On Mon, 2008-10-13 at 10:03 +0200, Marcello Rosini wrote: > Hi everybody, > I had a problem with xcrysden when reading the output of a pw 4.* > relaxation. The problem is that in the output also the fixed flags of > the atom coordinates are present, while it was not so in the previous > versions.
Indeed so. The xcrysden 1.4.* version cannot handle it due to the reason you describe, but the "latest-snapshot" version can http://www.xcrysden.org/download/xc-latest-linuxPC-semishared.tar.gz > I modified few lines in the source code, in order to make xcrysden able > to work in this case. > You can find the modified code here: > http://cdm.unimo.it/home/fisica/rosini.marcello/scr.tar.gz Very good! Regards, Tone -- Tone Kokalj <tone.kokalj at ijs.si> J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia (tel: +386-1-477-3523 // fax:+386-1-477-3822)
