[Wien] Need help for calculating Ueff

[Wien2k User]

Dear Prof. Blaha and Wien2k users,


I want to estimate Ueff for the Mn atom (3d5) using the method
described by Georg
K. H. Madsen and Pavel Novak
For E3d (+ 1 / 2e) (I have no problem) and configuration is;
Up   Dn
.   
3, 2, 4   3, 2, 4
3, -3, 2  3, -3, 1

But for E3d (- 1 / 2e)  I started a calculation with diffrents
configutation but I found different results so which one is right:
UpDn
.
3, 2, 4 3, 2, 2  ===> Ueff=5.51 eV
3, -3, 23, -3, 1

UpDn
.
3, 2, 3 3, 2, 4 ===> Ueff= 4.67 eV
3, -3,13, -3, 1


UpDn
.
3, 2, 4 3, 2, 3 ===> Ueff=5.14 eV
3, -3, 13, -3, 1


the configutation
UpDn
.
3, 2, 4 3, 2, 3
3, -3, 23, -3, 0

stops with an error (devision on zero
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Re: [Wien] Refractive index calculation using kram

[Pavel Ondračka]

-- Původní zpráva --
Od: Peter Blaha 
Komu: A Mailing list for WIEN2k users 
Datum: 24. 3. 2017 12:01:18
Předmět: Re: [Wien] Refractive index calculation using kram

"No, you cannot do that.

You can run x optic on any k-mesh you like and get the momentum
matrix elements.

But you cannot run x joint with an arbitrary k-mesh (I'm even
surprised that it did not crash). joint performs an integration over the 
BZ using a tetrahedron method. So it need a tetrahedral mesh (from x kgen).


(You cannot calculate a DOS using x tetra either with an arbitrary
k-mesh (except when using a simple sample method and Gauss broadening). 

On 03/24/2017 09:59 AM, Yong Woo Kim wrote:
> Dear Wien2k users,
>
> Hello, I am currently working on obtaining transition dipole moment
> values of wurtzite ZnO along a path using optic.
>
> I have obtained some results but to check whether they are reasonable, I
> have been trying to obtain the refractive index values using x kram.
>
> It seems that if I perform x kram after obtaining the momentum matrix 
> elements along a certain path, (specified by xcrysden.klist for
> bandstructure calculations) I get incorrect refractive index values.
> That is I performed something like the following commands.
>
> x lapw1 -band
> x optic
> x joint
> x kram
>
> and opticplot_lapw to see the refractive index curve. Am I not supposed 
> to do this and perform x optic on a regular k mesh?
>
> I also tried the same thing without the bandstructure calculation part, i.
e.
>
> x kgen
> x lapw1
> x lapw2 -fermi
> x optic
> x joint
> x kram
>
> and the results seemed to be more reasonable but still the refractive 
> index values were about 0.2 lower than the known values. Is this within 
> errors of DFT calculation? Or is it too large and I may have done
> something wrong? "



Dear Yong,

since prof. Blaha already answered the first part of the question, I'll just
add some notes on this part.




To get a good absolute refractive index value from DFT is quite hard.

If your gap is too low (as usual with LDA or GGA) the transitions are
shifted lower in energy and you will get high refractive index. Even if you
correct this eg. with scissor operator then you can have some excitonic 
effects in play which would (besides changing the overall shape of the
dielectric function) also shift the spectral weight to lower energies =>
since those are not calculated in optic (you would need BSE module for
this), your calculated refractive index decreases.




Also, all possible transitions contribute to refractive index, so it is 
important that you have high enough emax values in lapw1, optic and joint 
input files, otherwise you will get also lower then expected value due to 
missing high energy transitions.





Sometimes those errors cancel, and you get correct refractive index. For 
example with the original mBJ parametrization which underestimated little 
bit the quasiparticle band gaps the downshift of the gap caused by this 
compensates the missing downshift from excitonic effects and you can get 
quite good refractive index for lot of oxides (such as TiO2, HfO2, SiO2). 
Don't know about ZnO though.




Hope this helps.

Best regards

Pavel





 
"
> Also in the end I need to obtain the momentum matrix elements using the 
> first way, and when I do it should I use a finer k mesh before the band 
> calculation? That is,
>
> x kgen
> x lapw1 -band
> x optic
>
> Right now I am just using a value of 1000 used in init_lapw. Could there
> be a reasonable value (or minimum value) of k points that should be used?
>
> Thank you very much for reading the long post, and any help will be
> greatly appreciated.
>
> Yours Sincerely,
> Yong Woo Kim
>
>
>
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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
>

--

P.Blaha
--
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.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/TC_Blaha
--
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[Wien] XCrysDen problem in Wien2k16

[Dr. K. Balamurugan]

Dear Wien2k group,

I have one well known problem in working with XCrysDen in Wien2k. I  
recently updated to Wien2k16. Now while trying to plot Electron  
Density and selecting k-path for band structure using XCrySDen, I get  
"Requires X-Windows system ... Calc" and "Requires X-Windows system  
..." messages respectively.


