[Wien] Error in Lapw0

[Stefaan Cottenier]

> I was having problems with Wien2k_05 which were solved by using
> the latest version of Wien2k_05 (ie .2). Then I was able to run a couple 
> of jobs successfully. However on a subsequent run on another molecule, the 
> second cycle had an error in Lapw0 and exited.  After that I was not able 
> to run the jobs that had run successfully earlier also. They exit with the 
> same error (Lapw0) after one cycle of the scf.

Some guesses:

* Do you run all your jobs in the same directory? If you do, then bad output 
from one job might compromise any following job. Repeat one of the 
successful cases from scratch, in a new, clean directory. If it ran before 
and if nothing changed to your system, then it must run also now (if you 
believe in causality in our universe... ;-) ).

* Is somebody else running memory-intensive jobs on your computer? If too 
many processes are running simultaneously, there might not enough memory be 
available for your job, and it can die. Maybe some time ago you were using 
the system alone?  Or maybe you yourself try to run several jobs 
simultaneously? Try it with just one job.

Stefaan




 After the initial successful runs, I
> have not been able to run anything else even at the gamma point.
>
> I recompiled Wien2k_05.2 but I notice that the dates when most of the 
> executable programs were modified/created does not change to the new date.
>
> Any help will be appreciated.
>
> Gurpreet
> National Chemical Laboratory
> Pune, India
>
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