[Wien] How to do fixed magnetic moment calculations?

[Peter Blaha]

I very much doubt that you got the "same" bands, probably you got "very 
similar" ones.

Anyway, runfsm uses 2 different fermi-energies for up and dn and you 
should plug in these two fermi energies into case.insp if you want to 
see the "enhanced splitting".

On 03/07/2014 08:19 AM, Peram sreenivasa reddy wrote:
> Dear Prof. Peter Blaha,
>
> I initiated the calculations in magnetic case.
>
> After initiating the calculations i gave run command as "runfsm_lapw -m
> 1.95 -ec 0.000001".
>
> In my case.scf file i got the magnetic moment value as 1.95 bohr
> magneton as i was gaven in the run command.
>
> After this step i continued for band like as follows
>
> x lapw1 -band -up
>
> x lapw1 -band -dn
>
> x irrep -up
>
> x irrep -dn
>
> x spaghetti -up
>
> x spaghetti -dn
>
> I got the same band results as previous one with run command "runsp_lapw
> -ec 0.000001".
>
> How can i proceed further?
>
> Thank you in advance .
>
>
>
> On Thu, Mar 6, 2014 at 10:11 AM, Peram sreenivasa reddy
> <peramsreenivas at gmail.com <mailto:peramsreenivas at gmail.com>> wrote:
>
>     Dear Peter Blaha,
>
>     Thank you very much for your replay. I will get back to you with my
>     results after using this command.
>
>     Thanking you ..
>
>
>
>     On Wed, Mar 5, 2014 at 11:59 AM, Peter Blaha
>     <pblaha at theochem.tuwien.ac.at <mailto:pblaha at theochem.tuwien.ac.at>>
>     wrote:
>
>         runfsm -m XX
>
>         Am 05.03.2014 06:56, schrieb Peram sreenivasa reddy:
>
>             Dear Users,
>                                I want to fix the magnetic moment to my
>             system. How to do these fixed magnetic moment calculations?.
>
>             Thank you very much in advance.
>
>
>
>
>
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>         --
>         ------------------------------__-----------
>         Peter Blaha
>         Inst. Materials Chemistry, TU Vienna
>         Getreidemarkt 9, A-1060 Vienna, Austria
>         Tel: +43-1-5880115671
>         Fax: +43-1-5880115698
>         email: pblaha at theochem.tuwien.ac.at
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-- 

                                       P.Blaha
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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: 
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