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_2012LDA_Si__MO_517338295712_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 15:23:48 -117.259970 0.406477 BFGS: 1 15:23:48 -117.274060 0.401642 BFGS: 2 15:23:48 -117.341198 0.359313 BFGS: 3 15:23:48 -117.358490 0.336263 BFGS: 4 15:23:48 -117.387203 0.298079 BFGS: 5 15:23:48 -117.418820 0.261888 BFGS: 6 15:23:48 -117.452934 0.241278 BFGS: 7 15:23:49 -117.486833 0.231345 BFGS: 8 15:23:49 -117.517691 0.208068 BFGS: 9 15:23:49 -117.543670 0.176483 BFGS: 10 15:23:49 -117.564419 0.197658 BFGS: 11 15:23:50 -117.581119 0.218094 BFGS: 12 15:23:50 -117.596297 0.186867 BFGS: 13 15:23:50 -117.611332 0.153637 BFGS: 14 15:23:51 -117.625267 0.134839 BFGS: 15 15:23:51 -117.633616 0.130865 BFGS: 16 15:23:51 -117.637498 0.098295 BFGS: 17 15:23:51 -117.640074 0.057595 BFGS: 18 15:23:51 -117.641952 0.036432 BFGS: 19 15:23:51 -117.642845 0.025841 BFGS: 20 15:23:51 -117.643180 0.022122 BFGS: 21 15:23:51 -117.643305 0.010540 BFGS: 22 15:23:51 -117.643346 0.010985 BFGS: 23 15:23:51 -117.643357 0.011476 BFGS: 24 15:23:52 -117.643364 0.011541 BFGS: 25 15:23:52 -117.643377 0.011279 BFGS: 26 15:23:52 -117.643398 0.010549 BFGS: 27 15:23:52 -117.643425 0.009412 BFGS: 28 15:23:52 -117.643454 0.008303 BFGS: 29 15:23:52 -117.643486 0.007477 BFGS: 30 15:23:52 -117.643529 0.010282 BFGS: 31 15:23:53 -117.643587 0.012622 BFGS: 32 15:23:53 -117.643655 0.011549 BFGS: 33 15:23:53 -117.643712 0.011203 BFGS: 34 15:23:53 -117.643744 0.008510 BFGS: 35 15:23:53 -117.643757 0.003728 BFGS: 36 15:23:53 -117.643759 0.000733 BFGS: 37 15:23:53 -117.643760 0.000250 BFGS: 38 15:23:53 -117.643760 0.000052 BFGS: 39 15:23:53 -117.643760 0.000023 BFGS: 40 15:23:53 -117.643760 0.000013 BFGS: 41 15:23:53 -117.643760 0.000004 BFGS: 42 15:23:53 -117.643760 0.000001 BFGS: 43 15:23:53 -117.643760 0.000000 BFGS: 44 15:23:53 -117.643760 0.000000 BFGS: 45 15:23:53 -117.643760 0.000000 BFGS: 46 15:23:53 -117.643760 0.000000 Minimization converged after 46 steps. Maximum force component: 3.836056757372813e-09 eV/Angstrom Maximum stress component: 2.2725568913857595e-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 6.12933776e-01] [6.66666663e-01 3.33333337e-01 6.12933776e-01] [6.66666663e-01 3.33333337e-01 3.87066224e-01] [3.33333330e-01 6.66666670e-01 3.87066224e-01] [7.58582878e-01 3.33333361e-09 1.23607847e-35] [9.99999997e-01 7.58582884e-01 3.02745737e-36] [2.41417116e-01 2.41417122e-01 7.40873779e-36] [2.41417116e-01 3.33333361e-09 6.65235766e-36] [9.99999997e-01 2.41417122e-01 6.47014395e-36] [7.58582878e-01 7.58582884e-01 0.00000000e+00] [8.67399763e-01 7.34799536e-01 5.00000000e-01] [2.65200464e-01 1.32600237e-01 5.00000000e-01] [8.67399763e-01 1.32600237e-01 5.00000000e-01] [1.32600231e-01 2.65200471e-01 5.00000000e-01] [7.34799529e-01 8.67399769e-01 5.00000000e-01] [1.32600231e-01 8.67399769e-01 5.00000000e-01] [3.79902432e-01 3.33333361e-09 8.12291106e-01] [9.99999997e-01 3.79902439e-01 8.12291106e-01] [6.20097561e-01 6.20097568e-01 8.12291106e-01] [6.20097561e-01 3.33333361e-09 8.12291106e-01] [9.99999997e-01 6.20097568e-01 8.12291106e-01] [3.79902432e-01 3.79902439e-01 8.12291106e-01] [9.99999997e-01 3.79902439e-01 