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: ThreeBodyCluster_BH_BiswasHamann_1987_Si__MO_019616213550_000 ==== 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 15:36:55 -257.427795 0.4180 BFGS: 1 15:36:55 -257.488155 0.3446 BFGS: 2 15:36:55 -257.593254 0.3734 BFGS: 3 15:36:55 -257.612048 0.3729 BFGS: 4 15:36:57 -257.689708 0.3577 BFGS: 5 15:36:57 -257.735694 0.3333 BFGS: 6 15:36:57 -257.768374 0.3057 BFGS: 7 15:36:57 -257.803920 0.2709 BFGS: 8 15:36:57 -257.836949 0.2325 BFGS: 9 15:36:58 -257.857636 0.2055 BFGS: 10 15:36:58 -257.871216 0.1866 BFGS: 11 15:36:58 -257.882794 0.1667 BFGS: 12 15:36:58 -257.895407 0.1386 BFGS: 13 15:36:59 -257.908988 0.1726 BFGS: 14 15:36:59 -257.919576 0.1360 BFGS: 15 15:37:00 -257.924913 0.0661 BFGS: 16 15:37:00 -257.927524 0.0579 BFGS: 17 15:37:01 -257.929898 0.0745 BFGS: 18 15:37:01 -257.932295 0.0724 BFGS: 19 15:37:01 -257.933755 0.0413 BFGS: 20 15:37:01 -257.934259 0.0428 BFGS: 21 15:37:01 -257.934412 0.0420 BFGS: 22 15:37:01 -257.934535 0.0410 BFGS: 23 15:37:02 -257.934670 0.0400 BFGS: 24 15:37:02 -257.934817 0.0395 BFGS: 25 15:37:02 -257.935018 0.0398 BFGS: 26 15:37:02 -257.935348 0.0408 BFGS: 27 15:37:02 -257.935929 0.0426 BFGS: 28 15:37:03 -257.936927 0.0515 BFGS: 29 15:37:03 -257.938347 0.0707 BFGS: 30 15:37:03 -257.939857 0.0771 BFGS: 31 15:37:04 -257.941420 0.0730 BFGS: 32 15:37:04 -257.942918 0.0609 BFGS: 33 15:37:04 -257.944234 0.0613 BFGS: 34 15:37:04 -257.945242 0.0543 BFGS: 35 15:37:05 -257.945780 0.0406 BFGS: 36 15:37:05 -257.946107 0.0276 BFGS: 37 15:37:05 -257.946454 0.0286 BFGS: 38 15:37:06 -257.946733 0.0314 BFGS: 39 15:37:06 -257.947092 0.0313 BFGS: 40 15:37:06 -257.947478 0.0255 BFGS: 41 15:37:06 -257.947855 0.0188 BFGS: 42 15:37:06 -257.948138 0.0204 BFGS: 43 15:37:07 -257.948336 0.0155 BFGS: 44 15:37:07 -257.948467 0.0179 BFGS: 45 15:37:07 -257.948563 0.0168 BFGS: 46 15:37:07 -257.948655 0.0125 BFGS: 47 15:37:07 -257.948762 0.0176 BFGS: 48 15:37:07 -257.948876 0.0168 BFGS: 49 15:37:07 -257.948968 0.0097 BFGS: 50 15:37:07 -257.949013 0.0044 BFGS: 51 15:37:07 -257.949027 0.0026 BFGS: 52 15:37:07 -257.949030 0.0010 BFGS: 53 15:37:07 -257.949030 0.0005 BFGS: 54 15:37:07 -257.949031 0.0004 BFGS: 55 15:37:08 -257.949031 0.0002 BFGS: 56 15:37:08 -257.949031 0.0001 BFGS: 57 15:37:08 -257.949031 0.0000 BFGS: 58 15:37:08 -257.949031 0.0000 BFGS: 59 15:37:08 -257.949031 0.0000 BFGS: 60 15:37:08 -257.949031 0.0000 BFGS: 61 15:37:08 -257.949031 0.0000 BFGS: 62 15:37:08 -257.949031 0.0000 BFGS: 63 15:37:08 -257.949031 0.0000 BFGS: 64 15:37:08 -257.949031 0.0000 BFGS: 65 15:37:08 -257.949031 0.0000 BFGS: 66 15:37:09 -257.949031 0.0000 BFGS: 67 15:37:09 -257.949031 0.0000 BFGS: 68 15:37:09 -257.949031 0.0000 BFGS: 69 15:37:09 -257.949031 0.0000 BFGS: 70 15:37:09 -257.949031 0.0000 BFGS: 71 15:37:09 -257.949031 0.0000 BFGS: 72 15:37:09 -257.949031 0.0000 BFGS: 73 15:37:09 -257.949031 0.0000 BFGS: 74 15:37:09 -257.949031 0.0000 BFGS: 75 15:37:10 -257.949031 0.0000 BFGS: 76 15:37:10 -257.949031 0.0000 BFGS: 77 15:37:10 -257.949031 0.0000 BFGS: 78 15:37:10 -257.949031 0.0000 