Re: [Wien] GAP is not found in case.scf

[Burhan Ahmed]

Thanks a lot.

From: Wien  on behalf of Laurence 
Marks 
Sent: Thursday, July 25, 2024 1:48 PM
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] GAP is not found in case.scf

TEMP does not have a :GAP output, you need to check it by hand yourself.

On Thu, Jul 25, 2024 at 8:37 AM Burhan Ahmed 
mailto:burhan.ah...@aus.ac.in>> wrote:
Yes, TEMP is automatically selected in initialization. And also my structure is 
a surface structure with 20 ang vacuum.

From: Wien 
mailto:wien-boun...@zeus.theochem.tuwien.ac.at>>
 on behalf of Laurence Marks 
mailto:laurence.ma...@gmail.com>>
Sent: Thursday, July 25, 2024 12:20 PM
To: A Mailing list for WIEN2k users 
mailto:wien@zeus.theochem.tuwien.ac.at>>
Subject: Re: [Wien] GAP is not found in case.scf

Are you using TEMP(S)? The latest version may switch to that automatically for 
a surface if it is a 2D mesh. Check by hand case.output2 (with up/dn as needed).

___
Professor Laurence Marks (Laurie)
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu<http://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 Thu, Jul 25, 2024, 07:16 Burhan Ahmed 
mailto:burhan.ah...@aus.ac.in>> wrote:
Thanks for your response. I am doing a slab calculation having 5 quintuple 
layers. My compound is a semiconductor. When I do the band structure 
calculation a clear gap is visible at the gamma point.

If I do the same calculation for a metallic compound, the case.scf file shows 
band gap =0.0 eV (metallic). But in the Slab calculation this line (gap = xx 
eV) is missing.
On Thu, 25 Jul, 2024, 5:31 pm Fecher, Gerhard, 
mailto:fec...@uni-mainz.de>> wrote:
Hi Burhan,
what makes you sure that a gap exists ?
You do not tell much details, must be very secret.

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<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>]
 im Auftrag von Burhan Ahmed 
[burhan.ah...@aus.ac.in<mailto:burhan.ah...@aus.ac.in>]
Gesendet: Donnerstag, 25. Juli 2024 11:40
An: A Mailing list for WIEN2k users
Betreff: [Wien] GAP is not found in case.scf

Hello everyone , I have converged an scf run and when i try to check the band 
band gap using grep :GAP command , it shows nothing. I also checked both 
case.scf and case.scf2 file and found nothing about GAP though FER energy is 
available.
Any suggestion for this.

I am using wien2k_23.2 version in a HPC system. The calculation runs with 8 
parallel cores.

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--
Professor Laurence Marks (Laurie)
Northwestern University
Webpage<http://www.numis.northwestern.edu> and Google Scholar 
link<http://scholar.google.com/citations?user=zmHhI9gJ&hl=en>
"Research is to see what everybody else has seen, and to think what nobody else 
has thought", Albert Szent-Györgyi
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Re: [Wien] GAP is not found in case.scf

[Laurence Marks]

TEMP does not have a :GAP output, you need to check it by hand yourself.

On Thu, Jul 25, 2024 at 8:37 AM Burhan Ahmed  wrote:

> Yes, TEMP is automatically selected in initialization. And also my
> structure is a surface structure with 20 ang vacuum.
> --
> *From:* Wien  on behalf of
> Laurence Marks 
> *Sent:* Thursday, July 25, 2024 12:20 PM
> *To:* A Mailing list for WIEN2k users 
> *Subject:* Re: [Wien] GAP is not found in case.scf
>
> Are you using TEMP(S)? The latest version may switch to that automatically
> for a surface if it is a 2D mesh. Check by hand case.output2 (with up/dn as
> needed).
>
> ___
> Professor Laurence Marks (Laurie)
> 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 Thu, Jul 25, 2024, 07:16 Burhan Ahmed  wrote:
>
> Thanks for your response. I am doing a slab calculation having 5 quintuple
> layers. My compound is a semiconductor. When I do the band structure
> calculation a clear gap is visible at the gamma point.
>
> If I do the same calculation for a metallic compound, the case.scf file
> shows band gap =0.0 eV (metallic). But in the Slab calculation this line
> (gap = xx eV) is missing.
> On Thu, 25 Jul, 2024, 5:31 pm Fecher, Gerhard, 
> wrote:
>
> Hi Burhan,
> what makes you sure that a gap exists ?
> You do not tell much details, must be very secret.
>
> 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 Burhan
> Ahmed [burhan.ah...@aus.ac.in]
> Gesendet: Donnerstag, 25. Juli 2024 11:40
> An: A Mailing list for WIEN2k users
> Betreff: [Wien] GAP is not found in case.scf
>
> Hello everyone , I have converged an scf run and when i try to check the
> band band gap using grep :GAP command , it shows nothing. I also checked
> both case.scf and case.scf2 file and found nothing about GAP though FER
> energy is available.
> Any suggestion for this.
>
> I am using wien2k_23.2 version in a HPC system. The calculation runs with
> 8 parallel cores.
>
> ___
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> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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> 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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>


-- 
Professor Laurence Marks (Laurie)
Northwestern University
Webpage <http://www.numis.northwestern.edu> and Google Scholar link
<http://scholar.google.com/citations?user=zmHhI9gJ&hl=en>
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
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Re: [Wien] GAP is not found in case.scf

[Burhan Ahmed]

Yes, TEMP is automatically selected in initialization. And also my structure is 
a surface structure with 20 ang vacuum.

From: Wien  on behalf of Laurence 
Marks 
Sent: Thursday, July 25, 2024 12:20 PM
To: A Mailing list for WIEN2k users 
Subject: Re: [Wien] GAP is not found in case.scf

Are you using TEMP(S)? The latest version may switch to that automatically for 
a surface if it is a 2D mesh. Check by hand case.output2 (with up/dn as needed).

___
Professor Laurence Marks (Laurie)
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu<http://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 Thu, Jul 25, 2024, 07:16 Burhan Ahmed 
mailto:burhan.ah...@aus.ac.in>> wrote:
Thanks for your response. I am doing a slab calculation having 5 quintuple 
layers. My compound is a semiconductor. When I do the band structure 
calculation a clear gap is visible at the gamma point.

If I do the same calculation for a metallic compound, the case.scf file shows 
band gap =0.0 eV (metallic). But in the Slab calculation this line (gap = xx 
eV) is missing.
On Thu, 25 Jul, 2024, 5:31 pm Fecher, Gerhard, 
mailto:fec...@uni-mainz.de>> wrote:
Hi Burhan,
what makes you sure that a gap exists ?
You do not tell much details, must be very secret.

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<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>]
 im Auftrag von Burhan Ahmed 
[burhan.ah...@aus.ac.in<mailto:burhan.ah...@aus.ac.in>]
Gesendet: Donnerstag, 25. Juli 2024 11:40
An: A Mailing list for WIEN2k users
Betreff: [Wien] GAP is not found in case.scf

Hello everyone , I have converged an scf run and when i try to check the band 
band gap using grep :GAP command , it shows nothing. I also checked both 
case.scf and case.scf2 file and found nothing about GAP though FER energy is 
available.
Any suggestion for this.

I am using wien2k_23.2 version in a HPC system. The calculation runs with 8 
parallel cores.

___
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Re: [Wien] GAP is not found in case.scf

[Laurence Marks]

Are you using TEMP(S)? The latest version may switch to that automatically
for a surface if it is a 2D mesh. Check by hand case.output2 (with up/dn as
needed).

___
Professor Laurence Marks (Laurie)
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 Thu, Jul 25, 2024, 07:16 Burhan Ahmed  wrote:

> Thanks for your response. I am doing a slab calculation having 5 quintuple
> layers. My compound is a semiconductor. When I do the band structure
> calculation a clear gap is visible at the gamma point.
>
> If I do the same calculation for a metallic compound, the case.scf file
> shows band gap =0.0 eV (metallic). But in the Slab calculation this line
> (gap = xx eV) is missing.
> On Thu, 25 Jul, 2024, 5:31 pm Fecher, Gerhard, 
> wrote:
>
>> Hi Burhan,
>> what makes you sure that a gap exists ?
>> You do not tell much details, must be very secret.
>>
>> 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
>> Burhan Ahmed [burhan.ah...@aus.ac.in]
>> Gesendet: Donnerstag, 25. Juli 2024 11:40
>> An: A Mailing list for WIEN2k users
>> Betreff: [Wien] GAP is not found in case.scf
>>
>> Hello everyone , I have converged an scf run and when i try to check the
>> band band gap using grep :GAP command , it shows nothing. I also checked
>> both case.scf and case.scf2 file and found nothing about GAP though FER
>> energy is available.
>> Any suggestion for this.
>>
>> I am using wien2k_23.2 version in a HPC system. The calculation runs with
>> 8 parallel cores.
>>
>> ___
>> 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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> SEARCH the MAILING-LIST at:
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>
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Re: [Wien] GAP is not found in case.scf

[Burhan Ahmed]

Thanks for your response. I am doing a slab calculation having 5 quintuple
layers. My compound is a semiconductor. When I do the band structure
calculation a clear gap is visible at the gamma point.