1.87708894e-01] [3.79902432e-01 3.33333361e-09 1.87708894e-01] [6.20097561e-01 6.20097568e-01 1.87708894e-01] [9.99999997e-01 6.20097568e-01 1.87708894e-01] [6.20097561e-01 3.33333361e-09 1.87708894e-01] [3.79902432e-01 3.79902439e-01 1.87708894e-01] [7.90669050e-01 5.81338111e-01 6.87098772e-01] [4.18661889e-01 2.09330950e-01 6.87098772e-01] [7.90669050e-01 2.09330950e-01 6.87098772e-01] [2.09330943e-01 4.18661896e-01 6.87098772e-01] [5.81338104e-01 7.90669057e-01 6.87098772e-01] [2.09330943e-01 7.90669057e-01 6.87098772e-01] [5.81338104e-01 7.90669057e-01 3.12901228e-01] [2.09330943e-01 4.18661896e-01 3.12901228e-01] [2.09330943e-01 7.90669057e-01 3.12901228e-01] [4.18661889e-01 2.09330950e-01 3.12901228e-01] [7.90669050e-01 5.81338111e-01 3.12901228e-01] [7.90669050e-01 2.09330950e-01 3.12901228e-01]] cellpar = Cell([[10.068255695191556, -2.2690962760179257e-17, -3.686083909201707e-39], [-5.034127847595778, 8.719365203833245, -2.11024184014656e-37], [1.9012758190155427e-36, 1.1128821572685268e-36, 10.210763291080191]]) forces = [[ 1.65467777e-31 -2.86598597e-31 3.83605676e-09] [-1.03417361e-31 3.22423422e-31 3.83605676e-09] [-5.17086803e-32 -1.97036535e-31 -3.83605676e-09] [ 3.30935554e-31 -4.18841817e-46 -3.83605676e-09] [-1.02034482e-09 2.29931402e-27 3.73557916e-49] [ 5.10172409e-10 -8.83644534e-10 2.13857732e-47] [ 5.10172409e-10 8.83644534e-10 1.67809833e-31] [ 1.02034482e-09 -2.29974391e-27 -3.73557916e-49] [-5.10172409e-10 8.83644534e-10 -2.13857732e-47] [-5.10172409e-10 -8.83644534e-10 -1.67809833e-31] [ 3.51516946e-25 -2.60756382e-09 6.36588633e-47] [ 2.25821651e-09 1.30378191e-09 -3.26561861e-47] [-2.25821651e-09 1.30378191e-09 -3.10026772e-47] [-3.51516946e-25 2.60756382e-09 -6.36588633e-47] [-2.25821651e-09 -1.30378191e-09 3.26561861e-47] [ 2.25821651e-09 -1.30378191e-09 3.10026772e-47] [ 1.85241837e-09 -4.17496339e-27 -9.32940581e-10] [-9.26209183e-10 1.60424136e-09 -9.32940581e-10] [-9.26209183e-10 -1.60424136e-09 -9.32940581e-10] [-1.85241837e-09 4.17532164e-27 -9.32940581e-10] [ 9.26209183e-10 -1.60424136e-09 -9.32940581e-10] [ 9.26209183e-10 1.60424136e-09 -9.32940581e-10] [-9.26209183e-10 1.60424136e-09 9.32940581e-10] [ 1.85241837e-09 -4.17467679e-27 9.32940581e-10] [-9.26209183e-10 -1.60424136e-09 9.32940581e-10] [ 9.26209183e-10 -1.60424136e-09 9.32940581e-10] [-1.85241837e-09 4.17524999e-27 9.32940581e-10] [ 9.26209183e-10 1.60424136e-09 9.32940581e-10] [-8.22925111e-25 -2.61293100e-09 -2.67425321e-10] [ 2.26286463e-09 1.30646550e-09 -2.67425321e-10] [-2.26286463e-09 1.30646550e-09 -2.67425321e-10] [ 8.22925111e-25 2.61293100e-09 -2.67425321e-10] [-2.26286463e-09 -1.30646550e-09 -2.67425321e-10] [ 2.26286463e-09 -1.30646550e-09 -2.67425321e-10] [-2.26286463e-09 -1.30646550e-09 2.67425321e-10] [ 3.55871648e-25 2.61293100e-09 2.67425321e-10] [ 2.26286463e-09 -1.30646550e-09 2.67425321e-10] [ 2.26286463e-09 1.30646550e-09 2.67425321e-10] [-3.55871648e-25 -2.61293100e-09 2.67425321e-10] [-2.26286463e-09 1.30646550e-09 2.67425321e-10]] stress = [1.65910684e-11 1.65910684e-11 2.27255689e-11 4.61483448e-35 7.99312778e-35 2.60289824e-28] energy per atom = -2.941093997205463 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0