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: MFF_MistriotisFlytzanisFarantos_1989_Si__MO_080526771943_001 ==== 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 14:40:53 -249.334829 0.923225 BFGS: 1 14:40:53 -249.583262 0.647106 BFGS: 2 14:40:53 -249.793501 0.499422 BFGS: 3 14:40:53 -249.881237 0.626292 BFGS: 4 14:40:53 -250.106779 0.605852 BFGS: 5 14:40:53 -250.200661 0.335210 BFGS: 6 14:40:53 -250.247835 0.310210 BFGS: 7 14:40:53 -250.278092 0.293846 BFGS: 8 14:40:53 -250.300704 0.280719 BFGS: 9 14:40:53 -250.318195 0.268207 BFGS: 10 14:40:53 -250.335485 0.251705 BFGS: 11 14:40:53 -250.352821 0.229772 BFGS: 12 14:40:53 -250.369319 0.203676 BFGS: 13 14:40:53 -250.384554 0.176005 BFGS: 14 14:40:53 -250.399309 0.167978 BFGS: 15 14:40:53 -250.414495 0.179249 BFGS: 16 14:40:53 -250.429910 0.204943 BFGS: 17 14:40:53 -250.444266 0.179212 BFGS: 18 14:40:53 -250.456135 0.120720 BFGS: 19 14:40:53 -250.463884 0.136514 BFGS: 20 14:40:53 -250.467360 0.080998 BFGS: 21 14:40:53 -250.468483 0.026754 BFGS: 22 14:40:53 -250.468837 0.019547 BFGS: 23 14:40:53 -250.468980 0.012725 BFGS: 24 14:40:53 -250.469034 0.013197 BFGS: 25 14:40:53 -250.469052 0.013513 BFGS: 26 14:40:53 -250.469063 0.013559 BFGS: 27 14:40:53 -250.469078 0.013366 BFGS: 28 14:40:53 -250.469099 0.012837 BFGS: 29 14:40:53 -250.469126 0.011978 BFGS: 30 14:40:53 -250.469154 0.011172 BFGS: 31 14:40:53 -250.469182 0.010193 BFGS: 32 14:40:53 -250.469215 0.010431 BFGS: 33 14:40:53 -250.469261 0.011040 BFGS: 34 14:40:53 -250.469319 0.010278 BFGS: 35 14:40:53 -250.469381 0.007740 BFGS: 36 14:40:53 -250.469433 0.007839 BFGS: 37 14:40:53 -250.469467 0.005013 BFGS: 38 14:40:53 -250.469486 0.003719 BFGS: 39 14:40:53 -250.469492 0.001569 BFGS: 40 14:40:53 -250.469493 0.000717 BFGS: 41 14:40:53 -250.469494 0.000376 BFGS: 42 14:40:53 -250.469494 0.000230 BFGS: 43 14:40:53 -250.469494 0.000066 BFGS: 44 14:40:53 -250.469494 0.000039 BFGS: 45 14:40:53 -250.469494 0.000021 BFGS: 46 14:40:53 -250.469494 0.000009 BFGS: 47 14:40:53 -250.469494 0.000005 BFGS: 48 14:40:53 -250.469494 0.000002 BFGS: 49 14:40:53 -250.469494 0.000001 BFGS: 50 14:40:53 -250.469494 0.000001 BFGS: 51 14:40:53 -250.469494 0.000000 BFGS: 52 14:40:53 -250.469494 0.000000 BFGS: 53 14:40:54 -250.469494 0.000000 BFGS: 54 14:40:54 -250.469494 0.000000 BFGS: 55 14:40:54 -250.469494 0.000000 BFGS: 56 14:40:54 -250.469494 0.000000 BFGS: 57 14:40:54 -250.469494 0.000000 BFGS: 58 14:40:54 -250.469494 0.000000 BFGS: 59 14:40:54 -250.469494 0.000000 BFGS: 60 14:40:54 -250.469494 0.000000 BFGS: 61 14:40:54 -250.469494 0.000000 Minimization converged after 61 steps. Maximum force component: 7.430261296853184e-09 eV/Angstrom Maximum stress component: 3.420853820155778e-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 4.28486899e-01] [6.66666663e-01 3.33333337e-01 5.71513101e-01] [3.33333330e-01 6.66666670e-01 5.71641198e-01] [6.66666663e-01 3.33333337e-01 