atompaw2abinit error

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lagoun brahim
Posts: 19
Joined: Sun Feb 21, 2010 4:11 pm

atompaw2abinit error

Post by lagoun brahim » Mon Jul 12, 2010 5:59 pm

hello every one
i have a probleme :
when i run atompaw2abinit i get this error message:
At line 155 of file rdpawps1.f90
Fortran runtime error: Bad integer for item 1 in list input
i need your help please
thank you

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torrent
Posts: 127
Joined: Fri Aug 14, 2009 7:40 pm

Re: atompaw2abinit error

Post by torrent » Thu Jul 15, 2010 12:16 pm

You should give us more details:
- version of atompaw ?
- version of atompaw2abinit ?
- name of the file you try to convert ?

Considering your problem, it could be a version problem (use of an incompatible version of atompaw2abinit with your atompaw version).
Did you use the latest versions of the codes (for both) ?
Marc Torrent
CEA - Bruyères-le-Chatel
France

lagoun brahim
Posts: 19
Joined: Sun Feb 21, 2010 4:11 pm

Re: atompaw2abinit error

Post by lagoun brahim » Thu Jul 15, 2010 8:00 pm

thank you prof marc for the reply
i have use the latest version of the two code v2.3 for atompaw and v3.2 for atompaw2abinit
i will generated the atomic data for the iodine
if you want i send you the input file
thanks for your help

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torrent
Posts: 127
Joined: Fri Aug 14, 2009 7:40 pm

Re: atompaw2abinit error

Post by torrent » Fri Jul 16, 2010 11:42 am

Just tell me what you exactly do...
Is it exactly ?:
atompaw <atompaw.input
atompaw2abinit

and what are the answers you give to atompaw2abinit ?
Marc Torrent
CEA - Bruyères-le-Chatel
France

lagoun brahim
Posts: 19
Joined: Sun Feb 21, 2010 4:11 pm

Re: atompaw2abinit error

Post by lagoun brahim » Fri Jul 16, 2010 8:44 pm

hi again
here is my etapes:
atompaw<I.input
and
atompaw2abinit
========================================================
== atompaw2abinit - v3.2.0: ==
== Converts a PAW pseudopotential file generated ==
== by "atompaw" code (from N. Holzwarth) ==
== into a PAW atomic data file readable ==
== by Abinit (v5.4.3+) ==
== ==
== "atompaw" can be found at: http://pwpaw.wfu.edu ==
========================================================

Input atompaw datafile [(atom).atomicdata or (atom.exc).xml] ? I.atomicdata
Output psp file name (for Abinit) [abinit.pawps] ? I.pawps

Do you want to improve non-local projector
by using "Real Space Optimization" (King-Smith et al.) [n] ?

At line 155 of file rdpawps1.f90
Fortran runtime error: Bad integer for item 1 in list input
thank's again

User avatar
torrent
Posts: 127
Joined: Fri Aug 14, 2009 7:40 pm

Re: atompaw2abinit error

Post by torrent » Mon Jul 19, 2010 9:45 am

The last version for atompaw2abinit is v3.3.0 (dowloadable since may 2010).
I guess the new atompaw v2.3 (may 2010) is not compatible with atompaw2abinit v3.2
Try the lastest atompaw2abinit...
Marc Torrent
CEA - Bruyères-le-Chatel
France

lagoun brahim
Posts: 19
Joined: Sun Feb 21, 2010 4:11 pm

Re: atompaw2abinit error

Post by lagoun brahim » Mon Jul 19, 2010 10:00 pm

yes it works with the v3.3.0
thank you again for your help

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