[Wien] symmetry in case. struct file

[Hong Jiang]

Hi Peter,
I guess your problem is probably caused by that the case name differs 
from the name of the working directory. 
For many shell scripts used for running wien2k,  it is assumed that the 
case name is identical to the working directory name.
But the master script,  x_lapw,  does allow the two being different by 
using the command line option -f <case name>.
Personally I hope this option will be provided for all scripts so that 
we can freely choose the case name (or directory name).

In many cases, one can use the automatically generated case.inst by 
init_lapw, so that one only need case.struct to start init_lapw

    Hong

Jianfeng Zhu wrote:
> Thank you for the information. But when I run "init_lapw", it says 
> "the next step is setrmt" and the initiation just doesn't start 
> automatically. After I set the rmt using the "setrmt_lapw case" and 
> try to run "x nn", it says error. What's maybe the reason for this if 
> the case.struct file is ok? Dumb question: we only need case.struct 
> and case.inst to start a calculation, right?  
>
> Peter
>
> ----- Original Message -----
> From: Hong Jiang <jiang at fhi-berlin.mpg.de>
> Date: Monday, January 7, 2008 2:27 pm
> Subject: Re: [Wien] symmetry in case. struct file
> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>
> > Hi Peter,
> > This is not a problem at all. Once you run init_lapw, it will
> > generate
> > appropriate symmetry operations.
> > I think the reason for what you mentioned is that the main aim
> > of
> > cif2struct is to read correctly the lattice constants and site
> > coordinates.
> >  
> > Best,
> >   Hong
> >
> > Jianfeng Zhu wrote:
> > > Hi there,
> > > 
> > > After I constructed case.struct file from crystal data
> > case.cif file,
> > > it always says that "0 SYMMETRY OPERATIONS" at the end no
> > matter what
> > > space group it is. Is this right? If not, how to find out what
> > the
> > > symmetry operations are? Please help me out. Thank you.
> > > 
> > > Peter
> > > ---------------------------------------------------------------
> > ---------
> > >
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> > >  
> >
> >
> > --
> > -----------------------------------------------------------------
> > --------
> >  Dr Hong Jiang
> >  Theory
> > Department               + Phone: ++49-30-8413 4833      
> >  Fritz-Haber-Institut der MPG    + Fax: ++49-
> > 30-8413 4701
> >  Faradayweg 4-
> > 6                  + E-mail: jiang at fhi-Berlin.mpg.de
> >  D-14195
> > Berlin,German           + Homepage: w3.rz-berlin.mpg.de/~jiang
> >
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-- 
-------------------------------------------------------------------------
 Dr Hong Jiang
 Theory Department               + Phone: ++49-30-8413 4833       
 Fritz-Haber-Institut der MPG    + Fax: ++49-30-8413 4701 
 Faradayweg 4-6                  + E-mail: jiang at fhi-Berlin.mpg.de
 D-14195 Berlin,German           + Homepage: w3.rz-berlin.mpg.de/~jiang