[Wien] exchange only pot.
shideh Amiryeganeh
shidehss2001 at gmail.com
Tue Jul 10 10:19:31 CEST 2007
Dear Wien2k Users
I am running Wien version 05 and I am working on ZnO band
structure.Thequantity that I am looking for is the EXCHANGE-ONLY
POTENTIAL in atomic
units.I have browsed the user guide (chapter 7) and I have tried case.r2v ,
case.vtotal and case.vcoul,but I just found some fourier
parameters.ActuallyI am working on the effects of exchange eneregy and
different approximations
like Engel-Vosko and Lembarki GC approximations on ZnO energy gap and I need
to have a the quantity of exchange energy via Wien2k to compare these values
before and after applying the approximations.
would you please help me with this
thanx in advace
shideh A.Yeganeh
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