If I do the same calculation for a metallic compound, the case.scf file
shows band gap =0.0 eV (metallic). But in the Slab calculation this line
(gap = xx eV) is missing.
On Thu, 25 Jul, 2024, 5:31 pm Fecher, Gerhard,  wrote:

> Hi Burhan,
> what makes you sure that a gap exists ?
> You do not tell much details, must be very secret.
>
> 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 Burhan
> Ahmed [burhan.ah...@aus.ac.in]
> Gesendet: Donnerstag, 25. Juli 2024 11:40
> An: A Mailing list for WIEN2k users
> Betreff: [Wien] GAP is not found in case.scf
>
> Hello everyone , I have converged an scf run and when i try to check the
> band band gap using grep :GAP command , it shows nothing. I also checked
> both case.scf and case.scf2 file and found nothing about GAP though FER
> energy is available.
> Any suggestion for this.
>
> I am using wien2k_23.2 version in a HPC system. The calculation runs with
> 8 parallel cores.
>
> ___
> 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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Re: [Wien] GAP is not found in case.scf

[Fecher, Gerhard]

Hi Burhan,
what makes you sure that a gap exists ?
You do not tell much details, must be very secret.

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 Burhan Ahmed 
[burhan.ah...@aus.ac.in]
Gesendet: Donnerstag, 25. Juli 2024 11:40
An: A Mailing list for WIEN2k users
Betreff: [Wien] GAP is not found in case.scf

Hello everyone , I have converged an scf run and when i try to check the band 
band gap using grep :GAP command , it shows nothing. I also checked both 
case.scf and case.scf2 file and found nothing about GAP though FER energy is 
available.
Any suggestion for this.

I am using wien2k_23.2 version in a HPC system. The calculation runs with 8 
parallel cores.

___
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[Wien] GAP is not found in case.scf

[Burhan Ahmed]

Hello everyone , I have converged an scf run and when i try to check the band 
band gap using grep :GAP command , it shows nothing. I also checked both 
case.scf and case.scf2 file and found nothing about GAP though FER energy is 
available.
Any suggestion for this.

I am using wien2k_23.2 version in a HPC system. The calculation runs with 8 
parallel cores.

___
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Re: [Wien] Gap calculated with GGA+U, mBJ and HF

[Wien2k User]

Thank you very much Dr. Fabien Tran

2017-08-07 14:13 GMT+02:00 :

> The answer given by GW, GGA+U and mBJ is probably the correct one,
> but one has to be careful for strongly correlated systems, since
> it is easy to get a solution that is not the ground state one.
>
>
> On Monday 2017-08-07 13:57, Wien2k User wrote:
>
> Date: Mon, 7 Aug 2017 13:57:45
>> From: Wien2k User 
>> Reply-To: A Mailing list for WIEN2k users > at>
>> To: A Mailing list for WIEN2k users 
>> Cc: Victor Luaña 
>> Subject: Re: [Wien] Gap calculated with GGA+U, mBJ and HF
>>
>>
>> Thank you Dr.Víctor Luaña and Dr  Karel Vyborny
>>
>>
>> My problem is that I found two results that give different electronic
>> behavior
>>
>> Depending on Dr. Fabien Tran response, HF overestimate the gap.
>> And I think GW, GGA+U and mBJ potential are better adapt to estimate the
>> gap and I think their results for the studied material indicates that it is
>> semimetal pending confirmation.
>>
>> 2017-08-07 12:50 GMT+02:00 Víctor Luaña Cabal <
>> vic...@fluor.quimica.uniovi.es>:
>>  On Mon, Aug 07, 2017 at 11:02:19AM +0200, Wien2k User wrote:
>>  > But for my problem is what I have to say that the material is
>> semimetalic
>>  > since this result is obtained with GW, GGA+U and mBJ?.
>>  > Or I have to present all the results even those obtained by HF and
>> I would
>>  > say that the calculations gave different results pending
>> confirmation of
>>  > the experiment?
>>  >
>>
>>  You adopt the position that theory is only justified if it is in
>>  agreement with an experiment. There are many people adopting that
>> point
>>  of view, but it is *not* the only one. An excellent article can
>> examine
>>  deeply which are the factors that control the property you are
>> interested
>>  in, for instance. Or explaining why those factors are important. A
>>  tinkertoy model can be the main contribution to an extraordinary
>> Physical
>>  Review Letters.
>>
>>  Remember that theory contributes to knowledge, and only when theory
>> is
>>  so well polished that it can compete in agreement and precision with
>>  experimental measurements it can contribute to databases of
>> properties.
>>
>>  Being realistic,  a careful examination of the articles published
>>  lately (a few years) in the journal you want to send your research is
>>  the best step in determining the orientation of your contribution.
>>  Many contributions tend to use "results pending confirmation" and the
>>  referee answer may be 'let us wait to the experiments' ... ;-)
>>
>>  Best regards,
>>   Víctor Luaña
>>
>>  --
>>  .  ."Half of the US people use twitter to form its opinion
>> and half
>> / `' \   also elect the US president. I only hope they are not
>> the same
>>/(o)(o)\  half". --From a sentence by Gore Vidal
>>   /`. \/ .'\
>>  /   '`'`   \
>>  |  \'`'`/  |
>>  |  |'`'`|  |
>>   \/`'`'`'\/
>>  ==(((==)))===+=
>> ==
>>  ! Dr.Víctor Luaña, in silico chemist & prof. !
>>  ! Departamento de Química Física y Analítica !
>>  ! Universidad de Oviedo, 33006-Oviedo, Spain !
>>  ! e-mail:!
>>  ! phone: +34-985-103491  fax: +34-985-103125 !
>>  ++
>>   GroupPage: <http://azufre.quimica.uniovi.es/>
>>   Articles:  <http://scholar.google.com/cit
>> ations?user=Ibl1BWAJ&hl=es>
>>   git-hub:   <https://github.com/aoterodelaroza>
>>   ORCID: -0003-4585-4627; RID: H-2045-2015
>>
>>  ___
>>  Wien mailing list
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>>  SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wi
>> e...@zeus.theochem.tuwien.ac.at/index.html
>>
>>
>>
>>
> ___
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>
>
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Re: [Wien] Gap calculated with GGA+U, mBJ and HF

[tran]

The answer given by GW, GGA+U and mBJ is probably the correct one,
but one has to be careful for strongly correlated systems, since
it is easy to get a solution that is not the ground state one.


On Monday 2017-08-07 13:57, Wien2k User wrote:


Date: Mon, 7 Aug 2017 13:57:45
From: Wien2k User 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Cc: Victor Luaña 
Subject: Re: [Wien] Gap calculated with GGA+U, mBJ and HF

Thank you Dr.Víctor Luaña and Dr  Karel Vyborny


My problem is that I found two results that give different electronic behavior 

Depending on Dr. Fabien Tran response, HF overestimate the gap.
And I think GW, GGA+U and mBJ potential are better adapt to estimate the gap 
and I think their results for the studied material indicates that it is 
semimetal pending confirmation.

2017-08-07 12:50 GMT+02:00 Víctor Luaña Cabal :
 On Mon, Aug 07, 2017 at 11:02:19AM +0200, Wien2k User wrote:
 > But for my problem is what I have to say that the material is semimetalic
 > since this result is obtained with GW, GGA+U and mBJ?.
 > Or I have to present all the results even those obtained by HF and I 
would
 > say that the calculations gave different results pending confirmation of
 > the experiment?
 >

 You adopt the position that theory is only justified if it is in
 agreement with an experiment. There are many people adopting that point
 of view, but it is *not* the only one. An excellent article can examine
 deeply which are the factors that control the property you are interested
 in, for instance. Or explaining why those factors are important. A
 tinkertoy model can be the main contribution to an extraordinary Physical
 Review Letters.

 Remember that theory contributes to knowledge, and only when theory is
 so well polished that it can compete in agreement and precision with
 experimental measurements it can contribute to databases of properties.

