[Pw_forum] I wnat to ask why the DOS calculation of conduction part disappeared ?

[Axel Kohlmeyer]

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
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BHC> 

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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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