element(s): ['Si'] AFLOW prototype label: A_tP106_137_a5g4h Parameter names: ['a', 'c/a', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1614', '2.3850257', '0.93992864', '0.19609985', '0.87847441', '0.10226691', '0.13030281', '0.77487209', '0.98453855', '0.85341975', '0.13332475', '0.92680675', '0.43292986', '0.065760748', '0.72131569', '0.45643579', '0.87171028', '0.86152967', '0.57092716', '0.9958931', '0.93303081', '0.43052092', '0.13256247', '0.98508065'] model name: SW_BalamaneHaliciogluTiller_1992_Si__MO_113686039439_005 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.18992864 0.94609985] [0. 0.12847441 0.85226691] [0. 0.38030281 0.52487209] [0. 0.23453855 0.60341975] [0. 0.38332475 0.67680675] [0.18292986 0.31576075 0.47131569] [0.20643579 0.12171028 0.61152967] [0.32092716 0.2458931 0.68303081] [0.18052092 0.38256247 0.73508065]] spacegroup = 137 cell = [[10.1614, 0, 0], [0, 10.1614, 0], [0, 0, 24.2352]] ========================================= Step Time Energy fmax BFGS: 0 09:51:26 -463.037699 1.442205 BFGS: 1 09:51:26 -463.840663 0.996723 BFGS: 2 09:51:26 -464.262636 0.487146 BFGS: 3 09:51:26 -464.385267 0.405435 BFGS: 4 09:51:26 -464.508581 0.293224 BFGS: 5 09:51:26 -464.566554 0.274180 BFGS: 6 09:51:26 -464.614934 0.233682 BFGS: 7 09:51:26 -464.654695 0.236726 BFGS: 8 09:51:26 -464.689678 0.195121 BFGS: 9 09:51:26 -464.712222 0.140080 BFGS: 10 09:51:26 -464.725554 0.133012 BFGS: 11 09:51:26 -464.735765 0.127332 BFGS: 12 09:51:26 -464.745952 0.122797 BFGS: 13 09:51:27 -464.755392 0.119447 BFGS: 14 09:51:27 -464.763706 0.116054 BFGS: 15 09:51:27 -464.770725 0.111272 BFGS: 16 09:51:27 -464.776250 0.104841 BFGS: 17 09:51:27 -464.780013 0.098205 BFGS: 18 09:51:27 -464.782342 0.092975 BFGS: 19 09:51:27 -464.783877 0.089406 BFGS: 20 09:51:28 -464.785228 0.086498 BFGS: 21 09:51:28 -464.786932 0.082748 BFGS: 22 09:51:28 -464.789439 0.076390 BFGS: 23 09:51:28 -464.792866 0.066013 BFGS: 24 09:51:28 -464.796582 0.052758 BFGS: 25 09:51:28 -464.799639 0.045997 BFGS: 26 09:51:28 -464.801777 0.038243 BFGS: 27 09:51:28 -464.803364 0.056966 BFGS: 28 09:51:28 -464.804738 0.059815 BFGS: 29 09:51:29 -464.806117 0.053942 BFGS: 30 09:51:29 -464.807799 0.054210 BFGS: 31 09:51:29 -464.809966 0.064894 BFGS: 32 09:51:29 -464.812167 0.063623 BFGS: 33 09:51:29 -464.813546 0.050020 BFGS: 34 09:51:29 -464.814068 0.050295 BFGS: 35 09:51:29 -464.814256 0.050077 BFGS: 36 09:51:29 -464.814379 0.049726 BFGS: 37 09:51:29 -464.814508 0.049230 BFGS: 38 09:51:29 -464.814691 0.048425 BFGS: 39 09:51:29 -464.815033 0.046784 BFGS: 40 09:51:29 -464.815692 0.043347 BFGS: 41 09:51:29 -464.816810 0.048790 BFGS: 42 09:51:29 -464.818043 0.049790 BFGS: 43 09:51:29 -464.819279 0.039479 BFGS: 44 09:51:29 -464.820396 0.028249 BFGS: 45 09:51:30 -464.821177 0.031436 BFGS: 46 09:51:30 -464.822052 0.027500 BFGS: 47 09:51:30 -464.822727 0.025893 BFGS: 48 09:51:30 -464.823143 0.014963 BFGS: 49 09:51:30 -464.823386 0.013347 BFGS: 50 09:51:30 -464.823568 0.010549 BFGS: 51 09:51:30 -464.823693 0.008446 BFGS: 52 09:51:30 -464.823757 0.005623 BFGS: 53 09:51:30 -464.823790 0.004579 BFGS: 54 09:51:30 -464.823813 0.005083 BFGS: 55 09:51:30 -464.823830 0.003637 BFGS: 56 09:51:30 -464.823838 0.003397 BFGS: 57 09:51:30 -464.823841 0.002112 BFGS: 58 09:51:30 -464.823842 0.000903 BFGS: 59 09:51:30 -464.823843 0.000677 BFGS: 60 09:51:30 -464.823843 0.000644 BFGS: 61 09:51:30 -464.823843 0.000639 BFGS: 62 09:51:30 -464.823844 0.000593 BFGS: 63 09:51:30 -464.823844 0.000471 BFGS: 64 09:51:30 -464.823844 0.000435 BFGS: 65 09:51:30 -464.823844 0.000230 BFGS: 66 09:51:30 -464.823844 0.000120 BFGS: 67 09:51:30 -464.823844 0.000065 BFGS: 68 09:51:30 -464.823844 0.000034 BFGS: 69 09:51:31 -464.823844 0.000013 BFGS: 70 09:51:31 -464.823844 0.000005 BFGS: 71 09:51:31 -464.823844 0.000003 BFGS: 72 09:51:31 -464.823844 0.000001 BFGS: 73 09:51:31 -464.823844 0.000001 BFGS: 74 09:51:31 -464.823844 0.000000 BFGS: 75 09:51:31 -464.823844 0.000000 BFGS: 76 09:51:31 -464.823844 0.000000 BFGS: 77 09:51:31 -464.823844 0.000000 BFGS: 78 09:51:31 -464.823844 0.000000 Minimization converged after 78 steps. Maximum force component: 4.962264012292892e-09 eV/Angstrom Maximum stress component: 2.9709434254183487e-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', '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', '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 = [[1.36820747e-33 0.00000000e+00 5.39226030e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 1.89459893e-01 9.45975973e-01] [1.61780169e-34 8.10540107e-01 9.45975973e-01] [3.10540107e-01 5.00000000e-01 4.45975973e-01] [6.89459893e-01 5.00000000e-01 4.45975973e-01] [5.00000000e-01 6.89459893e-01 5.54024027e-01] [5.00000000e-01 3.10540107e-01 5.54024027e-01] [1.89459893e-01 2.00124443e-33 5.40240269e-02] [8.10540107e-01 4.56081133e-33 5.40240269e-02] [0.00000000e+00 1.26305965e-01 8.51420593e-01] [5.69173039e-33 8.73694035e-01 8.51420593e-01] [3.73694035e-01 5.00000000e-01 3.51420593e-01] [6.26305965e-01 5.00000000e-01 3.51420593e-01] [5.00000000e-01 6.26305965e-01 6.48579407e-01] [5.00000000e-01 3.73694035e-01 6.48579407e-01] [1.26305965e-01 0.00000000e+00 1.48579407e-01] [8.73694035e-01 7.79295655e-33 1.48579407e-01] [0.00000000e+00 3.80546005e-01 5.21813698e-01] [4.24302050e-34 6.19453995e-01 5.21813698e-01] [1.19453995e-01 5.00000000e-01 2.18136983e-02] [8.80546005e-01 5.00000000e-01 2.18136983e-02] [5.00000000e-01 8.80546005e-01 9.78186302e-01] [5.00000000e-01 1.19453995e-01 9.78186302e-01] [3.80546005e-01 0.00000000e+00 4.78186302e-01] [6.19453995e-01 6.89775598e-33 4.78186302e-01] [0.00000000e+00 2.34476145e-01 5.99757996e-01] [4.42226793e-33 7.65523855e-01 5.99757996e-01] [2.65523855e-01 5.00000000e-01 9.97579963e-02] [7.34476145e-01 5.00000000e-01 9.97579963e-02] [5.00000000e-01 7.34476145e-01 9.00242004e-01] [5.00000000e-01 2.65523855e-01 9.00242004e-01] [2.34476145e-01 0.00000000e+00 4.00242004e-01] [7.65523855e-01 7.57622378e-33 4.00242004e-01] [0.00000000e+00 