Re: [Wien] Band structure using HSE06

[shamik chakrabarti]

Ok, thank you Sir.

On Mon, 6 Feb 2023 at 01:01, Peter Blaha  wrote:

> Please read the UG, the section about hybrid DFT.
>
> You need a special procedure and commands for bandstructure with
> hybrid-DFT.
>
>
> Am 05.02.2023 um 18:29 schrieb shamik chakrabarti:
>
> Dear Wien2k users,
>
>I have gotten a converged structure with HSE06
> using 1 k point. The system is simple cubic. Now I want to get the band
> structure. There is a script for using case.klist_band. I can accept it &
> follow the sequence as being given in w2web. My query is do I need to use
> -hf switch during any of the sequence?
>
> with regards,
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
>
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> Phone: +43-158801165300
> Email: peter.bl...@tuwien.ac.at
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-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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Re: [Wien] Band structure using HSE06

[Peter Blaha]

Please read the UG, the section about hybrid DFT.

You need a special procedure and commands for bandstructure with hybrid-DFT.


Am 05.02.2023 um 18:29 schrieb shamik chakrabarti:

Dear Wien2k users,

                           I have gotten a converged structure with 
HSE06 using 1 k point. The system is simple cubic. Now I want to get 
the band structure. There is a script for using case.klist_band. I can 
accept it & follow the sequence as being given in w2web. My query is 
do I need to use -hf switch during any of the sequence?


with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India

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Re: [Wien] Band structure for DFT+U+SO Issues

[Peter Blaha]

2. Then I saved above result and initialized spin orbit with command 
*init_so* and ran the scf again with following command:

*runsp_c_lapw -p -orb -ec 0.1 -cc 0.0001*


I hope you have added-so   for the above line !!!

Below you did 3 important mistakes:

3. Then provided following command to calculate band structure:
*x lapw1 -p -band -up -orb* 
  Remove the -orb above. With SO the orb potantial must be added 
only in lapwso, and not 2 times (in lapw1 AND lapwso)

  And you miss the spin-dn result.
   x lapw1 -p -band -dn (alternatively, you could also copy the 
up to the dn files, but this is more complicated)



*x lapwso -p -up -orb*
once above two are completed, i ran the following command to produce 
.agr file:

*x spaghetti -p -so -orb  this should be:

   x spaghetti -p -so -up



The band structure that I get is full of gibberish (it doesn't even look 
like a band structure).  I also get the following error along with the 
rubbish band structure.


"lapw1' - inilpw aborted unsuccessfully. 'inilpw' - invalid k-point file 
on unit 4"


Please suggest to me if the above steps that I have performed for 
DFT_U+SO are correct.  I have my case.klist_band from xcrysden, and it 
works if I do plain (plus SO) non-magnetic calculation without U


Thank you so much
Karma, University of Groningen




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Re: [Wien] band structure with hybrid functional fails

[pboulet]

All right, thank you for the clarification.

Best,
Pascal

Pascal Boulet
—
Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY
University of Aix-Marseille - Avenue Escadrille Normandie Niemen - F-13013 
Marseille - FRANCE
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Email : pascal.bou...@univ-amu.fr 




