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 15:35:08 -249.334829 0.9232 BFGS: 1 15:35:08 -249.583262 0.6471 BFGS: 2 15:35:08 -249.793501 0.4994 BFGS: 3 15:35:08 -249.881237 0.6263 BFGS: 4 15:35:08 -250.106779 0.6059 BFGS: 5 15:35:08 -250.200661 0.3352 BFGS: 6 15:35:08 -250.247835 0.3102 BFGS: 7 15:35:08 -250.278092 0.2938 BFGS: 8 15:35:08 -250.300704 0.2807 BFGS: 9 15:35:08 -250.318195 0.2682 BFGS: 10 15:35:08 -250.335485 0.2517 BFGS: 11 15:35:08 -250.352821 0.2298 BFGS: 12 15:35:08 -250.369319 0.2037 BFGS: 13 15:35:08 -250.384554 0.1760 BFGS: 14 15:35:08 -250.399309 0.1680 BFGS: 15 15:35:08 -250.414495 0.1792 BFGS: 16 15:35:08 -250.429910 0.2049 BFGS: 17 15:35:08 -250.444266 0.1792 BFGS: 18 15:35:08 -250.456135 0.1207 BFGS: 19 15:35:08 -250.463884 0.1365 BFGS: 20 15:35:08 -250.467360 0.0810 BFGS: 21 15:35:09 -250.468483 0.0268 BFGS: 22 15:35:09 -250.468837 0.0195 BFGS: 23 15:35:09 -250.468980 0.0127 BFGS: 24 15:35:09 -250.469034 0.0132 BFGS: 25 15:35:09 -250.469052 0.0135 BFGS: 26 15:35:09 -250.469063 0.0136 BFGS: 27 15:35:09 -250.469078 0.0134 BFGS: 28 15:35:09 -250.469099 0.0128 BFGS: 29 15:35:09 -250.469126 0.0120 BFGS: 30 15:35:09 -250.469154 0.0112 BFGS: 31 15:35:09 -250.469182 0.0102 BFGS: 32 15:35:09 -250.469215 0.0104 BFGS: 33 15:35:09 -250.469261 0.0110 BFGS: 34 15:35:09 -250.469319 0.0103 BFGS: 35 15:35:09 -250.469381 0.0077 BFGS: 36 15:35:09 -250.469433 0.0078 BFGS: 37 15:35:09 -250.469467 0.0050 BFGS: 38 15:35:09 -250.469486 0.0037 BFGS: 39 15:35:09 -250.469492 0.0016 BFGS: 40 15:35:09 -250.469493 0.0007 BFGS: 41 15:35:09 -250.469494 0.0004 BFGS: 42 15:35:09 -250.469494 0.0002 BFGS: 43 15:35:09 -250.469494 0.0001 BFGS: 44 15:35:09 -250.469494 0.0000 BFGS: 45 15:35:09 -250.469494 0.0000 BFGS: 46 15:35:09 -250.469494 0.0000 BFGS: 47 15:35:09 -250.469494 0.0000 BFGS: 48 15:35:09 -250.469494 0.0000 BFGS: 49 15:35:09 -250.469494 0.0000 BFGS: 50 15:35:09 -250.469494 0.0000 BFGS: 51 15:35:09 -250.469494 0.0000 BFGS: 52 15:35:09 -250.469494 0.0000 BFGS: 53 15:35:09 -250.469494 0.0000 BFGS: 54 15:35:09 -250.469494 0.0000 BFGS: 55 15:35:09 -250.469494 0.0000 BFGS: 56 15:35:09 -250.469494 0.0000 BFGS: 57 15:35:09 -250.469494 0.0000 BFGS: 58 15:35:09 -250.469494 0.0000 BFGS: 59 15:35:09 -250.469494 0.0000 BFGS: 60 15:35:09 -250.469494 0.0000 BFGS: 61 15:35:09 -250.469494 0.0000 Minimization converged after 61 steps. Maximum force component: 7.430302015375492e-09 eV/Angstrom Maximum stress component: 3.420876731420264e-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([[10.124273353053221, -2.7544333591336782e-18, 5.12069933761823e-37], [-5.0621366765266105, 8.767877918601954, -1.67779210628769e-38], [5.600382626352773e-37, 3.2607297915988486e-36, 16.201928488840853]]) forces = [[ 2.56836921e-46 1.49539033e-45 7.43030202e-09] [-2.56836921e-46 -1.49539033e-45 -7.43030202e-09] [ 1.60038384e-46 9.31796918e-46 