Re: [Wien] How to calculate optical absorption edge ?

[Rocquefelte]

I am also using origin to determine the absorption edge based on epsilon2.
You must simply draw a tangent line along the edge and then read the 
intersection between this line and "Eps2 = 0" axis.





Le 7/9/2013 8:44 AM, Masood Yousaf a écrit :
I would be grateful if you guide me how to apply this tangent method 
to the data of imaginary part of the dielectric function. can I use 
Origin to apply this ?


Best wishes
Masood


*From:* Rocquefelte 
*To:* A Mailing list for WIEN2k users

*Sent:* Tuesday, July 9, 2013 2:30 PM
*Subject:* Re: [Wien] How to calculate optical absorption edge ?

If you plot epsilon2 (the imaginary part of the dielectric
function) and use the tangent method, you can estimate the
absorption edge from WIEN2K.
However, it requires to use a proper functional, allowing to
overcome the inherent problems of DFT, which is a ground state
theory, i.e. LDA+U for correlated systems or hybrid functional...

Regards

Xavier

Le 7/9/2013 7:00 AM, Masood Yousaf a écrit :

Dear Sir, thanks for your elaboration. Need some further
explanation to overcome the confusion. Is it possible to
determine accurately absorption edge from WIEN2k code only i.e.,
from case.epsilon ?

Best wishes
Masood


*From:* Rocquefelte 

*To:* A Mailing list for WIEN2k users


*Sent:* Tuesday, July 9, 2013 12:40 PM
*Subject:* Re: [Wien] How to calculate optical absorption edge ?

Experimentally an absorption edge (optical gap) is estimated
using the tangent method.
Thus you should do the same with your calculated data to
compare optical gap values, which differ from a fundamental
band gap.

Indeed, a fundamental band gap is the smallest band gap
allowing to excite an electron in unoccupied states (deduced
from electrical measurements - thus no transition rules).
In contrast, the optical gap is related to an excitation
using photons, thus it respects the dipolar transitions rules
(this gap is usually larger than the fundamental band gap).

Regards

Xavier


Le 7/9/2013 3:07 AM, Masood Yousaf a écrit :

Dear wien2k users

Kindly suggest how to calculate optical absortion edge in
wien2k ? How it differs from band gap of material ? I read
that first critical point in imaginary part of the
dielectric function represents optical absorption edge. But
how to ensure that which is the first critical point. Kindly
guide

Best wishes
Masood
Universiti Tecknologi Malaysia


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Re: [Wien] How to calculate optical absorption edge ?

[Masood Yousaf]

I would be grateful if you guide me how to apply this tangent method to the 
data of imaginary part of the dielectric function. can I use Origin to apply 
this ?
 

Best wishes
Masood



>
> From: Rocquefelte 
>To: A Mailing list for WIEN2k users  
>Sent: Tuesday, July 9, 2013 2:30 PM
>Subject: Re: [Wien] How to calculate optical absorption edge ?
> 
>
>
>If you plot epsilon2 (the imaginary part of the dielectric function) and use 
>the tangent method, you can estimate the absorption edge from WIEN2K.
>However, it requires to use a proper functional, allowing to
  overcome the inherent problems of DFT, which is a ground state
  theory, i.e. LDA+U for correlated systems or hybrid functional...
>
>Regards
>
>Xavier
>
>Le 7/9/2013 7:00 AM, Masood Yousaf a écrit :
>
>Dear Sir, thanks for your elaboration. Need some further explanation to 
>overcome the confusion. Is it possible to determine accurately absorption edge 
>from WIEN2k code only i.e., from case.epsilon ?  
>>
>>
>>
>>Best wishes
>>Masood
>>
>>
>>
>>>
>>> From: Rocquefelte 
>>>To: A Mailing list for WIEN2k users  
>>>Sent: Tuesday, July 9, 2013 12:40 PM
>>>Subject: Re: [Wien] How to calculate optical absorption edge ?
>>> 
>>>
>>>
>>>Experimentally an absorption edge (optical gap) is estimated using the 
>>>tangent method. 
>>>Thus you should do the same with your calculated
data to compare optical gap values, which differ
from a fundamental band gap. 
>>>
>>>Indeed, a fundamental band gap is the smallest
band gap allowing to excite an electron in
unoccupied states (deduced from electrical
measurements - thus no transition rules). 
>>>In contrast, the optical gap is related to an
excitation using photons, thus it respects the
dipolar transitions rules (this gap is usually
larger than the fundamental band gap). 
>>>
>>>Regards
>>>
>>>Xavier
>>> 
>>>
>>>Le 7/9/2013 3:07 AM, Masood Yousaf a écrit :
>>>
>>>Dear wien2k users

Kindly suggest how to calculate optical
  absortion edge in wien2k ? How it differs from
  band gap of material ? I read that first
  critical point in imaginary part of the
  dielectric function represents optical
  absorption edge. But how to ensure that which
  is the first critical point. Kindly guide


