[Wien] Wien 2K Startup

Stefaan Cottenier 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 lapw0
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.


>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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