[Wien] error during DOS calculation

[Gerhard Fecher]

Maybe I did not see it or you did not give for what type of structure you did the calculation.
In case you calculated for a Heusler type quaternary, I checked my calculations (I have some hundreds for rather all existing
and many never existing Heusler compounds) and found this (FeCrVAl) and other similar ones
that never gave troubles independent of the used Version of Wien2k (at least if I did not do something stupid either intended or by chance).

Sometimes strange things about follow up errors appear that one can never get rid off  for whatever reason  (due to input errors or typos, even after they are corrected) .
It sems that sometimes faulty files survive and cause that the same error appears always. I could never figure out why. 
In this cases I save the struct file (if I am very sure that it is really ok) and delete the session and the complete directory and run
everything again from scratch. 
In some cases it seems also to appear if some new students of mine
start with calculations and try to do everything in one folder (different systems and optimization, and...)

Ciao
Gerhard

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "shamik chakrabarti [shamikphy at gmail.com]
Gesendet: Montag, 6. Juni 2011 10:51
Bis: A Mailing list for WIEN2k users
Betreff: Re: [Wien] error during DOS calculation

Dear Dr. Peter Blaha Sir,

               Thank you for your reply. We will check the hard disk and also try to reinstall wien2k of the latest version.

with best regards,
Shamik Chakrabarti

On Mon, Jun 6, 2011 at 11:35 AM, Peter Blaha <pblaha at theochem.tuwien.ac.at<mailto:pblaha at theochem.tuwien.ac.at>> wrote:
No idea how this can happen (except that you run out of disk space or have a
sevire problem with NFS or your harddisk).