 Being realistic,  a careful examination of the articles published
 lately (a few years) in the journal you want to send your research is
 the best step in determining the orientation of your contribution.
 Many contributions tend to use "results pending confirmation" and the
 referee answer may be 'let us wait to the experiments' ... ;-)

 Best regards,
              Víctor Luaña

 --
     .  .    "Half of the US people use twitter to form its opinion and half
    / `' \   also elect the US president. I only hope they are not the same
   /(o)(o)\  half". --From a sentence by Gore Vidal
  /`. \/ .'\
 /   '`'`   \
 |  \'`'`/  |
 |  |'`'`|  |
  \/`'`'`'\/
 ==(((==)))===+===
 ! Dr.Víctor Luaña, in silico chemist & prof. !
 ! Departamento de Química Física y Analítica !
 ! Universidad de Oviedo, 33006-Oviedo, Spain !
 ! e-mail:    !
 ! phone: +34-985-103491  fax: +34-985-103125 !
 ++
  GroupPage: <http://azufre.quimica.uniovi.es/>
  Articles:  <http://scholar.google.com/citations?user=Ibl1BWAJ&hl=es>
  git-hub:   <https://github.com/aoterodelaroza>
  ORCID: -0003-4585-4627; RID: H-2045-2015

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Re: [Wien] Gap calculated with GGA+U, mBJ and HF

[Wien2k User]

Thank you Dr.Víctor Luaña and Dr  Karel Vyborny


My problem is that I found two results that give different electronic
behavior

Depending on Dr. Fabien Tran response, HF overestimate the gap.
And I think GW, GGA+U and mBJ potential are better adapt to estimate the
gap and I think their results for the studied material indicates that it is
semimetal pending confirmation.

2017-08-07 12:50 GMT+02:00 Víctor Luaña Cabal <
vic...@fluor.quimica.uniovi.es>:

> On Mon, Aug 07, 2017 at 11:02:19AM +0200, Wien2k User wrote:
> > But for my problem is what I have to say that the material is semimetalic
> > since this result is obtained with GW, GGA+U and mBJ?.
> > Or I have to present all the results even those obtained by HF and I
> would
> > say that the calculations gave different results pending confirmation of
> > the experiment?
> >
>
> You adopt the position that theory is only justified if it is in
> agreement with an experiment. There are many people adopting that point
> of view, but it is *not* the only one. An excellent article can examine
> deeply which are the factors that control the property you are interested
> in, for instance. Or explaining why those factors are important. A
> tinkertoy model can be the main contribution to an extraordinary Physical
> Review Letters.
>
> Remember that theory contributes to knowledge, and only when theory is
> so well polished that it can compete in agreement and precision with
> experimental measurements it can contribute to databases of properties.
>
> Being realistic,  a careful examination of the articles published
> lately (a few years) in the journal you want to send your research is
> the best step in determining the orientation of your contribution.
> Many contributions tend to use "results pending confirmation" and the
> referee answer may be 'let us wait to the experiments' ... ;-)
>
> Best regards,
>  Víctor Luaña
>
> --
> .  ."Half of the US people use twitter to form its opinion and half
>/ `' \   also elect the US president. I only hope they are not the same
>   /(o)(o)\  half". --From a sentence by Gore Vidal
>  /`. \/ .'\
> /   '`'`   \
> |  \'`'`/  |
> |  |'`'`|  |
>  \/`'`'`'\/
> ==(((==)))===+===
> ! Dr.Víctor Luaña, in silico chemist & prof. !
> ! Departamento de Química Física y Analítica !
> ! Universidad de Oviedo, 33006-Oviedo, Spain !
> ! e-mail:!
> ! phone: +34-985-103491  fax: +34-985-103125 !
> ++
>  GroupPage: 
>  Articles:  
>  git-hub:   
>  ORCID: -0003-4585-4627; RID: H-2045-2015
>
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> wien@zeus.theochem.tuwien.ac.at/index.html
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Re: [Wien] Gap calculated with GGA+U, mBJ and HF

[Víctor Luaña Cabal]

On Mon, Aug 07, 2017 at 11:02:19AM +0200, Wien2k User wrote:
> But for my problem is what I have to say that the material is semimetalic
> since this result is obtained with GW, GGA+U and mBJ?.
> Or I have to present all the results even those obtained by HF and I would
> say that the calculations gave different results pending confirmation of
> the experiment?
> 

You adopt the position that theory is only justified if it is in
agreement with an experiment. There are many people adopting that point
of view, but it is *not* the only one. An excellent article can examine
deeply which are the factors that control the property you are interested
in, for instance. Or explaining why those factors are important. A
tinkertoy model can be the main contribution to an extraordinary Physical
Review Letters.

Remember that theory contributes to knowledge, and only when theory is
so well polished that it can compete in agreement and precision with
experimental measurements it can contribute to databases of properties.

Being realistic,  a careful examination of the articles published
lately (a few years) in the journal you want to send your research is
the best step in determining the orientation of your contribution.
Many contributions tend to use "results pending confirmation" and the
referee answer may be 'let us wait to the experiments' ... ;-)

Best regards,
 Víctor Luaña

--
.  ."Half of the US people use twitter to form its opinion and half
   / `' \   also elect the US president. I only hope they are not the same
  /(o)(o)\  half". --From a sentence by Gore Vidal
 /`. \/ .'\ 
/   '`'`   \
|  \'`'`/  |
|  |'`'`|  |
 \/`'`'`'\/ 
==(((==)))===+===
! Dr.Víctor Luaña, in silico chemist & prof. !
! Departamento de Química Física y Analítica !
! Universidad de Oviedo, 33006-Oviedo, Spain !
! e-mail:!
! phone: +34-985-103491  fax: +34-985-103125 !
++
 GroupPage: 
 Articles:  
 git-hub:   
 ORCID: -0003-4585-4627; RID: H-2045-2015

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Re: [Wien] Gap calculated with GGA+U, mBJ and HF

[Karel Vyborny]

In my opinion, you can't say that. Some authors would do this but I don't 
think this is a good scientific practice. You can present results of all 
four calculations of course, but then it is just to say that regarding the 
size of the gap ("positive or negative") the results are inconclusive. It 
may be helpful to compare the four band structures and see how similar 
they are. But simply, when it comes to the precise position of individual 
bands (are they shifted couple of 0.1 eVs up or down) you don't have the 
necessary accuracy. Also note that the value of U in one of your 
calculatations will probably have a strong influence - do you have any 
idea about reasonable range of this parameter?


KV


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


On Mon, 7 Aug 2017, Wien2k User wrote:


thank you for your answers

But for my problem is what I have to say that the material is semimetalic
since this result is obtained with GW, GGA+U and mBJ?.
Or I have to present all the results even those obtained by HF and I would
say that the calculations gave different results pending confirmation of the
experiment?


2017-08-07 8:38 GMT+02:00 Víctor Luaña Cabal
:
  On Mon, Aug 07, 2017 at 01:32:04AM +0200, Wien2k User wrote:
  > I calculated the gap of a material whose experimental value is
  unknown.
  >
  > With GGA+U, mBJ potential and GW, I found that this material
  is semimetal
  > (a slight band overlap) but with HF i found it to be
  semiconductor of very
  > small gap.
  >
  > How can I know what is the real nature of the gap of this
  material?
  >
  > This calculation is a part of a future paper so I have to put
  all found
  >  results (GGA + U, mBJ, GW and HF) in spite of what give
  deferent nature or
  > I have to adopt that of the HF since it is a more accurate
  method?

  This is a very good question related to the nature and
  philosophy of
  theoretical calculations.

  Assuming that the role of a theoretical calculation is
  predicting or
  duplicating the experimental results is a dead way when the
  theory is yet
  imprecise or incompletely developed.

  In fact, as theory matures it becomes a part of engineering and
  it
  can be accepted that doing a calculation can sustitute
  performing an
  experiment. When designing a building or a bridge. Nobody would
  accept
  that a good resistence analysis is missed, but that means that
  materials
  resistence is well known in advance.

  Until theory reaches that point of development, the role of a
  good
  calculation is determining how dependent are the obtained
  properties
  to the inner parameters of the calculation. So, in your example,
  I would give more value to exploring the effects and meaning of
  the
  different methods.

  Also the examination of families of compounds in looking for the
  most
  promising candidates can be of great help, even in early stages
  of
  a research.

  Hope this helps,
                  Víctor Luaña
  --
      .  .    "Half of the US people use twitter to form its
  opinion and half
     / `' \   also elect the US president. I only hope they are
  not the same
    /(o)(o)\  half". --From a sentence by Gore Vidal
   /`. \/ .'\
  /   '`'`   \
  |  \'`'`/  |
  |  |'`'`|  |
   \/`'`'`'\/
  ==(((==)))===+===
  ! Dr.Víctor Luaña, in silico chemist & prof. !
  ! Departamento de Química Física y Analítica !
  ! Universidad de Oviedo, 33006-Oviedo, Spain !
  ! e-mail:    !
  ! phone: +34-985-103491  fax: +34-985-103125 !
  ++
   GroupPage: 
   Articles: 
  
   git-hub:   
   ORCID: -0003-4585-4627; RID: H-2045-2015
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Re: [Wien] Gap calculated with GGA+U, mBJ and HF

[Wien2k User]

thank you for your answers

But for my problem is what I have to say that the material is semimetalic
since this result is obtained with GW, GGA+U and mBJ?.
Or I have to present all the results even those obtained by HF and I would
say that the calculations gave different results pending confirmation of
the experiment?


