[Wien] spin-orbit in L2,3 (or M4,5) ELNES calculations

[Hajar Nejati]

Dear WIEN2k developers, 
Could anyone please explain to me the role of spin-orbit in L2,3 (or M4,5) 
ELNES calculations? In particular, suppose I am trying to get L2,3 ELNES of 
non-magnetic compounds.Does ELNES know about spin-orbit coupling and L2 vs. L3? 
In other words, how 
can I get the correct L2,3 ELNES of a compound (for example, L2,3 of Ti in TiC) 
with wien2k code?
If I say true,1. initializing with changing the occupation number of 2p1/2 in 
case.inc.2. running a spin-orbit scf (run_lapw -so -ec 0.0001 -p)3. telnes3 
program in tasks section.4. repeating above statements for 2p3/25. sum up the 
L2 and L3 spectra results
Many thanks in advance for your help,

Hajar___
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Re: [Wien] Need help ; LDA+U for Ge

[Peter Blaha]

It does NOT make sense to apply U to delocalized Ge s and p states.

Some people have used it for the low lying Ge 3d states, but I doubt 
that this is the proper way to do a calculation.


Am 08.01.2016 um 16:29 schrieb Yongbeom Cho:

Hi, all

I have some questions about the orbital dependent potential.

To optimize Ge’s volume, I’ve heard that LDA+U needs to be applied.

So I want to set the input file “.inorb”

I had put the values that are related with orbital into the input file
“.inorb”.

I know that peripheral electrons in Ge are at 4st shall. (n=4)

So 4s and 4p are considered to be applied.

1 2 0 1 ; natom nlorb lorb

0.xxx 0 ; U J

And now, the energy U_eff is the problem

I had read the “*Notes about constraint LDA calculations to determine U
by**G. Madsen and P. Novak.”*

But.. unfortunately I couldn’t understand it.

How can I easily get the value of U for Ge on orbital dependent potential?

If any further information is needed, please let me know. Thanks in advance!



Best regards,
Yongbeom Cho.



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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: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
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Re: [Wien] A question about the Rkm

[Peter Blaha]

I do not know many compounds, for which an RMT=1.2 bohr for H makes any 
sense (maybe LiH). Use setrmt and follow the suggestion. Usually, H 
spheres of CH or OH bonds should be less than 0.6 bohr. Experimental 
H-position are often very unreliable.


How many k-points ? Often 1 k-point is enough for 50+ atoms (at least at 
the beginning), in particular when you ahve an insulator.


Otherwise, follow the suggestions of L.Marks about parallelization.

Am 08.01.2016 um 07:28 schrieb Hu, Wenhao:

Hi, all:

I have some confusions on the Rkm in calculations with 50+ atoms. In my wien2k, 
the NATMAX and NUME are set to 15000 and 1700. With the highest NE and NAT, the 
Rkmax can only be as large as 2.05, which is much lower than the suggested 
value in FAQ page of WIEN2K (the smallest atom in my case is a H atom with 
radius of 1.2). By checking the :RKM flag in case.scf, I have the following 
information:

:RKM  : MATRIX SIZE 11292LOs: 979  RKM= 2.05  WEIGHT= 1.00  PGR:

With such a matrix size, the single cycle can take as long as two and half 
hours. Although I can increase the NATMAX and NUME to raise Rkmax, the 
calculation will be way slower, which will make the optimization calculation 
almost impossible. Before making convergence test on Rkmax, can anyone tell me 
whether such a Rkmax is a reasonable value?

If any further information is needed, please let me know. Thanks in advance.

Best,
Wenhao
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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: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
--
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[Wien] spin-orbit in L2,3 (or M4,5) ELNES calculations

[Hajar Nejati]

Dear WIEN2k developers, 
Could anyone please explain to me the role of spin-orbit in L2,3 (or M4,5) 
ELNES calculations? In particular, suppose I am trying to get L2,3 ELNES of 
non-magnetic compounds.Does ELNES know about spin-orbit coupling and L2 vs. L3? 
In other words, how 
can I get the correct L2,3 ELNES of a compound (for example, L2,3 of Ti in TiC) 
with wien2k code?
If I say true,1. initializing with changing the occupation number of 2p1/2 in 
case.inc.2. running a spin-orbit scf (run_lapw -so -ec 0.0001 -p)3. telnes3 
program in tasks section.4. repeating above statements for 2p3/25. sum up the 
L2 and L3 spectra results
Many thanks in advance for your help,

Hajar___
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Re: [Wien] A question about the Rkm

[Laurence Marks]

A RKMAX (the RKM value in case.scf) of 2.05 is too small for a minimum RMT
of 1.2, the results of the calculation will be very poor. I estimate that
you need a value of at least 5, which will mean a much larger matrix size
and a longer calculation.

