[Pw_forum] EXX calculation error

Dong Hyun Jung dhjung at insilicotech.co.kr
Thu Nov 19 07:56:09 CET 2009

Thank you so much.
Too large ecutrho was the problem.
Now I can calculate. Thank you again.

Dong Hyun Jung, Ph. D
Chief Scientist

Insilicotech Co. Ltd.
A-1101, Kolontripolis, 210, Geumgok-Dong, Seongnam,
Gyeonggi-Do, 463-943, Korea
Tel. +82-31-728-0443 Fax. +82-31-728-0444
dhjung at insilicotech.co.kr
-----Original Message-----
From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On
Behalf Of Paolo Giannozzi
Sent: Friday, November 13, 2009 4:12 PM
To: PWSCF Forum
Subject: Re: [Pw_forum] EXX calculation error

On Nov 13, 2009, at 24:19 , Dong Hyun Jung wrote:

>  ecutwfc=35.
>  ecutrho=360.

>  C   12.0109996796   06-C.GGA.fhi.UPF
>  H   1.0080000162   01-H.GGA.fhi.UPF
>  N   14.0067        N_MT_PBE.psp.UPF
> Cu   63.546        29-Cu.GGA.fhi.UPF

these are norm-conserving PPs. You shouldn't set ecutrho:
it will be automatically set to 4*ecutwfc. Not sure this is
related with your problem, though

Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222

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