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_HauchHollandMarder_1999Brittle_Si__MO_119167353542_005 ==== 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 14:43:28 -232.018087 1.056570 BFGS: 1 14:43:28 -232.312584 0.668184 BFGS: 2 14:43:28 -232.623418 0.415282 BFGS: 3 14:43:29 -232.729643 0.449357 BFGS: 4 14:43:29 -232.940302 0.442810 BFGS: 5 14:43:29 -233.044664 0.309419 BFGS: 6 14:43:29 -233.108778 0.267962 BFGS: 7 14:43:29 -233.142761 0.262815 BFGS: 8 14:43:29 -233.160714 0.245038 BFGS: 9 14:43:29 -233.169673 0.228802 BFGS: 10 14:43:29 -233.176669 0.214755 BFGS: 11 14:43:29 -233.184059 0.201164 BFGS: 12 14:43:29 -233.193567 0.184785 BFGS: 13 14:43:29 -233.205394 0.163960 BFGS: 14 14:43:29 -233.218639 0.138021 BFGS: 15 14:43:29 -233.230985 0.124755 BFGS: 16 14:43:29 -233.240996 0.119363 BFGS: 17 14:43:29 -233.249142 0.113786 BFGS: 18 14:43:29 -233.255824 0.082572 BFGS: 19 14:43:29 -233.260503 0.084449 BFGS: 20 14:43:29 -233.262698 0.052538 BFGS: 21 14:43:29 -233.263399 0.020574 BFGS: 22 14:43:29 -233.263651 0.023476 BFGS: 23 14:43:29 -233.263781 0.016148 BFGS: 24 14:43:29 -233.263840 0.015317 BFGS: 25 14:43:29 -233.263866 0.014836 BFGS: 26 14:43:29 -233.263884 0.014418 BFGS: 27 14:43:29 -233.263906 0.013926 BFGS: 28 14:43:29 -233.263939 0.013281 BFGS: 29 14:43:29 -233.263988 0.012371 BFGS: 30 14:43:29 -233.264057 0.014267 BFGS: 31 14:43:29 -233.264143 0.014715 BFGS: 32 14:43:30 -233.264230 0.011382 BFGS: 33 14:43:30 -233.264301 0.013371 BFGS: 34 14:43:30 -233.264356 0.016592 BFGS: 35 14:43:30 -233.264408 0.015804 BFGS: 36 14:43:30 -233.264462 0.011380 BFGS: 37 14:43:30 -233.264512 0.007485 BFGS: 38 14:43:30 -233.264546 0.006103 BFGS: 39 14:43:30 -233.264562 0.003875 BFGS: 40 14:43:30 -233.264567 0.001482 BFGS: 41 14:43:30 -233.264568 0.000702 BFGS: 42 14:43:30 -233.264568 0.000276 BFGS: 43 14:43:30 -233.264568 0.000171 BFGS: 44 14:43:30 -233.264568 0.000101 BFGS: 45 14:43:30 -233.264568 0.000054 BFGS: 46 14:43:30 -233.264568 0.000036 BFGS: 47 14:43:30 -233.264568 0.000019 BFGS: 48 14:43:30 -233.264568 0.000012 BFGS: 49 14:43:30 -233.264568 0.000007 BFGS: 50 14:43:30 -233.264568 0.000003 BFGS: 51 14:43:30 -233.264568 0.000001 BFGS: 52 14:43:30 -233.264568 0.000000 BFGS: 53 14:43:30 -233.264568 0.000000 BFGS: 54 14:43:30 -233.264568 0.000000 BFGS: 55 14:43:30 -233.264568 0.000000 BFGS: 56 14:43:31 -233.264568 0.000000 BFGS: 57 14:43:31 -233.264568 0.000000 BFGS: 58 14:43:31 -233.264568 0.000000 BFGS: 59 14:43:31 -233.264568 0.000000 BFGS: 60 14:43:31 -233.264568 0.000000 BFGS: 61 14:43:31 -233.264568 0.000000 BFGS: 62 14:43:31 -233.264568 0.000000 Minimization converged after 62 steps. Maximum force component: 9.263419903607459e-09 eV/Angstrom Maximum stress component: 2.2436621289581767e-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 1.87005116e-04 3.02742085e-01] [9.99812995e-01 6.20464443e-01 3.02742085e-01] [3.79535557e-01 3.79348562e-01 3.02742085e-01] [1.86998450e-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] [1.86998450e-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 1.87005116e-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] [1.70264154e-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] [1.70264154e-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([[10.083820097917044, 