Dear Peter & Gerhard,

                 Thank you for your replies. We have edited the .inorb file
accordingly & the simulation is now running smoothly. Yes, we have a plan
to increase Bext in steps and to observe its effect on density of states.

Thank you once again.

with regards,

On Fri, Nov 6, 2015 at 2:18 PM, Fecher, Gerhard <fec...@uni-mainz.de> wrote:

> 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-boun...@zeus.theochem.tuwien.ac.at [
> wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Peter Blaha [
> pbl...@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
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
> --------------------------------------------------------------------------
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-- 
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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