element(s): ['Si'] AFLOW prototype label: A_hP58_164_2d3i3j Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'z3', 'x4', 'z4', 'x5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.017', '1.6093441', '0.42717347', '0.57149774', '0.13353688', '0.49951896', '0.20865981', '0.62176631', '0.20852652', '0.37695719', '0.38057577', '0.3795477', '0.29513767', '0.00061200299', '0.24460663', '0.17356382', '0.33353138', '0.4211924', '0.058121322'] model name: SW_BalamaneHauchShi_2017Brittle_Si__MO_381114941873_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.42717347] [0.33333333 0.66666667 0.57149774] [0.13353688 0.86646312 0.49951896] [0.20865981 0.79134019 0.62176631] [0.20852652 0.79147348 0.37695719] [0.6204523 0.00102807 0.29513767] [0.75539337 0.75600537 0.17356382] [0.5788076 0.91233898 0.05812132]] spacegroup = 164 cell = [[10.017, 0, 0], [-5.0085, 8.6749764697087, 0], [0, 0, 16.1208]] ========================================= Step Time Energy fmax BFGS: 0 15:35:26 -247.727077 1.1281 BFGS: 1 15:35:26 -248.057649 0.6880 BFGS: 2 15:35:26 -248.380296 0.4390 BFGS: 3 15:35:26 -248.501315 0.4810 BFGS: 4 15:35:26 -248.724646 0.4603 BFGS: 5 15:35:27 -248.833762 0.3218 BFGS: 6 15:35:27 -248.899792 0.2855 BFGS: 7 15:35:27 -248.933084 0.2776 BFGS: 8 15:35:27 -248.949799 0.2582 BFGS: 9 15:35:27 -248.958772 0.2409 BFGS: 10 15:35:28 -248.966498 0.2250 BFGS: 11 15:35:28 -248.975117 0.2089 BFGS: 12 15:35:28 -248.986471 0.1887 BFGS: 13 15:35:28 -249.000418 0.1631 BFGS: 14 15:35:28 -249.014354 0.1351 BFGS: 15 15:35:28 -249.027208 0.1133 BFGS: 16 15:35:28 -249.036954 0.1288 BFGS: 17 15:35:28 -249.045275 0.1102 BFGS: 18 15:35:28 -249.051597 0.0786 BFGS: 19 15:35:29 -249.055174 0.0718 BFGS: 20 15:35:29 -249.056504 0.0375 BFGS: 21 15:35:29 -249.056908 0.0203 BFGS: 22 15:35:29 -249.057077 0.0191 BFGS: 23 15:35:29 -249.057161 0.0165 BFGS: 24 15:35:30 -249.057197 0.0160 BFGS: 25 15:35:30 -249.057218 0.0155 BFGS: 26 15:35:30 -249.057240 0.0151 BFGS: 27 15:35:30 -249.057274 0.0143 BFGS: 28 15:35:30 -249.057325 0.0133 BFGS: 29 15:35:30 -249.057400 0.0132 BFGS: 30 15:35:30 -249.057494 0.0155 BFGS: 31 15:35:30 -249.057588 0.0142 BFGS: 32 15:35:30 -249.057667 0.0116 BFGS: 33 15:35:31 -249.057729 0.0157 BFGS: 34 15:35:31 -249.057786 0.0164 BFGS: 35 15:35:31 -249.057844 0.0133 BFGS: 36 15:35:31 -249.057898 0.0077 BFGS: 37 15:35:31 -249.057933 0.0055 BFGS: 38 15:35:31 -249.057948 0.0031 BFGS: 39 15:35:32 -249.057951 0.0015 BFGS: 40 15:35:32 -249.057952 0.0006 BFGS: 41 15:35:32 -249.057952 0.0003 BFGS: 42 15:35:32 -249.057952 0.0001 BFGS: 43 15:35:32 -249.057952 0.0001 BFGS: 44 15:35:32 -249.057952 0.0000 BFGS: 45 15:35:32 -249.057952 0.0000 BFGS: 46 15:35:32 -249.057952 0.0000 BFGS: 47 15:35:32 -249.057952 0.0000 BFGS: 48 15:35:33 -249.057952 0.0000 BFGS: 49 15:35:33 -249.057952 0.0000 BFGS: 50 15:35:33 -249.057952 0.0000 BFGS: 51 15:35:33 -249.057952 0.0000 BFGS: 52 15:35:33 -249.057952 0.0000 BFGS: 53 15:35:33 -249.057952 0.0000 BFGS: 54 15:35:33 -249.057952 0.0000 BFGS: 55 15:35:34 -249.057952 0.0000 BFGS: 56 15:35:34 -249.057952 0.0000 BFGS: 57 15:35:34 -249.057952 0.0000 BFGS: 58 15:35:34 -249.057952 0.0000 BFGS: 59 15:35:34 -249.057952 0.0000 Minimization converged after 59 steps. Maximum force component: 9.42931350611636e-09 eV/Angstrom Maximum stress component: 2.2922428205171038e-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'] basis = [[3.33333330e-01 6.66666670e-01 4.28456226e-01] [6.66666663e-01 3.33333337e-01 5.71543774e-01] [3.33333330e-01 6.66666670e-01 5.71202551e-01] [6.66666663e-01 3.33333337e-01 4.28797449e-01] [1.32482452e-01 8.67517548e-01 4.99935399e-01] [1.32482452e-01 2.64964915e-01 4.99935399e-01] [7.35035085e-01 8.67517548e-01 4.99935399e-01] [8.67517541e-01 1.32482459e-01 5.00064601e-01] [2.64964908e-01 1.32482459e-01 5.00064601e-01] [8.67517541e-01 7.35035092e-01 5.00064601e-01] [2.09676738e-01 7.90323262e-01 6.18064382e-01] [2.09676738e-01 4.19353487e-01 6.18064382e-01] [5.80646513e-01 7.90323262e-01 6.18064382e-01] [7.90323255e-01 2.09676745e-01 3.81935618e-01] [4.19353480e-01 2.09676745e-01 3.81935618e-01] [7.90323255e-01 5.80646520e-01 3.81935618e-01] [2.09580401e-01 7.90419599e-01 3.81672525e-01] [2.09580401e-01 4.19160811e-01 3.81672525e-01] [5.80839189e-01 7.90419599e-01 3.81672525e-01] [7.90419593e-01 2.09580407e-01 6.18327475e-01] [4.19160804e-01 2.09580407e-01 6.18327475e-01] [7.90419593e-01 5.80839196e-01 6.18327475e-01] [6.20651438e-01 1.87005118e-04 3.02742085e-01] [9.99812995e-01 6.20464443e-01 3.02742085e-01] [3.79535557e-01 3.79348562e-01 3.02742085e-01] [1.86998451e-04 6.20651444e-01 6.97257915e-01] [6.20464436e-01 9.99813002e-01 6.97257915e-01] [3.79348556e-01 3.79535564e-01 6.97257915e-01] [3.79348556e-01 9.99813002e-01 6.97257915e-01] [1.86998451e-04 3.79535564e-01 6.97257915e-01] [6.20464436e-01 6.20651444e-01 6.97257915e-01] [9.99812995e-01 3.79348562e-01 3.02742085e-01] [3.79535557e-01 1.87005118e-04 3.02742085e-01] [6.20651438e-01 6.20464443e-01 3.02742085e-01] [7.53490575e-01 7.51787937e-01 1.80682964e-01] [2.48212063e-01 1.70264821e-03 1.80682964e-01] [9.98297352e-01 2.46509425e-01 1.80682964e-01] [7.51787930e-01 7.53490582e-01 8.19317036e-01] [1.70264155e-03 2.48212070e-01 8.19317036e-01] [2.46509418e-01 9.98297358e-01 8.19317036e-01] [2.46509418e-01 2.48212070e-01 8.19317036e-01] [7.51787930e-01 9.98297358e-01 8.19317036e-01] [1.70264155e-03 7.53490582e-01 8.19317036e-01] [2.48212063e-01 2.46509425e-01 1.80682964e-01] [9.98297352e-01 7.51787937e-01 1.80682964e-01] [7.53490575e-01 1.70264821e-03 1.80682964e-01] [5.82389422e-01 9.14989667e-01 6.02270982e-02] [8.50103332e-02 6.67399765e-01 6.02270982e-02] [3.32600235e-01 4.17610578e-01 6.02270982e-02] [9.14989660e-01 5.82389429e-01 9.39772902e-01] [6.67399758e-01 8.50103399e-02 9.39772902e-01] [4.17610571e-01 3.32600242e-01 9.39772902e-01] [4.17610571e-01 8.50103399e-02 9.39772902e-01] [9.14989660e-01 3.32600242e-01 9.39772902e-01] [6.67399758e-01 5.82389429e-01 9.39772902e-01] [8.50103332e-02 4.17610578e-01 6.02270982e-02] [3.32600235e-01 9.14989667e-01 6.02270982e-02] [5.82389422e-01 6.67399765e-01 6.02270982e-02]] cellpar = Cell([[10.083820097916643, -8.92993233191687e-18, 3.112383479241666e-38], [-5.0419100489583215, 