Re: [Wien] fixed spin moment calculation in MSRa1 mode

[Laurence Marks]

MSR1a will probably not give sensible results in fsm mode. At the moment
you will have to change TOT to FOR in all the case.in2* files beyond just
case.inm. It still might not work.

At best it might bring you close, then you would switch to runsp. I suggest
just using runfsm to get close in MSR1a, or after a nor.al run

In principle you can run it, but I have never tried. I will test, probably
next week. No promises.

---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Sat, Sep 10, 2022, 12:12 PM kadda AMARA  wrote:

> hi
> I am trying to performe the structural optimization of  the AFM magnetic
> order of some A2BX6 vaccancy-ordred double perovskites systems
> with Wien2k_21.1 compiled with intel compilers
> the fsm calculation in MSR1a mode seems to not work, instead it run as
> MSR1 mode althought the MSR1a mode is enabled ( case.inm)
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[Wien] fixed spin moment calculation in MSRa1 mode

[kadda AMARA]

hi
I am trying to performe the structural optimization of  the AFM magnetic
order of some A2BX6 vaccancy-ordred double perovskites systems
with Wien2k_21.1 compiled with intel compilers
the fsm calculation in MSR1a mode seems to not work, instead it run as MSR1
mode althought the MSR1a mode is enabled ( case.inm)
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Re: [Wien] contradictory band gap in case.scf and band.agr

[Dr. K. C. Bhamu]

> 2. You had too small a k-mesh for the scf, the fine one for the bands
> shows a metal.
>

I was working to help a student. I assumed that She has optimized the
structure well.
I just finished a case starting from optimization. With a finer k-mesh
(25x25x25), band gap in case.scf and case.bands.agr are same.
Thanks for your detailed response.


Regards
Bhamu
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Re: [Wien] IRelast error in C_ana_elast_lapw

[Laurence Marks]

My guess. Neither a "reverse parabola", which has a maximum, not "linear",
which has none are physically reasonable right. Either you are far from the
minimum energy, your structure is unstable or something else is wrong.
Ensure that you are at a stable minimum before trying to do the elastic
constants.

Just my guess based upon what you said in your email. Did you mean
"reverse"?

---
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Sat, Sep 10, 2022, 9:42 AM AJAY SINGH VERMA  wrote:

> Dear Sir,
> While running IRelast for the same cubic material, I changed volume
> optimization of percentage parameter and also rmt reduction. In results, I
> am getting linear curve and reverse parabola. In 4th fitting, result cant
> be found for Reuss and Hill elastic constant prediction. Moreover, the
> same syntax error is also there.
> Kindly help
> --
> *From:* AJAY SINGH VERMA
> *Sent:* Thursday, September 8, 2022 9:03 PM
> *To:* wien-requ...@zeus.theochem.tuwien.ac.at <
> wien-requ...@zeus.theochem.tuwien.ac.at>; wien zeus <
> wien@zeus.theochem.tuwien.ac.at>; m_jama...@yahoo.com  >
> *Subject:* IRelast error in C_ana_elast_lapw
>
> Dear all,
>
> While running C_ana_elast_lapw for my compound, I am getting following
> error given below in order of fit 4. Result for order 2 and 3 is being
> shown properly. Output order file has been attached.
> Kindly help.
>
>
> ORDER OF FIT IS :  4 , At volume = 2365.41197 (bohr^3) 
> (c11-c12) = 175.946 (GPa)
> (c11+2c12) = -0.091 (GPa)
> (c44) = 1.175 (GPa)
> 
> (standard_in) 1: syntax error
> (standard_in) 1: syntax error
> (standard_in) 1: syntax error
> (standard_in) 1: syntax error
> (standard_in) 1: syntax error
> (standard_in) 1: syntax error
> (standard_in) 1: syntax error
> (standard_in) 1: syntax error
> (standard_in) 1: syntax error
> (standard_in) 1: syntax error
> (standard_in) 1: syntax error
> (standard_in) 1: syntax error
> (standard_in) 1: syntax error
> (standard_in) 1: syntax error
> (standard_in) 1: syntax error
> (standard_in) 1: syntax error
> (standard_in) 1: syntax error
> (standard_in) 1: syntax error
> (standard_in) 1: syntax error
> (standard_in) 1: syntax error
> c11 = 117.267 (GPa)
> c12 = -58.679 (GPa)
> c44 = 1.175 (GPa)
> ===
>
> Prediction VOIGT Bulk modulus by using elastic constant values  = -.030
> (GPa)
> Prediction REUSS Bulk modulus by using elastic constant values  =  (GPa)
> Prediction HILL  Bulk modulus by using elastic constant values  =  (GPa)
>
> Prediction VOIGT Shear modulus by using elastic constant values = 35.894
> (GPa)
> Prediction REUSS Shear modulus by using elastic constant values =  (GPa)
> Prediction HILL  Shear modulus by using elastic constant values =  (GPa)
>
> Prediction VOIGT Young modulus by using elastic constant values = -.270
> (GPa)
> Prediction REUSS Young modulus by using elastic constant values =  (GPa)
> Prediction HILL  Young modulus by using elastic constant values =  (GPa)
>
> Prediction VOIGT Poisson's coefficient by using elastic constant values =
> -1.003
> Prediction REUSS Poisson's coefficient by using elastic constant values =
> Prediction HILL  Poisson's coefficient by using elastic constant values =
>
> You can find these data in the output-order file.
>
>
> Thanks and Regards.
>
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Re: [Wien] IRelast error in C_ana_elast_lapw

