[Wien] help required

Peter Blaha pblaha at theochem.tuwien.ac.at
Sun Feb 12 21:38:15 CET 2012 

The answer is always yes (but that might not help too much).

Please check previous postings, at least some of them could be helpful 
for you.

Am 09.02.2012 03:45, schrieb arqum hashmi:
> Thanks Prof Blaha and all Users,
> i am very thankful to you for explain this thing. if you give me the
> answer of my two questions. i will be very thankful to you.
> i have two question more
> 1: can we calulate the thin film structure when we cleave it and
> calculate the surface like 102, 110 like this using wien2k.
> 2:can we calculate magnetocrystalline anisotropy(MCA) using wien2k.
>
> Thanks and Regards
> Arqum Hashmi
>
> ------------------------------------------------------------------------
> *From:* Peter Blaha <pblaha at theochem.tuwien.ac.at>
> *To:* A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> *Sent:* Wednesday, February 8, 2012 12:09 PM
> *Subject:* Re: [Wien] help required
>
> No, this matrix is NOT always the identity + a translation.
>
> If you are not familiar with symmetry (eg. cannot understand which
> symmetry operations would transform in Si the two atoms into each
> other), than just forget the AFM option and just run it as
> spin-polarized case.
> Just meke sure that you flip the spins properly in case.inst and then
> after a spin-polarized init use runsp.
>
> Am 08.02.2012 12:48, schrieb arqum hashmi:
>  > Thanks A lot Sir,
>  > it means if i only give translation from one spin up atom to another
>  > spin dn atom in 4th column. it will be fine.
>  > am i correct or not?????????? or is there any other method in wien2k to
>  > calculate AFM configuration.
>  > Thanks and Regards
>  > Arqum Hashmi
>  >
>  > ------------------------------------------------------------------------
>  > *From:* Tomas Kana <kana at seznam.cz <mailto:kana at seznam.cz>>
>  > *To:* A Mailing list for WIEN2k users
> <wien at zeus.theochem.tuwien.ac.at <mailto:wien at zeus.theochem.tuwien.ac.at>>
>  > *Sent:* Wednesday, February 8, 2012 3:08 AM
>  > *Subject:* Re: [Wien] help required
>  >
>  > Dear Arqum Hashmi,
>  > In my opinion, the rotation is usually identity which means a unity
> matirx
>  > and you manily need to determine the translation vector that shifts the
>  > spin-up atoms
>  > to spin-down atoms. Like in BCC Chromium:
>  > 1 0 0 0.5
>  > 0 1 0 0.5
>  > 0 0 1 0.5
>  >
>  > Regards
>  > Tomas K.
>  >
>  > ------------ Původní zpráva ------------
>  > Od: arqum hashmi <arqumhashmi at yahoo.com
> <mailto:arqumhashmi at yahoo.com> <mailto:arqumhashmi at yahoo.com
> <mailto:arqumhashmi at yahoo.com>>>
>  > Předmět: Re: [Wien] help required
>  > Datum: 08.2.2012 11:07:24
>  > ----------------------------------------
>  > Thanks Sir,
>  > but i am asking about that matrices which appears in AFM calculation.
> how i
>  > define that matrices symmetry operation (rotation + translation vector)
>  > which
>  > converts spin up into dn????????????????
>  > what is the method to find the proper symetry operation matrices for any
>  > case?
>  > thanks and regards
>  > Arqum Hashmi
>  >
>  >
>  > ________________________________
>  > From: Ghosh SUDDHASATTWA <ssghosh at igcar.gov.in
> <mailto:ssghosh at igcar.gov.in>
>  > <mailto:ssghosh at igcar.gov.in <mailto:ssghosh at igcar.gov.in>>>
>  > To: 'A Mailing list for WIEN2k users'
> <wien at zeus.theochem.tuwien.ac.at <mailto:wien at zeus.theochem.tuwien.ac.at>
>  > <mailto:wien at zeus.theochem.tuwien.ac.at
> <mailto:wien at zeus.theochem.tuwien.ac.at>>>
>  > Sent: Wednesday, February 8, 2012 6:44 PM
>  > Subject: Re: [Wien] help required
>  >
>  >
>  >
>  > Change the equivalent atoms to inequivalent by changing it
>  > as Cr1 and Cr2 in the supercell struct file. Copy the supercell
> struct file
>  > into the struct file. Then define the spins of atoms in instgen_lapw.
>  >
>  > Cheers
>  >
>  >
>  >
>  > ________________________________
>  >
>  > From:wien-bounces at zeus.theochem.tuwien.ac.at
> <mailto:wien-bounces at zeus.theochem.tuwien.ac.at>
>  > <mailto:wien-bounces at zeus.theochem.tuwien.ac.at
> <mailto:wien-bounces at zeus.theochem.tuwien.ac.at>>
>  > [mailto:wien-bounces at zeus.theochem.tuwien.ac.at
> <mailto:wien-bounces at zeus.theochem.tuwien.ac.at>
>  > <mailto:wien-bounces at zeus.theochem.tuwien.ac.at
> <mailto:wien-bounces at zeus.theochem.tuwien.ac.at>>] On Behalf Of arqum hashmi
>  > Sent: Wednesday, February 08, 2012
>  > 12:16 PM
>  > To: A Mailing list for WIEN2k users
>  > Subject: [ Wien ]
>  > help required
>  >
>  > Dear users
>  > i am new user of wien2k.i want to calculate AFM calculation.i read
> already
>  > about BCC Cr but that is very simple case. But i dn't know how to
> find the
>  > proper symetry operation matrices for any case?
>  > My structure
>  > is Rohmbohedral and when i made supercell now it is hexagonal then now
>  > how can
>  > i give proper symmetry operation which converts spin up into dn????
>  > Please guide me about this or tell me about any literature which explains
>  > symmetry
>  > operation (rotation + translation vector) which transforms the spin-up
>  > into the
>  > spin-dn atom.
>  > i will be
>  > very thankful to you.
>  > Best Regards
>  > Arqum
>  > Hashmi
>  >
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> --
> Peter Blaha
> Inst.Materials Chemistry
> TU Vienna
> Getreidemarkt 9
> A-1060 Vienna
> Austria
> +43-1-5880115671
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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671

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