[Wien] orbital part of magnetic susceptibility

[karima Physique]

Dear Prof. P Blaha and F. Tran

if I understand correctly, for the different parts of the susceptibility, I
can use the induced field of each part and I can use the equation 5.1 of
the userguide
Is this correct?

Le lun. 13 mai 2019 à 22:41, karima Physique <physique.karima at gmail.com> a
écrit :

> Thank you prof. F. Tran for your reply
>
> This document is very important which explains the method to calculate the
> internal field (orbital and dipolar) but I just want to know how to get the
> orbital susceptibility once the hyperfine field is known for spin polarized
> case
>
>
>
>
> Le lun. 13 mai 2019 à 22:22, <tran at theochem.tuwien.ac.at> a écrit :
>
>> Some guidance here:
>>
>> https://www.bc.edu/content/dam/bc1/schools/mcas/physics/pdf/wien2k/Hyperfine_NMR.pdf
>>
>>
>> On Monday 2019-05-13 22:19, karima Physique wrote:
>>
>> >Date: Mon, 13 May 2019 22:19:28
>> >From: karima Physique <physique.karima at gmail.com>
>> >Reply-To: A Mailing list for WIEN2k users <
>> wien at zeus.theochem.tuwien.ac.at>
>> >To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>> >Subject: Re: [Wien] orbital part of magnetic susceptibility
>> >
>> >Dear Prof. P. BLAHA
>> >Thank you very much for your reply
>> >
>> >I want to know why I have to calculate the internal field.
>> > will the orbital susceptibility obtained by a nmr calculation not be
>> well estimated in the magnetic case?
>> >what is the method used to estimate it in the case where the value of
>> the internal field is known?
>> >
>> >Thank you very much
>> >
>> >Le lun. 13 mai 2019 à 07:34, Peter Blaha <pblaha at theochem.tuwien.ac.at>
>> a écrit :
>> >      In a spin-polarized case, you have an internal magnetic moment
>> (field).
>> >      This is usually MUCH larger (eg. in bcc Fe ~ 30 T) than the induced
>> >      field due to an external magnetic field (ppm or %, i.e. 0.1 T for
>> an
>> >      external field of 10 T).
>> >
>> >      To calculate the internal magnetic field, you look at the spin
>> contact
>> >      term (:HFF in scf) and include spin-orbit coupling and use lapwdm
>> to
>> >      calculate orbital and dipolar fields (check out lecture notes on
>> >      hyperfine fields in our workshop notes).
>> >
>> >
>> >      Am 11.05.2019 um 18:15 schrieb karima Physique:
>> >      > Dear Prof. P. Blaha and Wien2k users;
>> >      >
>> >      > 1) how to calculate the orbital part of susceptibility for
>> spinpolarized
>> >      > case using
>> >      > x nmr lapw -mode in1
>> >      > do I have to run spin-up after I calculate the spin-dn and after
>> do the
>> >      > sum.?
>> >      > 2) the found value , does it contain the part of Langevin orbital
>> >      > susceptibility ?
>> >      >
>> >      > Thank you in advance
>> >      >
>> >      > _______________________________________________
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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    WIEN2k: http://www.wien2k.at
>> >      WWW:
>> >
>> http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------
>> >
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>> >
>> >
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>
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