> Le 25 janv. 2021 à 19:46, Peter Blaha  a écrit :
> 
>> So in step 2 when I change the grid, should I use both  -redklist and 
>> -newklist or only -redklist?
>> As I understand, redklist is for using a reduced k-mesh for HF while a 
>> larger one is used for the LDA/GGA functional. So then what is the meaning 
>> of newklist and its usage?
> 
> When you create a k-mesh for hybrid-DFT, the script always asks for the 
> k-mesh AND if you want to to use a reduced k-mesh too.
> 
> Depending on this selection, you always have to use/ don't have to use 
> -redklist.
> 
> The -newklist option is just an option to tell the program that in the FIRST 
> new iteration, it should use the "old" hf-vectors when you calculate the HF 
> potential for each new k-point. Otherwise it would try to read the old 
> hf-vectors, but find out that they are NOT on the new k-mesh and stops.
> 
> Remember: for HF you need an old case.vectorhf in order to calculate new 
> eigenvalues. By default, the k-mesh of the new calculation and the old 
> case.vectorhf must be identical (or could be a reduced one with -redklist).
> When you create a new k-mesh, the code needs to know that the old vectorhf 
> files are on a certain k-mesh and -newklist does it.
> 
>> Thanks,
>> Pascal
>> Pascal Boulet
>> —
>> /Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY/
>> University of Aix-Marseille - Avenue Escadrille Normandie Niemen - F-13013 
>> Marseille - FRANCE
>> Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
>> Email : pascal.bou...@univ-amu.fr 
>>> Le 24 janv. 2021 à 17:07, Peter Blaha >> > a écrit :
>>> 
>>> Maybe you made some errors when describing your procedure but in step
>>> 2) you do NOT have -redklist
>>> but in   run_bandplothf  you have -redklist  ?
>>> 
>>> This is not ok.
>>> 
>>> Am 24.01.2021 um 00:32 schrieb pboulet:
 Dear all,
 I am trying to run a band structure calculation but it fails with the 
 error message ‘end-of-file during read of 
 Cu3SbS4_nb50_k121212.weighthf_rbz’. This file is indeed empty (created 
 during the reading process I suppose).
 I have followed the steps:
 1. run SCF with hybrid funct.: run_lapw -p -hf -redklist -mode1 -it -ec 
 0.1 -cc 0.001 -i 40
 with a k-mesh 12x12x12 and a reduced one 2x2x2 (8 k-points)
 2. run a 1-step calculation with hybrid and more k-points: run_lapw -p -hf 
 -newklist -mode1 -it -i 1
 newklist is 6x6x6 (28 k-points)
 3. prepare case.klist_band (bcc template) and case.insp, and run 
 run_bandplothf_lapw -p -redklist -mode1 -qtl
 I have saved the files (save_lapw -d) in specific folders at each steps.
 The :log file contains:
 (x) lapw1 -band -p
 (x) hf -band -p -mode1 -redklist
 (x) lapw2 -hf -band -qtl
 What is wrong in this procedure?
 Thank you for your help,
 Best regards,
 Pascal Boulet
 —
 /Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY/
 University of Aix-Marseille - Avenue Escadrille Normandie Niemen - F-13013 
 Marseille - FRANCE
 Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
 Email :pascal.bou...@univ-amu.fr 
 >
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 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 
 
>>> 
>>> --
>>> --
>>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>>> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
>>> Email:bl...@theochem.tuwien.ac.at    
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>>> SE

Re: [Wien] band structure with hybrid functional fails

[Peter Blaha]

So in step 2 when I change the grid, should I use both  -redklist and 
-newklist or only -redklist?


As I understand, redklist is for using a reduced k-mesh for HF while a 
larger one is used for the LDA/GGA functional. So then what is the 
meaning of newklist and its usage?


When you create a k-mesh for hybrid-DFT, the script always asks for the 
k-mesh AND if you want to to use a reduced k-mesh too.


Depending on this selection, you always have to use/ don't have to use 
-redklist.


The -newklist option is just an option to tell the program that in the 
FIRST new iteration, it should use the "old" hf-vectors when you 
calculate the HF potential for each new k-point. Otherwise it would try 
to read the old hf-vectors, but find out that they are NOT on the new 
k-mesh and stops.


Remember: for HF you need an old case.vectorhf in order to calculate new 
eigenvalues. By default, the k-mesh of the new calculation and the old 
case.vectorhf must be identical (or could be a reduced one with -redklist).
When you create a new k-mesh, the code needs to know that the old 
vectorhf files are on a certain k-mesh and -newklist does it.