4.62991661e-09] [-1.60038384e-46 -9.31796918e-46 -4.62991661e-09] [ 5.07881384e-09 -2.93225454e-09 -2.77070219e-09] [-1.52822266e-25 5.86450907e-09 -2.77070219e-09] [-5.07881384e-09 -2.93225454e-09 -2.77070219e-09] [-5.07881384e-09 2.93225454e-09 2.77070219e-09] [ 5.07881384e-09 2.93225454e-09 2.77070219e-09] [ 1.52822266e-25 -5.86450907e-09 2.77070219e-09] [ 2.09790549e-09 -1.21122630e-09 -2.66279216e-09] [ 4.82720417e-25 2.42245260e-09 -2.66279216e-09] [-2.09790549e-09 -1.21122630e-09 -2.66279216e-09] [-2.09790549e-09 1.21122630e-09 2.66279216e-09] [ 2.09790549e-09 1.21122630e-09 2.66279216e-09] [-2.21014084e-25 -2.42245260e-09 2.66279216e-09] [ 2.86438818e-09 -1.65375529e-09 1.12532656e-10] [-3.45811303e-26 3.30751058e-09 1.12532656e-10] [-2.86438818e-09 -1.65375529e-09 1.12532656e-10] [-2.86438818e-09 1.65375529e-09 -1.12532656e-10] [ 2.86438818e-09 1.65375529e-09 -1.12532656e-10] [-1.17302844e-25 -3.30751058e-09 -1.12532656e-10] [-4.86679246e-10 3.23038112e-09 8.88228834e-10] [-2.55425249e-09 -2.03666715e-09 8.88228834e-10] [ 3.04093174e-09 -1.19371397e-09 8.88228834e-10] [ 3.04093174e-09 1.19371397e-09 -8.88228834e-10] [-4.86679246e-10 -3.23038112e-09 -8.88228834e-10] [-2.55425249e-09 2.03666715e-09 -8.88228834e-10] [ 4.86679246e-10 -3.23038112e-09 -8.88228834e-10] [ 2.55425249e-09 2.03666715e-09 -8.88228834e-10] [-3.04093174e-09 1.19371397e-09 -8.88228834e-10] [-3.04093174e-09 -1.19371397e-09 8.88228834e-10] [ 4.86679246e-10 3.23038112e-09 8.88228834e-10] [ 2.55425249e-09 -2.03666715e-09 8.88228834e-10] [ 5.46632781e-10 3.90041217e-09 -5.65732447e-10] [-3.65117242e-09 -1.47680821e-09 -5.65732447e-10] [ 3.10453964e-09 -2.42360396e-09 -5.65732447e-10] [ 3.10453964e-09 2.42360396e-09 5.65732447e-10] [ 5.46632781e-10 -3.90041217e-09 5.65732447e-10] [-3.65117242e-09 1.47680821e-09 5.65732447e-10] [-5.46632781e-10 -3.90041217e-09 5.65732447e-10] [ 3.65117242e-09 1.47680821e-09 5.65732447e-10] [-3.10453964e-09 2.42360396e-09 5.65732447e-10] [-3.10453964e-09 -2.42360396e-09 -5.65732447e-10] [-5.46632781e-10 3.90041217e-09 -5.65732447e-10] [ 3.65117242e-09 -1.47680821e-09 -5.65732447e-10] [-6.67270280e-10 -4.63104820e-09 8.59104938e-10] [ 4.34424052e-09 1.73765108e-09 8.59104938e-10] [-3.67697024e-09 2.89339711e-09 8.59104938e-10] [-3.67697024e-09 -2.89339711e-09 -8.59104938e-10] [-6.67270280e-10 4.63104820e-09 -8.59104938e-10] [ 4.34424052e-09 -1.73765108e-09 -8.59104938e-10] [ 6.67270280e-10 4.63104820e-09 -8.59104938e-10] [-4.34424052e-09 -1.73765108e-09 -8.59104938e-10] [ 3.67697024e-09 -2.89339711e-09 -8.59104938e-10] [ 3.67697024e-09 2.89339711e-09 8.59104938e-10] [ 6.67270280e-10 -4.63104820e-09 8.59104938e-10] [-4.34424052e-09 1.73765108e-09 8.59104938e-10]] stress = [ 2.25411018e-11 2.25411018e-11 -3.42087673e-11 4.59256100e-49 2.35828712e-48 2.47696276e-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