[AJAY SINGH VERMA]

Dear Sir,
While running IRelast for the same cubic material, I changed volume 
optimization of percentage parameter and also rmt reduction. In results, I am 
getting linear curve and reverse parabola. In 4th fitting, result cant be found 
for Reuss and Hill elastic constant prediction. Moreover, the same syntax error 
is also there.
Kindly help

From: AJAY SINGH VERMA
Sent: Thursday, September 8, 2022 9:03 PM
To: wien-requ...@zeus.theochem.tuwien.ac.at 
; wien zeus 
; m_jama...@yahoo.com 
Subject: IRelast error in C_ana_elast_lapw

Dear all,

While running C_ana_elast_lapw for my compound, I am getting following error 
given below in order of fit 4. Result for order 2 and 3 is being shown 
properly. Output order file has been attached.
Kindly help.


ORDER OF FIT IS :  4 , At volume = 2365.41197 (bohr^3) 
(c11-c12) = 175.946 (GPa)
(c11+2c12) = -0.091 (GPa)
(c44) = 1.175 (GPa)

(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
(standard_in) 1: syntax error
c11 = 117.267 (GPa)
c12 = -58.679 (GPa)
c44 = 1.175 (GPa)
===

Prediction VOIGT Bulk modulus by using elastic constant values  = -.030 (GPa)
Prediction REUSS Bulk modulus by using elastic constant values  =  (GPa)
Prediction HILL  Bulk modulus by using elastic constant values  =  (GPa)

Prediction VOIGT Shear modulus by using elastic constant values = 35.894 (GPa)
Prediction REUSS Shear modulus by using elastic constant values =  (GPa)
Prediction HILL  Shear modulus by using elastic constant values =  (GPa)

Prediction VOIGT Young modulus by using elastic constant values = -.270 (GPa)
Prediction REUSS Young modulus by using elastic constant values =  (GPa)
Prediction HILL  Young modulus by using elastic constant values =  (GPa)

Prediction VOIGT Poisson's coefficient by using elastic constant values = -1.003
Prediction REUSS Poisson's coefficient by using elastic constant values =
Prediction HILL  Poisson's coefficient by using elastic constant values =

You can find these data in the output-order file.


Thanks and Regards.

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Re: [Wien] contradictory band gap in case.scf and band.agr

[Fecher, Gerhard]

Why don‘t you just tell your structure ?

