[Pw_forum] pseudopotential

[wumindt2]

Dear Paolo,

I know the difference, and have already used different cutoff for norm-conserving PP adn ultrasoft PP.

Best regards,

Min Wu,
2010-11-5


>From: Paolo Giannozzi <giannozz at democritos.it>
>Reply-To: 
>To: wumindt2 <wumindt2 at zju.edu.cn>,PWSCF Forum <pw_forum at pwscf.org>
>Subject: Re: [Pw_forum] pseudopotential
>Date: Fri, 5 Nov 2010 23:10:15 +0100
>
>
>On Nov 5, 2010, at 22:02 , wumindt2 wrote:
>
>> C.pbe-rrkjus.UPF and O.pbe-rrkjus.UPF
>
>ultrasoft
>
>> C.pbe-mt_gipaw.UPF and O.pbe-van_gipaw.UPF
>
>norm-conserving, and quite hard. A cutoff that is appropriate for the
>former may ot be sufficient for the latter. This is the first thing  
>to be
>verified.
>
>P.
>---
>Paolo Giannozzi, Dept of Chemistry&Physics, Univ. Udine
>via delle Scienze 208, 33100 Udine, Italy
>Phone +39-0432-558216, fax +39-0432-558222
>
>
>
>
>