Minimization converged after 78 steps. Maximum force component: 8.121506543667945e-09 eV/Angstrom Maximum stress component: 1.3657825516783011e-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 4.26052116e-01] [6.66666663e-01 3.33333337e-01 5.73947884e-01] [3.33333330e-01 6.66666670e-01 5.71838416e-01] [6.66666663e-01 3.33333337e-01 4.28161584e-01] [1.34861247e-01 8.65138753e-01 4.99593754e-01] [1.34861247e-01 2.69722503e-01 4.99593754e-01] [7.30277497e-01 8.65138753e-01 4.99593754e-01] [8.65138747e-01 1.34861253e-01 5.00406246e-01] [2.69722497e-01 1.34861253e-01 5.00406246e-01] [8.65138747e-01 7.30277503e-01 5.00406246e-01] [2.07277926e-01 7.92722074e-01 6.24342558e-01] [2.07277926e-01 4.14555863e-01 6.24342558e-01] [5.85444137e-01 7.92722074e-01 6.24342558e-01] [7.92722067e-01 2.07277933e-01 3.75657442e-01] [4.14555856e-01 2.07277933e-01 3.75657442e-01] [7.92722067e-01 5.85444144e-01 3.75657442e-01] [2.06807960e-01 7.93192040e-01 3.74433848e-01] [2.06807960e-01 4.13615930e-01 3.74433848e-01] [5.86384070e-01 7.93192040e-01 3.74433848e-01] [7.93192033e-01 2.06807967e-01 6.25566152e-01] [4.13615923e-01 2.06807967e-01 6.25566152e-01] [7.93192033e-01 5.86384077e-01 6.25566152e-01] [6.20476997e-01 7.28221628e-04 2.90078696e-01] [9.99271778e-01 6.19748785e-01 2.90078696e-01] [3.80251215e-01 3.79523003e-01 2.90078696e-01] [7.28214961e-04 6.20477003e-01 7.09921304e-01] [6.19748778e-01 9.99271785e-01 7.09921304e-01] [3.79522997e-01 3.80251222e-01 7.09921304e-01] [3.79522997e-01 9.99271785e-01 7.09921304e-01] [7.28214961e-04 3.80251222e-01 7.09921304e-01] [6.19748778e-01 6.20477003e-01 7.09921304e-01] [9.99271778e-01 3.79523003e-01 2.90078696e-01] [3.80251215e-01 7.28221628e-04 2.90078696e-01] [6.20476997e-01 6.19748785e-01 2.90078696e-01] [7.57214159e-01 7.54976125e-01 1.70603085e-01] [2.45023875e-01 2.23804395e-03 1.70603085e-01] [9.97761956e-01 2.42785841e-01 1.70603085e-01] [7.54976118e-01 7.57214166e-01 8.29396915e-01] [2.23803728e-03 2.45023882e-01 8.29396915e-01] [2.42785834e-01 9.97761963e-01 8.29396915e-01] [2.42785834e-01 2.45023882e-01 8.29396915e-01] [7.54976118e-01 9.97761963e-01 8.29396915e-01] [2.23803728e-03 7.57214166e-01 8.29396915e-01] [2.45023875e-01 2.42785841e-01 1.70603085e-01] [9.97761956e-01 7.54976125e-01 1.70603085e-01] [7.57214159e-01 2.23804395e-03 1.70603085e-01] [5.78677505e-01 9.11468626e-01 5.69074945e-02] [8.85313740e-02 6.67208889e-01 5.69074945e-02] [3.32791111e-01 4.21322495e-01 5.69074945e-02] [9.11468619e-01 5.78677511e-01 9.43092506e-01] [6.67208882e-01 8.85313806e-02 9.43092506e-01] [4.21322489e-01 3.32791118e-01 9.43092506e-01] [4.21322489e-01 8.85313806e-02 9.43092506e-01] [9.11468619e-01 3.32791118e-01 9.43092506e-01] [6.67208882e-01 5.78677511e-01 9.43092506e-01] [8.85313740e-02 4.21322495e-01 5.69074945e-02] [3.32791111e-01 9.11468626e-01 5.69074945e-02] [5.78677505e-01 6.67208889e-01 5.69074945e-02]] cellpar = Cell([[9.885574394157832, 8.775815847819954e-18, -1.1773087050844856e-36], [-4.942787197078916, 8.56115855634164, 8.261777070452205e-37], [-1.957778598385661e-37, -2.167530911732513e-36, 