a2y converter

Forum for discussing issues arising with interfacing the Abinit code (KSS) file with Yambo.

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a2y converter

Postby zchen » Sun Sep 18, 2011 1:36 am

Dear all:
I used abinit-6.8.1 created KSS file. I try to use a2y of yambo-3.2.4 to converte KSS file to yambo. I got error message:
[01] A(binit) 2 Y(ambo)
<---> Checking input file ...../ZnO_o_DS2_KSS
<---> DBs path set to :.
<---> KSS Header...abinit version 6.8.1
<---> Pseudo Potential KB form factors...yes
<---> Atom's informations...done
<---> Symmetries...PGFIO-F-219/unformatted read/unit=11/attempt to read/write past end of record.
File name = ../ZnO_o_DS2_KSS unformatted, sequential access record = 10
In source file a2y_db1.f90, at line number 171

I calculated ABINIT and YAMBO before and have never had this problem. Should I try different version of ABINIT or Yambo.

Thanks

Zhifan Chen
Clark Atlanta University
Atlanta GA 30314
USA
zchen
 
Posts: 41
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Re: a2y converter

Postby andrea marini » Mon Sep 19, 2011 8:51 am

Dear Zhifan Chen,

this simply means that in abinit version 6.8.1 they changed the format of the header and of the KSS file. We have to look into the code and change a2y accordingly. I am sorry for this. We will do it ASAP. In the meantime the easiest solution is to use a previous version of the code. I am personally using abinit 5.8.0 and it works.

Andrea
Andrea MARINI
Istituto di Struttura della Materia, CNR, (Italy)
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Re: a2y converter

Postby zchen » Tue Sep 20, 2011 1:38 am

Andrea:
Thanks. Can I use ABINIT 6.02 or 6.43?


Zhifan Chen
Clark Atlanta University
USA
zchen
 
Posts: 41
Joined: Thu Apr 01, 2010 2:23 pm

Re: a2y converter

Postby myrta gruning » Tue Sep 20, 2011 8:42 am

Hallo Zhifan Chen

I am using abinit 6.4.2 and I have used the 6.0.* so they should work. Anyway you can try for a small calculation whther it works.

Cheers,
m
Dr Myrta GrĂ¼ning
Atomistic Simulation Centre
Queen's University Belfast - Northern Ireland

http://www.researcherid.com/rid/B-1515-2009
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