element(s): ['Si'] AFLOW prototype label: A_cP46_223_cik Parameter names: ['a', 'x2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.227', '0.68367841', '0.30783925', '0.1171895'] model name: MFF_MistriotisFlytzanisFarantos_1989_Si__MO_080526771943_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0. 0.5 ] [0.68367841 0.68367841 0.68367841] [0. 0.30783925 0.1171895 ]] spacegroup = 223 cell = [[10.227, 0, 0], [0, 10.227, 0], [0, 0, 10.227]] ========================================= Step Time Energy fmax BFGS: 0 10:46:44 -207.551075 0.665033 BFGS: 1 10:46:45 -207.699097 0.449200 BFGS: 2 10:46:45 -207.821365 0.082537 BFGS: 3 10:46:45 -207.824286 0.080402 BFGS: 4 10:46:45 -207.827730 0.074880 BFGS: 5 10:46:45 -207.828033 0.073576 BFGS: 6 10:46:46 -207.830277 0.060310 BFGS: 7 10:46:46 -207.832427 0.062130 BFGS: 8 10:46:46 -207.835589 0.058859 BFGS: 9 10:46:46 -207.837081 0.028228 BFGS: 10 10:46:46 -207.837394 0.004718 BFGS: 11 10:46:47 -207.837412 0.000562 BFGS: 12 10:46:47 -207.837412 0.000059 BFGS: 13 10:46:47 -207.837412 0.000012 BFGS: 14 10:46:47 -207.837412 0.000002 BFGS: 15 10:46:47 -207.837412 0.000000 BFGS: 16 10:46:47 -207.837412 0.000000 Minimization converged after 16 steps. Maximum force component: 4.093669902626581e-09 eV/Angstrom Maximum stress component: 3.056074830488447e-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'] basis = [[2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 0.00000000e+00] [5.00000000e-01 7.50000000e-01 4.71784035e-36] [2.58776883e-37 5.00000000e-01 2.50000000e-01] [2.10017066e-36 5.00000000e-01 7.50000000e-01] [6.84323057e-01 6.84323057e-01 6.84323057e-01] [3.15676943e-01 3.15676943e-01 6.84323057e-01] [3.15676943e-01 6.84323057e-01 3.15676943e-01] [6.84323057e-01 3.15676943e-01 3.15676943e-01] [1.84323057e-01 1.84323057e-01 8.15676943e-01] [8.15676943e-01 8.15676943e-01 8.15676943e-01] [1.84323057e-01 8.15676943e-01 1.84323057e-01] [8.15676943e-01 1.84323057e-01 1.84323057e-01] [3.15676943e-01 3.15676943e-01 3.15676943e-01] [6.84323057e-01 6.84323057e-01 3.15676943e-01] [6.84323057e-01 3.15676943e-01 6.84323057e-01] [3.15676943e-01 6.84323057e-01 6.84323057e-01] [8.15676943e-01 8.15676943e-01 1.84323057e-01] [1.84323057e-01 1.84323057e-01 1.84323057e-01] [8.15676943e-01 1.84323057e-01 8.15676943e-01] [1.84323057e-01 8.15676943e-01 8.15676943e-01] [1.94604888e-36 3.05435685e-01 1.18962110e-01] [0.00000000e+00 6.94564315e-01 1.18962110e-01] [0.00000000e+00 3.05435685e-01 8.81037890e-01] [0.00000000e+00 6.94564315e-01 8.81037890e-01] [1.18962110e-01 0.00000000e+00 3.05435685e-01] [1.18962110e-01 0.00000000e+00 6.94564315e-01] [8.81037890e-01 0.00000000e+00 3.05435685e-01] [8.81037890e-01 0.00000000e+00 6.94564315e-01] [3.05435685e-01 1.18962110e-01 4.42297533e-36] [6.94564315e-01 1.18962110e-01 0.00000000e+00] [3.05435685e-01 8.81037890e-01 0.00000000e+00] [6.94564315e-01 8.81037890e-01 0.00000000e+00] [8.05435685e-01 5.00000000e-01 3.81037890e-01] [1.94564315e-01 5.00000000e-01 3.81037890e-01] [8.05435685e-01 5.00000000e-01 6.18962110e-01] [1.94564315e-01 5.00000000e-01 