[Wien] EFG dependence on magnetic field

[Muhammad Sajjad]

Dear Gavin
Many thanks for your guidance. Actually my system has magnetic (2) and
non-magnetic (3) species. As B_ext. means we are apply magnetic field on
the whole system then why do we need to select natorb = 2 ?
Secondly could you please clarify to me about "adjusting the "direction of
Bext in terms of lattice vectors" line in case.inorb. ". Any example please
or guidance that how to make it.



On Sat, Sep 5, 2015 at 5:18 PM, Gavin Abo <gsabo at crimson.ua.edu> wrote:

> See comments below:
>
> Thank you very much for your prompt response. What I understood is
> 1. run init_lapw
> 2. add case inorb and case.indm files with format as   (I have two
> magnetic ions Co)
>
> ================== case.inorb =====================
>   3  1  0                     nmod, natorb, ipr
> PRATT  1.0                    BROYD/PRATT, mixing
>   1 1 2                       iatom nlorb, lorb
>
>   2 1 2                       iatom nlorb, lorb
>
> 8. Bext 0. 0. 1. direction ==============================================
> ================== case.indm ===================== -9. Emin cutoff energy
> 1 number of atoms for which density matrix is calculated 1 1 2 index of
> 1st atom, number of L's, L1
>
>  2  1  2      index of 1st atom, number of L's, L1
>
> 0 0 r-index, (l,s)index ==============================================
>
>  3. use the command runsp_lapw -p  -orb -cc 0.0001 -ec 0.0001
>
> Am I right?
>
>
> I think your steps look fine, but your inorb and indm files look
> problematic.  You have two iatom lines (natorb of 2) in case.inorb, but you
> only have natorb set for one iatom.  This is likely why you are getting the
> error "forrtl: severe (59): list-directed I/O syntax error, unit 5, file
> /scratch/sajjadm/work/EFG/mfieldBaCoGeO/001B/001B.inorb".  In case.indm,
> you have two "index of x atom" lines, but you have the "number of atoms"
> line set to 1 instead of 2.
>
> It is also noted that the effect of 8 T might be very small [
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11093.html
> ].
>
>
> Can we apply B_ext at some angle say 32 degree with [100]?
>
>
> You should be able to by adjusting the "direction of Bext in terms of
> lattice vectors" line in case.inorb.
>
> _______________________________________________
> 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
>
>


-- 
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20150906/68de7cca/attachment.html>