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: SW_HauchHollandMarder_1999Brittle_Si__MO_119167353542_005 ==== 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 17:35:39 -194.930870 0.660416 BFGS: 1 17:35:39 -195.062515 0.452083 BFGS: 2 17:35:40 -195.191154 0.147231 BFGS: 3 17:35:40 -195.195225 0.143756 BFGS: 4 17:35:41 -195.200796 0.135363 BFGS: 5 17:35:41 -195.202301 0.131731 BFGS: 6 17:35:42 -195.206490 0.118774 BFGS: 7 17:35:42 -195.211383 0.100999 BFGS: 8 17:35:42 -195.220234 0.121167 BFGS: 9 17:35:42 -195.229069 0.125581 BFGS: 10 17:35:42 -195.234450 0.067703 BFGS: 11 17:35:42 -195.235553 0.016171 BFGS: 12 17:35:42 -195.235640 0.001875 BFGS: 13 17:35:42 -195.235642 0.000381 BFGS: 14 17:35:42 -195.235642 0.000055 BFGS: 15 17:35:42 -195.235642 0.000005 BFGS: 16 17:35:42 -195.235642 0.000000 BFGS: 17 17:35:43 -195.235642 0.000000 BFGS: 18 17:35:43 -195.235642 0.000000 Minimization converged after 18 steps. Maximum force component: 2.303875114411289e-10 eV/Angstrom Maximum stress component: 6.1998085060251605e-12 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 3.78185814e-35] [4.89789311e-40 5.00000000e-01 2.50000000e-01] [0.00000000e+00 5.00000000e-01 7.50000000e-01] [6.84110659e-01 6.84110659e-01 6.84110659e-01] [3.15889341e-01 3.15889341e-01 6.84110659e-01] [3.15889341e-01 6.84110659e-01 3.15889341e-01] [6.84110659e-01 3.15889341e-01 3.15889341e-01] [1.84110659e-01 1.84110659e-01 8.15889341e-01] [8.15889341e-01 8.15889341e-01 8.15889341e-01] [1.84110659e-01 8.15889341e-01 1.84110659e-01] [8.15889341e-01 1.84110659e-01 1.84110659e-01] [3.15889341e-01 3.15889341e-01 3.15889341e-01] [6.84110659e-01 6.84110659e-01 3.15889341e-01] [6.84110659e-01 3.15889341e-01 6.84110659e-01] [3.15889341e-01 6.84110659e-01 6.84110659e-01] [8.15889341e-01 8.15889341e-01 1.84110659e-01] [1.84110659e-01 1.84110659e-01 1.84110659e-01] [8.15889341e-01 1.84110659e-01 8.15889341e-01] [1.84110659e-01 8.15889341e-01 8.15889341e-01] [7.25608361e-37 3.05326546e-01 1.18958420e-01] [0.00000000e+00 6.94673454e-01 1.18958420e-01] [4.54526788e-38 3.05326546e-01 8.81041580e-01] [3.67320109e-37 6.94673454e-01 8.81041580e-01] [1.18958420e-01 1.89092907e-35 3.05326546e-01] [1.18958420e-01 7.56371627e-35 6.94673454e-01] [8.81041580e-01 1.89092907e-35 3.05326546e-01] [8.81041580e-01 7.56371627e-35 6.94673454e-01] [3.05326546e-01 1.18958420e-01 0.00000000e+00] [6.94673454e-01 1.18958420e-01 0.00000000e+00] [3.05326546e-01 8.81041580e-01 0.00000000e+00] [6.94673454e-01 8.81041580e-01 0.00000000e+00] [8.05326546e-01 5.00000000e-01 3.81041580e-01] [1.94673454e-01 5.00000000e-01 3.81041580e-01] [8.05326546e-01 5.00000000e-01 6.18958420e-01] [1.94673454e-01 5.00000000e-01 6.18958420e-01] [5.00000000e-01 6.18958420e-01 1.94673454e-01] [5.00000000e-01 6.18958420e-01 8.05326546e-01] [5.00000000e-01 3.81041580e-01 1.94673454e-01] [5.00000000e-01 3.81041580e-01 