[Wien] orb moment

[Bhagawan Sahu]

Dear Prof. Blaha

thanx,

It is an fcc supercell with one Pt atom in it,only one k-point.

I will follow the steps you suggested and let you know.

regards
sahu
 
On Thu, 30 Jun 2005, Peter Blaha wrote:

> Of course any so-calculations for a spinpolarized case without  "initso" will
> (most likely) be wrong.
> 
> The sequence must be:
> 
> runsp
> save_lapw ...
> initso  (with spin-pol case and "accept" struct file)
> runsp -so
> 
> In many cases initso will reduce the symmetry (may even split some 
> equivalent atoms and make them non-equivalent). Please be aware that
> most likely there is a small bug in symmetso which may produce inconsistent
> symmetry and lapwdm stops (but NOT with an error in atpar that it cannot
> read the vectorso files !!!). The next release will have fixed this problem,
> and as far as I know it concerns mainly hexagonal (non-orthogonal lattices)
> with magnetization along x or y.
> 
> 
> > without initso in initialization procedure, the gga.outputdmup is 
> > incomplete:
> > 
> > Spin-polarized + s-o calculation, M||  0.000  0.000  1.000
> >   alpha test   1.57079632679490        1.57079632679490
> >    1.57079632679490
> >   alpha test   1.57079632679490        1.57079632679490
> >    1.57079632679490
> >    0.0   0.0 angle (M,z), angle (M,x) deg
> >  SYMMETRY OPERATIONS IN SPIN COORD. SYSTEM
> > 
> >  symm. operation            2  so-det=   0.00000000000000D+000
> > 
> > the execution stops without any error.
> > 
> > And with initso used in the intializatino procedure,
> > gga.outputdmup file is again incomplete,
> > 
> > Spin-polarized + s-o calculation, M||  0.000  0.000  1.000
> >   alpha test   1.57079632679490        1.57079632679490
> >    1.57079632679490
> >   alpha test   1.57079632679490        1.57079632679490
> >    1.57079632679490
> >    0.0   0.0 angle (M,z), angle (M,x) deg
> >  SYMMETRY OPERATIONS IN SPIN COORD. SYSTEM
> > 
> >  WEIGHTS READ
> > 
> >  ********************************************
> > :JATOM=  1
> >  REL= T
> >  ATPAR for spin up
> > 
> > but stops with an error,
> > 
> > Input/Output Error 153: Input file ended
> > 
> >    In Procedure: atpar
> >         At Line: 45
> > 
> >       Statement: Unformatted READ
> >            Unit: 9
> >    Connected To: /tmp/gga.vectorsoup
> >            Form: Unformatted
> >          Access: Sequential
> > Records Read   : 0
> > Records Written: 0
> > 
> > End of diagnostics
> > 
> > 0.000u 0.020s 0:00.02 100.0%    0+0k 0+0io 139pf
> > ____________________________________
> > 
> > sahu
> > 
> > Date: Wed, 29 Jun 2005 10:02:46 +0200 (CEST)
> > From: Peter Blaha <pblaha at theochem.tuwien.ac.at>
> > Reply-To: A Mailing list for WIEN2k users
> >     <wien at zeus.theochem.tuwien.ac.at>
> > To: A Mailing list for WIEN2k users
> >     <wien at zeus.theochem.tuwien.ac.at>
> > Subject: Re: [Wien] orb moment
> > 
> > Try RINDEX=0 and LSINDEX=0.If lapwdm still fails, it could be due to an 
> > inconsistency of
> > symmetso and
> > lapwdm (in particular for hexagonal system with moment in
> > (100) direction.
> > We are working on this problem.
> > 
> > 
> > > > 
> > > > _______________________________________________
> > > > 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/
> > > --------------------------------------------------------------------------
> > > _______________________________________________
> > > Wien mailing list
> > > Wien at zeus.theochem.tuwien.ac.at
> > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > > 
> > 
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
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> > 
> 
> 
>                                       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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>