8.732844371987898, -2.958156529812938e-37], [4.095668252376159e-36, 6.393509237470405e-36, 16.255147756363755]]) forces = [[ 3.74053440e-46 5.83913045e-46 1.48456700e-09] [-3.74053440e-46 -5.83913045e-46 -1.48456700e-09] [-3.31447144e-31 2.44290621e-45 6.21020926e-09] [ 1.65723572e-31 -2.44275945e-45 -6.21020926e-09] [-7.02949871e-09 4.05848297e-09 3.14416207e-09] [ 1.00463569e-25 -8.11696594e-09 3.14416207e-09] [ 7.02949871e-09 4.05848297e-09 3.14416207e-09] [ 7.02949871e-09 -4.05848297e-09 -3.14416207e-09] [-7.02949871e-09 -4.05848297e-09 -3.14416207e-09] [ 7.26717044e-25 8.11696594e-09 -3.14416207e-09] [-2.28067039e-09 1.31674566e-09 2.04889125e-09] [ 7.53384266e-26 -2.63349132e-09 2.04889125e-09] [ 2.28067039e-09 1.31674566e-09 2.04889125e-09] [ 2.28067039e-09 -1.31674566e-09 -2.04889125e-09] [-2.28067039e-09 -1.31674566e-09 -2.04889125e-09] [-7.53384266e-26 2.63349132e-09 -2.04889125e-09] [-8.16602504e-09 4.71465675e-09 1.01445545e-10] [ 1.15170906e-24 -9.42931351e-09 1.01445545e-10] [ 8.16602504e-09 4.71465675e-09 1.01445545e-10] [ 8.16602504e-09 -4.71465675e-09 -1.01445545e-10] [-8.16602504e-09 -4.71465675e-09 -1.01445545e-10] [-9.36247113e-25 9.42931351e-09 -1.01445545e-10] [ 5.99898612e-10 4.67450817e-09 -2.26115108e-09] [-4.34819213e-09 -1.81772665e-09 -2.26115108e-09] [ 3.74829352e-09 -2.85678152e-09 -2.26115108e-09] [ 3.74829352e-09 2.85678152e-09 2.26115108e-09] [ 5.99898612e-10 -4.67450817e-09 2.26115108e-09] [-4.34819213e-09 1.81772665e-09 2.26115108e-09] [-5.99898612e-10 -4.67450817e-09 2.26115108e-09] [ 4.34819213e-09 1.81772665e-09 2.26115108e-09] [-3.74829352e-09 2.85678152e-09 2.26115108e-09] [-3.74829352e-09 -2.85678152e-09 -2.26115108e-09] [-5.99898612e-10 4.67450817e-09 -2.26115108e-09] [ 4.34819213e-09 -1.81772665e-09 -2.26115108e-09] [ 4.61880175e-10 -4.49814816e-09 1.06347424e-10] [ 3.66457049e-09 2.64907405e-09 1.06347424e-10] [-4.12645066e-09 1.84907412e-09 1.06347424e-10] [-4.12645066e-09 -1.84907412e-09 -1.06347424e-10] [ 4.61880175e-10 4.49814816e-09 -1.06347424e-10] [ 3.66457049e-09 -2.64907405e-09 -1.06347424e-10] [-4.61880175e-10 4.49814816e-09 -1.06347424e-10] [-3.66457049e-09 -2.64907405e-09 -1.06347424e-10] [ 4.12645066e-09 -1.84907412e-09 -1.06347424e-10] [ 4.12645066e-09 1.84907412e-09 1.06347424e-10] [-4.61880175e-10 -4.49814816e-09 1.06347424e-10] [-3.66457049e-09 2.64907405e-09 1.06347424e-10] [-2.69018814e-09 9.21322248e-10 6.81749901e-09] [ 5.47205598e-10 -2.79043239e-09 6.81749901e-09] [ 2.14298254e-09 1.86911015e-09 6.81749901e-09] [ 2.14298254e-09 -1.86911015e-09 -6.81749901e-09] [-2.69018814e-09 -9.21322248e-10 -6.81749901e-09] [ 5.47205598e-10 2.79043239e-09 -6.81749901e-09] [ 2.69018814e-09 -9.21322248e-10 -6.81749901e-09] [-5.47205598e-10 2.79043239e-09 -6.81749901e-09] [-2.14298254e-09 -1.86911015e-09 -6.81749901e-09] [-2.14298254e-09 1.86911015e-09 6.81749901e-09] [ 2.69018814e-09 9.21322248e-10 6.81749901e-09] [-5.47205598e-10 -2.79043239e-09 6.81749901e-09]] stress = [-2.29224282e-11 -2.29224282e-11 6.21008531e-12 -1.01833369e-47 -9.63450001e-49 3.44511123e-27] energy per atom = -4.294102625123715 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0