Thanks,
Pascal

Pascal Boulet
—
/Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY/
University of Aix-Marseille - Avenue Escadrille Normandie Niemen - 
F-13013 Marseille - FRANCE

Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Email : pascal.bou...@univ-amu.fr 









Le 24 janv. 2021 à 17:07, Peter Blaha > a écrit :


Maybe you made some errors when describing your procedure but in step
2) you do NOT have -redklist
but in   run_bandplothf  you have -redklist  ?

This is not ok.

Am 24.01.2021 um 00:32 schrieb pboulet:

Dear all,
I am trying to run a band structure calculation but it fails with the 
error message ‘end-of-file during read of 
Cu3SbS4_nb50_k121212.weighthf_rbz’. This file is indeed empty 
(created during the reading process I suppose).

I have followed the steps:
1. run SCF with hybrid funct.: run_lapw -p -hf -redklist -mode1 -it 
-ec 0.1 -cc 0.001 -i 40

with a k-mesh 12x12x12 and a reduced one 2x2x2 (8 k-points)
2. run a 1-step calculation with hybrid and more k-points: run_lapw 
-p -hf -newklist -mode1 -it -i 1

newklist is 6x6x6 (28 k-points)
3. prepare case.klist_band (bcc template) and case.insp, and run 
run_bandplothf_lapw -p -redklist -mode1 -qtl

I have saved the files (save_lapw -d) in specific folders at each steps.
The :log file contains:
(x) lapw1 -band -p
(x) hf -band -p -mode1 -redklist
(x) lapw2 -hf -band -qtl
What is wrong in this procedure?
Thank you for your help,
Best regards,
Pascal Boulet
—
/Professor in computational materials chemistry - DEPARTMENT OF 
CHEMISTRY/
University of Aix-Marseille - Avenue Escadrille Normandie Niemen - 
F-13013 Marseille - FRANCE

Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Email :pascal.bou...@univ-amu.fr 
>

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--
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email:bl...@theochem.tuwien.ac.at 
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--
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at
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-

Re: [Wien] band structure with hybrid functional fails

[pboulet]

Thank you, that’s the problem then.

So in step 2 when I change the grid, should I use both  -redklist and -newklist 
or only -redklist?

As I understand, redklist is for using a reduced k-mesh for HF while a larger 
one is used for the LDA/GGA functional. So then what is the meaning of newklist 
and its usage?

Thanks,
Pascal

Pascal Boulet
—
Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY
University of Aix-Marseille - Avenue Escadrille Normandie Niemen - F-13013 
Marseille - FRANCE
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Email : pascal.bou...@univ-amu.fr 









> Le 24 janv. 2021 à 17:07, Peter Blaha  a écrit :
> 
> Maybe you made some errors when describing your procedure but in step
> 2) you do NOT have -redklist
> but in   run_bandplothf  you have -redklist  ?
> 
> This is not ok.
> 
> Am 24.01.2021 um 00:32 schrieb pboulet:
>> Dear all,
>> I am trying to run a band structure calculation but it fails with the error 
>> message ‘end-of-file during read of Cu3SbS4_nb50_k121212.weighthf_rbz’. This 
>> file is indeed empty (created during the reading process I suppose).
>> I have followed the steps:
>> 1. run SCF with hybrid funct.: run_lapw -p -hf -redklist -mode1 -it -ec 
>> 0.1 -cc 0.001 -i 40
>> with a k-mesh 12x12x12 and a reduced one 2x2x2 (8 k-points)
>> 2. run a 1-step calculation with hybrid and more k-points: run_lapw -p -hf 
>> -newklist -mode1 -it -i 1
>> newklist is 6x6x6 (28 k-points)
>> 3. prepare case.klist_band (bcc template) and case.insp, and run 
>> run_bandplothf_lapw -p -redklist -mode1 -qtl
>> I have saved the files (save_lapw -d) in specific folders at each steps.
>> The :log file contains:
>> (x) lapw1 -band -p
>> (x) hf -band -p -mode1 -redklist
>> (x) lapw2 -hf -band -qtl
>> What is wrong in this procedure?
>> Thank you for your help,
>> Best regards,
>> Pascal Boulet
>> —
>> /Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY/
>> University of Aix-Marseille - Avenue Escadrille Normandie Niemen - F-13013 
>> Marseille - FRANCE
>> Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
>> Email : pascal.bou...@univ-amu.fr  
>> >
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>> 
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>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html 
>> 
> 
> -- 
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: bl...@theochem.tuwien.ac.at 
> WIEN2k: http://www.wien2k.at 
> WWW:   http://www.imc.tuwien.ac.at 
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Re: [Wien] band structure with hybrid functional fails

