[Wien] symmetry in case. struct file

[Jianfeng Zhu]

Thank you very much. It works:)

Peter

----- Original Message -----
From: Hong Jiang <jiang at fhi-berlin.mpg.de>
Date: Monday, January 7, 2008 3:01 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,
> 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
> 
> _______________________________________________
> Wien mailing list
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> 
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