[Wien] Problem with SO calculation + ORB(nmod=2)

[Peter Blaha]

You should do the scf-calculation using case.indmc with "0 0" in the 
last line.

With your input you can only run after the scf cycle

x lapwdm -so -up -p

can look into the corresponding outputdm* file.


On 06/10/2014 06:02 PM, Francisco Garcia wrote:
> Hello,
>
>
> After running an SO calculation, I am tried to compute the orbital moments using runsp_lapw -p -so -orb -i 100 -cc 0.0001 and the inputs below. Unfortunately, grep :ORB *scf yielded no output. Thanks for your help.
>
> case.indmc:
>
> -9.           Emin cutoff energy
>   3            number of atoms for which density matrix is calculated
>   1  1  3      index of 1st atom, number of L's, L1
>   2  1  3      dtto for 2nd atom, repeat NATOM times
>
>   3   1  3      dtto for 2nd atom, repeat NATOM times
>   1 3          r-index, (l,s)index
>
>
>
>
>
> case.inorb
>
> 2 3 0 nmod, natorb, ipr
> PRATT, 1.0 mixmod, amix
> 1 1 3 iatom nlorb, lorb
> 2 1 3 iatom nlorb, lorb
> 3 1 3 iatom nlorb, lorb
> 0 nmodop
> 1 Ncalc
> 1 Ncalc
> 1 Ncalc
> 0. 0. 1. direction of M in terms of lattice vectors
>
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: 
http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------