On Tue, 18 Mar 2008, r95222066 at ntu.edu.tw wrote: BHC> Dear all PWscf user, BHC> I had calculated DOS calculation and compared my result with BHC> the paper . My result is good match with the paper DOS calculation BHC> ,but My DOS result had no conduction part ( higher energy part ). I BHC> wnat to ask why the DOS calculation of conduction part disappeared ?
did you include the additional states in your calculation? what is the energy range you gave in the dos.x input. please have a look at the inputs from example08. BHC> Is my pseudopotential chosen problem ? I choose PBE BHC> exchange-correlation pseudopoential . unlikely. cheers, axel. BHC> Thanks a lot ! BHC> BHC> Bing-Hong Chen , National Taiwan University,Taiwan BHC> _______________________________________________ BHC> Pw_forum mailing list BHC> Pw_forum at pwscf.org BHC> http://www.democritos.it/mailman/listinfo/pw_forum BHC> -- ======================================================================= Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu Center for Molecular Modeling -- University of Pennsylvania Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425 ======================================================================= If you make something idiot-proof, the universe creates a better idiot.