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 Physics
Johannes Gutenberg - University
55099 Mainz

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Dr. K. C. 
Bhamu [kcbham...@gmail.com]
Gesendet: Samstag, 10. September 2022 13:20
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] contradictory band gap in case.scf and band.agr

Dear Gavin

Thanks for your reply.
I have checked with both the approaches and I am having same problem in both 
the cases.

On Sat, Sep 10, 2022, 4:24 PM Gavin Abo 
mailto:gabo13...@gmail.com>> wrote:

I have probably overlooked in your conversion when you mentioned whether you 
were using a shifted or non-shifted k-mesh; If you happened to have used a 
shifted k-mesh in your perovskites calculation, then you might try the 
calculation again with a non-shifted k-mesh during "x kgen":

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15445.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19427.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15445.html

Kind Regards,

Gavin
WIEN2k user

On 9/10/2022 4:20 AM, Dr. K. C. Bhamu wrote:
Thanks Prof. Marks for your suggestions.

My system is non-sp and non-SO type.

I didn't do any mistake with k-path as Its a cubic system and its brillouin 
zone is very simple.

I do agree with the k-mesh as with very fine mesh narrow band gap systems may 
show metallic character.
In one of my case it is happening.


But in a separate case where I didn't change the k-mesh after SCF for band 
structure calculation, the band structure should show the same band gap as I am 
getting with the grep command. No?

Thanks
Bhamu

On Sat, Sep 10, 2022, 3:11 PM Laurence Marks 
mailto:laurence.ma...@gmail.com>> wrote:
I can think this can occur in numerous ways, all a minor mistake:

1. You forgot to include -orb when you did the bands.
2. You had too small a k-mesh for the scf, the fine one for the bands shows a 
metal.
3. Your grep showed just the "up" spin, not both.
4. You did not fully converge.
5. You forgot -so in the band.
6. You have a mistake in your k-mesh for the bands.
7. Something else similar.

Just my guesses, I suggest you check carefully. Number 7 is most likely.

--
Professor Laurence Marks
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody else 
has thought" Albert Szent-Györgyi

On Fri, Sep 9, 2022, 10:45 PM Dr. K. C. Bhamu 
mailto:kcbham...@gmail.com>> wrote:
Dear Users

Greetings,

I am trying to compute the band structure of some ABX3 perovskites systems with 
Wien2k_19.2 compiled with intel compilers.
When I grep the band gap from case.scf, I am getting some values (~0.7eV) while 
when I plot the band structure, the VBM is significantly crossing the Fermi 
level and the gap between CBM and VBM is much lesser than the one I grepped 
from case.scf file.
In some case, VBM and VBM are overlapping while case.scf file is showing a 
clear band gap.

I have updated Fermi energy in case.insp files.

I never faced such an issue in the past.

I am wondering if you would like to help me out.

Regards
Bhamu

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Re: [Wien] contradictory band gap in case.scf and band.agr

[Dr. K. C. Bhamu]

Dear Gavin

Thanks for your reply.
I have checked with both the approaches and I am having same problem in
both the cases.

On Sat, Sep 10, 2022, 4:24 PM Gavin Abo  wrote:

