quantum-espresso/PP/examples/exx_interpolated_bands_example/pbe_fourier/fourier.in

15 lines
225 B
Plaintext

&INTERPOLATION
method = 'fourier'
miller_max = 7
/
ROUGHNESS
3
1.0d0 0.50d0 0.250d0
K_POINTS tpiba_b
5
0.00 0.00 0.00 10
1.00 0.00 0.00 10
1.00 0.25 0.25 10
0.50 0.50 0.50 10
0.00 0.00 0.00 2