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 10:54:31 -257.427795 0.418033 BFGS: 1 10:54:32 -257.488155 0.344649 BFGS: 2 10:54:33 -257.593254 0.373363 BFGS: 3 10:54:33 -257.612048 0.372913 BFGS: 4 10:54:34 -257.689708 0.357719 BFGS: 5 10:54:35 -257.735694 0.333276 BFGS: 6 10:54:35 -257.768374 0.305723 BFGS: 7 10:54:36 -257.803920 0.270918 BFGS: 8 10:54:36 -257.836949 0.232542 BFGS: 9 10:54:37 -257.857636 0.205541 BFGS: 10 10:54:38 -257.871216 0.186574 BFGS: 11 10:54:39 -257.882794 0.166707 BFGS: 12 10:54:39 -257.895407 0.138557 BFGS: 13 10:54:40 -257.908988 0.172591 BFGS: 14 10:54:41 -257.919576 0.136039 BFGS: 15 10:54:42 -257.924913 0.066099 BFGS: 16 10:54:42 -257.927524 0.057915 BFGS: 17 10:54:43 -257.929898 0.074480 BFGS: 18 10:54:44 -257.932295 0.072430 BFGS: 19 10:54:44 -257.933755 0.041341 BFGS: 20 10:54:45 -257.934259 0.042761 BFGS: 21 10:54:46 -257.934412 0.042011 BFGS: 22 10:54:47 -257.934535 0.040961 BFGS: 23 10:54:47 -257.934670 0.039962 BFGS: 24 10:54:48 -257.934817 0.039545 BFGS: 25 10:54:49 -257.935018 0.039815 BFGS: 26 10:54:50 -257.935348 0.040847 BFGS: 27 10:54:50 -257.935929 0.042588 BFGS: 28 10:54:51 -257.936927 0.051476 BFGS: 29 10:54:52 -257.938347 0.070676 BFGS: 30 10:54:52 -257.939857 0.077062 BFGS: 31 10:54:53 -257.941420 0.073016 BFGS: 32 10:54:54 -257.942918 0.060938 BFGS: 33 10:54:55 -257.944234 0.061318 BFGS: 34 10:54:56 -257.945242 0.054288 BFGS: 35 10:54:57 -257.945780 0.040552 BFGS: 36 10:54:58 -257.946107 0.027569 BFGS: 37 10:54:58 -257.946454 0.028600 BFGS: 38 10:54:59 -257.946733 0.031402 BFGS: 39 10:55:00 -257.947092 0.031286 BFGS: 40 10:55:01 -257.947478 0.025455 BFGS: 41 10:55:02 -257.947855 0.018804 BFGS: 42 10:55:03 -257.948138 0.020392 BFGS: 43 10:55:03 -257.948336 0.015533 BFGS: 44 10:55:04 -257.948467 0.017888 BFGS: 45 10:55:05 -257.948563 0.016773 BFGS: 46 10:55:06 -257.948655 0.012460 BFGS: 47 10:55:06 -257.948762 0.017583 BFGS: 48 10:55:07 -257.948876 0.016752 BFGS: 49 10:55:08 -257.948968 0.009728 BFGS: 50 10:55:08 -257.949013 0.004434 BFGS: 51 10:55:09 -257.949027 0.002622 BFGS: 52 10:55:09 -257.949030 0.001045 BFGS: 53 10:55:09 -257.949030 0.000548 BFGS: 54 10:55:10 -257.949031 0.000395 BFGS: 55 10:55:10 -257.949031 0.000198 BFGS: 56 10:55:11 -257.949031 0.000066 BFGS: 57 10:55:11 -257.949031 0.000038 BFGS: 58 10:55:12 -257.949031 0.000024 BFGS: 59 10:55:12 -257.949031 0.000016 BFGS: 60 10:55:12 -257.949031 0.000008 BFGS: 61 10:55:13 -257.949031 0.000003 BFGS: 62 10:55:13 -257.949031 0.000001 BFGS: 63 10:55:14 -257.949031 0.000000 BFGS: 64 10:55:14 -257.949031 0.000000 BFGS: 65 10:55:15 -257.949031 0.000000 BFGS: 66 10:55:15 -257.949031 0.000000 BFGS: 67 10:55:16 -257.949031 0.000000 BFGS: 68 10:55:16 -257.949031 0.000000 BFGS: 69 10:55:16 -257.949031 0.000000 BFGS: 70 10:55:17 -257.949031 0.000000 BFGS: 71 10:55:17 -257.949031 0.000000 BFGS: 72 10:55:18 -257.949031 0.000000 BFGS: 73 10:55:18 -257.949031 0.000000 BFGS: 74 10:55:19 -257.949031 0.000000 BFGS: 75 10:55:19 -257.949031 0.000000 BFGS: 76 10:55:19 -257.949031 0.000000 BFGS: 77 10:55:19 -257.949031 0.000000 BFGS: 78 10:55:20 -257.949031 0.000000 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