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 15:16:09 -117.259970 0.4065 BFGS: 1 15:16:10 -117.274060 0.4016 BFGS: 2 15:16:10 -117.341198 0.3593 BFGS: 3 15:16:10 -117.358490 0.3363 BFGS: 4 15:16:10 -117.387203 0.2981 BFGS: 5 15:16:10 -117.418820 0.2619 BFGS: 6 15:16:10 -117.452934 0.2413 BFGS: 7 15:16:10 -117.486833 0.2313 BFGS: 8 15:16:10 -117.517691 0.2081 BFGS: 9 15:16:10 -117.543670 0.1765 BFGS: 10 15:16:10 -117.564419 0.1977 BFGS: 11 15:16:10 -117.581119 0.2181 BFGS: 12 15:16:10 -117.596297 0.1869 BFGS: 13 15:16:10 -117.611332 0.1536 BFGS: 14 15:16:10 -117.625267 0.1348 BFGS: 15 15:16:10 -117.633616 0.1309 BFGS: 16 15:16:10 -117.637498 0.0983 BFGS: 17 15:16:10 -117.640074 0.0576 BFGS: 18 15:16:10 -117.641952 0.0364 BFGS: 19 15:16:10 -117.642845 0.0258 BFGS: 20 15:16:10 -117.643180 0.0221 BFGS: 21 15:16:10 -117.643305 0.0105 BFGS: 22 15:16:10 -117.643346 0.0110 BFGS: 23 15:16:10 -117.643357 0.0115 BFGS: 24 15:16:10 -117.643364 0.0115 BFGS: 25 15:16:10 -117.643377 0.0113 BFGS: 26 15:16:10 -117.643398 0.0105 BFGS: 27 15:16:11 -117.643425 0.0094 BFGS: 28 15:16:11 -117.643454 0.0083 BFGS: 29 15:16:11 -117.643486 0.0075 BFGS: 30 15:16:11 -117.643529 0.0103 BFGS: 31 15:16:11 -117.643587 0.0126 BFGS: 32 15:16:11 -117.643655 0.0115 BFGS: 33 15:16:11 -117.643712 0.0112 BFGS: 34 15:16:11 -117.643744 0.0085 BFGS: 35 15:16:11 -117.643757 0.0037 BFGS: 36 15:16:11 -117.643759 0.0007 BFGS: 37 15:16:11 -117.643760 0.0003 BFGS: 38 15:16:11 -117.643760 0.0001 BFGS: 39 15:16:11 -117.643760 0.0000 BFGS: 40 15:16:11 -117.643760 0.0000 BFGS: 41 15:16:11 -117.643760 0.0000 BFGS: 42 15:16:11 -117.643760 0.0000 BFGS: 43 15:16:11 -117.643760 0.0000 BFGS: 44 15:16:11 -117.643760 0.0000 BFGS: 45 15:16:11 -117.643760 0.0000 BFGS: 46 15:16:11 -117.643760 0.0000 Minimization converged after 46 steps. Maximum force component: 3.836053893344356e-09 eV/Angstrom Maximum stress component: 2.27255718554096e-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 2.26390533e-36] [9.99999997e-01 7.58582884e-01 0.00000000e+00] [2.41417116e-01 2.41417122e-01 1.41744180e-36] [2.41417116e-01 3.33333361e-09 1.25837752e-36] [9.99999997e-01 2.41417122e-01 6.48939151e-37] [7.58582878e-01 7.58582884e-01 2.38887153e-36] [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, 1.2097064863736707e-17, 1.0186237043348648e-37], [-5.034127847595778, 8.719365203833243, -3.0721229093325208e-37], [-9.310030053048754e-37, -2.9396545682280677e-36, 10.210763291080191]]) forces = [[ 4.96403331e-31 -1.10379440e-45 3.83605389e-09] [-1.65467777e-31 2.86598597e-31 3.83605389e-09] [-4.96403331e-31 1.10379440e-45 -3.83605389e-09] [ 6.20504164e-32 -2.50773772e-31 -3.83605389e-09] [-1.02035068e-09 -1.22581368e-27 -1.03230730e-47] [ 5.10175339e-10 -8.83649607e-10 3.11339202e-47] [ 5.10175339e-10 8.83649607e-10 -2.08108472e-47] [ 1.02035068e-09 1.22588533e-27 1.03230730e-47] [-5.10175339e-10 8.83649607e-10 -3.11339202e-47] [-5.10175339e-10 -8.83649607e-10 2.08108472e-47] [ 2.09844388e-25 -2.60756604e-09 -1.67809833e-31] [ 2.25821843e-09 1.30378302e-09 1.67809833e-31] [-2.25821843e-09 1.30378302e-09 -6.11678241e-47] [-2.09844388e-25 2.60756604e-09 1.67809833e-31] [-2.25821843e-09 -1.30378302e-09 -1.67809833e-31] [ 2.25821843e-09 -1.30378302e-09 1.67809833e-31] [ 1.85241575e-09 2.22550863e-27 -9.32925764e-10] [-9.26207873e-10 1.60423909e-09 -9.32925764e-10] [-9.26207873e-10 -1.60423909e-09 -9.32925764e-10] [-1.85241575e-09 -2.22626095e-27 -9.32925764e-10] [ 9.26207873e-10 -1.60423909e-09 -9.32925764e-10] [ 9.26207873e-10 1.60423909e-09 -9.32925764e-10] [-9.26207873e-10 1.60423909e-09 9.32925764e-10] [ 1.85241575e-09 2.22593853e-27 9.32925764e-10] [-9.26207873e-10 -1.60423909e-09 9.32925764e-10] [ 9.26207873e-10 -1.60423909e-09 9.32925764e-10] [-1.85241575e-09 -2.22525786e-27 9.32925764e-10] [ 9.26207873e-10 1.60423909e-09 9.32925764e-10] [ 3.25072393e-25 -2.61292782e-09 -2.67433280e-10] [ 2.26286187e-09 1.30646391e-09 -2.67433280e-10] [-2.26286187e-09 1.30646391e-09 -2.67433280e-10] [-4.78404390e-25 2.61292782e-09 -2.67433280e-10] [-2.26286187e-09 -1.30646391e-09 -2.67433280e-10] [ 2.26286187e-09 -1.30646391e-09 -2.67433280e-10] [-2.26286187e-09 -1.30646391e-09 2.67433280e-10] [-5.31867546e-25 2.61292782e-09 2.67433280e-10] [ 2.26286187e-09 -1.30646391e-09 2.67433280e-10] [ 2.26286187e-09 1.30646391e-09 2.67433280e-10] [ 6.48140835e-26 -2.61292782e-09 2.67433280e-10] [-2.26286187e-09 1.30646391e-09 2.67433280e-10]] stress = [ 1.65909651e-11 1.65909651e-11 2.27255719e-11 -5.10526297e-48 -2.37170692e-48 -2.63876769e-27] energy per atom = -2.9410939972054626 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0