[Wien] lapwdm

[Bin Shao]

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
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