You need to use a more powerful computer or (better) a cluster. I will
estimate that something like 64 cores will give you a fairly fast result.
If all you have is a single core computer either give up on the calculation
or increase NATMAX & NUME and (if you have enough memory) wait.

N.B., depending upon your architecture the multithreaded mkl (which you
seem to be using) is faster or slower than mpi. On my systems mpi is faster
even for small system, on Peter Blaha's he says that the multithreading is
faster.

On Fri, Jan 8, 2016 at 12:28 AM, Hu, Wenhao  wrote:

> Hi, all:
>
> I have some confusions on the Rkm in calculations with 50+ atoms. In my
> wien2k, the NATMAX and NUME are set to 15000 and 1700. With the highest NE
> and NAT, the Rkmax can only be as large as 2.05, which is much lower than
> the suggested value in FAQ page of WIEN2K (the smallest atom in my case is
> a H atom with radius of 1.2). By checking the :RKM flag in case.scf, I have
> the following information:
>
> :RKM  : MATRIX SIZE 11292LOs: 979  RKM= 2.05  WEIGHT= 1.00  PGR:
>
> With such a matrix size, the single cycle can take as long as two and half
> hours. Although I can increase the NATMAX and NUME to raise Rkmax, the
> calculation will be way slower, which will make the optimization
> calculation almost impossible. Before making convergence test on Rkmax, can
> anyone tell me whether such a Rkmax is a reasonable value?
>
> If any further information is needed, please let me know. Thanks in
> advance.
>
> Best,
> Wenhao
> ___
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> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>



-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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[Wien] Need help ; LDA+U for Ge

[Yongbeom Cho]

Hi, all 



I have some questions about the orbital dependent potential.
To optimize Ge’s volume, I’ve heard that LDA+U needs to be applied.
So I want to set the input file “.inorb”
I had put the values that are related with orbital into the input
file “.inorb”.
 
I know that peripheral electrons in Ge are
at 4st shall. (n=4)
So 4s and 4p are considered to be applied.
 
1 2 0 1 ; natom nlorb lorb
0.xxx 0 ; U J
 
And now, the energy Ueff is the problem
I had read the “Notes about constraint LDA
calculations to determine U by G. Madsen and P. Novak.”
But..
unfortunately I couldn’t understand it.
How
can I easily get the value of U for Ge on orbital dependent potential?
If any further information is needed, please let me know. Thanks in advance!





 
 


Best regards, 

Yongbeom Cho.
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Re: [Wien] Need help ; LDA+U for Ge

[sandeep]

you may try reproducing the NiO results by Novak madsen...use userguide and
the instructions together for the selection of patameters in calculation..
it should be possible...
On 08-Jan-2016 9:00 pm, "Yongbeom Cho"  wrote:

> Hi, all
>
> I have some questions about the orbital dependent potential.
>
> To optimize Ge’s volume, I’ve heard that LDA+U needs to be applied.
>
> So I want to set the input file “.inorb”
>
> I had put the values that are related with orbital into the input file
> “.inorb”.
>
>
>
> I know that peripheral electrons in Ge are at 4st shall. (n=4)
>
> So 4s and 4p are considered to be applied.
>
>
>
> 1 2 0 1 ; natom nlorb lorb
>
> 0.xxx 0 ; U J
>
>
>
> And now, the energy Ueff is the problem
>
> I had read the “*Notes about constraint LDA calculations to determine U
> by** G. Madsen and P. Novak.”*
>
> But.. unfortunately I couldn’t understand it.
>
> How can I easily get the value of U for Ge on orbital dependent potential?
>
> If any further information is needed, please let me know. Thanks in advance!
>
>
>
>
>
>
>
> Best regards,
> Yongbeom Cho.
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
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