[Peter Blaha]

Maybe you made some errors when describing your procedure but in step
2) you do NOT have -redklist
but in   run_bandplothf  you have -redklist  ?

This is not ok.

Am 24.01.2021 um 00:32 schrieb pboulet:

Dear all,

I am trying to run a band structure calculation but it fails with the 
error message ‘end-of-file during read of 
Cu3SbS4_nb50_k121212.weighthf_rbz’. This file is indeed empty (created 
during the reading process I suppose).


I have followed the steps:
1. run SCF with hybrid funct.: run_lapw -p -hf -redklist -mode1 -it -ec 
0.1 -cc 0.001 -i 40

with a k-mesh 12x12x12 and a reduced one 2x2x2 (8 k-points)
2. run a 1-step calculation with hybrid and more k-points: run_lapw -p 
-hf -newklist -mode1 -it -i 1

newklist is 6x6x6 (28 k-points)
3. prepare case.klist_band (bcc template) and case.insp, and run 
run_bandplothf_lapw -p -redklist -mode1 -qtl


I have saved the files (save_lapw -d) in specific folders at each steps.

The :log file contains:
(x) lapw1 -band -p
(x) hf -band -p -mode1 -redklist
(x) lapw2 -hf -band -qtl

What is wrong in this procedure?

Thank you for your help,
Best regards,

Pascal Boulet
—
/Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY/
University of Aix-Marseille - Avenue Escadrille Normandie Niemen - 
F-13013 Marseille - FRANCE

Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Email : pascal.bou...@univ-amu.fr 










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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
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Re: [Wien] Band structure calculation

[Gavin Abo]

1. The empty error files should be normal [1,2].  The generated empty 
error files are needed by the program so it can determine if something 
killed the executable or not [3].


2. The "LAPW1 - Error" by itself is insufficient.  You need additional 
error information such as an INILPW message [4], traceback (forrtl) 
message [5], etc.  Those can be given in the standard output/error, 
dayfile, etc. [6,7].


[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07743.html
[2] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19354.html
[3] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05279.html
[4] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12328.html
[5] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17321.html
[6] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17317.html
[7] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15549.html


On 12/9/2019 7:03 AM, Santanu Pathak wrote:
  In an calculation with PBE xc, energy values are coming without any 
warning and the error files are generating but are completely empty. 
Whereas band structure calculation is being interrupted due to lapw1 
error, shown in follow.

LAPW1 - Error
0.140u 0.015s 0:00.15 100.0%0+0k 0+5136io 0pf+0w

1. Why these empty error files are generated at all?
2. How can band structure be calculated in this case?

Thank you.
/
/
/Best Regards,/
/Santanu /

Mailtrack 
 
	Sender notified by
Mailtrack 
 
12/09/19, 07:31:51 PM 	





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Re: [Wien] Band structure sensitivity to RMT reduction

[Oleg Rubel]

Dear All,

thank you for the comments and suggestions. It was a silly mistake on 
our end + rigid instructions in the tutorial I made:


1) The structure referred to as "no RMT reduction" was not 0% reduction 
at all (as Peter guessed). It was initialized with

init_lapw -b -vxc 13 -rkmax 7 -numk 300
instead of the tutorial recommendation
init_lapw -b -vxc 13 -red 3 -rkmax 7 -numk 300
leading to R(Ta)=R(As)=2 bohr. There is in fact a lot of interstitial 
space between MT radii and still no core leakage.


