[Wien] Wien 2K Startup
xhongjun at mail.ustc.edu.cn
Mon Nov 27 16:27:46 CET 2006
Please take a look at case.dayfile and :log files,
you will know the commands to run wien2k in sequence.
The case name has no special meaning.
H. J. Xiang
Postdoctoral Research Assistant
Department of Chemistry
North Carolina State University
Raleigh, NC 27695-8204
> Hi all,
> I have run the init_lapw and run_lapw successfully and got all the
> output files as specified in the Chapter 4 of the user Guide.
> Can some one help me with the exact commands which are executed by these
> scripts for doing all the calculations?
> I will really appreciate if i could get a list of commands and
> parameters which i should run in an empty case directory to get the same
> effect as i do with the init and run scripts. provided that i have the
> case.struct file already there.
> And also i need help with the 'case name' should it be name in a special
> nomenclature ( as a chemical formula) or what ??
> [I am Sorry if my question seems very basic, but i need to figure out
> the low level details of the all wien2k execution stuff]
> many thanks and best regards,
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
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