16.168250520778887]]) forces = [[ 9.83415718e-47 1.08877683e-45 -8.12150654e-09] [-9.83415718e-47 -1.08877683e-45 8.12150654e-09] [ 8.12327413e-32 -2.81398470e-31 1.11776109e-10] [-6.49861930e-31 1.44079024e-47 -1.11776109e-10] [ 2.67061978e-09 -1.54188305e-09 -6.29218811e-09] [ 5.56318847e-25 3.08376609e-09 -6.29218811e-09] [-2.67061978e-09 -1.54188305e-09 -6.29218811e-09] [-2.67061978e-09 1.54188305e-09 6.29218811e-09] [ 2.67061978e-09 1.54188305e-09 6.29218811e-09] [ 5.75138831e-25 -3.08376609e-09 6.29218811e-09] [-1.05079239e-09 6.06675269e-10 -1.18305210e-09] [ 1.53271736e-25 -1.21335054e-09 -1.18305210e-09] [ 1.05079239e-09 6.06675269e-10 -1.18305210e-09] [ 1.05079239e-09 -6.06675269e-10 1.18305210e-09] [-1.05079239e-09 -6.06675269e-10 1.18305210e-09] [-1.53271736e-25 1.21335054e-09 1.18305210e-09] [-1.74258225e-10 1.00608033e-10 1.87885151e-09] [-2.43081491e-27 -2.01216067e-10 1.87885151e-09] [ 1.74258225e-10 1.00608033e-10 1.87885151e-09] [ 1.74258225e-10 -1.00608033e-10 -1.87885151e-09] [-1.74258225e-10 -1.00608033e-10 -1.87885151e-09] [-1.35401919e-26 2.01216067e-10 -1.87885151e-09] [-1.37787562e-09 -5.96329497e-09 4.49716313e-10] [ 5.85330275e-09 1.78837220e-09 4.49716313e-10] [-4.47542713e-09 4.17492277e-09 4.49716313e-10] [-4.47542713e-09 -4.17492277e-09 -4.49716313e-10] [-1.37787562e-09 5.96329497e-09 -4.49716313e-10] [ 5.85330275e-09 -1.78837220e-09 -4.49716313e-10] [ 1.37787562e-09 5.96329497e-09 -4.49716313e-10] [-5.85330275e-09 -1.78837220e-09 -4.49716313e-10] [ 4.47542713e-09 -4.17492277e-09 -4.49716313e-10] [ 4.47542713e-09 4.17492277e-09 4.49716313e-10] [ 1.37787562e-09 -5.96329497e-09 4.49716313e-10] [-5.85330275e-09 1.78837220e-09 4.49716313e-10] [-8.27092088e-12 1.65028608e-09 -2.11236839e-10] [-1.42505421e-09 -8.32305869e-10 -2.11236839e-10] [ 1.43332513e-09 -8.17980214e-10 -2.11236839e-10] [ 1.43332513e-09 8.17980214e-10 2.11236839e-10] [-8.27092088e-12 -1.65028608e-09 2.11236839e-10] [-1.42505421e-09 8.32305869e-10 2.11236839e-10] [ 8.27092088e-12 -1.65028608e-09 2.11236839e-10] [ 1.42505421e-09 8.32305869e-10 2.11236839e-10] [-1.43332513e-09 8.17980214e-10 2.11236839e-10] [-1.43332513e-09 -8.17980214e-10 -2.11236839e-10] [ 8.27092088e-12 1.65028608e-09 -2.11236839e-10] [ 1.42505421e-09 -8.32305869e-10 -2.11236839e-10] [-2.76314226e-09 -7.43211963e-10 4.75167510e-10] [ 2.02521157e-09 -2.02134541e-09 4.75167510e-10] [ 7.37930688e-10 2.76455737e-09 4.75167510e-10] [ 7.37930688e-10 -2.76455737e-09 -4.75167510e-10] [-2.76314226e-09 7.43211963e-10 -4.75167510e-10] [ 2.02521157e-09 2.02134541e-09 -4.75167510e-10] [ 2.76314226e-09 7.43211963e-10 -4.75167510e-10] [-2.02521157e-09 2.02134541e-09 -4.75167510e-10] [-7.37930688e-10 -2.76455737e-09 -4.75167510e-10] [-7.37930688e-10 2.76455737e-09 4.75167510e-10] [ 2.76314226e-09 -7.43211963e-10 4.75167510e-10] [-2.02521157e-09 -2.02134541e-09 4.75167510e-10]] stress = [ 5.97302731e-12 5.97302731e-12 -1.36578255e-11 -1.18628322e-47 -6.07229114e-48 -2.49491518e-27] energy per atom = -4.447397080461678 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0