2) Because of significantly smaller RMTs compared to the tutorial, the 
Kmax also changed significantly causing a large change in the Fermi 
energy. The resultant Fermi energy becomes 0.917 Ry vs 0.801 Ry in the 
tutorial. Since the band structure is plotted within a narrow energy 
window +/- 1 eV, we saw the adjacent low-energy part of the same band 
structure.


Thank you all for the help once again!

Best regards
Oleg

--
Oleg Rubel (PhD, PEng)
Department of Materials Science and Engineering
McMaster University
JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada
Email: rub...@mcmaster.ca
Tel: +1-905-525-9140, ext. 24094
Web: http://olegrubel.mcmaster.ca

On 2019-11-05 14:00, Peter Blaha wrote:

Dear Oleg,

I cannot reproduce this.

Using RMTs of 2.5 /2.38 (this is what setrmt gives without any 
reduction) I get basically the same band structure as yours with reduction.


Maybe you did not execute setrmt at all and have RMT=2.0 ??  Then the SO 
effect would only be taken partly into account.




Am 05.11.2019 um 18:40 schrieb Oleg Rubel:

Thank you for the comments!

There is no leakage with any reduction used. The init_lapw runs clean 
(no warnings). There are very tiny changes in RMTs when going from 
0.5% to 0% reduction.


Best regards
Oleg


On 11/5/2019 11:43 AM, Laurence Marks wrote:
Remember, SOC is only within the RMTs, see 
http://www.wien2k.at/events/ws2017/notes/Rocquefelte-Relativity-NCM.pdf


N.B., if the RMTs are too large you may also have leakage. For 
instance, with NiO (for instance) if too large an RMT is used for the 
Ni the O 2p states can leak into the Ni RMT which can lead to 
anomalies with +U or -eece.


On Tue, Nov 5, 2019 at 10:28 AM Oleg Rubel > wrote:


    Dear Wien2k Community,

    I compute the band structure of TaAs. The steps are set in the 
tutorial
    file "TaAs topological.pdf" available via the download link 
below. In

    the tutorial, I recommended a 3% RMT reduction even though the
    structural relaxation is not intended. With this settings, it is
    possible to get the band structure (see file "with-SOC.pdf"), 
which is

    very similar to the literature.

    However, if the RMT redirection is skipped during initialization 
(RMT
    redirection = 0), the band structure transforms drastically (see 
file
    "with-SOC.pdf"). It seems that the value of the gap between 
spheres is

    not important. It is important to have it (even 0.5% is OK).
    Interestingly, the presence of a gap between MT spheres affects the
    band
    structure only when SOC is present. The band structure is _not_
    sensitive to the presence of a gap between MT spheres without SOC 
(see

    file "without-SOC.pdf").

    As far as I understand, the wave function is continuous in the value
    and
    slope at the interface between MT region and the interstitial (plane
    wave) region. Perhaps, this condition is not fulfilled in the point
    where two MT spheres touch each other? What I do not understand 
is why

    it has such profound consequences only with SOC? Any thought will be
    appreciated.

    Thank you in advance.

    Best regards
    Oleg

    Files download link (avalable for 7 days):
https://urldefense.proofpoint.com/v2/url?u=https-3A__wetransfer.com_downloads_eabd33ab1535992fd1a610b8423aaf9420191105154634_71ff8dc7d5840ed6b1c9703135c1cb8420191105154634_44d984&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=VggiwdRvos4hS2m6aY8z55ptzMRHvrcvRtpXkOVPX1I&s=z2PxBovEK4VE4a2Q1GsDsNZ2Xi2g5f33dhdv63f6TyY&e= 