3.78966991e-01 6.74574178e-01] [0.00000000e+00 6.21033009e-01 6.74574178e-01] [1.21033009e-01 5.00000000e-01 1.74574178e-01] [8.78966991e-01 5.00000000e-01 1.74574178e-01] [5.00000000e-01 8.78966991e-01 8.25425822e-01] [5.00000000e-01 1.21033009e-01 8.25425822e-01] [3.78966991e-01 6.09678705e-33 3.25425822e-01] [6.21033009e-01 6.44544411e-33 3.25425822e-01] [1.84912260e-01 3.16009517e-01 4.70920982e-01] [8.15087740e-01 6.83990483e-01 4.70920982e-01] [1.83990483e-01 6.84912260e-01 9.70920982e-01] [8.16009517e-01 3.15087740e-01 9.70920982e-01] [3.15087740e-01 8.16009517e-01 2.90790181e-02] [6.84912260e-01 1.83990483e-01 2.90790181e-02] [3.16009517e-01 1.84912260e-01 5.29079018e-01] [6.83990483e-01 8.15087740e-01 5.29079018e-01] [3.15087740e-01 1.83990483e-01 2.90790181e-02] [6.84912260e-01 8.16009517e-01 2.90790181e-02] [3.16009517e-01 8.15087740e-01 5.29079018e-01] [6.83990483e-01 1.84912260e-01 5.29079018e-01] [1.84912260e-01 6.83990483e-01 4.70920982e-01] [8.15087740e-01 3.16009517e-01 4.70920982e-01] [1.83990483e-01 3.15087740e-01 9.70920982e-01] [8.16009517e-01 6.84912260e-01 9.70920982e-01] [2.03580239e-01 1.20360370e-01 6.09915101e-01] [7.96419761e-01 8.79639630e-01 6.09915101e-01] [3.79639630e-01 7.03580239e-01 1.09915101e-01] [6.20360370e-01 2.96419761e-01 1.09915101e-01] [2.96419761e-01 6.20360370e-01 8.90084899e-01] [7.03580239e-01 3.79639630e-01 8.90084899e-01] [1.20360370e-01 2.03580239e-01 3.90084899e-01] [8.79639630e-01 7.96419761e-01 3.90084899e-01] [2.96419761e-01 3.79639630e-01 8.90084899e-01] [7.03580239e-01 6.20360370e-01 8.90084899e-01] [1.20360370e-01 7.96419761e-01 3.90084899e-01] [8.79639630e-01 2.03580239e-01 3.90084899e-01] [2.03580239e-01 8.79639630e-01 6.09915101e-01] [7.96419761e-01 1.20360370e-01 6.09915101e-01] [3.79639630e-01 2.96419761e-01 1.09915101e-01] [6.20360370e-01 7.03580239e-01 1.09915101e-01] [3.21587337e-01 2.38809959e-01 6.80747871e-01] [6.78412663e-01 7.61190041e-01 6.80747871e-01] [2.61190041e-01 8.21587337e-01 1.80747871e-01] [7.38809959e-01 1.78412663e-01 1.80747871e-01] [1.78412663e-01 7.38809959e-01 8.19252129e-01] [8.21587337e-01 2.61190041e-01 8.19252129e-01] [2.38809959e-01 3.21587337e-01 3.19252129e-01] [7.61190041e-01 6.78412663e-01 3.19252129e-01] [1.78412663e-01 2.61190041e-01 8.19252129e-01] [8.21587337e-01 7.38809959e-01 8.19252129e-01] [2.38809959e-01 6.78412663e-01 3.19252129e-01] [7.61190041e-01 3.21587337e-01 3.19252129e-01] [3.21587337e-01 7.61190041e-01 6.80747871e-01] [6.78412663e-01 2.38809959e-01 6.80747871e-01] [2.61190041e-01 1.78412663e-01 1.80747871e-01] [7.38809959e-01 8.21587337e-01 1.80747871e-01] [1.81795635e-01 3.83519826e-01 7.32059900e-01] [8.18204365e-01 6.16480174e-01 7.32059900e-01] [1.16480174e-01 6.81795635e-01 2.32059900e-01] [8.83519826e-01 3.18204365e-01 2.32059900e-01] [3.18204365e-01 8.83519826e-01 7.67940100e-01] [6.81795635e-01 1.16480174e-01 7.67940100e-01] [3.83519826e-01 1.81795635e-01 2.67940100e-01] [6.16480174e-01 8.18204365e-01 2.67940100e-01] [3.18204365e-01 