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[Michel Cote <Michel.Cote@umontreal.ca>]

Hi,

I remember also having problem figuring out how irdwfk works exactly. 

Joe, did you try copying the _WFK file to Fooi_DS1_WFK with option irdwfk?

Michel

Le 07-08-14 à 09:00, Josef W. Zwanziger a écrit :

Thanks Pierre-Matthieu and Marc for your suggestions. Not much progress so

far, the behavior seems very strange.

In my ground state run my "file of files" looks like:

Foo.in

Foo.out

Fooi

Fooo

<ps names>

This produces the gs wavefunction Fooo_WFK. I copy it to a new directory as

Fooi_WFK, and run a response function calculation with irdwfk 1. This run

fails with the error message I had in my original post. On the other hand,

if I copy it as Fooo_DS1_WFK and then run exactly the same response function

calculation with getwfk 1, it works. Is this a bug? Or a "feature" I don't

understand?

Thanks,

Joe

Josef W. Zwanziger                                 

Prof. of Chemistry

Canada Research Chair in NMR Studies of Materials

Director, Atlantic Region Magnetic Resonance Centre

Dalhousie University

Halifax, NS B3H 4J3 

Canada

tel: 902.494.1960     net: jzwanzig@dal.ca

fax: 902.494.1867     web: http://jwz.chem.dal.ca

-----Original Message-----

From: Anglade Pierre-Matthieu [mailto:anglade@gmail.com] 

Sent: August 14, 2007 3:44 AM

To: forum@abinit.org

Subject: Re: [abinit-forum] irdwfk problem in v. 5.3.4

Dear Joseph

Amazing. I usually get almost this exact message when I switch from big

endian to little endian computer and messed up the endianness variable.

However you do not mention such nasty thing, do you. Sometimes when I can't

get the expected result with irdwfk, I use getwfk instead although this is

supposed to give the same result. Have you tryed this ?

regards

PMA

On 8/13/07, jzwanzig@dal.ca <jzwanzig@dal.ca> wrote:

Dear Colleagues,

somehow I think I've had this problem before but am not sure. At any 

rate, I am doing response function calculations similar to tutorial 2 

on response functions. In one run I generate the ground state 

wavefunction. In another run I use nqpt = 1 and a finite qpt, and use

irdwfk = 1 to read in the groundstate wavefunction (having changed the name

from foo_WFK to fooi_WFK). The system finds the file, opens it, reads the

header, and dies with the following message: -P-0000 -P-0000

============================================================================

====

-P-0000

-P-0000           - hdr_check: checking restart file header for

consistency -

-P-0000

-P-0000

-P-0000         current calculation                         restart file

-P-0000         -------------------                         ------------

-P-0000

-P-0000   calculation expects a wf_planewave    |  input file contains a

wf_planewave

-P-0000 . ABINIT  code version 5.3.4            |  ABINIT  code version

-P-0000

-P-0000  hdr_check: BUG -

-P-0000   input fform=         2 differs from disk file fform=         0.

-P-0000

-P-0000  leave_new : decision taken to exit ...

-P-0000  leave_new : synchronization done...

-P-0000  leave_new : exiting...

Any suggestions?

thanks,

Joe

-- 

Pierre-Matthieu Anglade

_____________________________________

Michel Cote

Departement de physique

Universite de Montreal

emai: Michel.Cote@umontreal.ca

web: http://www.phys.umontreal.ca/~michel_cote