0.0000 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