[Wien] orb moment

[Bhagawan Sahu]

Dear Prof. Blaha,

thanx

with RINDEX=0, LSINDEX=0,  I am getting the same behavior ie 

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
>