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_LeeHwang_2012GGA_Si__MO_040570764911_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 15:15:55 -128.536639 0.251735 BFGS: 1 15:15:56 -128.556506 0.201601 BFGS: 2 15:15:56 -128.594782 0.053592 BFGS: 3 15:15:56 -128.595952 0.044457 BFGS: 4 15:15:57 -128.597729 0.021217 BFGS: 5 15:15:57 -128.597825 0.021058 BFGS: 6 15:15:57 -128.597932 0.020616 BFGS: 7 15:15:58 -128.597990 0.020076 BFGS: 8 15:15:58 -128.598048 0.019244 BFGS: 9 15:15:58 -128.598127 0.017993 BFGS: 10 15:15:59 -128.598299 0.018868 BFGS: 11 15:15:59 -128.598592 0.022358 BFGS: 12 15:15:59 -128.598930 0.017774 BFGS: 13 15:16:00 -128.599107 0.007092 BFGS: 14 15:16:00 -128.599140 0.000969 BFGS: 15 15:16:00 -128.599142 0.000098 BFGS: 16 15:16:00 -128.599142 0.000012 BFGS: 17 15:16:01 -128.599142 0.000001 BFGS: 18 15:16:01 -128.599142 0.000000 BFGS: 19 15:16:01 -128.599142 0.000000 BFGS: 20 15:16:02 -128.599142 0.000000 Minimization converged after 20 steps. Maximum force component: 4.473845941135639e-09 eV/Angstrom Maximum stress component: 4.1915721625021355e-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 1.76721294e-36] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [9.67823682e-37 5.00000000e-01 7.50000000e-01] [6.83923821e-01 6.83923821e-01 6.83923821e-01] [3.16076179e-01 3.16076179e-01 6.83923821e-01] [3.16076179e-01 6.83923821e-01 3.16076179e-01] [6.83923821e-01 3.16076179e-01 3.16076179e-01] [1.83923821e-01 1.83923821e-01 8.16076179e-01] [8.16076179e-01 8.16076179e-01 8.16076179e-01] [1.83923821e-01 8.16076179e-01 1.83923821e-01] [8.16076179e-01 1.83923821e-01 1.83923821e-01] [3.16076179e-01 3.16076179e-01 3.16076179e-01] [6.83923821e-01 6.83923821e-01 3.16076179e-01] [6.83923821e-01 3.16076179e-01 6.83923821e-01] [3.16076179e-01 6.83923821e-01 6.83923821e-01] [8.16076179e-01 8.16076179e-01 1.83923821e-01] [1.83923821e-01 1.83923821e-01 1.83923821e-01] [8.16076179e-01 1.83923821e-01 8.16076179e-01] [1.83923821e-01 8.16076179e-01 8.16076179e-01] [0.00000000e+00 3.06216072e-01 1.18299858e-01] [0.00000000e+00 6.93783928e-01 1.18299858e-01] [1.36791822e-38 3.06216072e-01 8.81700142e-01] [1.71196775e-37 6.93783928e-01 8.81700142e-01] [1.18299858e-01 0.00000000e+00 3.06216072e-01] [1.18299858e-01 2.35628392e-36 6.93783928e-01] [8.81700142e-01 0.00000000e+00 3.06216072e-01] [8.81700142e-01 5.89070979e-37 6.93783928e-01] [3.06216072e-01 1.18299858e-01 1.47267745e-37] [6.93783928e-01 1.18299858e-01 5.89070979e-37] [3.06216072e-01 8.81700142e-01 3.53442587e-36] [6.93783928e-01 8.81700142e-01 2.35628392e-36] [8.06216072e-01 5.00000000e-01 3.81700142e-01] [1.93783928e-01 5.00000000e-01 3.81700142e-01] [8.06216072e-01 5.00000000e-01 6.18299858e-01] [1.93783928e-01 5.00000000e-01 6.18299858e-01] [5.00000000e-01 6.18299858e-01 1.93783928e-01] [5.00000000e-01 6.18299858e-01 8.06216072e-01] [5.00000000e-01 3.81700142e-01 1.93783928e-01] [5.00000000e-01 