[Wien] orbital moment and LDA+U

[Bin Shao]

Dear Peter Blaha,

Thank you for your reply.

If I want to do a calculation using LDA+U+SO to get HFF, how to set the
values of RINDEX and LSINDEX, thank you in advance.

On Mon, Jun 14, 2010 at 1:06 PM, Peter Blaha
wrote:

> Now I want to calculate the orbital moment of Fe atom and I have some
>> problems:
>>
> Yes, you need to include SO to get the orbital moment.
>
>
>
>> 1 Should I do the calculation with SOC if I want to calculate the orbital
>> moment? Or just set the RINDEX=1LSINDEX=3 in the case.indm and add -dm in
>> the runsp command.
>> 2 Since I need use LDA+U and set RINDEX=0LSINDEX=0 in case.indm to get a
>> correct result, how can I set the RINDEX=1LSINDEX=3 in the case.indm to get
>> the orbital moment?
>>
>
> When using SO + LDA+U the orbital moment will be automatically printed
> (with the default RINDEX=0LSINDEX=0).
>
>
>  3 In the notes about spin-orbit, I found "s-o non-scf" and how can I
>> achieve this?
>>
>
> runsp -orb -so -i 1
> --
> -
> Peter Blaha
> Inst. Materials Chemistry, TU Vienna
> Getreidemarkt 9, A-1060 Vienna, Austria
> Tel: +43-1-5880115671
> Fax: +43-1-5880115698
> email: pblaha at theochem.tuwien.ac.at
> -
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>



-- 
Bin Shao
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: binshao1118 at gmail.com
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[Wien] orbital moment and LDA+U

[Peter Blaha]

AFTER the scf-cycle (runsp -orb -so) you change case.indmc as indicated 
in the UG and run
 x lapwdm -so -up
twice with the inputs for orbital and dipolar HFF.


Am 15.06.2010 03:08, schrieb Bin Shao:
> Dear Peter Blaha,
>
> Thank you for your reply.
>
> If I want to do a calculation using LDA+U+SO to get HFF, how to set the
> values of RINDEX and LSINDEX, thank you in advance.
>
> On Mon, Jun 14, 2010 at 1:06 PM, Peter Blaha
> mailto:pblaha at theochem.tuwien.ac.at>> 
> wrote:
>
> Now I want to calculate the orbital moment of Fe atom and I have
> some problems:
>
> Yes, you need to include SO to get the orbital moment.
>
>
>
> 1 Should I do the calculation with SOC if I want to calculate
> the orbital moment? Or just set the RINDEX=1LSINDEX=3 in the
> case.indm and add -dm in the runsp command.
> 2 Since I need use LDA+U and set RINDEX=0LSINDEX=0 in case.indm
> to get a correct result, how can I set the RINDEX=1LSINDEX=3 in
> the case.indm to get the orbital moment?
>
>
> When using SO + LDA+U the orbital moment will be automatically printed
> (with the default RINDEX=0LSINDEX=0).
>
>
> 3 In the notes about spin-orbit, I found "s-o non-scf" and how
> can I achieve this?
>
>
> runsp -orb -so -i 1
> --
> -
> Peter Blaha
> Inst. Materials Chemistry, TU Vienna
> Getreidemarkt 9, A-1060 Vienna, Austria
> Tel: +43-1-5880115671
> Fax: +43-1-5880115698
> email: pblaha at theochem.tuwien.ac.at
> 
> -
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at  zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>
>
> --
> Bin Shao
> College of Information Technical Science, Nankai University
> 94 Weijin Rd. Nankai Dist. Tianjin 300071, China
> Email: binshao1118 at gmail.com 
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
Peter Blaha
Inst.Materialchemie, TU Wien
Getreidemarkt 9
A-1060 Vienna
Austria

[Wien] orbital moment and LDA+U

[Bin Shao]

Dear wien2k users,

I am running wien version 9.2 on a machine of type cluster with operating
system Centos 5.4, fortran compiler ifort and math libraries intel mkl.

The purpose of my calculations in to get the magnetic property of Fe doped
Zn. I generate the structure of FeZn35 by using the lattice parameter of
pure Zn and making a supercell of 2x2x2, then substitutes a Zn atom with Fe
atom. I use the exchange correlation of PBE-GGA and klist 11x11x11. The DOS
of d-electron of Zn atom shows that the peak is 7.5 eV below the fermi
energy, but the experimental result is about 10 eV below fermi energy. So I
use LDA+U and U = 0.5 Ry and the peak of d-electon move to -10 eV.

Now I want to calculate the orbital moment of Fe atom and I have some
problems:

1 Should I do the calculation with SOC if I want to calculate the orbital
moment? Or just set the RINDEX=1LSINDEX=3 in the case.indm and add -dm in
the runsp command.
2 Since I need use LDA+U and set RINDEX=0LSINDEX=0 in case.indm to get a
correct result, how can I set the RINDEX=1LSINDEX=3 in the case.indm to get
the orbital moment?
3 In the notes about spin-orbit, I found "s-o non-scf" and how can I achieve
this?

Any suggestions will be appriciate and thank you in advance!

Best regards,

--
Bin Shao
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: binshao1118 at gmail.com
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[Wien] orbital moment and LDA+U

[Peter Blaha]

> Now I want to calculate the orbital moment of Fe atom and I have some 
> problems:
Yes, you need to include SO to get the orbital moment.

> 
> 1 Should I do the calculation with SOC if I want to calculate the 
> orbital moment? Or just set the RINDEX=1LSINDEX=3 in the case.indm and 
> add -dm in the runsp command.
> 2 Since I need use LDA+U and set RINDEX=0LSINDEX=0 in case.indm to get a 
> correct result, how can I set the RINDEX=1LSINDEX=3 in the case.indm to 
> get the orbital moment?

When using SO + LDA+U the orbital moment will be automatically printed
(with the default RINDEX=0LSINDEX=0).

> 3 In the notes about spin-orbit, I found "s-o non-scf" and how can I 
> achieve this?

runsp -orb -so -i 1
-- 
-
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-