[Pw_forum] XCRYSDEN problem readinf PW4 output

Marcello Rosini marcello.rosini at unimore.it
Mon Oct 13 10:03:45 CEST 2008


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.
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

One you have installed xcrysden, extract the modified files in the 
directory "scripts" of the xcrysden root directory and it should work.

Marcello



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