[Wien] lapwdm

[Bin Shao]

x lapwdm -up -p -so -c (add atom A to case.indmc)
x lapwdm -dn -p -so -c

On Wed, Oct 26, 2011 at 9:55 PM, Bin Shao <binshao1118 at gmail.com> wrote:

> Dear Stefaan,
>
> Thank you for your replying.
>
> Actually, I intend to calculate the magnetic anisotropy energy (mae) with
> force theorem, so I need to do non-scf soc calculation after the scf
> non-soc. At the same time, the LDA+U is needed for the system, but U is not
> applied to atom A. As a result, I did not include atom A in case.indmc at
> the scf-calculation step. However, at the nos-scf soc step, the orbital
> moment of atom A is also what I want.
>
> so my step is
>
> scf-calculation with LDA+U
> x lapwso -up -p -orb -c
> x lapw2 -up -p -so -c
> x lapw2 -dn -p -so -c
> x lapwdm -up -p -so -c
> x lapwdm -dn -p -so -c
>
> Am I right?
>
> Best,
>
> Bin
>
>
> On Wed, Oct 26, 2011 at 9:00 PM, Stefaan Cottenier <
> Stefaan.Cottenier at ugent.be> wrote:
>
>>
>>  I intend to calculate the orbital moment of A atom in my system with
>>> LDA+U and spin-orbital coupling. First, I did a scf calculation with
>>> LDA+U, then I did a nos-scf calculation with soc. As the UG said that
>>> the orbital moment will be automatic printed in the case.scfdmup/dn. But
>>> I forgot to include A atom which I care about in case.indm. To get the
>>> orbital moment of A atom, I ran lapwdm -up/dn -so with the new input
>>> files case.indm. It seems the program only update the case.scfdmup. My
>>> question is whether the orbital moment of A in the new case.scfdmup is
>>> what I need. If not, which file?
>>>
>>
>> Indeed, case.scfdmup is the place to look. However, do you have a specific
>> reason why to do a non-selfconsistent spin-orbit calculation? If not, do it
>> selfconsistently (and use case.indmc and x lapwdm -c -up -so instead).
>>
>> Stefaan
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>>
>
>
>
> --
> Bin Shao, Ph.D. Candidate
> College of Information Technical Science, Nankai University
> 94 Weijin Rd. Nankai Dist. Tianjin 300071, China
> Email: bshao at mail.nankai.edu.cn
>
>


-- 
Bin Shao, Ph.D. Candidate
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: bshao at mail.nankai.edu.cn
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