1.16480174e-01 7.67940100e-01] [6.81795635e-01 8.83519826e-01 7.67940100e-01] [3.83519826e-01 8.18204365e-01 2.67940100e-01] [6.16480174e-01 1.81795635e-01 2.67940100e-01] [1.81795635e-01 6.16480174e-01 7.32059900e-01] [8.18204365e-01 3.83519826e-01 7.32059900e-01] [1.16480174e-01 3.18204365e-01 2.32059900e-01] [8.83519826e-01 6.81795635e-01 2.32059900e-01]] cellpar = Cell([[10.219125779976247, -5.455936094195536e-38, -3.105163608166957e-39], [-9.26154926224849e-37, 10.219125779976245, 6.308092544693693e-19], [2.902627924931839e-37, 1.5697920753447907e-18, 24.152450233679623]]) forces = [[ 2.51920900e-31 4.83729530e-49 7.44254834e-30] [ 2.51920900e-31 -3.09586899e-49 -4.76323094e-30] [ 2.04403362e-46 -2.35153505e-09 -7.25185434e-10] [-2.21833837e-46 2.35153505e-09 -7.25185434e-10] [ 2.35153505e-09 -4.71335345e-29 -7.25185434e-10] [-2.35153505e-09 -4.81412181e-29 -7.25185434e-10] [ 6.29802251e-31 -2.35153505e-09 7.25185434e-10] [ 2.51920900e-31 2.35153505e-09 7.25185434e-10] [-2.35153505e-09 4.76373763e-29 7.25185434e-10] [ 2.35153505e-09 4.76373763e-29 7.25185434e-10] [-1.94726344e-46 2.25897863e-09 8.32414115e-10] [-1.25960450e-31 -2.25897863e-09 8.32414115e-10] [-2.25897863e-09 5.41028785e-29 8.32414115e-10] [ 2.25897863e-09 5.41028785e-29 8.32414115e-10] [-2.14734157e-46 2.25897863e-09 -8.32414115e-10] [ 1.94726344e-46 -2.25897863e-09 -8.32414115e-10] [ 2.25897863e-09 -5.39769180e-29 -8.32414115e-10] [-2.25897863e-09 -5.38509576e-29 -8.32414115e-10] [-5.45172574e-31 8.99740156e-10 2.74427900e-09] [-3.54263766e-31 -8.99740156e-10 2.74427900e-09] [-8.99740156e-10 1.78364819e-28 2.74427900e-09] [ 8.99740156e-10 1.77357136e-28 2.74427900e-09] [ 5.03841801e-31 8.99740156e-10 -2.74427900e-09] [ 5.03841801e-31 -8.99740156e-10 -2.74427900e-09] [ 8.99740156e-10 -1.78112899e-28 -2.74427900e-09] [-8.99740156e-10 -1.77262665e-28 -2.74427900e-09] [ 5.03841801e-31 -1.05216704e-09 -2.30057731e-09] [ 7.55762701e-31 1.05216704e-09 -2.30057731e-09] [ 1.05216704e-09 -1.49022521e-28 -2.30057731e-09] [-1.05216704e-09 -1.49022521e-28 -2.30057731e-09] [ 1.23005651e-46 -1.05216704e-09 2.30057731e-09] [ 2.51920900e-31 1.05216704e-09 2.30057731e-09] [-1.05216704e-09 1.49526363e-28 2.30057731e-09] [ 1.05216704e-09 1.49022521e-28 2.30057731e-09] [ 5.03841801e-31 2.96690821e-10 9.97586860e-10] [-5.03841801e-31 -2.96690821e-10 9.97586860e-10] [-2.96690821e-10 6.48383055e-29 9.97586860e-10] [ 2.96690821e-10 6.48383055e-29 9.97586860e-10] [-3.88779031e-47 2.96690821e-10 -9.97586860e-10] [ 1.49000172e-47 -2.96690821e-10 -9.97586860e-10] [ 2.96690821e-10 -6.53421473e-29 -9.97586860e-10] [-2.96690821e-10 -6.53421473e-29 -9.97586860e-10] [-1.38699268e-09 -2.71799039e-09 -3.94212719e-09] [ 1.38699268e-09 2.71799039e-09 -3.94212719e-09] [ 2.71799039e-09 -1.38699268e-09 -3.94212719e-09] [-2.71799039e-09 1.38699268e-09 -3.94212719e-09] [ 1.38699268e-09 -2.71799039e-09 3.94212719e-09] [-1.38699268e-09 2.71799039e-09 3.94212719e-09] [-2.71799039e-09 -1.38699268e-09 