[Wien] Error with case.vectorhfup_old

pascal boulet pascal.boulet at univ-amu.fr
Tue Apr 1 19:18:49 CEST 2014


Dear all,

I am facing a problem while performing an EXX calculation. I have 
followed the manual section 4.5.8 so I think the input files are OK. The 
problem arises when starting the HF calculation. The case.vectorhfup_old 
file is not found.

In my configuration, the calculations are performed in the 
"/scratch/WIEN2K/case" directory but the vector files are stored in the 
"/scratch/WIEN2k" one.

I have noticed that in runsp_lapw, in the various "sections" dealing 
with the -hf option,  the variable $scratch is not invoked before the 
various case.vectorXXXX files. So I was wondering if the problem was 
there or not.

Thank you for your help.
Best regards
Pascal

-------------- next part --------------
A non-text attachment was scrubbed...
Name: pascal_boulet.vcf
Type: text/x-vcard
Size: 413 bytes
Desc: not available
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20140401/4381c81c/attachment.bin>


More information about the Wien mailing list