6.18962110e-01] [5.00000000e-01 6.18962110e-01 1.94564315e-01] [5.00000000e-01 6.18962110e-01 8.05435685e-01] [5.00000000e-01 3.81037890e-01 1.94564315e-01] [5.00000000e-01 3.81037890e-01 8.05435685e-01] [6.18962110e-01 8.05435685e-01 5.00000000e-01] [6.18962110e-01 1.94564315e-01 5.00000000e-01] [3.81037890e-01 8.05435685e-01 5.00000000e-01] [3.81037890e-01 1.94564315e-01 5.00000000e-01]] cellpar = Cell([[10.205569711483442, -2.4508145076712203e-32, 2.313326030401396e-32], [-2.6067018034079257e-32, 10.205569711483442, 1.7467945064171656e-19], [-2.3542950575853137e-32, 1.746794506417571e-19, 10.205569711483442]]) forces = [[-7.54760153e-31 8.38622392e-32 1.67724478e-31] [ 2.51586718e-31 -2.51586718e-31 -4.30618092e-51] [ 1.67724478e-31 3.35448957e-31 1.67724478e-31] [ 1.30933939e-63 -2.09655598e-31 -3.35448957e-31] [ 1.67724478e-31 1.67724478e-31 2.93517837e-31] [-3.35448957e-31 -2.87078728e-51 -1.67724478e-31] [ 7.78469808e-10 7.78469808e-10 7.78469808e-10] [-7.78469808e-10 -7.78469808e-10 7.78469808e-10] [-7.78469808e-10 7.78469808e-10 -7.78469808e-10] [ 7.78469808e-10 -7.78469808e-10 -7.78469808e-10] [ 7.78469808e-10 7.78469808e-10 -7.78469808e-10] [-7.78469808e-10 -7.78469808e-10 -7.78469808e-10] [ 7.78469808e-10 -7.78469808e-10 7.78469808e-10] [-7.78469808e-10 7.78469808e-10 7.78469808e-10] [-7.78469808e-10 -7.78469808e-10 -7.78469808e-10] [ 7.78469808e-10 7.78469808e-10 -7.78469808e-10] [ 7.78469808e-10 -7.78469808e-10 7.78469808e-10] [-7.78469808e-10 7.78469808e-10 7.78469808e-10] [-7.78469808e-10 -7.78469808e-10 7.78469808e-10] [ 7.78469808e-10 7.78469808e-10 7.78469808e-10] [-7.78469808e-10 7.78469808e-10 -7.78469808e-10] [ 7.78469808e-10 -7.78469808e-10 -7.78469808e-10] [ 4.19311196e-32 1.43279060e-09 4.09366990e-09] [ 4.19311196e-32 -1.43279060e-09 4.09366990e-09] [ 8.38622392e-32 1.43279060e-09 -4.09366990e-09] [-8.38622392e-32 -1.43279060e-09 -4.09366990e-09] [ 4.09366990e-09 2.45237730e-29 1.43279060e-09] [ 4.09366990e-09 -2.43560486e-29 -1.43279060e-09] [-4.09366990e-09 2.46914975e-29 1.43279060e-09] [-4.09366990e-09 -2.45657041e-29 -1.43279060e-09] [ 1.43279060e-09 4.09366990e-09 7.01095540e-29] [-1.43279060e-09 4.09366990e-09 7.01514851e-29] [ 1.43279060e-09 -4.09366990e-09 -6.99837606e-29] [-1.43279060e-09 -4.09366990e-09 -7.01514851e-29] [ 1.43279060e-09 -7.00466573e-29 -4.09366990e-09] [-1.43279060e-09 -7.00256917e-29 -4.09366990e-09] [ 1.43279060e-09 6.99418295e-29 4.09366990e-09] [-1.43279060e-09 7.00047262e-29 4.09366990e-09] [-8.38622392e-32 4.09366990e-09 -1.43279060e-09] [-1.25793359e-31 4.09366990e-09 1.43279060e-09] [ 1.37612979e-41 -4.09366990e-09 -1.43279060e-09] [ 7.15076678e-42 -4.09366990e-09 1.43279060e-09] [ 4.09366990e-09 1.43279060e-09 2.45028075e-29] [ 4.09366990e-09 -1.43279060e-09 -2.45028075e-29] [-4.09366990e-09 1.43279060e-09 2.45132902e-29] [-4.09366990e-09 -1.43279060e-09 -2.45028075e-29]] stress = [ 3.05607483e-11 3.05607483e-11 3.05607483e-11 5.98464704e-30 -7.88959470e-35 -6.91794760e-53] energy per atom = -4.518204610388559 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0