I run Wine2k16 in openSUSE Linux installed in Windows10 system using  
Oracle Virtual Box. I am using 10 GB RAM for Linux with 2 cores from  
quad core processors. I tested with TiC case only; but getting the  
XCrySDen issues. I have properly installed X11 from X.org via openSUSE  
download site.


Please let me get some input to solve this issue.

Thanks.

With regards
K. Balamurugan
NIT Trichy, India.

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Re: [Wien] A question about case.inc

[Wien2k User]

Thank you for your answer

I started a calculation with both configutation but that of:
UpDn
.
3, 2, 4 3, 2, 2
3, -3, 23, -3, 1


 the configutation works well but the first with the configuration
UpDn
.
3, 2, 4 3, 2, 3
3, -3, 23, -3, 0

stops with an error (devision on zero)

2017-03-24 3:16 GMT+01:00 Wien2k User :

> Dear wien2k users;
>
> I want to estimate Ueff for the Mn atom (3d5) using the method described
> by Georg K. H. Madsen and Pavel Novak
> For E3d (+ 1 / 2e) (I have no problem) and configuration is;
> Up   Dn
> .   
> 3, 2, 4   3, 2, 4
> 3, -3, 2  3, -3, 1
>
> But for E3d (- 1 / 2e); Do I have to set the following configuration?
> UpDn
> .
> 3, 2, 4 3, 2, 3
> 3, -3, 23, -3, 0
> Or;
>
> Up   Dn
> .   
> 3, 2, 4   3, 2, 2
> 3, -3, 2  3, -3, 1
> Which is right?
>
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Re: [Wien] Refractive index calculation using kram

[Peter Blaha]

No, you cannot do that.

You can run   x optic   on any k-mesh you like and get the momentum 
matrix elements.


But you cannot run   x joint  with an arbitrary k-mesh (I'm even 
surprised that it did not crash). joint performs an integration over the 
BZ using a tetrahedron method. So it need a tetrahedral mesh (from x kgen).



(You cannot calculate a DOS using   x tetra   either with an arbitrary 
k-mesh (except when using a simple sample method and Gauss broadening).


On 03/24/2017 09:59 AM, Yong Woo Kim wrote:

Dear Wien2k users,

Hello, I am currently working on obtaining transition dipole moment
values of wurtzite ZnO along a path using optic.

I have obtained some results but to check whether they are reasonable, I
have been trying to obtain the refractive index values using x kram.

It seems that if I perform x kram after obtaining the momentum matrix
elements along a certain path, (specified by xcrysden.klist for
bandstructure calculations) I get incorrect refractive index values.
That is I performed something like the following commands.

x lapw1 -band
x optic
x joint
x kram

and opticplot_lapw to see the refractive index curve. Am I not supposed
to do this and perform x optic on a regular k mesh?

I also tried the same thing without the bandstructure calculation part, i.e.

x kgen
x lapw1
x lapw2 -fermi
x optic
x joint
x kram

and the results seemed to be more reasonable but still the refractive
index values were about 0.2 lower than the known values. Is this within
errors of DFT calculation? Or is it too large and I may have done
something wrong?

Also in the end I need to obtain the momentum matrix elements using the
first way, and when I do it should I use a finer k mesh before the band
calculation? That is,

x kgen
x lapw1 -band
x optic

Right now I am just using a value of 1000 used in init_lapw. Could there
be a reasonable value (or minimum value) of k points that should be used?

Thank you very much for reading the long post, and any help will be
greatly appreciated.

Yours Sincerely,
Yong Woo Kim



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--

  P.Blaha
--
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/TC_Blaha
--
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[Wien] Question about ELAST

[長谷泉]

Dear Wien2k Users,


Hello, I have a question about ELAST, which calculates the elastic constants 
for cubic lattice.

I made a test calculation for NaCl (fcc). I used default settings (#k=1000, 
Vxc=PBE, RKmax=7.0, rmt=2.5 for Na and Cl).

And I used the default values for eos/tetra/rhomb.job .