3.81700142e-01 8.06216072e-01] [6.18299858e-01 8.06216072e-01 5.00000000e-01] [6.18299858e-01 1.93783928e-01 5.00000000e-01] [3.81700142e-01 8.06216072e-01 5.00000000e-01] [3.81700142e-01 1.93783928e-01 5.00000000e-01]] cellpar = Cell([[10.216987918022118, 6.414085617523539e-33, -1.280543615170263e-32], [-5.387158114223759e-32, 10.216987918022118, -6.94670055248519e-20], [-1.8563479565192316e-32, -6.946700552486415e-20, 10.216987918022118]]) forces = [[-1.25934099e-31 8.94965226e-33 -6.08501790e-53] [ 2.09890165e-31 -9.01871803e-33 6.13197686e-53] [ 2.08230449e-64 -4.19780330e-32 7.21497442e-33] [-2.08230449e-64 4.19780330e-32 -7.21497442e-33] [-2.09890165e-32 2.85415650e-52 -4.19780330e-32] [ 1.04945083e-32 -2.85415650e-52 4.19780330e-32] [-1.74659877e-09 -1.74659877e-09 -1.74659877e-09] [ 1.74659877e-09 1.74659877e-09 -1.74659877e-09] [ 1.74659877e-09 -1.74659877e-09 1.74659877e-09] [-1.74659877e-09 1.74659877e-09 1.74659877e-09] [-1.74659877e-09 -1.74659877e-09 1.74659877e-09] [ 1.74659877e-09 1.74659877e-09 1.74659877e-09] [-1.74659877e-09 1.74659877e-09 -1.74659877e-09] [ 1.74659877e-09 -1.74659877e-09 -1.74659877e-09] [ 1.74659877e-09 1.74659877e-09 1.74659877e-09] [-1.74659877e-09 -1.74659877e-09 1.74659877e-09] [-1.74659877e-09 1.74659877e-09 -1.74659877e-09] [ 1.74659877e-09 -1.74659877e-09 -1.74659877e-09] [ 1.74659877e-09 1.74659877e-09 -1.74659877e-09] [-1.74659877e-09 -1.74659877e-09 -1.74659877e-09] [ 1.74659877e-09 -1.74659877e-09 1.74659877e-09] [-1.74659877e-09 1.74659877e-09 1.74659877e-09] [ 1.13748307e-41 -6.15655967e-10 -4.47384594e-09] [ 4.19780330e-32 6.15655967e-10 -4.47384594e-09] [-4.19780330e-32 -6.15655967e-10 4.47384594e-09] [-1.13748307e-41 6.15655967e-10 4.47384594e-09] [-4.47384594e-09 4.18594764e-30 -6.15655967e-10] [-4.47384594e-09 -4.10199158e-30 6.15655967e-10] [ 4.47384594e-09 4.10199158e-30 -6.15655967e-10] [ 4.47384594e-09 -4.18594764e-30 6.15655967e-10] [-6.15655967e-10 -4.47384594e-09 3.04184250e-29] [ 6.15655967e-10 -4.47384594e-09 3.04604030e-29] [-6.15655967e-10 4.47384594e-09 -3.04604030e-29] [ 6.15655967e-10 4.47384594e-09 -3.04184250e-29] [-6.15655967e-10 -3.04551558e-29 4.47384594e-09] [ 6.15655967e-10 -3.03764470e-29 4.47384594e-09] [-6.15655967e-10 3.04184250e-29 -4.47384594e-09] [ 6.15655967e-10 3.04079305e-29 -4.47384594e-09] [ 2.24708534e-41 -4.47384594e-09 6.15655967e-10] [ 2.47080523e-41 -4.47384594e-09 -6.15655967e-10] [ 4.19780330e-32 4.47384594e-09 6.15655967e-10] [-4.19780330e-32 4.47384594e-09 -6.15655967e-10] [-4.47384594e-09 -6.15655967e-10 4.18594764e-30] [-4.47384594e-09 6.15655967e-10 -4.19906578e-30] [ 4.47384594e-09 -6.15655967e-10 4.19644215e-30] [ 4.47384594e-09 6.15655967e-10 -4.14396961e-30]] stress = [ 4.19157216e-11 4.19157216e-11 4.19157216e-11 -7.17145719e-28 2.36159106e-34 -4.06280258e-51] energy per atom = -2.795633515337637 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0