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Re: [abinit-forum] Restart of phonon calculation


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  • From: Katalin Gaal-Nagy <katalin.gaal-nagy@physik.uni-regensburg.de>
  • To: forum@abinit.org
  • Subject: Re: [abinit-forum] Restart of phonon calculation
  • Date: Mon, 27 Aug 2007 15:39:18 +0200 (CEST)

Hi Matthieu,

thanks for your help!

I tried now
irdwfq 1
ird1wf 1

The gs wfk was read properly.
However, I got the message reading the *_oi_1WF1 file

- hdr_check: checking restart file header for consistency -


current calculation restart file
------------------- ------------

calculation expects a wf_planewave | input file contains a wf_planewave
. ABINIT code version 5.3.4 | ABINIT code version pXúÿÿ^?

hdr_check: BUG -
input fform= 2 differs from disk file fform= 0.
Action : contact ABINIT group.


What is the next step?

Best wishes,
Katalin



On Mon, 27 Aug 2007, Matthieu Verstraete wrote:


Hello Katalin,

you can read the output of other dtsets using getwfk and get1wf, but the latter is probably not what you want: from one dtset to the next you usually change the perturbation and hence the 1WF, except in the 3rd order perturbations (is this your case?)

What you want (I think) is to restart the self consistent cycle for a run that has not converged. In this case you should use ird1wf and rename the output files as you have. get1wf -1 gets the first order wfk from the last dataset, which is probably wrong: in that case the file it looks for is si113_oo_1WF1 and never si113_oi_1WF1.

Ciao

Matthieu

--
================================================================
Dr. Matthieu Verstraete mailto:mjv500@york.ac.uk
Dept. of Physics, University of York, tel: +44 1904 43 22 08
Heslington, YO10 5DD York, United Kingdom fax: +44 1904 43 22 14



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