2017-08-07 8:38 GMT+02:00 Víctor Luaña Cabal :

> On Mon, Aug 07, 2017 at 01:32:04AM +0200, Wien2k User wrote:
> > I calculated the gap of a material whose experimental value is unknown.
> >
> > With GGA+U, mBJ potential and GW, I found that this material is semimetal
> > (a slight band overlap) but with HF i found it to be semiconductor of
> very
> > small gap.
> >
> > How can I know what is the real nature of the gap of this material?
> >
> > This calculation is a part of a future paper so I have to put all found
> >  results (GGA + U, mBJ, GW and HF) in spite of what give deferent nature
> or
> > I have to adopt that of the HF since it is a more accurate method?
>
> This is a very good question related to the nature and philosophy of
> theoretical calculations.
>
> Assuming that the role of a theoretical calculation is predicting or
> duplicating the experimental results is a dead way when the theory is yet
> imprecise or incompletely developed.
>
> In fact, as theory matures it becomes a part of engineering and it
> can be accepted that doing a calculation can sustitute performing an
> experiment. When designing a building or a bridge. Nobody would accept
> that a good resistence analysis is missed, but that means that materials
> resistence is well known in advance.
>
> Until theory reaches that point of development, the role of a good
> calculation is determining how dependent are the obtained properties
> to the inner parameters of the calculation. So, in your example,
> I would give more value to exploring the effects and meaning of the
> different methods.
>
> Also the examination of families of compounds in looking for the most
> promising candidates can be of great help, even in early stages of
> a research.
>
> Hope this helps,
> Víctor Luaña
> --
> .  ."Half of the US people use twitter to form its opinion and half
>/ `' \   also elect the US president. I only hope they are not the same
>   /(o)(o)\  half". --From a sentence by Gore Vidal
>  /`. \/ .'\
> /   '`'`   \
> |  \'`'`/  |
> |  |'`'`|  |
>  \/`'`'`'\/
> ==(((==)))===+===
> ! Dr.Víctor Luaña, in silico chemist & prof. !
> ! Departamento de Química Física y Analítica !
> ! Universidad de Oviedo, 33006-Oviedo, Spain !
> ! e-mail:!
> ! phone: +34-985-103491  fax: +34-985-103125 !
> ++
>  GroupPage: 
>  Articles:  
>  git-hub:   
>  ORCID: -0003-4585-4627; RID: H-2045-2015
> ___
> 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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Re: [Wien] Gap calculated with GGA+U, mBJ and HF

[Víctor Luaña Cabal]

On Mon, Aug 07, 2017 at 01:32:04AM +0200, Wien2k User wrote:
> I calculated the gap of a material whose experimental value is unknown.
> 
> With GGA+U, mBJ potential and GW, I found that this material is semimetal
> (a slight band overlap) but with HF i found it to be semiconductor of very
> small gap.
> 
> How can I know what is the real nature of the gap of this material?
> 
> This calculation is a part of a future paper so I have to put all found
>  results (GGA + U, mBJ, GW and HF) in spite of what give deferent nature or
> I have to adopt that of the HF since it is a more accurate method?

This is a very good question related to the nature and philosophy of
theoretical calculations.

Assuming that the role of a theoretical calculation is predicting or
duplicating the experimental results is a dead way when the theory is yet
imprecise or incompletely developed.

In fact, as theory matures it becomes a part of engineering and it
can be accepted that doing a calculation can sustitute performing an
experiment. When designing a building or a bridge. Nobody would accept
that a good resistence analysis is missed, but that means that materials
resistence is well known in advance.

Until theory reaches that point of development, the role of a good
calculation is determining how dependent are the obtained properties
to the inner parameters of the calculation. So, in your example,
I would give more value to exploring the effects and meaning of the
different methods.

Also the examination of families of compounds in looking for the most
promising candidates can be of great help, even in early stages of
a research.

Hope this helps,
Víctor Luaña
--
.  ."Half of the US people use twitter to form its opinion and half
   / `' \   also elect the US president. I only hope they are not the same
  /(o)(o)\  half". --From a sentence by Gore Vidal
 /`. \/ .'\ 
/   '`'`   \
|  \'`'`/  |
|  |'`'`|  |
 \/`'`'`'\/ 
==(((==)))===+===
! Dr.Víctor Luaña, in silico chemist & prof. !
! Departamento de Química Física y Analítica !
! Universidad de Oviedo, 33006-Oviedo, Spain !
! e-mail:!
! phone: +34-985-103491  fax: +34-985-103125 !
++
 GroupPage: 
 Articles:  
 git-hub:   
 ORCID: -0003-4585-4627; RID: H-2045-2015
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Re: [Wien] Gap calculated with GGA+U, mBJ and HF

[tran]

HF is absolutely not reliable for band gap, since it is well known
to overestimate it by a large amount.

On Monday 2017-08-07 01:32, Wien2k User wrote:


Date: Mon, 7 Aug 2017 01:32:04
From: Wien2k User 
Reply-To: A Mailing list for WIEN2k users 
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] Gap calculated with GGA+U, mBJ and HF

Dear Wien2k users;

I calculated the gap of a material whose experimental value is unknown.

With GGA+U, mBJ potential and GW, I found that this material is semimetal (a 
slight band overlap) but with HF i found it to be semiconductor of very small 
gap.

How can I know what is the real nature of the gap of this material?

This calculation is a part of a future paper so I have to put all found  
results (GGA + U, mBJ, GW and HF) in spite of what give deferent nature or I 
have to adopt that of the HF since it
is a more accurate method?

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[Wien] Gap calculated with GGA+U, mBJ and HF

[Wien2k User]

Dear Wien2k users;

I calculated the gap of a material whose experimental value is unknown.

With GGA+U, mBJ potential and GW, I found that this material is semimetal
(a slight band overlap) but with HF i found it to be semiconductor of very
small gap.

How can I know what is the real nature of the gap of this material?

This calculation is a part of a future paper so I have to put all found
 results (GGA + U, mBJ, GW and HF) in spite of what give deferent nature or
I have to adopt that of the HF since it is a more accurate method?
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Re: [Wien] GaP wurtzite

[Luis Ogando]

Dear Prof. Tran,

   First of all, thank you very much for your help.
   Unfortunately, mBJ at the PBEsol geometry did not solve my problem.
Despite of giving me structural parameters between the LDA and PBE results,
mBJ with PBEsol at the PBEsol geometry gave me a gap of 1.82 eV at M (CBM)
for GaP in the wurtzite structure.
   Do you have any other suggestion or do you believe that this is the best
we can do ?
   Thank you again.
   All the best,
 Luis




2016-05-25 10:52 GMT-03:00 :

> Hi,
>
> If mBJ+LDA/PBE means mBJ calculation at the LDA/PBE geometry, then you
> could try mBJ at the PBEsol geometry.
>
> But anyway, what do you mean by "good" or "not good"? What is the
> disagreement between mBJ and experiment?
>
> F. Tran
>
> On Wednesday 2016-05-25 15:13, Luis Ogando wrote:
>
> Date: Wed, 25 May 2016 15:13:40
>> From: Luis Ogando 
>> Reply-To: A Mailing list for WIEN2k users <
>> wien@zeus.theochem.tuwien.ac.at>
>> To: A Mailing list for WIEN2k users 
>> Subject: [Wien] GaP wurtzite
>>
>>
>> Dear Wien2k community,
>>
>>I have calculated the band structure of GaP in the wurtzite phase with
>> PBE and LDA. After the cell optimization with the correspondent XC
>> potential, I got a direct gap structure with underestimated gap value.
>>The direct gap result is the expected one (
>> dx.doi.org/10.1021/nl304723c | Nano Lett. 2013, 13, 1559−1563 ) and, in
>> order to improve the gap value, I calculated the band structure with mBJ
>> (P-semiconductor).
>> When I use mBJ + LDA I got a very good value for the gap, but it
>> becomes indirect (CBM at M). When I use mBJ + PBE, the gap keeps direct,
>> but its value is not that good.
>>Well, I would appreciate if someone could give me any suggestion about
>> how to get a good gap without changing its "character".
>>All the best,
>> Luis
>>
>>
>>
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>
>
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Re: [Wien] GaP wurtzite

[Luis Ogando]

Dear Prof. Tran,

   Thank you for your comments !!
   Yes, mBJ+LDA/PBE means mBJ calculation at the LDA/PBE geometry.