8.05326546e-01] [6.18958420e-01 8.05326546e-01 5.00000000e-01] [6.18958420e-01 1.94673454e-01 5.00000000e-01] [3.81041580e-01 8.05326546e-01 5.00000000e-01] [3.81041580e-01 1.94673454e-01 5.00000000e-01]] cellpar = Cell([[10.185098835422187, 4.6825689430001263e-32, -1.0732179059359788e-32], [4.952320847788253e-32, 10.185098835422187, 3.4271613351221548e-18], [1.0747293337481398e-32, 3.4271613351221198e-18, 10.185098835422187]]) forces = [[ 1.67388048e-31 -1.04617530e-32 1.04617530e-32] [-1.67388048e-31 1.04617530e-32 1.07886828e-32] [-1.63464890e-32 -1.67388048e-31 -1.04617530e-32] [ 2.09235060e-32 1.25541036e-31 1.04617530e-32] [-1.04617530e-32 1.04617530e-32 -8.36940238e-32] [-1.04617530e-32 9.80789342e-33 8.36940238e-32] [ 1.48182523e-10 1.48182523e-10 1.48182523e-10] [-1.48182523e-10 -1.48182523e-10 1.48182523e-10] [-1.48182523e-10 1.48182523e-10 -1.48182523e-10] [ 1.48182523e-10 -1.48182523e-10 -1.48182523e-10] [ 1.48182523e-10 1.48182523e-10 -1.48182523e-10] [-1.48182523e-10 -1.48182523e-10 -1.48182523e-10] [ 1.48182523e-10 -1.48182523e-10 1.48182523e-10] [-1.48182523e-10 1.48182523e-10 1.48182523e-10] [-1.48182523e-10 -1.48182523e-10 -1.48182523e-10] [ 1.48182523e-10 1.48182523e-10 -1.48182523e-10] [ 1.48182523e-10 -1.48182523e-10 1.48182523e-10] [-1.48182523e-10 1.48182523e-10 1.48182523e-10] [-1.48182523e-10 -1.48182523e-10 1.48182523e-10] [ 1.48182523e-10 1.48182523e-10 1.48182523e-10] [-1.48182523e-10 1.48182523e-10 -1.48182523e-10] [ 1.48182523e-10 -1.48182523e-10 -1.48182523e-10] [-1.04617530e-32 7.07325662e-12 2.30387511e-10] [-3.13852589e-32 -7.07325662e-12 2.30387511e-10] [ 3.13852589e-32 7.07325662e-12 -2.30387511e-10] [ 1.04617530e-32 -7.07325662e-12 -2.30387511e-10] [ 2.30387511e-10 2.40098795e-30 7.07325662e-12] [ 2.30387511e-10 -2.40098795e-30 -7.07325662e-12] [-2.30387511e-10 2.40098795e-30 7.07325662e-12] [-2.30387511e-10 -2.40098795e-30 -7.07325662e-12] [ 7.07325662e-12 2.30387511e-10 7.75330449e-29] [-7.07325662e-12 2.30387511e-10 7.75435067e-29] [ 7.07325662e-12 -2.30387511e-10 -7.75435067e-29] [-7.07325662e-12 -2.30387511e-10 -7.75330449e-29] [ 7.07325662e-12 -7.75225831e-29 -2.30387511e-10] [-7.07325662e-12 -7.75225831e-29 -2.30387511e-10] [ 7.07325662e-12 7.75225831e-29 2.30387511e-10] [-7.07325662e-12 7.75225831e-29 2.30387511e-10] [ 1.11275409e-42 2.30387511e-10 -7.07325662e-12] [ 1.12768146e-42 2.30387511e-10 7.07325662e-12] [-1.12768146e-42 -2.30387511e-10 -7.07325662e-12] [-1.11275409e-42 -2.30387511e-10 7.07325662e-12] [ 2.30387511e-10 7.07325662e-12 2.38006445e-30] [ 2.30387511e-10 -7.07325662e-12 -2.38006445e-30] [-2.30387511e-10 7.07325662e-12 2.38006445e-30] [-2.30387511e-10 -7.07325662e-12 -2.38006445e-30]] stress = [-6.19980851e-12 -6.19980851e-12 -6.19980851e-12 -1.21767544e-31 1.98033523e-35 7.06273885e-54] energy per atom = -4.244253092992105 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0