Best wishes
Masood
Universiti Tecknologi Malaysia



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>>>
>>>
>>>
>>
>>
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[Wien] Installation problems in WIEN2k13.1

[Krisna Swaroop Sharma]

Dear Prof. Blaha $ Other Experts
  We are trying to install WIEN2k13.1 rather than upgrading earlier
version WIEN2k10.1, but we are facing some problems. Need your help and
guidance to do it successfully. The details of hardware and software are as
follows:
1) We are using INTEL dual core system with 2Gb RAM and 250 Gb hard disk
2) Plateform is Ubantu 12
3) We are using gfortran compiler and GotoBlas library installed on the
system and hence give  'V' option in compilation
4) While compiling we use gfortran and gcc options in compilation

During compilation it does not give any errors but warnings are obtained
regarding the mismatch and delete feature.

We tried to check the WIEN2k13.1 installed by us  for TiC and observed that
Tic.struct is successfully generated, initilization is also done without
any errors but when we run scf cycle for energy convergence .0001 and
charge convergence .001, in first cycle itself it passed through lapw0,
lapw1 but in lapw2 it gives error like:   "Error in LAPW2
 'LAPW2' - semicore band-ranges too large, ghostbands ?"
The messages obtained in  lapw2 is attached herewith for your kind perusal.

Kindly help us to resolve the problem and install wien2k13.1 successfully.

with kind regards
Yours sincerely

K.S. Sharma
The IIS University
Jaipur, India


compilelapw2.msg
Description: Binary data
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Re: [Wien] How to calculate optical absorption edge ?

[Rocquefelte]

If you plot epsilon2 (the imaginary part of the dielectric function) and 
use the tangent method, you can estimate the absorption edge from WIEN2K.
However, it requires to use a proper functional, allowing to overcome 
the inherent problems of DFT, which is a ground state theory, i.e. LDA+U 
for correlated systems or hybrid functional...


Regards

Xavier

Le 7/9/2013 7:00 AM, Masood Yousaf a écrit :
Dear Sir, thanks for your elaboration. Need some further explanation 
to overcome the confusion. Is it possible to determine accurately 
absorption edge from WIEN2k code only i.e., from case.epsilon ?


Best wishes
Masood


*From:* Rocquefelte 
*To:* A Mailing list for WIEN2k users

*Sent:* Tuesday, July 9, 2013 12:40 PM
*Subject:* Re: [Wien] How to calculate optical absorption edge ?

Experimentally an absorption edge (optical gap) is estimated using
the tangent method.
Thus you should do the same with your calculated data to compare
optical gap values, which differ from a fundamental band gap.

Indeed, a fundamental band gap is the smallest band gap allowing
to excite an electron in unoccupied states (deduced from
electrical measurements - thus no transition rules).
In contrast, the optical gap is related to an excitation using
photons, thus it respects the dipolar transitions rules (this gap
is usually larger than the fundamental band gap).

Regards

Xavier


Le 7/9/2013 3:07 AM, Masood Yousaf a écrit :

Dear wien2k users

Kindly suggest how to calculate optical absortion edge in wien2k
? How it differs from band gap of material ? I read that first
critical point in imaginary part of the dielectric function
represents optical absorption edge. But how to ensure that which
is the first critical point. Kindly guide

Best wishes
Masood
Universiti Tecknologi Malaysia


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Re: [Wien] How to calculate optical absorption edge ?

[Masood Yousaf]

Dear Sir, thanks for your elaboration. Need some further explanation to 
overcome the confusion. Is it possible to determine accurately absorption edge 
from WIEN2k code only i.e., from case.epsilon ?  


Best wishes
Masood



>
> From: Rocquefelte 
>To: A Mailing list for WIEN2k users  
>Sent: Tuesday, July 9, 2013 12:40 PM
>Subject: Re: [Wien] How to calculate optical absorption edge ?
> 
>
>
>Experimentally an absorption edge (optical gap) is estimated using the tangent 
>method. 
>Thus you should do the same with your calculated data to compare
  optical gap values, which differ from a fundamental band gap. 
>
>Indeed, a fundamental band gap is the smallest band gap allowing
  to excite an electron in unoccupied states (deduced from
  electrical measurements - thus no transition rules). 
>In contrast, the optical gap is related to an excitation using
  photons, thus it respects the dipolar transitions rules (this gap
  is usually larger than the fundamental band gap). 
>
>Regards
>
>Xavier
> 
>
>Le 7/9/2013 3:07 AM, Masood Yousaf a écrit :
>
>Dear wien2k users
>>
>>Kindly suggest how to calculate optical absortion edge in wien2k
? How it differs from band gap of material ? I read that first
critical point in imaginary part of the dielectric function
represents optical absorption edge. But how to ensure that which
is the first critical point. Kindly guide
>>
>>
>>Best wishes
>>Masood
>>Universiti Tecknologi Malaysia
>>
>>
>>
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Re: [Wien] How to calculate optical absorption edge ?

