Re: [Wien] Band structure and Dos contradiction of an alloy

[hüsnü kara]

Dear Peter Blaha,

Thank you so much, you are all right.

Best Regards,

2018-03-21 15:02 GMT+03:00 Peter Blaha :

> The basic problem is: you are evaluating the DOS (semiconducting or
> metallic) only based on the graphics.
>
> Look into case.outputtup/dn files. You will see that the DOS is just very
> small but clearly non-zero.
>
> There is no contradiction between DOS and bands and the literature is
> wrong.
>
> On 03/21/2018 12:47 PM, hüsnü kara wrote:
>
>> Hi,
>>
>> My struct file and my regular scf result are in addition.
>>
>> Best Regards,​
>> sp2.tar.gz > VTqTr0/view?usp=drive_web>
>> ​
>>
>> 2018-03-21 14:41 GMT+03:00  t...@theochem.tuwien.ac.at>>:
>>
>> Hi, yes attach your files.
>>
>> On Wednesday 2018-03-21 09:55, hüsnü kara wrote:
>>
>> Date: Wed, 21 Mar 2018 09:55:37
>> From: hüsnü kara > >
>> Reply-To: A Mailing list for WIEN2k users
>> > >
>> To: A Mailing list for WIEN2k users
>> > >
>> Subject: [Wien] Band structure and Dos contradiction of an alloy
>>
>>
>> Dear Fabien Tran,
>>
>> I was wrongly in digested mode, so  I couldn`t answer your
>> questions. Now, I turned as non-digested mode.
>>
>> I use normally (20X20X20) 8000 k-mesh, I increased it up to
>> 64000, the result has no changed.
>>
>> I noticed that my first e-mail was wrong. For spin down
>> channels, both (the bandstructure and the dos) give same
>> (metallic)
>> result. This result is consistent with the literature.
>>
>> For spin up channel, the bandstructure is metallic and the dos
>> is semiconducting. The literature claims that the material is
>> semiconducting for spin-up channel.
>>
>> According to these results, I`m wrong for bandstructure
>> calculations but I know that I`m not wrong for bandstructure
>> calculations. So if it is possible, could you check it?
>>
>> I can send you my struct file and my regular scf result.
>>
>> Best Regards,
>>
>> --
>>
>> Hüsnü Kara
>>
>>
>>
>>
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at > ien.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
>> > /index.html>
>>
>>
>>
>>
>> --
>> *
>> *
>> Hüsnü Kara
>>
>> Doktora Öğrencisi/ PhD Candidate
>> Yıldız Teknik Üniversitesi/ Yildiz Technical University
>> İstanbul / Turkey
>>
>>
>>
>> ___
>> 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/wi
>> e...@zeus.theochem.tuwien.ac.at/index.html
>>
>>
> --
>
>   P.Blaha
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
> --
>
> ___
> Wien mailing list
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> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wi
> e...@zeus.theochem.tuwien.ac.at/index.html
>



-- 

Hüsnü Kara

Doktora Öğrencisi/ PhD Candidate
Yıldız Teknik Üniversitesi/ Yildiz Technical University
İstanbul / Turkey
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Re: [Wien] Band structure and Dos contradiction of an alloy

[Peter Blaha]

The basic problem is: you are evaluating the DOS (semiconducting or 
metallic) only based on the graphics.


Look into case.outputtup/dn files. You will see that the DOS is just 
very small but clearly non-zero.


There is no contradiction between DOS and bands and the literature is wrong.

On 03/21/2018 12:47 PM, hüsnü kara wrote:

Hi,

My struct file and my regular scf result are in addition.

Best Regards,​
sp2.tar.gz 


​

2018-03-21 14:41 GMT+03:00 >:


Hi, yes attach your files.

On Wednesday 2018-03-21 09:55, hüsnü kara wrote:

Date: Wed, 21 Mar 2018 09:55:37
From: hüsnü kara >
Reply-To: A Mailing list for WIEN2k users
>
To: A Mailing list for WIEN2k users
>
Subject: [Wien] Band structure and Dos contradiction of an alloy


Dear Fabien Tran,

I was wrongly in digested mode, so  I couldn`t answer your
questions. Now, I turned as non-digested mode.

