Bug in Martins2Abinit?

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jschrier
Posts: 1
Joined: Mon Jun 21, 2010 6:32 pm

Bug in Martins2Abinit?

Post by jschrier » Mon Jun 21, 2010 6:40 pm

I have downloaded the Martins2Abinit pseudopotential generation code listed on the Abinit website http://www.abinit.org/downloads/psp-links/psp-links/MARTINS2ABINIT.tgz

Compiled/ran the atom.exe code without errors. Likewise compiled the Martins2Abinit.f90 code. However, when I run it, it
does not actually output the "zatom, zion, pspdat" line. Also the format of the "pspcod, pspxc, lmax" line is all screwed up.

Has anyone encountered this before? Is this a known error?

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

Re: Bug in Martins2Abinit?

Post by torrent » Fri Jun 25, 2010 1:35 pm

From my knowledge, such an issue was not encountered before.

The corresponding line (nr 460 in Martins2Abinit.f90):

Code: Select all

write(7,'(f3.0,2x,f5.2,2x,a6,30x,a)') zz,zval,convertdate(strdat(1:9))," : zatom,zion,pspdat"

is present.
There is perhaps a difficulty, on your architecture, with the character manipulation.
You could try to replace this line by:

Code: Select all

write(7,'(f3.0,2x,f5.2,2x,a6,30x,a)') zz,zval,"000000"," : zatom,zion,pspdat"

(put "000000" for the date...)
Marc Torrent
CEA - Bruyères-le-Chatel
France

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