   The experimental gap is around 2.1 eV and I got this value with mBJ +
LDA but with the CBM at M.
   When using mBJ + PBE, I get a direct gap of ~ 1.8 eV. Well, I agree that
it is not so bad, but after the change to an indirect gap with mBJ+LDA, I
am a little worried about what happens to the other symmetry points.
   Thank you again.
   All the best,
  Luis



2016-05-25 10:52 GMT-03:00 :

> Hi,
>
> If mBJ+LDA/PBE means mBJ calculation at the LDA/PBE geometry, then you
> could try mBJ at the PBEsol geometry.
>
> But anyway, what do you mean by "good" or "not good"? What is the
> disagreement between mBJ and experiment?
>
> F. Tran
>
> On Wednesday 2016-05-25 15:13, Luis Ogando wrote:
>
> Date: Wed, 25 May 2016 15:13:40
>> From: Luis Ogando 
>> Reply-To: A Mailing list for WIEN2k users <
>> wien@zeus.theochem.tuwien.ac.at>
>> To: A Mailing list for WIEN2k users 
>> Subject: [Wien] GaP wurtzite
>>
>>
>> Dear Wien2k community,
>>
>>I have calculated the band structure of GaP in the wurtzite phase with
>> PBE and LDA. After the cell optimization with the correspondent XC
>> potential, I got a direct gap structure with underestimated gap value.
>>The direct gap result is the expected one (
>> dx.doi.org/10.1021/nl304723c | Nano Lett. 2013, 13, 1559−1563 ) and, in
>> order to improve the gap value, I calculated the band structure with mBJ
>> (P-semiconductor).
>> When I use mBJ + LDA I got a very good value for the gap, but it
>> becomes indirect (CBM at M). When I use mBJ + PBE, the gap keeps direct,
>> but its value is not that good.
>>Well, I would appreciate if someone could give me any suggestion about
>> how to get a good gap without changing its "character".
>>All the best,
>> Luis
>>
>>
>>
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Re: [Wien] GaP wurtzite

[tran]

Hi,

If mBJ+LDA/PBE means mBJ calculation at the LDA/PBE geometry, then you
could try mBJ at the PBEsol geometry.

But anyway, what do you mean by "good" or "not good"? What is the
disagreement between mBJ and experiment?

F. Tran

On Wednesday 2016-05-25 15:13, Luis Ogando wrote:


Date: Wed, 25 May 2016 15:13:40
From: Luis Ogando 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: [Wien] GaP wurtzite

Dear Wien2k community,

   I have calculated the band structure of GaP in the wurtzite phase with PBE 
and LDA. After the cell optimization with the correspondent XC potential, I got 
a direct gap structure with underestimated gap value.
   The direct gap result is the expected one ( dx.doi.org/10.1021/nl304723c | 
Nano Lett. 2013, 13, 1559−1563 ) and, in order to improve the gap value, I 
calculated the band structure with mBJ (P-semiconductor).
    When I use mBJ + LDA I got a very good value for the gap, but it becomes 
indirect (CBM at M). When I use mBJ + PBE, the gap keeps direct, but its value 
is not that good.
   Well, I would appreciate if someone could give me any suggestion about how to get a 
good gap without changing its "character".
   All the best,
    Luis


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[Wien] GaP wurtzite

[Luis Ogando]

Dear Wien2k community,

   I have calculated the band structure of GaP in the wurtzite phase with
PBE and LDA. After the cell optimization with the correspondent XC
potential, I got a direct gap structure with underestimated gap value.
   The direct gap result is the expected one ( dx.doi.org/10.1021/nl304723c
| Nano Lett. 2013, 13, 1559−1563 ) and, in order to improve the gap value,
I calculated the band structure with mBJ (P-semiconductor).
When I use mBJ + LDA I got a very good value for the gap, but it
becomes indirect (CBM at M). When I use mBJ + PBE, the gap keeps direct,
but its value is not that good.
   Well, I would appreciate if someone could give me any suggestion about
how to get a good gap without changing its "character".
   All the best,
Luis
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Re: [Wien] gap problem in GGA+ U calculation of AFM NiO

[Soumen Bag]

thanks, it worked.

*Soumen Kumar Bag*
*Physical Science Dept.*
*IISC*


On Tue, Dec 29, 2015 at 3:09 PM, Peter Blaha 
wrote:

> Yes, you miss the   -orb   option in the lapw1 lines.
>
> checkoutthe file   :log to see how the scf calculations is done in the
> individual steps.
>
>
> Am 29.12.2015 um 08:26 schrieb Soumen Bag:
>
>> Dear User and expert,
>>
>> I am doing GGA+U calculation of AFM NiO. I am using the structure file
>> given in SRC and NiO.inorb as mentioned in user guide.
>>
>>
>> my NiO.scf file showing gap around 3.7 ev but when i plot the dos gap is
>> showing around 1.3 ev. i used following steps for dos calculation.
>> x lapw1 -up
>> x lapw1 -dn
>> x lapw2 -qtl -up
>> x lapw2 -qtl -dn
>> x tetra -up
>> x tetra -dn
>>
>> am i missing something?
>> any help will be appreciated.
>>
>> Thanks,
>>
>> *Soumen Kumar Bag*
>> *Physical Science Dept.*
>> *IISC*
>>
>>
>>
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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] gap problem in GGA+ U calculation of AFM NiO

[Peter Blaha]

Yes, you miss the   -orb   option in the lapw1 lines.

checkoutthe file   :log to see how the scf calculations is done in 
the individual steps.



Am 29.12.2015 um 08:26 schrieb Soumen Bag:

Dear User and expert,

I am doing GGA+U calculation of AFM NiO. I am using the structure file
given in SRC and NiO.inorb as mentioned in user guide.


my NiO.scf file showing gap around 3.7 ev but when i plot the dos gap is
showing around 1.3 ev. i used following steps for dos calculation.
x lapw1 -up
x lapw1 -dn
x lapw2 -qtl -up
x lapw2 -qtl -dn
x tetra -up
x tetra -dn

am i missing something?
any help will be appreciated.

Thanks,

*Soumen Kumar Bag*
*Physical Science Dept.*
*IISC*



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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] gap problem in GGA+ U calculation of AFM NiO

[Soumen Bag]

Dear User and expert,

I am doing GGA+U calculation of AFM NiO. I am using the structure file
given in SRC and NiO.inorb as mentioned in user guide.


my NiO.scf file showing gap around 3.7 ev but when i plot the dos gap is
showing around 1.3 ev. i used following steps for dos calculation.
x lapw1 -up
x lapw1 -dn
x lapw2 -qtl -up
x lapw2 -qtl -dn
x tetra -up
x tetra -dn

am i missing something?
any help will be appreciated.

Thanks,

*Soumen Kumar Bag*
*Physical Science Dept.*
*IISC*
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Re: [Wien] gap

[tran]

Hi,

The problem with MBJ is that it can not be used for surfaces or
monolayers the same way as for usual bulk solids. This is because
the average of grad(rho)/rho in the unit cell [in Eq. (3) of PRL 102, 226401 
(2009)]
has no meaning when there is vacuum in the unit cell. The only thing you
can do is to fix the value of c [Eq. (3)] by creating case.in0abp (see
user's guide for explanations). You can fix c to the value of the
corresponding bulk solid for instance.

Beside this technical problem, we observed that for monolayer
h-BN and MoS2, MBJ does not really increase the band gap with respect
to PBE.

F. Tran

On Fri, 13 Nov 2015, Brik Hamida wrote:


Hi

Im working on  electronic structure  of monolayer material. I  used GGA and MBJ 
approaches and the obtained gap is very small  in comparaison with
the experimental result. In the useeguide of wien2k , the authors note that MBJ 
increase the gap of 3D material and not the 2D one.
Please can someone advices me which approach (included in wien2k code) allows 
to increase the gap of the monolayer ??
Thanks in advance
Brik      
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[Wien] gap

[Brik Hamida]

Hi

Im working on  electronic structure  of monolayer material. I  used GGA and
MBJ approaches and the obtained gap is very small  in comparaison with the
experimental result. In the useeguide of wien2k , the authors note that MBJ
increase the gap of 3D material and not the 2D one.
Please can someone advices me which approach (included in wien2k code)
allows to increase the gap of the monolayer ??
Thanks in advance
Brik
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Re: [Wien] GaP NMR chemical shift question

[Robert Laskowski]

Hi,

the two searings are not related. The metal option should only be used when you
have a real metal. GaP is semiconductor.