For eos I got reasonable value (B_cal=29.7GPa while B_exp=24.4GPa). However, 
for tet and rhomb  I got very abnormal values. I obtained unphysical C44<0, 
while C44_exp=12.6GPa.


Especially for tet, E(x) is too soft, not harmonic, and even not symmetric.

I show tetra.output as follows:


Polynomial fit or tetragonal strain done

A RMS of 0.203369E-12 was achieved using a polynome of degree :  4


At volume=301.07 bohr^3

C11-C12 is: 0.62 a.u or 0.915 GPa


 Strain   energy  dE

0.00675692  -1248.135736  0.227374E-12

0.01370014  -1248.135102  0.227374E-12

   -0.0019  -1248.135686  0.227374E-12

   -0.00657965  -1248.135568  0.227374E-12

   -0.01298805  -1248.135200  0.00E+00


I changed the lattice constant slightly, and for P~0.1GPa I got almost the same 
result.



As for MgO which has the same crystal structure with NaCl, I obtained almost 
the same values as the UsersGuide by T.Charpin, 12th July 2001.


Any kind of help will be greatly appreciated.


Best Regards,



Izumi Hase

National Institute of Advanced Industrial Science and Technology (AIST), Japan


tel: 029-861-5147  fax: 029-861-5569

e-mail:   i.h...@aist.go.jp

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[Wien] Refractive index calculation using kram

[Yong Woo Kim]

Dear Wien2k users,

Hello, I am currently working on obtaining transition dipole moment values
of wurtzite ZnO along a path using optic.

I have obtained some results but to check whether they are reasonable, I
have been trying to obtain the refractive index values using x kram.

It seems that if I perform x kram after obtaining the momentum matrix
elements along a certain path, (specified by xcrysden.klist for
bandstructure calculations) I get incorrect refractive index values. That
is I performed something like the following commands.

x lapw1 -band
x optic
x joint
x kram

and opticplot_lapw to see the refractive index curve. Am I not supposed to
do this and perform x optic on a regular k mesh?

I also tried the same thing without the bandstructure calculation part, i.e.

x kgen
x lapw1
x lapw2 -fermi
x optic
x joint
x kram

and the results seemed to be more reasonable but still the refractive index
values were about 0.2 lower than the known values. Is this within errors of
DFT calculation? Or is it too large and I may have done something wrong?

Also in the end I need to obtain the momentum matrix elements using the
first way, and when I do it should I use a finer k mesh before the band
calculation? That is,

x kgen
x lapw1 -band
x optic

Right now I am just using a value of 1000 used in init_lapw. Could there be
a reasonable value (or minimum value) of k points that should be used?

Thank you very much for reading the long post, and any help will be greatly
appreciated.

Yours Sincerely,
Yong Woo Kim
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Re: [Wien] A question about case.inc

[Karel Vyborny]

... and by the way, how much different are the results in the two cases?

Best,

KV

--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459


On Fri, 24 Mar 2017, Wien2k User wrote:


Dear wien2k users;
I want to estimate Ueff for the Mn atom (3d5) using the method described
by Georg K. H. Madsen and Pavel Novak
For E3d (+ 1 / 2e) (I have no problem) and configuration is;
Up                       Dn
.                       
3, 2, 4                   3, 2, 4
3, -3, 2                  3, -3, 1

But for E3d (- 1 / 2e); Do I have to set the following configuration?
Up                        Dn
.                        
3, 2, 4                     3, 2, 3
3, -3, 2                    3, -3, 0
Or;

Up                           Dn
.                           
3, 2, 4                       3, 2, 2
3, -3, 2                      3, -3, 1
Which is right?

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Re: [Wien] A question about case.inc

[Fecher, Gerhard]

I would occupy the state with j=3/2 rather than the one with j=5/2 because it 
has the lower energy, isn't it ?

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."


Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Wien2k User 
[wien2k.u...@gmail.com]
Gesendet: Freitag, 24. März 2017 03:16
An: wien@zeus.theochem.tuwien.ac.at
Betreff: [Wien] A question about case.inc

Dear wien2k users;

I want to estimate Ueff for the Mn atom (3d5) using the method described by 
Georg K. H. Madsen and Pavel Novak
For E3d (+ 1 / 2e) (I have no problem) and configuration is;
Up   Dn
.   
3, 2, 4   3, 2, 4
3, -3, 2  3, -3, 1

But for E3d (- 1 / 2e); Do I have to set the following configuration?
UpDn
.
3, 2, 4 3, 2, 3
3, -3, 23, -3, 0
Or;

Up   Dn
.   
3, 2, 4   3, 2, 2
3, -3, 2  3, -3, 1
Which is right?
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