[Pw_forum] I wnat to ask why the DOS calculation of conduction part disappeared ?
akohlmey at cmm.chem.upenn.edu
Mon Mar 17 18:02:08 CET 2008
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 .
BHC> Thanks a lot !
BHC> Bing-Hong Chen , National Taiwan University,Taiwan
BHC> Pw_forum mailing list
BHC> Pw_forum at pwscf.org
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
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