[Wien] Heusler alloy in presence of external magnetic field

[Fecher, Gerhard]

Nota bene: an vacuum induction field of approximately 0.23 T will give about 10^-6 Ry/mu_B (1 microRydberg per Bohr magneton)

My guess is, at 0.1 T nothing in the calculation will change at all and from experience I can tell that this is true.
 I am not even sure whether this is enough to force a -- say metastable --  "spin polarized" solution when starting from  non-polarized densities.

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha [pblaha at theochem.tuwien.ac.at]
Gesendet: Freitag, 6. November 2015 08:41
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Heusler alloy in presence of external magnetic field

>                      We were trying to simulate the properties of a
> Heusler alloy in presence of external magnetic field. Consequently, we
> have edited the input file case.inorb as shown below:
>
>   3  2  0                     nmod, natorb, ipr
> PRATT  1.0                    BROYD/PRATT, mixing
>    1 1 2                          iatom nlorb, lorb
>    2 1 2                          iatom nlorb, lorb
>    0.1.                             Bext in T

"0.1."    is not a valid number (the program does not know what to do
with the 2 dots.)

PS: I'd recommend a much larger field. And be aware that the action
acting on the orbital moment is only a crude onsite-approximation.



>    0. 0. 1.                         direction of Bext in terms of


> lattice vectors
>
> However, after first cycle an error appeared as fllows;
>
> forrtl: severe (59): list-directed I/O syntax error, unit 5, file
> /home/akdas/Srimanta/CFG_mag/CFG_mag.inorb
> Image              PC                Routine            Line        Source
> orb                00000000004403FA  Unknown               Unknown  Unknown
> orb                000000000043DFF7  Unknown               Unknown  Unknown
> orb                000000000040D590  init_                     188  init.f
> orb                0000000000403A81  MAIN__                    103  main.f
> orb                00000000004031F6  Unknown               Unknown  Unknown
> libc.so.6          0000003E0FC1ED1D  Unknown               Unknown  Unknown
> orb                00000000004030E9  Unknown               Unknown  Unknown
>
>  >   stop error
>
> We guess there is some problem in our provided format of the input file!
>


--

                                       P.Blaha
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