Wien2k

leostorm · 09-28-2010, 11:43 PM

I want to plot band structure using Wien2k and for this I have to make a file named "case.klist_band". But I have a Rhomhedral compound . There is written to make the file using xcrysden but I donot know how to make the file from xcrysden.Could you please help me about this???

paulsm4 · 09-28-2010, 11:50 PM

For those of us who might not be familiar with "Wein2k":

Quote:

http://www.wien2k.at/

The program package WIEN2k allows to perform electronic structure calculations of solids using density functional theory (DFT). It is based on the full-potential (linearized) augmented plane-wave ((L)APW) + local orbitals (lo) method, one among the most accurate schemes for band structure calculations. WIEN2k is an all-electron scheme including relativistic effects and has many features. It has been licensed by more than 1500 user groups.

I would suggest your best bet is to contact the authors at the URL above.

Or ask your instructor

leostorm · 10-11-2010, 06:55 AM

I had posted previously that I had a problem in constructing the case.klist_band.The problem remains same. I had tried to construct the file from xcrysden but I faced difficulty in finding the symmetry directions I need.Can u help me please.