    --     Oleg Rubel (PhD, PEng)
    Department of Materials Science and Engineering
    McMaster University
    JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada
    Email: rub...@mcmaster.ca 
    Tel: +1-905-525-9140, ext. 24094
    Web:
https://urldefense.proofpoint.com/v2/url?u=http-3A__olegrubel.mcmaster.ca&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=VggiwdRvos4hS2m6aY8z55ptzMRHvrcvRtpXkOVPX1I&s=CAxx1qmO-zULEZwepo5VowgIZSez-bLvWebZmAuX4Gs&e= 



    ___
    Wien mailing list
    Wien@zeus.theochem.tuwien.ac.at 

https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA

Re: [Wien] Band structure sensitivity to RMT reduction

[Peter Blaha]

Dear Oleg,

I cannot reproduce this.

Using RMTs of 2.5 /2.38 (this is what setrmt gives without any 
reduction) I get basically the same band structure as yours with reduction.


Maybe you did not execute setrmt at all and have RMT=2.0 ??  Then the SO 
effect would only be taken partly into account.




Am 05.11.2019 um 18:40 schrieb Oleg Rubel:

Thank you for the comments!

There is no leakage with any reduction used. The init_lapw runs clean 
(no warnings). There are very tiny changes in RMTs when going from 0.5% 
to 0% reduction.


Best regards
Oleg


On 11/5/2019 11:43 AM, Laurence Marks wrote:
Remember, SOC is only within the RMTs, see 
http://www.wien2k.at/events/ws2017/notes/Rocquefelte-Relativity-NCM.pdf


N.B., if the RMTs are too large you may also have leakage. For 
instance, with NiO (for instance) if too large an RMT is used for the 
Ni the O 2p states can leak into the Ni RMT which can lead to 
anomalies with +U or -eece.


On Tue, Nov 5, 2019 at 10:28 AM Oleg Rubel > wrote:


    Dear Wien2k Community,

    I compute the band structure of TaAs. The steps are set in the 
tutorial

    file "TaAs topological.pdf" available via the download link below. In
    the tutorial, I recommended a 3% RMT reduction even though the
    structural relaxation is not intended. With this settings, it is
    possible to get the band structure (see file "with-SOC.pdf"), 
which is

    very similar to the literature.

    However, if the RMT redirection is skipped during initialization (RMT
    redirection = 0), the band structure transforms drastically (see file
    "with-SOC.pdf"). It seems that the value of the gap between 
spheres is

    not important. It is important to have it (even 0.5% is OK).
    Interestingly, the presence of a gap between MT spheres affects the
    band
    structure only when SOC is present. The band structure is _not_
    sensitive to the presence of a gap between MT spheres without SOC 
(see

    file "without-SOC.pdf").

    As far as I understand, the wave function is continuous in the value
    and
    slope at the interface between MT region and the interstitial (plane
    wave) region. Perhaps, this condition is not fulfilled in the point
    where two MT spheres touch each other? What I do not understand is 
why

    it has such profound consequences only with SOC? Any thought will be
    appreciated.

    Thank you in advance.

    Best regards
    Oleg

    Files download link (avalable for 7 days):

https://urldefense.proofpoint.com/v2/url?u=https-3A__wetransfer.com_downloads_eabd33ab1535992fd1a610b8423aaf9420191105154634_71ff8dc7d5840ed6b1c9703135c1cb8420191105154634_44d984&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=VggiwdRvos4hS2m6aY8z55ptzMRHvrcvRtpXkOVPX1I&s=z2PxBovEK4VE4a2Q1GsDsNZ2Xi2g5f33dhdv63f6TyY&e= 




    --     Oleg Rubel (PhD, PEng)
    Department of Materials Science and Engineering
    McMaster University
    JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada
    Email: rub...@mcmaster.ca 
    Tel: +1-905-525-9140, ext. 24094
    Web:

https://urldefense.proofpoint.com/v2/url?u=http-3A__olegrubel.mcmaster.ca&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=VggiwdRvos4hS2m6aY8z55ptzMRHvrcvRtpXkOVPX1I&s=CAxx1qmO-zULEZwepo5VowgIZSez-bLvWebZmAuX4Gs&e= 