regards

Robert


On 28 April 2014 PM 10:19:50 Jing-Han Chen wrote:
> Hi, Robert
>
>   Thank you for your suggestion. I did use TETRA for GaP chemical
> shift calculation. The TEMP Fermi method in case.in2 does improve the
> result much better. However, we found that different values of TEMP
> with the same kbT size give different chemical shielding. Should we
> use the same value of TEMP in case.in2 as in metal option? If not, do
> you have any recommendation?
>
> 2014-04-21 1:29 GMT-05:00 Robert Laskowski :
> > Hi,
> >
> > the metal option works only with TEMP Fermi method in in2. Maybe you have 
> > TETRA, in this case Fermi level is shifted by 0.5 Ry, leading to wrong 
> > shielding.
> >
> > regards
> >
> > Robert
> >
> >
> >
> > On 18 April 2014 AM 11:07:27 Jing-Han Chen wrote:
> >> Dear WIEN2k users
> >>
> >>   We tried to use NMR package to verify GaP chemical shift. It has
> >> been known to be a semiconductor and is fcc with one Ga at (0,0,0)and
> >> one P at (1/4,1/4,1/4). We tried to use default and metal option to
> >> obtain Sigma-ISO and it gave us a surprising difference as the
> >> following(11 k points)
> >>
> >> ==> default option <==
> >>
> >> :NMRTOT001  ATOM:   Ga   1  NMR(total/ppm) Sigma-ISO =   1353.09
> >>   Sigma_xx =   1353.09   Sigma_yy =   1353.09   Sigma_zz =   1353.09
> >> :NMRASY001  ATOM:   Ga   1  NMR(total/ppm) ANISO (delta-sigma) =
> >>0.00 ASYM (eta) = 0.000 SPAN =  0.00 SKEW = 1.000
> >>
> >> :NMRTOT002  ATOM:P   2  NMR(total/ppm) Sigma-ISO =377.85
> >>   Sigma_xx =377.85   Sigma_yy =377.85   Sigma_zz =377.85
> >> :NMRASY002  ATOM:P   2  NMR(total/ppm) ANISO (delta-sigma) =
> >>0.00 ASYM (eta) = 0.000 SPAN =  0.00 SKEW = 1.000
> >>
> >> ==> metal option <==
> >>
> >> :NMRTOT001  ATOM:   Ga   1  NMR(total/ppm) Sigma-ISO =   2704.12
> >>   Sigma_xx =   2704.12   Sigma_yy =   2704.12   Sigma_zz =   2704.12
> >> :NMRASY001  ATOM:   Ga   1  NMR(total/ppm) ANISO (delta-sigma) =
> >>0.00 ASYM (eta) = 0.000 SPAN =  0.00 SKEW = 1.000
> >>
> >> :NMRTOT002  ATOM:P   2  NMR(total/ppm) Sigma-ISO =   1082.72
> >>   Sigma_xx =   1082.72   Sigma_yy =   1082.72   Sigma_zz =   1082.72
> >> :NMRASY002  ATOM:P   2  NMR(total/ppm) ANISO (delta-sigma) =
> >>0.00 ASYM (eta) = 0.000 SPAN =  0.00 SKEW = 1.000
> >>
> >>   The difference is more than 1000ppm for Ga atom. We do this test
> >> since we want to understand how metal option works and the proper
> >> usage/parameters.
> >>
> >>   Any suggestion and comment are appreciated.
> >>
> >>
> > --
> > ==
> > Dr. Robert Laskowski
> >
> > Senior Scientist, Materials Science & Engineering Department
> > Institute of High Performance Computing, A*STAR
> > 1 Fusionopolis Way, #16-16, Connexis, Singapore 138632
> > Tel(Off): +65. 64191493 Fax: +65. 64632536
> > =
> >
> > 
> >
> > This email is confidential and may be privileged. If you are not the 
> > intended recipient, please delete it and notify us immediately. Please do 
> > not copy or use it for any purpose, or disclose its contents to any other 
> > person. Thank you.
> > ___
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> > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
>
>
--
==
Dr. Robert Laskowski

Senior Scientist, Materials Science & Engineering Department
Institute of High Performance Computing, A*STAR
1 Fusionopolis Way, #16-16, Connexis, Singapore 138632
Tel(Off): +65. 64191493 Fax: +65. 64632536
=



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Re: [Wien] GaP NMR chemical shift question

[Jing-Han Chen]

Hi, Robert

  Thank you for your suggestion. I did use TETRA for GaP chemical
shift calculation. The TEMP Fermi method in case.in2 does improve the
result much better. However, we found that different values of TEMP
with the same kbT size give different chemical shielding. Should we
use the same value of TEMP in case.in2 as in metal option? If not, do
you have any recommendation?

2014-04-21 1:29 GMT-05:00 Robert Laskowski :
> Hi,
>
> the metal option works only with TEMP Fermi method in in2. Maybe you have 
> TETRA, in this case Fermi level is shifted by 0.5 Ry, leading to wrong 
> shielding.
>
> regards
>
> Robert
>
>
>
> On 18 April 2014 AM 11:07:27 Jing-Han Chen wrote:
>> Dear WIEN2k users
>>
>>   We tried to use NMR package to verify GaP chemical shift. It has
>> been known to be a semiconductor and is fcc with one Ga at (0,0,0)and
>> one P at (1/4,1/4,1/4). We tried to use default and metal option to
>> obtain Sigma-ISO and it gave us a surprising difference as the
>> following(11 k points)
>>
>> ==> default option <==
>>
>> :NMRTOT001  ATOM:   Ga   1  NMR(total/ppm) Sigma-ISO =   1353.09
>>   Sigma_xx =   1353.09   Sigma_yy =   1353.09   Sigma_zz =   1353.09
>> :NMRASY001  ATOM:   Ga   1  NMR(total/ppm) ANISO (delta-sigma) =
>>0.00 ASYM (eta) = 0.000 SPAN =  0.00 SKEW = 1.000
>>
>> :NMRTOT002  ATOM:P   2  NMR(total/ppm) Sigma-ISO =377.85
>>   Sigma_xx =377.85   Sigma_yy =377.85   Sigma_zz =377.85
>> :NMRASY002  ATOM:P   2  NMR(total/ppm) ANISO (delta-sigma) =
>>0.00 ASYM (eta) = 0.000 SPAN =  0.00 SKEW = 1.000
>>
>> ==> metal option <==
>>
>> :NMRTOT001  ATOM:   Ga   1  NMR(total/ppm) Sigma-ISO =   2704.12
>>   Sigma_xx =   2704.12   Sigma_yy =   2704.12   Sigma_zz =   2704.12
>> :NMRASY001  ATOM:   Ga   1  NMR(total/ppm) ANISO (delta-sigma) =
>>0.00 ASYM (eta) = 0.000 SPAN =  0.00 SKEW = 1.000
>>
>> :NMRTOT002  ATOM:P   2  NMR(total/ppm) Sigma-ISO =   1082.72
>>   Sigma_xx =   1082.72   Sigma_yy =   1082.72   Sigma_zz =   1082.72
>> :NMRASY002  ATOM:P   2  NMR(total/ppm) ANISO (delta-sigma) =
>>0.00 ASYM (eta) = 0.000 SPAN =  0.00 SKEW = 1.000
>>
>>   The difference is more than 1000ppm for Ga atom. We do this test
>> since we want to understand how metal option works and the proper
>> usage/parameters.
>>
>>   Any suggestion and comment are appreciated.
>>
>>
> --
> ==
> Dr. Robert Laskowski
>
> Senior Scientist, Materials Science & Engineering Department
> Institute of High Performance Computing, A*STAR
> 1 Fusionopolis Way, #16-16, Connexis, Singapore 138632
> Tel(Off): +65. 64191493 Fax: +65. 64632536
> =
>
> 
>
> This email is confidential and may be privileged. If you are not the intended 
> recipient, please delete it and notify us immediately. Please do not copy or 
> use it for any purpose, or disclose its contents to any other person. Thank 
> you.
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-- 
Jing-Han Chen
Graduate Student
Department of Physics
Texas A&M University
4242 TAMU
College Station TX  77843-4242
jhc...@tamu.edu  / http://people.physics.tamu.edu/jhchen/
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Re: [Wien] GaP NMR chemical shift question

[Robert Laskowski]

Hi,

the metal option works only with TEMP Fermi method in in2. Maybe you have 
TETRA, in this case Fermi level is shifted by 0.5 Ry, leading to wrong 
shielding.

regards

Robert



On 18 April 2014 AM 11:07:27 Jing-Han Chen wrote:
> Dear WIEN2k users
>
>   We tried to use NMR package to verify GaP chemical shift. It has
> been known to be a semiconductor and is fcc with one Ga at (0,0,0)and
> one P at (1/4,1/4,1/4). We tried to use default and metal option to
> obtain Sigma-ISO and it gave us a surprising difference as the
> following(11 k points)
>
> ==> default option <==
>
> :NMRTOT001  ATOM:   Ga   1  NMR(total/ppm) Sigma-ISO =   1353.09
>   Sigma_xx =   1353.09   Sigma_yy =   1353.09   Sigma_zz =   1353.09
> :NMRASY001  ATOM:   Ga   1  NMR(total/ppm) ANISO (delta-sigma) =
>0.00 ASYM (eta) = 0.000 SPAN =  0.00 SKEW = 1.000
>
> :NMRTOT002  ATOM:P   2  NMR(total/ppm) Sigma-ISO =377.85
>   Sigma_xx =377.85   Sigma_yy =377.85   Sigma_zz =377.85
> :NMRASY002  ATOM:P   2  NMR(total/ppm) ANISO (delta-sigma) =
>0.00 ASYM (eta) = 0.000 SPAN =  0.00 SKEW = 1.000
>
> ==> metal option <==
>
> :NMRTOT001  ATOM:   Ga   1  NMR(total/ppm) Sigma-ISO =   2704.12
>   Sigma_xx =   2704.12   Sigma_yy =   2704.12   Sigma_zz =   2704.12
> :NMRASY001  ATOM:   Ga   1  NMR(total/ppm) ANISO (delta-sigma) =
>0.00 ASYM (eta) = 0.000 SPAN =  0.00 SKEW = 1.000
>
> :NMRTOT002  ATOM:P   2  NMR(total/ppm) Sigma-ISO =   1082.72
>   Sigma_xx =   1082.72   Sigma_yy =   1082.72   Sigma_zz =   1082.72
> :NMRASY002  ATOM:P   2  NMR(total/ppm) ANISO (delta-sigma) =
>0.00 ASYM (eta) = 0.000 SPAN =  0.00 SKEW = 1.000
>
>   The difference is more than 1000ppm for Ga atom. We do this test
> since we want to understand how metal option works and the proper
> usage/parameters.
>
>   Any suggestion and comment are appreciated.
>
>
--
==
Dr. Robert Laskowski

