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Old 09-28-2010, 11:43 PM   #1
leostorm
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Unhappy Wien2k


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???
 
Old 09-28-2010, 11:50 PM   #2
paulsm4
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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
 
Old 10-11-2010, 06:55 AM   #3
leostorm
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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.
 
  


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