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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20091208/c6018b4b/attachment.htm