I use normally (20X20X20) 8000 k-mesh, I increased it up to
64000, the result has no changed.

I noticed that my first e-mail was wrong. For spin down
channels, both (the bandstructure and the dos) give same (metallic)
result. This result is consistent with the literature.

For spin up channel, the bandstructure is metallic and the dos
is semiconducting. The literature claims that the material is
semiconducting for spin-up channel.

According to these results, I`m wrong for bandstructure
calculations but I know that I`m not wrong for bandstructure
calculations. So if it is possible, could you check it?

I can send you my struct file and my regular scf result.

Best Regards,

--

Hüsnü Kara




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--
*
*
Hüsnü Kara

Doktora Öğrencisi/ PhD Candidate
Yıldız Teknik Üniversitesi/ Yildiz Technical University
İstanbul / Turkey



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--

  P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
--
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Re: [Wien] Band structure and Dos contradiction of an alloy

[hüsnü kara]

Hi,

My struct file and my regular scf result are in addition.

Best Regards,​
 sp2.tar.gz

​

2018-03-21 14:41 GMT+03:00 :

> Hi, yes attach your files.
>
> On Wednesday 2018-03-21 09:55, hüsnü kara wrote:
>
> Date: Wed, 21 Mar 2018 09:55:37
>> From: hüsnü kara 
>> Reply-To: A Mailing list for WIEN2k users > at>
>> To: A Mailing list for WIEN2k users 
>> Subject: [Wien] Band structure and Dos contradiction of an alloy
>>
>>
>> Dear Fabien Tran,
>>
>> I was wrongly in digested mode, so  I couldn`t answer your questions.
>> Now, I turned as non-digested mode.
>>
>> I use normally (20X20X20) 8000 k-mesh, I increased it up to 64000, the
>> result has no changed.
>>
>> I noticed that my first e-mail was wrong. For spin down channels, both
>> (the bandstructure and the dos) give same (metallic)
>> result. This result is consistent with the literature.
>>
>> For spin up channel, the bandstructure is metallic and the dos is
>> semiconducting. The literature claims that the material is
>> semiconducting for spin-up channel.
>>
>> According to these results, I`m wrong for bandstructure calculations but
>> I know that I`m not wrong for bandstructure
>> calculations. So if it is possible, could you check it?
>>
>> I can send you my struct file and my regular scf result.
>>
>> Best Regards,
>>
>> --
>>
>> Hüsnü Kara
>>
>>
>>
>>
> ___
> 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
>
>


-- 

Hüsnü Kara

Doktora Öğrencisi/ PhD Candidate
Yıldız Teknik Üniversitesi/ Yildiz Technical University
İstanbul / Turkey


sp.struct
Description: Binary data
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Re: [Wien] Band structure and Dos contradiction of an alloy

[tran]

Hi, yes attach your files.

On Wednesday 2018-03-21 09:55, hüsnü kara wrote:


Date: Wed, 21 Mar 2018 09:55:37
From: hüsnü kara 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: [Wien] Band structure and Dos contradiction of an alloy

Dear Fabien Tran,

I was wrongly in digested mode, so  I couldn`t answer your questions. Now, I 
turned as non-digested mode.

I use normally (20X20X20) 8000 k-mesh, I increased it up to 64000, the result 
has no changed.

I noticed that my first e-mail was wrong. For spin down channels, both (the 
bandstructure and the dos) give same (metallic)
result. This result is consistent with the literature.

For spin up channel, the bandstructure is metallic and the dos is 
semiconducting. The literature claims that the material is
semiconducting for spin-up channel.

According to these results, I`m wrong for bandstructure calculations but I know 
that I`m not wrong for bandstructure
calculations. So if it is possible, could you check it?

I can send you my struct file and my regular scf result.

Best Regards,

--

Hüsnü Kara



___
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http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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Re: [Wien] Band structure and Dos contradiction of an alloy

[Fecher, Gerhard]

Sorry, I missed that the bandstructure was metallic and the DOS semiconducting,
but this case I did never see when the Fermi energy was given correctly in 
case.insp.