[Rocquefelte]

Experimentally an absorption edge (optical gap) is estimated using the 
tangent method.
Thus you should do the same with your calculated data to compare optical 
gap values, which differ from a fundamental band gap.


Indeed, a fundamental band gap is the smallest band gap allowing to 
excite an electron in unoccupied states (deduced from electrical 
measurements - thus no transition rules).
In contrast, the optical gap is related to an excitation using photons, 
thus it respects the dipolar transitions rules (this gap is usually 
larger than the fundamental band gap).


Regards

Xavier


Le 7/9/2013 3:07 AM, Masood Yousaf a écrit :

Dear wien2k users

Kindly suggest how to calculate optical absortion edge in wien2k ? How 
it differs from band gap of material ? I read that first critical 
point in imaginary part of the dielectric function represents optical 
absorption edge. But how to ensure that which is the first critical 
point. Kindly guide


Best wishes
Masood
Universiti Tecknologi Malaysia


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[Wien] How to calculate optical absorption edge ?

[Masood Yousaf]

Dear wien2k users

Kindly suggest how to calculate optical absortion edge in wien2k ? How it 
differs from band gap of material ? I read that first critical point in 
imaginary part of the dielectric function represents optical absorption edge. 
But how to ensure that which is the first critical point. Kindly guide


Best wishes
Masood
Universiti Tecknologi Malaysia
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[Wien] error

[Karima Karim]

Dear wien users >Ihave wien2k -11 with ubuntu 10.04 >Ihave calculated a run scf 
 of  PrO2   Igot this error >what is the probleme >
hup: Command not found. LAPW0 END LAPW1 END LAPW1 END LAPW2 END
forrtl: severe (174): SIGSEGV, segmentation fault occurred Stack trace 
terminated abnormally. >   stop error 
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Re: [Wien] occupancy in wien2k

[Peter Blaha]

You have a misunderstanding.

The bands are NOT degenerate (except at Gamma), but of course the 
orbital OCCUPANCY (xy,yz,xz) is degenerate.


The occupation of the bands is a function of the energy of these 3 bands 
and lower bands have a larger occupation than higher lying ones.


If your system has still cubic symmetry, each of those 3 bands is a 
linear combination of the 3 t2g orbitals with equal character, but Band 
1 is NOT the xy, band 2 the xz and band 3 the yz band


Am 08.07.2013 13:35, schrieb wasim raja Mondal:

Dear wien2k experts

  I am doing calculation for SrVO3. I want to know the occupancy of each
band. I have gone through the user guide and learnt that occupancy is
printed in *.scf file. From the calculation, it is showing that
occupancy is   0.71577557,  0.15503051,  0.12918973 for the t2g because
band index for t2g in SrVO3 is 21, 22, 23. It should be same because
they are degenarate . Why they differ?


Regards
wasim


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[Wien] occupancy in wien2k

[wasim raja Mondal]

Dear wien2k experts

 I am doing calculation for SrVO3. I want to know the occupancy of each
band. I have gone through the user guide and learnt that occupancy is
printed in *.scf file. From the calculation, it is showing that occupancy
is   0.71577557,  0.15503051,  0.12918973 for the t2g because band index
for t2g in SrVO3 is 21, 22, 23. It should be same because they are
degenarate . Why they differ?


Regards
wasim
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Re: [Wien] Help for applying Hubbard U correction

[pieper]

Dear Mamta,

did you successfully calculate the NiO example explained in the user 
guide?


If you want to apply the orbital potential U to more than two atoms, 
just follow the descriptions given in the reference section for the 
program ORB (section 7.2 in my version Wien2k_12). There you will find 
the line by line format of case.inorb (subsection 7.2.3), where you see 
that especially lines 1, 3ff and 5ff are the answer to this problem. 
Don't forget to adapt case.indm!


Good luck

Martin Pieper

Am 08.07.2013 08:53, schrieb Rocquefelte:

Could you clarify your question?
One possibility could be to give an explicit example.
Without details you will certainly have no "helpfull" replies from the
wien-list.

Best Regards

Xavier

Le 7/6/2013 7:22 AM, Mamta Chauhan a écrit :

Dear Dr. Pieper,

Thanks for your kind reply. I am a beginner for this type of work. so I 
need some details to know about how to apply this correction to more 
than two atoms.


Thanks and Regards
Mamta

On Fri, Jul 5, 2013 at 2:13 PM, pieper  wrote:
Dear Mamta,

without being an expert myself I would STRONGLY suggest to read the 
userguide AND work through the examples given there! Also consider the 
additional separate guides from Pavel Novak on the topic and/or 
publications refrenced there. From there you will be able to ask more 
specific questions.


Regards,

Martin Pieper

Am 04.07.2013 14:52, schrieb Mamta Chauhan:




Dear Wien2k users,

I want to apply hubbard U correction in my calculations. Please help
me and suggest me to apply hubbard u correction.

Thanks and regards,
mamta

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