9.635106030503327e-18, -1.805300671263993e-37], [-5.041910048958522, 8.732844371988248, -2.772009087457578e-37], [2.5424276384546955e-36, -1.620680203144032e-35, 16.255147756355594]]) forces = [[ 8.28617859e-32 -1.43520823e-31 1.22996879e-09] [-3.31447144e-31 1.22599394e-45 -1.22996879e-09] [ 6.62894288e-31 -6.00581996e-45 6.02437092e-09] [-4.14308930e-31 7.17604116e-31 -6.02437092e-09] [-7.03883219e-09 4.06387166e-09 3.15203296e-09] [ 9.08438685e-25 -8.12774331e-09 3.15203296e-09] [ 7.03883219e-09 4.06387166e-09 3.15203296e-09] [ 7.03883219e-09 -4.06387166e-09 -3.15203296e-09] [-7.03883219e-09 -4.06387166e-09 -3.15203296e-09] [-8.12580723e-26 8.12774331e-09 -3.15203296e-09] [-2.00013432e-09 1.15477809e-09 2.10226135e-09] [-5.44574463e-26 -2.30955617e-09 2.10226135e-09] [ 2.00013432e-09 1.15477809e-09 2.10226135e-09] [ 2.00013432e-09 -1.15477809e-09 -2.10226135e-09] [-2.00013432e-09 -1.15477809e-09 -2.10226135e-09] [ 5.44574463e-26 2.30955617e-09 -2.10226135e-09] [-8.02235696e-09 4.63170995e-09 9.66445673e-11] [-1.07091285e-24 -9.26341990e-09 9.66445673e-11] [ 8.02235696e-09 4.63170995e-09 9.66445673e-11] [ 8.02235696e-09 -4.63170995e-09 -9.66445673e-11] [-8.02235696e-09 -4.63170995e-09 -9.66445673e-11] [ 2.82702857e-26 9.26341990e-09 -9.66445673e-11] [ 8.08938114e-10 4.50788158e-09 -2.12935296e-09] [-4.30840902e-09 -1.55337983e-09 -2.12935296e-09] [ 3.49947090e-09 -2.95450174e-09 -2.12935296e-09] [ 3.49947090e-09 2.95450174e-09 2.12935296e-09] [ 8.08938114e-10 -4.50788158e-09 2.12935296e-09] [-4.30840902e-09 1.55337983e-09 2.12935296e-09] [-8.08938114e-10 -4.50788158e-09 2.12935296e-09] [ 4.30840902e-09 1.55337983e-09 2.12935296e-09] [-3.49947090e-09 2.95450174e-09 2.12935296e-09] [-3.49947090e-09 -2.95450174e-09 -2.12935296e-09] [-8.08938114e-10 4.50788158e-09 -2.12935296e-09] [ 4.30840902e-09 -1.55337983e-09 -2.12935296e-09] [ 5.69887010e-10 -4.48412797e-09 8.03584167e-11] [ 3.59842523e-09 2.73560061e-09 8.03584167e-11] [-4.16831224e-09 1.74852735e-09 8.03584167e-11] [-4.16831224e-09 -1.74852735e-09 -8.03584167e-11] [ 5.69887010e-10 4.48412797e-09 -8.03584167e-11] [ 3.59842523e-09 -2.73560061e-09 -8.03584167e-11] [-5.69887010e-10 4.48412797e-09 -8.03584167e-11] [-3.59842523e-09 -2.73560061e-09 -8.03584167e-11] [ 4.16831224e-09 -1.74852735e-09 -8.03584167e-11] [ 4.16831224e-09 1.74852735e-09 8.03584167e-11] [-5.69887010e-10 -4.48412797e-09 8.03584167e-11] [-3.59842523e-09 2.73560061e-09 8.03584167e-11] [-2.76971849e-09 1.05336856e-09 6.63058893e-09] [ 4.72615312e-10 -2.92533085e-09 6.63058893e-09] [ 2.29710317e-09 1.87196229e-09 6.63058893e-09] [ 2.29710317e-09 -1.87196229e-09 -6.63058893e-09] [-2.76971849e-09 -1.05336856e-09 -6.63058893e-09] [ 4.72615312e-10 2.92533085e-09 -6.63058893e-09] [ 2.76971849e-09 -1.05336856e-09 -6.63058893e-09] [-4.72615312e-10 2.92533085e-09 -6.63058893e-09] [-2.29710317e-09 -1.87196229e-09 -6.63058893e-09] [-2.29710317e-09 1.87196229e-09 6.63058893e-09] [ 2.76971849e-09 1.05336856e-09 6.63058893e-09] [-4.72615312e-10 -2.92533085e-09 6.63058893e-09]] stress = [-2.24366213e-11 -2.24366213e-11 5.62070188e-12 9.26195232e-34 -1.02929290e-47 -6.84843238e-27] energy per atom = -4.021802900204562 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0