[Wien] How to calculate orbital moment and HFF?

[Stefaan Cottenier]

You did it correctly, but looked at the wrong place for the final 
information.

* run a regular scf-cycle (with spin-orbit)
* execute lapwdm for spin-up, with the same options as you see in :log 
for lapw2 (x lapwdm -up <+other options>)
* finally, look in case.scfdmup where you will find the orbital hff for 
all atoms and orbitals that you requested in case.indmc

Similarly for the dipolar contribution to the hff (with rindex=3 and 
rindex=5).

The label :ORBxxx in case.scf appears only if you do a LDA+U 
calculation, and gives then the same number you could find by lapwdm.

Stefaan


Bin Shao wrote:
> Dear all,
> 
> I am running wien version 9.2 on a machine of type cluster with 
> operating system Centos 5.4, fortran compiler ifort and math libraries 
> intel mkl.
> 
> The purpose of my calculations in to get quantity orbital moment, HFF of 
> spin contribution and orbital contribution. For testing, I use a simple 
> case bcc Fe.
> 
> I have read the ref. Notes about spin-orbit and New notes, 
> Hyperfinefield calculations by P. Novak, Prague and userguider. And I 
> note that in usergudier
> 
> :ORBxx Orbital magnetic moment of atom xx (needs SO calculations and 
> LAPWDM).
> :HFFxx Hyperfine field of atom xx (in kGauss).
> 
> So I did a calculation without SO, then did a calculation with SO (by 
> using initso_lapw) and LAPWDM (manually). Here is the content of my 
> input files:
> 
> Fe.inso
> --------------------------------------------------------------------------------------------------------------
> WFFIL
>  4  1  0                      llmax,ipr,kpot
>  -10.0000   1.50000           emin,emax (output energy window)
>    0.  0.  1.                 direction of magnetization (lattice vectors)
>  0                           number of atoms for which RLO is added
>  1   -4.97      0.0005      atom number,e-lo,de (case.in1), repeat NX times
>  0 0 0 0 0                    number of atoms for which SO is switch 
> off; atoms
> --------------------------------------------------------------------------------------------------------------
> 
> Fe.indm & Fe.indmc
> --------------------------------------------------------------------------------------------------------------
> -9.
> 1
> 1 1 2
> 3 3
> --------------------------------------------------------------------------------------------------------------
> 
> When the calculation finished, I checked the file of Fe.scf, but did not 
> find the :ORBxx. And I did not understand that whether the quantity of 
> HFF from the spin (orbit) contribution can be get by setting RINDEX=3 
> LSINDEX=3 (RINDEX=3 LSINDEX=5).
> 
> Any suggestions will be appriciate. Thank you in advance.
> 
> Best regards,
> 
> -- 
> Bin Shao
> College of Information Technical Science, Nankai University
> 94 Weijin Rd. Nankai Dist. Tianjin 300071, China
> Email: binshao1118 at gmail.com <mailto:binshao1118 at gmail.com>
> 
> 
> ------------------------------------------------------------------------
> 
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-- 
Stefaan Cottenier
Center for Molecular Modeling (CMM)
Ghent University
Technologiepark 903 (2nd floor)
BE-9052 Zwijnaarde
Belgium

http://molmod.Ugent.be
email: Stefaan . Cottenier /at/ UGent . be