4.28358802e-01] [1.32207853e-01 8.67792147e-01 5.00020307e-01] [1.32207853e-01 2.64415716e-01 5.00020307e-01] [7.35584284e-01 8.67792147e-01 5.00020307e-01] [8.67792140e-01 1.32207860e-01 4.99979693e-01] [2.64415710e-01 1.32207860e-01 4.99979693e-01] [8.67792140e-01 7.35584290e-01 4.99979693e-01] [2.09969414e-01 7.90030586e-01 6.18260515e-01] [2.09969414e-01 4.19938837e-01 6.18260515e-01] [5.80061163e-01 7.90030586e-01 6.18260515e-01] [7.90030580e-01 2.09969420e-01 3.81739485e-01] [4.19938831e-01 2.09969420e-01 3.81739485e-01] [7.90030580e-01 5.80061169e-01 3.81739485e-01] [2.10009535e-01 7.89990465e-01 3.81837976e-01] [2.10009535e-01 4.20019080e-01 3.81837976e-01] [5.79980920e-01 7.89990465e-01 3.81837976e-01] [7.89990458e-01 2.10009542e-01 6.18162024e-01] [4.20019074e-01 2.10009542e-01 6.18162024e-01] [7.89990458e-01 5.79980926e-01 6.18162024e-01] [6.20648777e-01 9.99831750e-01 3.02451444e-01] [1.68249789e-04 6.20817036e-01 3.02451444e-01] [3.79182964e-01 3.79351223e-01 3.02451444e-01] [9.99831744e-01 6.20648783e-01 6.97548556e-01] [6.20817030e-01 1.68256456e-04 6.97548556e-01] [3.79351217e-01 3.79182970e-01 6.97548556e-01] [3.79351217e-01 1.68256456e-04 6.97548556e-01] [9.99831744e-01 3.79182970e-01 6.97548556e-01] [6.20817030e-01 6.20648783e-01 6.97548556e-01] [1.68249789e-04 3.79351223e-01 3.02451444e-01] [3.79182964e-01 9.99831750e-01 3.02451444e-01] [6.20648777e-01 6.20817036e-01 3.02451444e-01] [7.54058486e-01 7.54246329e-01 1.78924116e-01] [2.45753671e-01 9.99812167e-01 1.78924116e-01] [1.87833365e-04 2.45941514e-01 1.78924116e-01] [7.54246322e-01 7.54058492e-01 8.21075884e-01] [9.99812160e-01 2.45753678e-01 8.21075884e-01] [2.45941508e-01 1.87840032e-04 8.21075884e-01] [2.45941508e-01 2.45753678e-01 8.21075884e-01] [7.54246322e-01 1.87840032e-04 8.21075884e-01] [9.99812160e-01 7.54058492e-01 8.21075884e-01] [2.45753671e-01 2.45941514e-01 1.78924116e-01] [1.87833365e-04 7.54246329e-01 1.78924116e-01] [7.54058486e-01 9.99812167e-01 1.78924116e-01] [5.80931066e-01 9.13948542e-01 5.99382185e-02] [8.60514580e-02 6.66982534e-01 5.99382185e-02] [3.33017466e-01 4.19068934e-01 5.99382185e-02] [9.13948535e-01 5.80931072e-01 9.40061781e-01] [6.66982527e-01 8.60514646e-02 9.40061781e-01] [4.19068928e-01 3.33017473e-01 9.40061781e-01] [4.19068928e-01 8.60514646e-02 9.40061781e-01] [9.13948535e-01 3.33017473e-01 9.40061781e-01] [6.66982527e-01 5.80931072e-01 9.40061781e-01] [8.60514580e-02 4.19068934e-01 5.99382185e-02] [3.33017466e-01 9.13948542e-01 5.99382185e-02] [5.80931066e-01 6.66982534e-01 5.99382185e-02]] cellpar = Cell([[10.124273353053228, 5.779618008592477e-18, -8.002232325136611e-39], [-5.062136676526614, 8.76787791860195, 4.1605712273362115e-38], [7.599163359887713e-37, -1.306055905833383e-36, 16.201928488840856]]) forces = [[-1.33110724e-30 -5.99721710e-46 7.43026130e-09] [ 3.32776810e-31 -5.76386343e-31 -7.43026130e-09] [ 6.65553620e-31 -2.88193171e-31 