[Wien] How to do fixed magnetic moment calculations?

[Peram sreenivasa reddy]

Dear Prof. Peter Blaha,

          Thank you very much for your replay and suggestion.

  Your doubt is correct. I got the exact similar ones.

I will change the case.insp file and i will get back to you once i got the
result.

Thanking you.



On Fri, Mar 7, 2014 at 9:28 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at>wrote:

> 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.
>>
>>
>>
>>
>>
>>             _________________________________________________
>>             Wien mailing list
>>             Wien at zeus.theochem.tuwien.ac.__at
>>             <mailto:Wien at zeus.theochem.tuwien.ac.at>
>>             http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien
>>
>>             <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
>>             <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.
>> at/index.html>
>>
>>
>>         --
>>         ------------------------------__-----------
>>
>>         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
>>         <mailto:pblaha at theochem.tuwien.ac.at>
>>         ------------------------------__-----------
>>         _________________________________________________
>>         Wien mailing list
>>         Wien at zeus.theochem.tuwien.ac.__at
>>         <mailto:Wien at zeus.theochem.tuwien.ac.at>
>>         http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien
>>
>>         <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
>>         <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.
>> at/index.html>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>> _______________________________________________
>> 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 at zeus.theochem.tuwien.ac.at/index.html
>>
>>
> --
>
>                                       P.Blaha
> --------------------------------------------------------------------------
> 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: http://info.tuwien.ac.at/
> theochem/
> --------------------------------------------------------------------------
>
> _______________________________________________
> 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 at zeus.theochem.tuwien.ac.at/index.html
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20140309/52f15a2a/attachment.htm>