Ciao
Gerhard

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


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

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von 
t...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at]
Gesendet: Montag, 19. März 2018 10:41
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Band structure and Dos contradiction of an alloy

This should not be the problem since spaghetti gives no gap.

On Monday 2018-03-19 10:38, Fecher, Gerhard wrote:

>Date: Mon, 19 Mar 2018 10:38:31
>From: "Fecher, Gerhard" <fec...@uni-mainz.de>
>Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
>To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
>Subject: Re: [Wien] Band structure and Dos contradiction of an alloy
>
> Did you check the spaghettis for all relevant directions ?
> If not, plot the band structure for other directions.
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> 
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
> 
> Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von hüsnü kara 
> [husnukar...@gmail.com]
> Gesendet: Montag, 19. März 2018 08:58
> An: A Mailing list for WIEN2k users
> Betreff: [Wien] Band structure and Dos contradiction of an alloy
>
> Dear Peter Blaha and Fabien Tran,
>
> I study on an alloy, its bandstructure and dos are in contradiction. 
> Bandstructure tells that it is metallic, dos tells that it is semiconducting.
>
> I sent your official e-mails bandstructure graphics, dos graphics, related 
> struct file and converged SCF cycle result.  Please, could you check these 
> results?
>
> Best Regards,
>
> --
>
> Hüsnü Kara
>
>
> ___
> 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] Band structure and Dos contradiction of an alloy

[tran]

This should not be the problem since spaghetti gives no gap.

On Monday 2018-03-19 10:38, Fecher, Gerhard wrote:


Date: Mon, 19 Mar 2018 10:38:31
From: "Fecher, Gerhard" <fec...@uni-mainz.de>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
Subject: Re: [Wien] Band structure and Dos contradiction of an alloy

Did you check the spaghettis for all relevant directions ?
If not, plot the band structure for other directions.

Ciao
Gerhard

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


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

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von hüsnü kara 
[husnukar...@gmail.com]
Gesendet: Montag, 19. März 2018 08:58
An: A Mailing list for WIEN2k users
Betreff: [Wien] Band structure and Dos contradiction of an alloy

Dear Peter Blaha and Fabien Tran,

I study on an alloy, its bandstructure and dos are in contradiction. 
Bandstructure tells that it is metallic, dos tells that it is semiconducting.

I sent your official e-mails bandstructure graphics, dos graphics, related 
struct file and converged SCF cycle result.  Please, could you check these 
results?

Best Regards,

--

Hüsnü Kara


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Re: [Wien] Band structure and Dos contradiction of an alloy

[Fecher, Gerhard]

Did you check the spaghettis for all relevant directions ?
If not, plot the band structure for other directions. 

Ciao
Gerhard

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


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

Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von hüsnü kara 
[husnukar...@gmail.com]
Gesendet: Montag, 19. März 2018 08:58
An: A Mailing list for WIEN2k users
Betreff: [Wien] Band structure and Dos contradiction of an alloy

Dear Peter Blaha and Fabien Tran,

I study on an alloy, its bandstructure and dos are in contradiction. 
Bandstructure tells that it is metallic, dos tells that it is semiconducting.

I sent your official e-mails bandstructure graphics, dos graphics, related 
struct file and converged SCF cycle result.  Please, could you check these 
results?

Best Regards,

--

Hüsnü Kara


___
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Re: [Wien] Band structure and Dos contradiction of an alloy

[tran]

Hi,

Have you tried a denser k-mesh for the DOS?
What is the value of the gap with the DOS?

FT

On Monday 2018-03-19 08:58, hüsnü kara wrote:


Date: Mon, 19 Mar 2018 08:58:13
From: hüsnü kara 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
Subject: [Wien] Band structure and Dos contradiction of an alloy

Dear Peter Blaha and Fabien Tran,

I study on an alloy, its bandstructure and dos are in contradiction.
Bandstructure tells that it is metallic, dos tells that it is
semiconducting.

I sent your official e-mails bandstructure graphics, dos graphics, related
struct file and converged SCF cycle result.  Please, could you check these
results?

Best Regards,

--

Hüsnü Kara



___
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