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 14:43:16 -247.727077 1.128106 BFGS: 1 14:43:16 -248.057649 0.687984 BFGS: 2 14:43:16 -248.380296 0.439035 BFGS: 3 14:43:16 -248.501315 0.480974 BFGS: 4 14:43:17 -248.724646 0.460333 BFGS: 5 14:43:17 -248.833762 0.321808 BFGS: 6 14:43:17 -248.899792 0.285522 BFGS: 7 14:43:17 -248.933084 0.277574 BFGS: 8 14:43:17 -248.949799 0.258208 BFGS: 9 14:43:17 -248.958772 0.240882 BFGS: 10 14:43:17 -248.966498 0.225046 BFGS: 11 14:43:17 -248.975117 0.208902 BFGS: 12 14:43:17 -248.986471 0.188726 BFGS: 13 14:43:17 -249.000418 0.163050 BFGS: 14 14:43:17 -249.014354 0.135056 BFGS: 15 14:43:17 -249.027208 0.113252 BFGS: 16 14:43:17 -249.036954 0.128793 BFGS: 17 14:43:17 -249.045275 0.110169 BFGS: 18 14:43:17 -249.051597 0.078554 BFGS: 19 14:43:17 -249.055174 0.071812 BFGS: 20 14:43:17 -249.056504 0.037549 BFGS: 21 14:43:17 -249.056908 0.020287 BFGS: 22 14:43:17 -249.057077 0.019105 BFGS: 23 14:43:17 -249.057161 0.016465 BFGS: 24 14:43:17 -249.057197 0.015984 BFGS: 25 14:43:17 -249.057218 0.015547 BFGS: 26 14:43:17 -249.057240 0.015050 BFGS: 27 14:43:17 -249.057274 0.014344 BFGS: 28 14:43:17 -249.057325 0.013301 BFGS: 29 14:43:17 -249.057400 0.013153 BFGS: 30 14:43:17 -249.057494 0.015539 BFGS: 31 14:43:17 -249.057588 0.014179 BFGS: 32 14:43:17 -249.057667 0.011627 BFGS: 33 14:43:17 -249.057729 0.015738 BFGS: 34 14:43:17 -249.057786 0.016401 BFGS: 35 14:43:17 -249.057844 0.013338 BFGS: 36 14:43:17 -249.057898 0.007740 BFGS: 37 14:43:17 -249.057933 0.005483 BFGS: 38 14:43:17 -249.057948 0.003053 BFGS: 39 14:43:17 -249.057951 0.001453 BFGS: 40 14:43:18 -249.057952 0.000620 BFGS: 41 14:43:18 -249.057952 0.000254 BFGS: 42 14:43:18 -249.057952 0.000118 BFGS: 43 14:43:18 -249.057952 0.000083 BFGS: 44 14:43:18 -249.057952 0.000043 BFGS: 45 14:43:18 -249.057952 0.000025 BFGS: 46 14:43:18 -249.057952 0.000016 BFGS: 47 14:43:18 -249.057952 0.000008 BFGS: 48 14:43:18 -249.057952 0.000004 BFGS: 49 14:43:18 -249.057952 0.000002 BFGS: 50 14:43:18 -249.057952 0.000001 BFGS: 51 14:43:18 -249.057952 0.000000 BFGS: 52 14:43:18 -249.057952 0.000000 BFGS: 53 14:43:18 -249.057952 0.000000 BFGS: 54 14:43:18 -249.057952 0.000000 BFGS: 55 14:43:18 -249.057952 0.000000 BFGS: 56 14:43:18 -249.057952 0.000000 BFGS: 57 14:43:18 -249.057952 0.000000 BFGS: 58 14:43:18 -249.057952 0.000000 BFGS: 59 14:43:18 -249.057952 0.000000 Minimization converged after 59 steps. Maximum force component: 9.42931543908013e-09 eV/Angstrom Maximum stress component: 2.2922511495049976e-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([[10.083820097916641, -5.961503401691047e-18, 3.058504879506141e-38], [-5.041910048958321, 8.732844371987898, 8.897153624053746e-37], [-1.9633002527847902e-36, 1.092765357106973e-35, 16.255147756363755]]) forces = [[-4.97170716e-31 2.87041647e-31 1.48457730e-09] [ 4.97170716e-31 -2.87041647e-31 -1.48457730e-09] [-7.50067770e-46 