[Wien] question

[Jorissen Kevin]

Not entirely correct.
MG is a compilation dimension parameter in $WIENROOT/SRC_tetra/param.inc, by default set to 21, and indeed limiting the number of DOS cases that can be calculated in one run of tetra.
One may simply edit the param.inc file, change MG and recompile (as indeed is necessary for the calculation of orientation sensitive ELNES).
 
 
Kevin.
 
 
 

________________________________

Van: wien-admin at zeus.theochem.tuwien.ac.at namens Stefaan Cottenier
Verzonden: ma 13/09/2004 8:00
Aan: wien at zeus.theochem.tuwien.ac.at
Onderwerp: Re: [Wien] question




>     I want to calculte the DOS of HgS with cinnabar structure. I set
> the case.int as follows:
>  Title
>  -1.50 0.002 0.500 0.003   EMIN, DE, EMAX, Gauss-broadening(>;de)
>     23                     NUMBER OF DOS-CASES specified below

>  When I run the x tetra, the system told me" mg too small". What the
> meaning of the message,and How can I solve it?

Don't know whether this will solve your problem, but to start with
tetra can calculate at most 21 cases. You have 23. If you want more
than 21 cases, save the case.dos1/2/3/* to different names and run
tetra again with the remaining 2 cases.

Stefaan

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