Senior Scientist, Materials Science & Engineering Department
Institute of High Performance Computing, A*STAR
1 Fusionopolis Way, #16-16, Connexis, Singapore 138632
Tel(Off): +65. 64191493 Fax: +65. 64632536
=



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[Wien] GaP NMR chemical shift question

[Jing-Han Chen]

Dear WIEN2k users

  We tried to use NMR package to verify GaP chemical shift. It has
been known to be a semiconductor and is fcc with one Ga at (0,0,0)and
one P at (1/4,1/4,1/4). We tried to use default and metal option to
obtain Sigma-ISO and it gave us a surprising difference as the
following(11 k points)

==> default option <==

:NMRTOT001  ATOM:   Ga   1  NMR(total/ppm) Sigma-ISO =   1353.09
  Sigma_xx =   1353.09   Sigma_yy =   1353.09   Sigma_zz =   1353.09
:NMRASY001  ATOM:   Ga   1  NMR(total/ppm) ANISO (delta-sigma) =
   0.00 ASYM (eta) = 0.000 SPAN =  0.00 SKEW = 1.000

:NMRTOT002  ATOM:P   2  NMR(total/ppm) Sigma-ISO =377.85
  Sigma_xx =377.85   Sigma_yy =377.85   Sigma_zz =377.85
:NMRASY002  ATOM:P   2  NMR(total/ppm) ANISO (delta-sigma) =
   0.00 ASYM (eta) = 0.000 SPAN =  0.00 SKEW = 1.000

==> metal option <==

:NMRTOT001  ATOM:   Ga   1  NMR(total/ppm) Sigma-ISO =   2704.12
  Sigma_xx =   2704.12   Sigma_yy =   2704.12   Sigma_zz =   2704.12
:NMRASY001  ATOM:   Ga   1  NMR(total/ppm) ANISO (delta-sigma) =
   0.00 ASYM (eta) = 0.000 SPAN =  0.00 SKEW = 1.000

:NMRTOT002  ATOM:P   2  NMR(total/ppm) Sigma-ISO =   1082.72
  Sigma_xx =   1082.72   Sigma_yy =   1082.72   Sigma_zz =   1082.72
:NMRASY002  ATOM:P   2  NMR(total/ppm) ANISO (delta-sigma) =
   0.00 ASYM (eta) = 0.000 SPAN =  0.00 SKEW = 1.000

  The difference is more than 1000ppm for Ga atom. We do this test
since we want to understand how metal option works and the proper
usage/parameters.

  Any suggestion and comment are appreciated.

-- 
Jing-Han Chen
Graduate Student
Department of Physics
Texas A&M University
4242 TAMU
College Station TX  77843-4242
jhc...@tamu.edu  / http://people.physics.tamu.edu/jhchen/
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Re: [Wien] gap with hybrid functional

[西村 真一]

Dear Dr. Tran,

Thank you for your clear explanation.

> Hartree-Fock Hamiltonian, therefore the number of states in case.vectorhf
> can only be smaller (typically much smaller) than the number of states in
> case.vector.

> It is obviously useless to choose for emax in case.int a value which is
> larger than the energy of the highest state in case.vector(hf).

This is clearly consistent with my result.
I will set the nband to (slightly) larger number to plot the higher energy 
conduction bands,

Thank you very much for your help.

with best regards,
Shinichi Nishimura

On 2013/09/19, at 16:38, t...@theochem.tuwien.ac.at wrote:

> For LDA/GGA calculations, emax in case.in1 determines how many states
> are calculated and stored in case.vector (used for DOS plotting).
> The corresponding energies are printed in case.energy.
> 
> For hybrid calculations (-hf), this is nband in case.inhf which determines
> the number of states stored in case.vectorhf (used for DOS plotting).
> The corresponding energies are in case.energyhf. nband means that nband
> LDA/GGA orbitals in case.vector will be used as basis functions for the
> Hartree-Fock Hamiltonian, therefore the number of states in case.vectorhf
> can only be smaller (typically much smaller) than the number of states in
> case.vector.
> 
> It is obviously useless to choose for emax in case.int a value which is
> larger than the energy of the highest state in case.vector(hf).
> 
> For DOS plotting you need to use -hf:
> x lapw2 -qtl -hf (-up/dn)
> x tetra -hf (-up/dn)
> 
> F. Tran
> 
> For DOS plotting,
> 
> 
> On Thu, 19 Sep 2013, 西村 真一 wrote:
> 
>> Dear Dr. Tran and WIEN2k community,
>> 
>> I have a question related to this topic.
>> 
>> DOS plot with the "-hf" switch is truncated at a lower energy than Emax 
>> value in the case.int file.
>> The Emax in "-hf" mode is determined by the "nband" variable in case.inhf 
>> file?
>> 
>> Could you please tell me the detailed definition of the DOS plot generation 
>> with full hybrid functional calculation?
>> 
>> Thank you in advance
>> 
>> Shinichi Nishimura
>> 
>> 
>> On 2013/09/19, at 1:13, t...@theochem.tuwien.ac.at wrote:
>> 
>>> Hi,
>>> 
>>> For DOS calculation with full hybrid functionals you need to
>>> execute lapw2 and tetra with -hf:
>>> x lapw2 -qtl -hf (-up/dn)
>>> x tetra -hf (-up/dn)
>>> 
>>> Maybe this was the problem. This is not explained in the users's guide,
>>> but we will add a paragraph about that soon.
>>> 
>>> F. Tran
>>> 
>>> On Wed, 18 Sep 2013, abdel Mar.. wrote:
>>> 
 dear Wien2k community,
 i'm interested on the calculation of gap for 4f materials with hybrid 
 functional.
 (1) with onsite B3PW91
 (2) with full hybrid  B3PW91
 for (1)  the value with grep GAP  case.scf  in agreement with  difference 
 betwwen (the top) VB
 and (the bottom) of CB in Total DOS plot, also in agrement with expt. 
 value ~ 3eV
 for (2) i have 2 values
 big one with grep GAP in the scf file   ~ 3.4 eV
 small from total DOS plot ~ 0.8 eV
 can any one tell me please where this difference comes from for the same 
 full hybrid functional
 and between on site and full hybrid functional?
 Regards
 
 M.
>>> ___
>>> 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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Re: [Wien] gap with hybrid functional

[tran]

For LDA/GGA calculations, emax in case.in1 determines how many states
are calculated and stored in case.vector (used for DOS plotting).
The corresponding energies are printed in case.energy.

For hybrid calculations (-hf), this is nband in case.inhf which determines
the number of states stored in case.vectorhf (used for DOS plotting).
The corresponding energies are in case.energyhf. nband means that nband
LDA/GGA orbitals in case.vector will be used as basis functions for the
Hartree-Fock Hamiltonian, therefore the number of states in case.vectorhf
can only be smaller (typically much smaller) than the number of states in
case.vector.

It is obviously useless to choose for emax in case.int a value which is
larger than the energy of the highest state in case.vector(hf).

For DOS plotting you need to use -hf:
x lapw2 -qtl -hf (-up/dn)
x tetra -hf (-up/dn)

F. Tran

For DOS plotting,


On Thu, 19 Sep 2013, 西村 真一 wrote:


Dear Dr. Tran and WIEN2k community,

I have a question related to this topic.

DOS plot with the "-hf" switch is truncated at a lower energy than Emax value 
in the case.int file.
The Emax in "-hf" mode is determined by the "nband" variable in case.inhf file?

Could you please tell me the detailed definition of the DOS plot generation 
with full hybrid functional calculation?

Thank you in advance

Shinichi Nishimura


On 2013/09/19, at 1:13, t...@theochem.tuwien.ac.at wrote:


Hi,

For DOS calculation with full hybrid functionals you need to
execute lapw2 and tetra with -hf:
x lapw2 -qtl -hf (-up/dn)
x tetra -hf (-up/dn)

Maybe this was the problem. This is not explained in the users's guide,
but we will add a paragraph about that soon.