3.94212719e-09] [ 2.71799039e-09 1.38699268e-09 3.94212719e-09] [ 1.38699268e-09 2.71799039e-09 3.94212719e-09] [-1.38699268e-09 -2.71799039e-09 3.94212719e-09] [-2.71799039e-09 1.38699268e-09 3.94212719e-09] [ 2.71799039e-09 -1.38699268e-09 3.94212719e-09] [-1.38699268e-09 2.71799039e-09 -3.94212719e-09] [ 1.38699268e-09 -2.71799039e-09 -3.94212719e-09] [ 2.71799039e-09 1.38699268e-09 -3.94212719e-09] [-2.71799039e-09 -1.38699268e-09 -3.94212719e-09] [ 1.49402300e-09 4.96226401e-09 -2.00385558e-09] [-1.49402300e-09 -4.96226401e-09 -2.00385558e-09] [-4.96226401e-09 1.49402300e-09 -2.00385558e-09] [ 4.96226401e-09 -1.49402300e-09 -2.00385558e-09] [-1.49402300e-09 4.96226401e-09 2.00385558e-09] [ 1.49402300e-09 -4.96226401e-09 2.00385558e-09] [ 4.96226401e-09 1.49402300e-09 2.00385558e-09] [-4.96226401e-09 -1.49402300e-09 2.00385558e-09] [-1.49402300e-09 -4.96226401e-09 2.00385558e-09] [ 1.49402300e-09 4.96226401e-09 2.00385558e-09] [ 4.96226401e-09 -1.49402300e-09 2.00385558e-09] [-4.96226401e-09 1.49402300e-09 2.00385558e-09] [ 1.49402300e-09 -4.96226401e-09 -2.00385558e-09] [-1.49402300e-09 4.96226401e-09 -2.00385558e-09] [-4.96226401e-09 -1.49402300e-09 -2.00385558e-09] [ 4.96226401e-09 1.49402300e-09 -2.00385558e-09] [ 1.83183460e-10 -3.97741818e-10 -1.81891010e-10] [-1.83183460e-10 3.97741818e-10 -1.81891010e-10] [ 3.97741818e-10 1.83183460e-10 -1.81891010e-10] [-3.97741818e-10 -1.83183460e-10 -1.81891010e-10] [-1.83183460e-10 -3.97741818e-10 1.81891010e-10] [ 1.83183460e-10 3.97741818e-10 1.81891010e-10] [-3.97741818e-10 1.83183460e-10 1.81891010e-10] [ 3.97741818e-10 -1.83183460e-10 1.81891010e-10] [-1.83183460e-10 3.97741818e-10 1.81891010e-10] [ 1.83183460e-10 -3.97741818e-10 1.81891010e-10] [-3.97741818e-10 -1.83183460e-10 1.81891010e-10] [ 3.97741818e-10 1.83183460e-10 1.81891010e-10] [ 1.83183460e-10 3.97741818e-10 -1.81891010e-10] [-1.83183460e-10 -3.97741818e-10 -1.81891010e-10] [ 3.97741818e-10 -1.83183460e-10 -1.81891010e-10] [-3.97741818e-10 1.83183460e-10 -1.81891010e-10] [-1.25079541e-11 -4.71051614e-10 2.89056433e-10] [ 1.25079541e-11 4.71051614e-10 2.89056433e-10] [ 4.71051614e-10 -1.25079541e-11 2.89056433e-10] [-4.71051614e-10 1.25079541e-11 2.89056433e-10] [ 1.25079541e-11 -4.71051614e-10 -2.89056433e-10] [-1.25079541e-11 4.71051614e-10 -2.89056433e-10] [-4.71051614e-10 -1.25079541e-11 -2.89056433e-10] [ 4.71051614e-10 1.25079541e-11 -2.89056433e-10] [ 1.25079541e-11 4.71051614e-10 -2.89056433e-10] [-1.25079541e-11 -4.71051614e-10 -2.89056433e-10] [-4.71051614e-10 1.25079541e-11 -2.89056433e-10] [ 4.71051614e-10 -1.25079541e-11 -2.89056433e-10] [-1.25079541e-11 4.71051614e-10 2.89056433e-10] [ 1.25079541e-11 -4.71051614e-10 2.89056433e-10] [ 4.71051614e-10 1.25079541e-11 2.89056433e-10] [-4.71051614e-10 -1.25079541e-11 2.89056433e-10]] stress = [-1.76148848e-11 -1.76148848e-11 2.97094343e-11 -2.61222237e-27 -9.98793057e-35 1.91494260e-50] energy per atom = -4.385130608096097 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0