[Pw_forum] Pw_forum Digest, Vol 30, Issue 16

[Q.J.Wang]

Dear Stefano Baroni and Lorenzo Paulatto,


>Message: 3
>Date: Mon,  7 Dec 2009 11:09:23 +0100
>From: Lorenzo Paulatto <paulatto at sissa.it>
>Subject: Re: [Pw_forum] forces_bp_efield.f90
>To: pw_forum at pwscf.org
>Message-ID: <20091207110923.1a5hjymg0ggk4owc at webmail.sissa.it>
>Content-Type: text/plain; charset=ISO-8859-1; DelSp="Yes";
> format="flowed"
>
>Dear Q.J. Wang,
>what Stefano Baroni says is correct: applying an electric field via  
>Berry phase (lefield=.true.) does not work for metals. The code does  
>no issue an error because you may still know what you are doing, e.g.  
>using the smearing in an insulator. Or having an odd number of  
>electrons in an isolated molecule.
>
>In a metal a constant external field only have an effect on the  
>surface, usually limited to 2-3 layers of atoms.
The system I study is not insulator ,it is semiconductor(doped ZnO)and the system has odd electrons .This can not apply an electic field via Berry phase ?
--

Best regards
 
Q.J.Wang
 
XiangTan University 

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