> I have probably overlooked in your conversion when you mentioned whether
> you were using a shifted or non-shifted k-mesh; If you happened to have
> used a shifted k-mesh in your perovskites calculation, then you might try
> the calculation again with a non-shifted k-mesh during "x kgen":
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15445.html
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19427.html
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15445.html
>
> Kind Regards,
> Gavin
> WIEN2k user
>
> On 9/10/2022 4:20 AM, Dr. K. C. Bhamu wrote:
>
> Thanks Prof. Marks for your suggestions.
>
> My system is non-sp and non-SO type.
>
> I didn't do any mistake with k-path as Its a cubic system and its
> brillouin zone is very simple.
>
> I do agree with the k-mesh as with very fine mesh narrow band gap systems
> may show metallic character.
> In one of my case it is happening.
>
>
> But in a separate case where I didn't change the k-mesh after SCF for band
> structure calculation, the band structure should show the same band gap as
> I am getting with the grep command. No?
>
> Thanks
> Bhamu
>
> On Sat, Sep 10, 2022, 3:11 PM Laurence Marks 
> wrote:
>
>> I can think this can occur in numerous ways, all a minor mistake:
>>
>> 1. You forgot to include -orb when you did the bands.
>> 2. You had too small a k-mesh for the scf, the fine one for the bands
>> shows a metal.
>> 3. Your grep showed just the "up" spin, not both.
>> 4. You did not fully converge.
>> 5. You forgot -so in the band.
>> 6. You have a mistake in your k-mesh for the bands.
>> 7. Something else similar.
>>
>> Just my guesses, I suggest you check carefully. Number 7 is most likely.
>>
>> --
>> Professor Laurence Marks
>> Department of Materials Science and Engineering, Northwestern University
>> www.numis.northwestern.edu
>> "Research is to see what everybody else has seen, and to think what
>> nobody else has thought" Albert Szent-Györgyi
>>
>> On Fri, Sep 9, 2022, 10:45 PM Dr. K. C. Bhamu 
>> wrote:
>>
>>> Dear Users
>>>
>>> Greetings,
>>>
>>> I am trying to compute the band structure of some ABX3 perovskites
>>> systems with Wien2k_19.2 compiled with intel compilers.
>>> When I grep the band gap from case.scf, I am getting some values
>>> (~0.7eV) while when I plot the band structure, the VBM is significantly
>>> crossing the Fermi level and the gap between CBM and VBM is much lesser
>>> than the one I grepped from case.scf file.
>>> In some case, VBM and VBM are overlapping while case.scf file is showing
>>> a clear band gap.
>>>
>>> I have updated Fermi energy in case.insp files.
>>>
>>> I never faced such an issue in the past.
>>>
>>> I am wondering if you would like to help me out.
>>>
>>> Regards
>>> Bhamu
>>>
>> ___
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Re: [Wien] contradictory band gap in case.scf and band.agr

[Gavin Abo]

I have probably overlooked in your conversion when you mentioned whether 
you were using a shifted or non-shifted k-mesh; If you happened to have 
used a shifted k-mesh in yourperovskites calculation, then you might try 
the calculation again with a non-shifted k-mesh during "x kgen":


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15445.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19427.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15445.html

Kind Regards,

Gavin
WIEN2k user

On 9/10/2022 4:20 AM, Dr. K. C. Bhamu wrote:

Thanks Prof. Marks for your suggestions.

My system is non-sp and non-SO type.

I didn't do any mistake with k-path as Its a cubic system and its 
brillouin zone is very simple.


I do agree with the k-mesh as with very fine mesh narrow band gap 
systems may show metallic character.

In one of my case it is happening.


But in a separate case where I didn't change the k-mesh after SCF for 
band structure calculation, the band structure should show the same 
band gap as I am getting with the grep command. No?


Thanks
Bhamu

On Sat, Sep 10, 2022, 3:11 PM Laurence Marks 
 wrote:


I can think this can occur in numerous ways, all a minor mistake:

1. You forgot to include -orb when you did the bands.
2. You had too small a k-mesh for the scf, the fine one for the
bands shows a metal.
3. Your grep showed just the "up" spin, not both.
4. You did not fully converge.
5. You forgot -so in the band.
6. You have a mistake in your k-mesh for the bands.
7. Something else similar.

Just my guesses, I suggest you check carefully. Number 7 is most
likely.

--
Professor Laurence Marks
Department of Materials Science and Engineering, Northwestern
University
www.numis.northwestern.edu 
"Research is to see what everybody else has seen, and to think
what nobody else has thought" Albert Szent-Györgyi

On Fri, Sep 9, 2022, 10:45 PM Dr. K. C. Bhamu
 wrote:

Dear Users

Greetings,

I am trying to compute the band structure of some ABX3
perovskites systems with Wien2k_19.2 compiled with intel
compilers.
When I grep the band gap from case.scf, I am getting some
values (~0.7eV) while when I plot the band structure, the VBM
is significantly crossing the Fermi level and the gap between
CBM and VBM is much lesser than the one I grepped from
case.scf file.
In some case, VBM and VBM are overlapping while case.scf file
is showing a clear band gap.