4.17484831e-45 6.21018737e-09] [ 1.65723572e-31 -4.17494629e-45 -6.21018737e-09] [-7.02948642e-09 4.05847588e-09 3.14416606e-09] [-3.97358733e-26 -8.11695176e-09 3.14416606e-09] [ 7.02948642e-09 4.05847588e-09 3.14416606e-09] [ 7.02948642e-09 -4.05847588e-09 -3.14416606e-09] [-7.02948642e-09 -4.05847588e-09 -3.14416606e-09] [ 3.97358733e-26 8.11695176e-09 -3.14416606e-09] [-2.28066912e-09 1.31674493e-09 2.04888927e-09] [-5.81094252e-25 -2.63348986e-09 2.04888927e-09] [ 2.28066912e-09 1.31674493e-09 2.04888927e-09] [ 2.28066912e-09 -1.31674493e-09 -2.04888927e-09] [-2.28066912e-09 -1.31674493e-09 -2.04888927e-09] [ 5.81094252e-25 2.63348986e-09 -2.04888927e-09] [-8.16602671e-09 4.71465772e-09 1.01451974e-10] [-3.59422644e-25 -9.42931544e-09 1.01451974e-10] [ 8.16602671e-09 4.71465772e-09 1.01451974e-10] [ 8.16602671e-09 -4.71465772e-09 -1.01451974e-10] [-8.16602671e-09 -4.71465772e-09 -1.01451974e-10] [ 3.59422644e-25 9.42931544e-09 -1.01451974e-10] [ 5.99900418e-10 4.67451900e-09 -2.26114796e-09] [-4.34820241e-09 -1.81773050e-09 -2.26114796e-09] [ 3.74830199e-09 -2.85678850e-09 -2.26114796e-09] [ 3.74830199e-09 2.85678850e-09 2.26114796e-09] [ 5.99900418e-10 -4.67451900e-09 2.26114796e-09] [-4.34820241e-09 1.81773050e-09 2.26114796e-09] [-5.99900418e-10 -4.67451900e-09 2.26114796e-09] [ 4.34820241e-09 1.81773050e-09 2.26114796e-09] [-3.74830199e-09 2.85678850e-09 2.26114796e-09] [-3.74830199e-09 -2.85678850e-09 -2.26114796e-09] [-5.99900418e-10 4.67451900e-09 -2.26114796e-09] [ 4.34820241e-09 -1.81773050e-09 -2.26114796e-09] [ 4.61853759e-10 -4.49814213e-09 1.06334178e-10] [ 3.66457847e-09 2.64904815e-09 1.06334178e-10] [-4.12643223e-09 1.84909398e-09 1.06334178e-10] [-4.12643223e-09 -1.84909398e-09 -1.06334178e-10] [ 4.61853759e-10 4.49814213e-09 -1.06334178e-10] [ 3.66457847e-09 -2.64904815e-09 -1.06334178e-10] [-4.61853759e-10 4.49814213e-09 -1.06334178e-10] [-3.66457847e-09 -2.64904815e-09 -1.06334178e-10] [ 4.12643223e-09 -1.84909398e-09 -1.06334178e-10] [ 4.12643223e-09 1.84909398e-09 1.06334178e-10] [-4.61853759e-10 -4.49814213e-09 1.06334178e-10] [-3.66457847e-09 2.64904815e-09 1.06334178e-10] [-2.69018905e-09 9.21320299e-10 6.81750212e-09] [ 5.47207742e-10 -2.79043221e-09 6.81750212e-09] [ 2.14298131e-09 1.86911191e-09 6.81750212e-09] [ 2.14298131e-09 -1.86911191e-09 -6.81750212e-09] [-2.69018905e-09 -9.21320299e-10 -6.81750212e-09] [ 5.47207742e-10 2.79043221e-09 -6.81750212e-09] [ 2.69018905e-09 -9.21320299e-10 -6.81750212e-09] [-5.47207742e-10 2.79043221e-09 -6.81750212e-09] [-2.14298131e-09 -1.86911191e-09 -6.81750212e-09] [-2.14298131e-09 1.86911191e-09 6.81750212e-09] [ 2.69018905e-09 9.21320299e-10 6.81750212e-09] [-5.47207742e-10 -2.79043221e-09 6.81750212e-09]] stress = [-2.29225115e-11 -2.29225115e-11 6.21012471e-12 4.93209870e-47 9.18268316e-48 -9.66767325e-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