[Pw_forum] How to set nbnd value for berry phase calculations?

[Lim Chiang Huay, Freda]

Hi Paolo,

In such cases, is there a guideline how we should set the nbnd value to calculate the berry phase?

Should I change the pseudopotential instead to ensure that there will be even number of electrons?

Rgds,
freda

-----Original Message-----
From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On Behalf Of Paolo Giannozzi
Sent: Wednesday, June 30, 2010 4:09 PM
To: PWSCF Forum
Subject: Re: [Pw_forum] How to set nbnd value for berry phase calculations?

Lim Chiang Huay, Freda wrote:

> and from the pseudopotentials, there should be 41 electrons in a cell.
> From the manual nbnd = nelect/2.

this is true for insulators without spin polarization. If you have an
odd number of electrons, your system cannot be an insulator (and it
should be treated as spin polarized)

P.
--
Paolo Giannozzi, Democritos and University of Udine, Italy
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