I have updated Fermi energy in case.insp files.

I never faced such an issue in the past.

I am wondering if you would like to help me out.

Regards
Bhamu
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Re: [Wien] contradictory band gap in case.scf and band.agr

[Dr. K. C. Bhamu]

Thanks Prof. Marks for your suggestions.

My system is non-sp and non-SO type.

I didn't do any mistake with k-path as Its a cubic system and its brillouin
zone is very simple.

I do agree with the k-mesh as with very fine mesh narrow band gap systems
may show metallic character.
In one of my case it is happening.


But in a separate case where I didn't change the k-mesh after SCF for band
structure calculation, the band structure should show the same band gap as
I am getting with the grep command. No?

Thanks
Bhamu

On Sat, Sep 10, 2022, 3:11 PM Laurence Marks 
wrote:

> I can think this can occur in numerous ways, all a minor mistake:
>
> 1. You forgot to include -orb when you did the bands.
> 2. You had too small a k-mesh for the scf, the fine one for the bands
> shows a metal.
> 3. Your grep showed just the "up" spin, not both.
> 4. You did not fully converge.
> 5. You forgot -so in the band.
> 6. You have a mistake in your k-mesh for the bands.
> 7. Something else similar.
>
> Just my guesses, I suggest you check carefully. Number 7 is most likely.
>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering, Northwestern University
> www.numis.northwestern.edu
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought" Albert Szent-Györgyi
>
> On Fri, Sep 9, 2022, 10:45 PM Dr. K. C. Bhamu  wrote:
>
>> Dear Users
>>
>> Greetings,
>>
>> I am trying to compute the band structure of some ABX3 perovskites
>> systems with Wien2k_19.2 compiled with intel compilers.
>> When I grep the band gap from case.scf, I am getting some values (~0.7eV)
>> while when I plot the band structure, the VBM is significantly crossing the
>> Fermi level and the gap between CBM and VBM is much lesser than the one I
>> grepped from case.scf file.
>> In some case, VBM and VBM are overlapping while case.scf file is showing
>> a clear band gap.
>>
>> I have updated Fermi energy in case.insp files.
>>
>> I never faced such an issue in the past.
>>
>> I am wondering if you would like to help me out.
>>
>> Regards
>> Bhamu
>>
>>
>>
>> ___
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>> 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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> SEARCH the MAILING-LIST at:
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>
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Re: [Wien] contradictory band gap in case.scf and band.agr

[Laurence Marks]

I can think this can occur in numerous ways, all a minor mistake:

1. You forgot to include -orb when you did the bands.
2. You had too small a k-mesh for the scf, the fine one for the bands shows
a metal.
3. Your grep showed just the "up" spin, not both.
4. You did not fully converge.
5. You forgot -so in the band.
6. You have a mistake in your k-mesh for the bands.
7. Something else similar.

Just my guesses, I suggest you check carefully. Number 7 is most likely.

--
Professor Laurence Marks
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Fri, Sep 9, 2022, 10:45 PM Dr. K. C. Bhamu  wrote:

> Dear Users
>
> Greetings,
>
> I am trying to compute the band structure of some ABX3 perovskites systems
> with Wien2k_19.2 compiled with intel compilers.
> When I grep the band gap from case.scf, I am getting some values (~0.7eV)
> while when I plot the band structure, the VBM is significantly crossing the
> Fermi level and the gap between CBM and VBM is much lesser than the one I
> grepped from case.scf file.
> In some case, VBM and VBM are overlapping while case.scf file is showing a
> clear band gap.
>
> I have updated Fermi energy in case.insp files.
>
> I never faced such an issue in the past.
>
> I am wondering if you would like to help me out.
>
> Regards
> Bhamu
>
>
>
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