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 14:44:59 -257.427795 0.418033 BFGS: 1 14:45:00 -257.488155 0.344649 BFGS: 2 14:45:00 -257.593254 0.373363 BFGS: 3 14:45:01 -257.612048 0.372913 BFGS: 4 14:45:01 -257.689708 0.357719 BFGS: 5 14:45:01 -257.735694 0.333276 BFGS: 6 14:45:01 -257.768374 0.305723 BFGS: 7 14:45:01 -257.803920 0.270918 BFGS: 8 14:45:01 -257.836949 0.232542 BFGS: 9 14:45:01 -257.857636 0.205541 BFGS: 10 14:45:01 -257.871216 0.186574 BFGS: 11 14:45:01 -257.882794 0.166707 BFGS: 12 14:45:01 -257.895407 0.138557 BFGS: 13 14:45:01 -257.908988 0.172591 BFGS: 14 14:45:01 -257.919576 0.136039 BFGS: 15 14:45:02 -257.924913 0.066099 BFGS: 16 14:45:02 -257.927524 0.057915 BFGS: 17 14:45:02 -257.929898 0.074480 BFGS: 18 14:45:02 -257.932295 0.072430 BFGS: 19 14:45:02 -257.933755 0.041341 BFGS: 20 14:45:02 -257.934259 0.042761 BFGS: 21 14:45:02 -257.934412 0.042011 BFGS: 22 14:45:02 -257.934535 0.040961 BFGS: 23 14:45:02 -257.934670 0.039962 BFGS: 24 14:45:02 -257.934817 0.039545 BFGS: 25 14:45:02 -257.935018 0.039815 BFGS: 26 14:45:02 -257.935348 0.040847 BFGS: 27 14:45:03 -257.935929 0.042588 BFGS: 28 14:45:03 -257.936927 0.051476 BFGS: 29 14:45:03 -257.938347 0.070676 BFGS: 30 14:45:03 -257.939857 0.077062 BFGS: 31 14:45:03 -257.941420 0.073016 BFGS: 32 14:45:03 -257.942918 0.060938 BFGS: 33 14:45:03 -257.944234 0.061318 BFGS: 34 14:45:04 -257.945242 0.054288 BFGS: 35 14:45:04 -257.945780 0.040552 BFGS: 36 14:45:04 -257.946107 0.027569 BFGS: 37 14:45:04 -257.946454 0.028600 BFGS: 38 14:45:04 -257.946733 0.031402 BFGS: 39 14:45:04 -257.947092 0.031286 BFGS: 40 14:45:04 -257.947478 0.025455 BFGS: 41 14:45:04 -257.947855 0.018804 BFGS: 42 14:45:04 -257.948138 0.020392 BFGS: 43 14:45:04 -257.948336 0.015533 BFGS: 44 14:45:04 -257.948467 0.017888 BFGS: 45 14:45:04 -257.948563 0.016773 BFGS: 46 14:45:05 -257.948655 0.012460 BFGS: 47 14:45:05 -257.948762 0.017583 BFGS: 48 14:45:05 -257.948876 0.016752 BFGS: 49 14:45:05 -257.948968 0.009728 BFGS: 50 14:45:05 -257.949013 0.004434 BFGS: 51 14:45:05 -257.949027 0.002622 BFGS: 52 14:45:05 -257.949030 0.001045 BFGS: 53 14:45:05 -257.949030 0.000548 BFGS: 54 14:45:05 -257.949031 0.000395 BFGS: 55 14:45:05 -257.949031 0.000198 BFGS: 56 14:45:05 -257.949031 0.000066 BFGS: 57 14:45:05 -257.949031 0.000038 BFGS: 58 14:45:06 -257.949031 0.000024 BFGS: 59 14:45:06 -257.949031 0.000016 BFGS: 60 14:45:06 -257.949031 0.000008 BFGS: 61 14:45:06 -257.949031 0.000003 BFGS: 62 14:45:06 -257.949031 0.000001 BFGS: 63 14:45:06 -257.949031 0.000000 BFGS: 64 14:45:06 -257.949031 0.000000 BFGS: 65 14:45:06 -257.949031 0.000000 BFGS: 66 14:45:06 -257.949031 0.000000 BFGS: 67 14:45:06 -257.949031 0.000000 BFGS: 68 14:45:07 -257.949031 0.000000 BFGS: 69 14:45:07 -257.949031 0.000000 BFGS: 70 14:45:07 -257.949031 0.000000 BFGS: 71 14:45:07 -257.949031 0.000000 BFGS: 72 14:45:07 -257.949031 0.000000 BFGS: 73 14:45:07 -257.949031 0.000000 BFGS: 74 14:45:07 -257.949031 0.000000 BFGS: 75 14:45:07 -257.949031 0.000000 BFGS: 76 14:45:08 -257.949031 0.000000 BFGS: 77 14:45:08 -257.949031 0.000000 BFGS: 78 14:45:08 -257.949031 0.000000 Minimization converged after 78 steps. Maximum force component: 8.12152375906372e-09 eV/Angstrom Maximum stress component: 