[Wien] EFG dependence on magnetic field

[Muhammad Sajjad]

Dear Gavin
Thank you very much for your prompt response. What I understood is
1. run init_lapw
2. add case inorb and case.indm files with format as   (I have two magnetic
ions Co)

================== case.inorb =====================
  3  1  0                     nmod, natorb, ipr
PRATT  1.0                    BROYD/PRATT, mixing
  1 1 2                       iatom nlorb, lorb

  2 1 2                       iatom nlorb, lorb

8. Bext 0. 0. 1. direction ==============================================
================== case.indm ===================== -9. Emin cutoff energy 1
number of atoms for which density matrix is calculated 1 1 2 index of 1st
atom, number of L's, L1

 2  1  2      index of 1st atom, number of L's, L1

0 0 r-index, (l,s)index ==============================================

 3. use the command runsp_lapw -p  -orb -cc 0.0001 -ec 0.0001

Am I right?

Can we apply B_ext at some angle say 32 degree with [100]?



On Fri, Sep 4, 2015 at 12:27 AM, Gavin Abo <gsabo at crimson.ua.edu> wrote:

> To apply external magnetic field Bext inside atomic sphere [1-3] and
> control its direction, see the section "Input for interaction with Bext
> (nmod=3)" on page 113 in section "7.3.3 Input" of the WIEN2k 14.2
> usersguide [4].
>
> [1]
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg01508.html
> [2]
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09205.html
> [3]
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09002.html
> [4] http://www.wien2k.at/reg_user/textbooks/usersguide.pdf
>
> P.S. The image in your email that I received was broken (missing).
>
> On 9/3/2015 2:06 PM, Muhammad Sajjad wrote:
>
>> Dear user
>> I am interested to check how electric field gradient behaves when
>> external magnetic field is applied. My question is how can we apply
>> magnetic field in wien2k? I remember in soc calculation my choose some
>> magnetisation direction in case.inrob file. Is it magnetic field or what?
>> Can we apply magnetic field at some angle say H is making an angle of 32
>> degree with (100) axis as showmen below?
>>
>> Thank you
>> M. Sajjad
>> KAUST, KSA.
>>
>>
>> --
>> Kind Regards
>> Muhammad Sajjad
>> Post Doctoral Fellow
>> KAUST, KSA.
>>
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-- 
Kind Regards
Muhammad Sajjad
Post Doctoral Fellow
KAUST, KSA.
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