[Wien] Reg: orbital magnetic moment

[Md. Fhokrul Islam]

Hi,

    Do the following steps and it will work:

Step 1: Add case.indmc file. Here is a sample for calculating orbital moments for
           two atoms. For the 1st atom it will calculate moment of d orbital and for
           the 2nd atom it will calculate moments of p and d orbitals.

case.indmc

-9.                 Emin cutoff energy

 2                  number of atoms for which density matrix is calculated

 1   1   2        index of 1st atom, number of L's, L1
 2   2   1  2    index of 2nd atom, number of L's, L1

 1   3             r-index, (l,s)index
 


Step 2: Do scf calculations with spin-orbit
             
          runsp_lapw -so

Step 2: After SO calculation is converged do 
     
          x lapwdm -c -so -up

The result will be in case.scfdmup

          
Best,
Fhokrul




> Date: Fri, 29 Jul 2011 13:05:36 +0530
> From: swetarekharam at gmail.com
> To: wien-request at zeus.theochem.tuwien.ac.at; wien at zeus.theochem.tuwien.ac.at
> Subject: [Wien] Reg: orbital magnetic moment
> 
> Dear  User
> 
> 
>   I am using WIEN2k and I got some error. I am trying to calculate the
> orbital magnetic moment and for that I am
>       using the command to run the calculation with Spin orbit coupling like
>       runsp_lapw -so -dm
>       But after executing this command I am getting the error
>       stop error: the required input file case.indmc for the next step could
>       not be found
>        please give suggestion in this regards
>       --
> 
> -- 
> Swetarekha Ram,
> Research Scholar,
> Dept. of Physics,
> IIT Hyderabad.
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 		 	   		  
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110729/02f38518/attachment.htm>