[Wien] Wien 2K Startup
Stefaan.Cottenier at fys.kuleuven.be
Mon Nov 27 16:28:31 CET 2006
1) Have a look at the :log file. Here you see all the commands that have
been used, with their options. By putting on the command line commands like
x lapw1 -up
x lapw1 -dn
you go through the cycle. Note, however, that fily copying and renaming
is not documented here (you will have to go into the run*_lapw script to
find it out). Inspection of case.dayfile will be useful as well,
especially if you put the debug flag in run*_lapw high. Also, this 'x'
command is itself a script (x_lapw), that translates the options into a
file with extension *.def, which is then read by the actual command
(e.g.: lapw0 lapw0.def). I don't think we can give more general
guidelines than this.
2) Name of directory: whatever you want, but directory name should be
the same as what comes before '.struct' in the structure file name.
>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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