[Wien] ERROR: negative position in rstruc. Please report

[Yundi Quan]

Dear Dr. Blaha,
I did what you told me to do. But it did not work. Thanks a lot. (I also
typed "make" and "cp symmetry".


Yundi

On Tue, Sep 13, 2011 at 6:42 AM, Ghosh SUDDHASATTWA <ssghosh at igcar.gov.in>wrote:

> Dear Dr.Blaha,
> Thanks for the mail.
> Do I have to make and compile SRC_symmetry again
>
> Suddhasattwa
>
>
> -----Original Message-----
> From: wien-bounces at zeus.theochem.tuwien.ac.at
> [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha
> Sent: Tuesday, September 13, 2011 6:53 PM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] ERROR: negative position in rstruc. Please report
>
> You can use the attached rstruct.f and put it into SRC_symmetry.
>
> Am 13.09.2011 05:24, schrieb Ghosh SUDDHASATTWA:
> > Dear Wien2k users,
> >
> > I have initialized the following structure with P1 symmetry through w2web
> >
> > 7.952767 7.952767 14.226180 116.561470 116.561470 53.132707
> >
> > Fe 0.729167 0.395833 0.937500
> >
> > Fe 0.395833 0.729167 0.937500
> >
> > Fe 0.875000 0.875000 0.125000
> >
> > Co 0.604167 0.270833 0.062500
> >
> > Fe 0.270833 0.604167 0.062500
> >
> > Fe 0.750000 0.750000 0.250000
> >
> > Fe 0.479167 0.145833 0.187500
> >
> > Fe 0.145833 0.479167 0.187500
> >
> > Fe 0.625000 0.625000 0.375000
> >
> > Fe 0.354167 0.020833 0.312500
> >
> > Co 0.020833 0.354167 0.312500
> >
> > Fe 0.500000 0.500000 0.500000
> >
> > Fe 0.854167 0.520833 0.812500
> >
> > Co 0.520833 0.854167 0.812500
> >
> > Fe 1.000000 1.000000 1.000000
> >
> > Co 0.229167 0.895833 0.437500
> >
> > Co 0.895833 0.229167 0.437500
> >
> > Fe 0.375000 0.375000 0.625000
> >
> > Fe 0.104167 0.770833 0.562500
> >
> > Co 0.770833 0.104167 0.562500
> >
> > Fe 0.250000 0.250000 0.750000
> >
> > Co 0.979167 0.645833 0.687500
> >
> > Co 0.645833 0.979167 0.687500
> >
> > Fe 0.125000 0.125000 0.875000
> >
> > However, during x symmetry, the following message comes
> >
> > Alpha(3) lt 89.8 rset to 90.1
> >
> > ERROR: negative position in rstruc. Please report
> >
> > Can anybody suggest how to resolve the issue
> >
> > Thanks
> >
> > Suddhasattwa
> >
> >
> >
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
> --
>
>                                       P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at    WWW:
> http://info.tuwien.ac.at/theochem/
> --------------------------------------------------------------------------
>
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