4.62993108e-09] [-3.32776810e-31 2.88193171e-31 -4.62993108e-09] [ 5.07883368e-09 -2.93226599e-09 -2.77072156e-09] [ 5.28939776e-25 5.86453198e-09 -2.77072156e-09] [-5.07883368e-09 -2.93226599e-09 -2.77072156e-09] [-5.07883368e-09 2.93226599e-09 2.77072156e-09] [ 5.07883368e-09 2.93226599e-09 2.77072156e-09] [-5.52711152e-27 -5.86453198e-09 2.77072156e-09] [ 2.09790318e-09 -1.21122496e-09 -2.66281386e-09] [ 5.37505265e-26 2.42244993e-09 -2.66281386e-09] [-2.09790318e-09 -1.21122496e-09 -2.66281386e-09] [-2.09790318e-09 1.21122496e-09 2.66281386e-09] [ 2.09790318e-09 1.21122496e-09 2.66281386e-09] [-5.37505265e-26 -2.42244993e-09 2.66281386e-09] [ 2.86438915e-09 -1.65375585e-09 1.12564336e-10] [-2.30423718e-25 3.30751169e-09 1.12564336e-10] [-2.86438915e-09 -1.65375585e-09 1.12564336e-10] [-2.86438915e-09 1.65375585e-09 -1.12564336e-10] [ 2.86438915e-09 1.65375585e-09 -1.12564336e-10] [-3.12826142e-26 -3.30751169e-09 -1.12564336e-10] [-4.86682435e-10 3.23038288e-09 8.88211536e-10] [-2.55425242e-09 -2.03667079e-09 8.88211536e-10] [ 3.04093485e-09 -1.19371209e-09 8.88211536e-10] [ 3.04093485e-09 1.19371209e-09 -8.88211536e-10] [-4.86682435e-10 -3.23038288e-09 -8.88211536e-10] [-2.55425242e-09 2.03667079e-09 -8.88211536e-10] [ 4.86682435e-10 -3.23038288e-09 -8.88211536e-10] [ 2.55425242e-09 2.03667079e-09 -8.88211536e-10] [-3.04093485e-09 1.19371209e-09 -8.88211536e-10] [-3.04093485e-09 -1.19371209e-09 8.88211536e-10] [ 4.86682435e-10 3.23038288e-09 8.88211536e-10] [ 2.55425242e-09 -2.03667079e-09 8.88211536e-10] [ 5.46635253e-10 3.90041525e-09 -5.65724578e-10] [-3.65117632e-09 -1.47680761e-09 -5.65724578e-10] [ 3.10454107e-09 -2.42360764e-09 -5.65724578e-10] [ 3.10454107e-09 2.42360764e-09 5.65724578e-10] [ 5.46635253e-10 -3.90041525e-09 5.65724578e-10] [-3.65117632e-09 1.47680761e-09 5.65724578e-10] [-5.46635253e-10 -3.90041525e-09 5.65724578e-10] [ 3.65117632e-09 1.47680761e-09 5.65724578e-10] [-3.10454107e-09 2.42360764e-09 5.65724578e-10] [-3.10454107e-09 -2.42360764e-09 -5.65724578e-10] [-5.46635253e-10 3.90041525e-09 -5.65724578e-10] [ 3.65117632e-09 -1.47680761e-09 -5.65724578e-10] [-6.67269409e-10 -4.63105565e-09 8.59100360e-10] [ 4.34424654e-09 1.73765557e-09 8.59100360e-10] [-3.67697714e-09 2.89340008e-09 8.59100360e-10] [-3.67697714e-09 -2.89340008e-09 -8.59100360e-10] [-6.67269409e-10 4.63105565e-09 -8.59100360e-10] [ 4.34424654e-09 -1.73765557e-09 -8.59100360e-10] [ 6.67269409e-10 4.63105565e-09 -8.59100360e-10] [-4.34424654e-09 -1.73765557e-09 -8.59100360e-10] [ 3.67697714e-09 -2.89340008e-09 -8.59100360e-10] [ 3.67697714e-09 2.89340008e-09 8.59100360e-10] [ 6.67269409e-10 -4.63105565e-09 8.59100360e-10] [-4.34424654e-09 1.73765557e-09 8.59100360e-10]] stress = [ 2.25412772e-11 2.25412772e-11 -3.42085382e-11 4.14944699e-47 1.26095392e-47 7.62293136e-27] energy per atom = -4.3184395481576505 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0