[Wien] missing case.scf file

[Josh Abeling]

When I run full calculations on the attached Cd2Re2O7.struct file I am not getting a case.scf file returned. I get .scf(0-2). Sometimes when I run this file I get an error for xdstart, but not always. I have run the WIEN2k calculations on many other files and never encountered this behaviour. This particular Cd2Re2O7.struct file is part of making input for PHON therefore it has one atom displaced from the original file. The other four .struct files that correspond to the rest of the displacements run fine and do produce a .scf file.

Joshua Abeling
Physics Department
Memorial University of Newfoundland

-------------- next part --------------
A non-text attachment was scrubbed...
Name: Cd2Re2O7.struct.sxw
Type: application/vnd.sun.xml.writer
Size: 6706 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100519/737df890/attachment.sxw>