Band structure interpolation

[bob]

Hi guys,

I seem to be doing something wrong with band structure interpolation in ypp even without QP corrections. Let me tell you what I did:

• DFT nscf calculation with pw.x for Silicon
• p2y, followed by yambo initialization
• used ypp -n to remove time reversal symmetry
• yambo init in FixSymm folder
• ypp -s b to interpolate band structure between Gamma and X using 10 points along the line

Looking at the result (see also attached), the output at Gamma is already strange:

Code: Select all

#   |k|        b1         b2         b3         b4         b5         b6         b7         b8         kx         ky         kz
#
     0.00000  -12.28288   -0.49402   -0.21131   -0.31651    2.43757    2.38482    1.93734    3.23343    0.00000    0.00000    0.00000

I am at a loss at what it is that I have done wrong. Any suggestions?

Cheers,
Bjoern