[Pw_forum] ZnO

[ali kazempour]

Dear all
I obtain U from linear response that implemented in espresso for ZnO  bulk. But the differences   between 
d(alpha)/d(n) - d(alpha)/d(n0)
is very large. For d(alpha)/d(n)=463.43 and for 
d(alpha)/d(n0) = 69.05.
Is it because that the d orbital for Zn is full or has another reason/
Thanks a lot
 Ali Kazempour

Physics department, Isfahan University of Technology

84156 Isfahan, Iran.            Tel-1:  +98 311 391 3733

Fax: +98 311 391 2376      Tel-2:  +98 311 391 2375


      
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