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[abinit-forum] error occurs when generating elastic constants

From: Yong Liu <yongliu.yl@gmail.com>
To: forum@abinit.org
Subject: [abinit-forum] error occurs when generating elastic constants
Date: Fri, 13 Feb 2009 19:01:34 +0100
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Dear abinitors,

When I want to calculate the elastic constants of aluminium using telast_6 files, an unexpected error occurs. I can not use parameters elaflag 3 and instrflag 1 to generate the relaxed- and clamped-ion elastic values. It stops unexpectedly with a comment "** On entry to ZHPEV parameter number 7 had an illegal value". But when I set elaflag 1 and instrflag 0, it works well. I believe I have set rfatpol and rfdir to do a full calculation at Q=0 point. I have no idea what's wrong with it. Please find the input and output files in the attachment. Thank you in advance.

Sincerely,

Yong

Attachment: elastic.tar.gz
Description: GNU Zip compressed data

[abinit-forum] error occurs when generating elastic constants, Yong Liu, 02/13/2009
- <Possible follow-up(s)>
- [abinit-forum] error occurs when generating elastic constants, yongliu.yl, 02/14/2009
  - Re: [abinit-forum] error occurs when generating elastic constants, Yong Liu, 02/14/2009
  - Re: [abinit-forum] error occurs when generating elastic constants, D. R. Hamann, 02/14/2009