1.3657426328437274e-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([[9.885574394157834, 1.1765393703284818e-17, -2.1431987275681243e-37], [-4.942787197078917, 8.561158556341642, 7.855351523776378e-38], [1.6082306097365795e-37, -8.825648865862776e-37, 16.16825052077889]]) forces = [[ 8.73251969e-31 -4.22097706e-31 -8.12152376e-09] [-9.74792896e-31 5.62796941e-31 8.12152376e-09] [ 4.06163707e-32 7.03496176e-32 1.11782947e-10] [ 8.12327413e-32 -1.40699235e-31 -1.11782947e-10] [ 2.67061377e-09 -1.54187958e-09 -6.29218498e-09] [ 2.52509817e-26 3.08375915e-09 -6.29218498e-09] [-2.67061377e-09 -1.54187958e-09 -6.29218498e-09] [-2.67061377e-09 1.54187958e-09 6.29218498e-09] [ 2.67061377e-09 1.54187958e-09 6.29218498e-09] [ 4.37080280e-25 -3.08375915e-09 6.29218498e-09] [-1.05079898e-09 6.06679074e-10 -1.18307083e-09] [-4.44718630e-26 -1.21335815e-09 -1.18307083e-09] [ 1.05079898e-09 6.06679074e-10 -1.18307083e-09] [ 1.05079898e-09 -6.06679074e-10 1.18307083e-09] [-1.05079898e-09 -6.06679074e-10 1.18307083e-09] [ 4.44718630e-26 1.21335815e-09 1.18307083e-09] [-1.74259286e-10 1.00608645e-10 1.87883154e-09] [ 4.77452269e-26 -2.01217291e-10 1.87883154e-09] [ 1.74259286e-10 1.00608645e-10 1.87883154e-09] [ 1.74259286e-10 -1.00608645e-10 -1.87883154e-09] [-1.74259286e-10 -1.00608645e-10 -1.87883154e-09] [-3.78668396e-26 2.01217291e-10 -1.87883154e-09] [-1.37786332e-09 -5.96332001e-09 4.49717212e-10] [ 5.85331828e-09 1.78839536e-09 4.49717212e-10] [-4.47545496e-09 4.17492464e-09 4.49717212e-10] [-4.47545496e-09 -4.17492464e-09 -4.49717212e-10] [-1.37786332e-09 5.96332001e-09 -4.49717212e-10] [ 5.85331828e-09 -1.78839536e-09 -4.49717212e-10] [ 1.37786332e-09 5.96332001e-09 -4.49717212e-10] [-5.85331828e-09 -1.78839536e-09 -4.49717212e-10] [ 4.47545496e-09 -4.17492464e-09 -4.49717212e-10] [ 4.47545496e-09 4.17492464e-09 4.49717212e-10] [ 1.37786332e-09 -5.96332001e-09 4.49717212e-10] [-5.85331828e-09 1.78839536e-09 4.49717212e-10] [-8.25836388e-12 1.65028610e-09 -2.11234735e-10] [-1.42506050e-09 -8.32295003e-10 -2.11234735e-10] [ 1.43331887e-09 -8.17991097e-10 -2.11234735e-10] [ 1.43331887e-09 8.17991097e-10 2.11234735e-10] [-8.25836388e-12 -1.65028610e-09 2.11234735e-10] [-1.42506050e-09 8.32295003e-10 2.11234735e-10] [ 8.25836388e-12 -1.65028610e-09 2.11234735e-10] [ 1.42506050e-09 8.32295003e-10 2.11234735e-10] [-1.43331887e-09 8.17991097e-10 2.11234735e-10] [-1.43331887e-09 -8.17991097e-10 -2.11234735e-10] [ 8.25836388e-12 1.65028610e-09 -2.11234735e-10] [ 1.42506050e-09 -8.32295003e-10 -2.11234735e-10] [-2.76313888e-09 -7.43217545e-10 4.75183367e-10] [ 2.02521471e-09 -2.02133969e-09 4.75183367e-10] [ 7.37924164e-10 2.76455723e-09 4.75183367e-10] [ 7.37924164e-10 -2.76455723e-09 -4.75183367e-10] [-2.76313888e-09 7.43217545e-10 -4.75183367e-10] [ 2.02521471e-09 2.02133969e-09 -4.75183367e-10] [ 2.76313888e-09 7.43217545e-10 -4.75183367e-10] [-2.02521471e-09 2.02133969e-09 -4.75183367e-10] [-7.37924164e-10 -2.76455723e-09 -4.75183367e-10] [-7.37924164e-10 2.76455723e-09 4.75183367e-10] [ 2.76313888e-09 -7.43217545e-10 4.75183367e-10] [-2.02521471e-09 -2.02133969e-09 4.75183367e-10]] stress = [ 5.97345765e-12 5.97345765e-12 -1.36574263e-11 3.54409179e-48 7.75053407e-49 -1.59767541e-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