F. Tran

On Wed, 18 Sep 2013, abdel Mar.. wrote:


dear Wien2k community,
i'm interested on the calculation of gap for 4f materials with hybrid 
functional.
(1) with onsite B3PW91
 (2) with full hybrid  B3PW91
for (1)  the value with grep GAP  case.scf  in agreement with  difference 
betwwen (the top) VB
and (the bottom) of CB in Total DOS plot, also in agrement with expt. value ~ 
3eV
for (2) i have 2 values
 big one with grep GAP in the scf file   ~ 3.4 eV
small from total DOS plot ~ 0.8 eV
can any one tell me please where this difference comes from for the same full 
hybrid functional
and between on site and full hybrid functional?
Regards

M.

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Re: [Wien] gap with hybrid functional

[西村 真一]

Dear Dr. Tran and WIEN2k community,

I have a question related to this topic.

DOS plot with the "-hf" switch is truncated at a lower energy than Emax value 
in the case.int file.
The Emax in "-hf" mode is determined by the "nband" variable in case.inhf file?

Could you please tell me the detailed definition of the DOS plot generation 
with full hybrid functional calculation?

Thank you in advance

Shinichi Nishimura


On 2013/09/19, at 1:13, t...@theochem.tuwien.ac.at wrote:

> Hi,
> 
> For DOS calculation with full hybrid functionals you need to
> execute lapw2 and tetra with -hf:
> x lapw2 -qtl -hf (-up/dn)
> x tetra -hf (-up/dn)
> 
> Maybe this was the problem. This is not explained in the users's guide,
> but we will add a paragraph about that soon.
> 
> F. Tran
> 
> On Wed, 18 Sep 2013, abdel Mar.. wrote:
> 
>> dear Wien2k community,
>> i'm interested on the calculation of gap for 4f materials with hybrid 
>> functional.
>> (1) with onsite B3PW91
>>  (2) with full hybrid  B3PW91
>> for (1)  the value with grep GAP  case.scf  in agreement with  difference 
>> betwwen (the top) VB 
>> and (the bottom) of CB in Total DOS plot, also in agrement with expt. value 
>> ~ 3eV
>> for (2) i have 2 values
>>  big one with grep GAP in the scf file   ~ 3.4 eV
>> small from total DOS plot ~ 0.8 eV
>> can any one tell me please where this difference comes from for the same 
>> full hybrid functional
>> and between on site and full hybrid functional?
>> Regards
>>  
>> M.
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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

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Re: [Wien] gap with hybrid functional

[tran]

Hi,

For DOS calculation with full hybrid functionals you need to
execute lapw2 and tetra with -hf:
x lapw2 -qtl -hf (-up/dn)
x tetra -hf (-up/dn)

Maybe this was the problem. This is not explained in the users's guide,
but we will add a paragraph about that soon.

F. Tran

On Wed, 18 Sep 2013, abdel Mar.. wrote:


dear Wien2k community,
i'm interested on the calculation of gap for 4f materials with hybrid 
functional.
(1) with onsite B3PW91
 (2) with full hybrid  B3PW91

for (1)  the value with grep GAP  case.scf  in agreement with  difference 
betwwen (the top) VB 
and (the bottom) of CB in Total DOS plot, also in agrement with expt. value ~ 
3eV

for (2) i have 2 values
 big one with grep GAP in the scf file   ~ 3.4 eV
small from total DOS plot ~ 0.8 eV

can any one tell me please where this difference comes from for the same full 
hybrid functional
and between on site and full hybrid functional?

Regards
 
M.



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[Wien] gap with hybrid functional

[abdel Mar..]

dear Wien2k community,
i'm interested on the calculation of gap for 4f materials with hybrid 
functional.
(1) with onsite B3PW91
 (2) with full hybrid  B3PW91

for (1)  the value with grep GAP  case.scf  in agreement with  difference 
betwwen (the top) VB  
and (the bottom) of CB in Total DOS plot, also in agrement with expt. value ~ 
3eV

for (2) i have 2 values 
 big one with grep GAP in the scf file   ~ 3.4 eV
small from total DOS plot ~ 0.8 eV 

can any one tell me please where this difference comes from for the same full 
hybrid functional 
and between on site and full hybrid functional? 

Regards 
 
M.


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[Wien] gap

[Rocquefelte]

  Band gap is always a matter of what quantity you are looking for: 
electronic conductivity, optical propeties ...

In the present case the band gap obtained in the band structure is the 
fundamental band gap (direct or indirect).
The band gap given by the DOS is certainly smaller, because you do not 
have the information related to the energy dispersion of the bands.

You should also do the difference between the optical band gap and the 
fundamental band gap for instance.

So what is the right value? From a theoretical point of view the right 
value (the more accurate) is the fundamental band gap. However, you must 
think about the fact that a band gap is a useful quantity if it is 
related to a property!
If you are looking to optical properties, the best value will be 
obtained from the dielectric function.
If you are looking at electronic properties ... band structure is 
well-suited ...

Regards

Xavier


Le 17/10/2012 17:26, ben amara imen a ?crit :
> Hello !
>
>  I want to determine the gap's value for my compound. So, I have 
> calculated DOS and structure bands SB. In my case, DOS gives a value , 
> SB gives me  another different value and I have found a another value 
> in case.SCf2 . So I have a three different value of gap 
>
> I want to know the singnification of each value (given by DOS; SB and 
> case.SC2 ) and what's the right value??? I mean what the right value 
>  that I have to choose
>
> Can someone helps me please!
>  And thanks in advance
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

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[Wien] gap

[Parker, David S.]

Ben, the reason there are three different band gaps listed is that there are 
three different k-point meshes used for the scf, band structure and density of 
states calculations (although one can for this use the same mesh as for scf).  
WIEN can only tell you the difference  between the highest occupied eigenvalue 
and the lowest unoccupied eigenvalue, for the chosen k-point mesh.  In the 
limit of an infinitely fine k-mesh this will be the band gap, but of course any 
practical k-point mesh will have a certain finite mesh grid.

What I would recommend doing is to use xcrysden on a relatively fine k-point 
mesh (maybe 20x20x20 at minimum) to plot the Fermi surface to determine the 
location in k-space of the valence band maximum and conduction band minimum.  
Often but not always this will be at a symmetry point; you can then select a 
path in k-space that includes this point (ie. case.klist_band).  Xcrysden will 
actually tell you what the band range is (use a fine k-point mesh) and this 
will give you a good idea of the gap.

Note also that if the VBM and/or CBM do not fall on a symmetry point, the gap 
reported in case.scf (or case.scf2) will virtually always be an overestimate of 
the real gap, and the problem becomes more severe for very dispersive bands. I 
do a lot of calculations for very small gap semiconductors, like 0.1 eV or 
less, and frequently the gap given in case.scf can be 0.1 or even 0.2 eV larger 
than the actual gap.  To sum up: when in doubt, plot the Fermi surface in 
xcrysden and locate the VBM and CBM, then choose a case.klist_band mesh that 
includes these points.  Good luck - David Parker

From: wien-bounces at zeus.theochem.tuwien.ac.at 
[mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of ben amara imen
Sent: Wednesday, October 17, 2012 11:26 AM
To: wien at zeus.theochem.tuwien.ac.at
Subject: [Wien] gap

Hello !

 I want to determine the gap's value for my compound. So, I have calculated DOS 
and structure bands SB. In my case, DOS gives a value , SB gives me  another 
different value and I have found a another value in case.SCf2 . So I have a 
three different value of gap 

I want to know the singnification of each value (given by DOS; SB and case.SC2 
) and what's the right value??? I mean what the right value  that I have to 
choose

Can someone helps me please!
 And thanks in advance
-- next part --
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[Wien] gap

[ben amara imen]

Hello !

 I want to determine the gap's value for my compound. So, I have calculated
DOS and structure bands SB. In my case, DOS gives a value , SB gives me
 another different value and I have found a another value in case.SCf2 . So
I have a three different value of gap 

I want to know the singnification of each value (given by DOS; SB and
case.SC2 ) and what's the right value??? I mean what the right value  that
I have to choose

Can someone helps me please!
 And thanks in advance
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[Wien] "Gap" in the mailing list archive

[Peter Blaha]

You can find them at

http://zeus.theochem.tuwien.ac.at/pipermail/wien/index1.html

(I'm a bit afraid to put this as index.html, since this file will be 
automatically updated regularly. I'm not an "mailman"-expert, and I have 
ome fear that manual change to the original file will either be 
overwritten anyway, or even wore, may lead to problem with the mailinglist)

Juergen Spitaler schrieb:
> In the archives of the wien mailing list (> "digest of previous 
> questions")the months between Oct 2008 and June 2009 are missing, now.Some 
> time ago they where still available. Could they be restored again?
> J?rgen Spitaler
> ___Wien mailing listWien at 
> zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 
-
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] "Gap" in the mailing list archive

[Juergen Spitaler]

In the archives of the wien mailing list (> "digest of previous questions")
the months between Oct 2008 and June 2009 are missing, now.
Some time ago they where still available. Could they be restored again?

J?rgen Spitaler