[Wien] orb moment

[Peter Blaha]

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.
> 
> 
> > > 
> > > _______________________________________________
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> > > 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/
> > --------------------------------------------------------------------------
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
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> > 
> 
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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/
--------------------------------------------------------------------------