    ___
    Wien mailing list
    Wien@zeus.theochem.tuwien.ac.at 


https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=VggiwdRvos4hS2m6aY8z55ptzMRHvrcvRtpXkOVPX1I&s=68Aa5JdbkdmUkEbmRsVFg0OZrD45Gs1JzgGaPGHHZr0&e= 



    SEARCH the MAILING-LIST at:

https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=VggiwdRvos4hS2m6aY8z55ptzMRHvrcvRtpXkOVPX1I&s=RlX8NwDrxLdClFc5cHnnfCFA8SSyQb-NusaSNuetzh8&e= 






--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 
Corrosion in 4D: www.numis.northwestern.edu/MURI 


Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what 
nobody else has thought"

Albert Szent-Gyorgi

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Re: [Wien] Band structure sensitivity to RMT reduction

[Laurence Marks]

Leakage was a confusing term as it can be confused with core leakage out of
the RMT, which is not what I meant. What I meant is leakage of the valence
states from, in your case, As into the RMT of Ta. For certain with +U/-eece
one has to pay attention to this, I am not sure about with SOC.

N.B. this point comes from Peter originally, due credit being paid.

On Tue, Nov 5, 2019 at 11:41 AM Oleg Rubel  wrote:

> Thank you for the comments!
>
> There is no leakage with any reduction used. The init_lapw runs clean
> (no warnings). There are very tiny changes in RMTs when going from 0.5%
> to 0% reduction.
>
> Best regards
> Oleg
>
>
> On 11/5/2019 11:43 AM, Laurence Marks wrote:
> > Remember, SOC is only within the RMTs, see
> >
> https://urldefense.proofpoint.com/v2/url?u=http-3A__www.wien2k.at_events_ws2017_notes_Rocquefelte-2DRelativity-2DNCM.pdf&d=DwIGaQ&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=eG3mJoYfU7e2JPVGFz_dLvEEM7ezdW_MPnw9L4dNyTk&s=Q1MpOzlw1cixqAZqURZ1D3NyY799VkTz8CvR99OZigw&e=
> >
> > N.B., if the RMTs are too large you may also have leakage. For instance,
> > with NiO (for instance) if too large an RMT is used for the Ni the O 2p
> > states can leak into the Ni RMT which can lead to anomalies with +U or
> > -eece.
> >
> > On Tue, Nov 5, 2019 at 10:28 AM Oleg Rubel  > > wrote:
> >
> > Dear Wien2k Community,
> >
> > I compute the band structure of TaAs. The steps are set in the
> tutorial
> > file "TaAs topological.pdf" available via the download link below. In
> > the tutorial, I recommended a 3% RMT reduction even though the
> > structural relaxation is not intended. With this settings, it is
> > possible to get the band structure (see file "with-SOC.pdf"), which
> is
> > very similar to the literature.
> >
> > However, if the RMT redirection is skipped during initialization (RMT
> > redirection = 0), the band structure transforms drastically (see file
> > "with-SOC.pdf"). It seems that the value of the gap between spheres
> is
> > not important. It is important to have it (even 0.5% is OK).
> > Interestingly, the presence of a gap between MT spheres affects the
> > band
> > structure only when SOC is present. The band structure is _not_
> > sensitive to the presence of a gap between MT spheres without SOC
> (see
> > file "without-SOC.pdf").
> >
> > As far as I understand, the wave function is continuous in the value
> > and
> > slope at the interface between MT region and the interstitial (plane
> > wave) region. Perhaps, this condition is not fulfilled in the point
> > where two MT spheres touch each other? What I do not understand is
> why
> > it has such profound consequences only with SOC? Any thought will be
> > appreciated.
> >
> > Thank you in advance.
> >
> > Best regards
> > Oleg
> >
> > Files download link (avalable for 7 days):
> >
> https://urldefense.proofpoint.com/v2/url?u=https-3A__wetransfer.com_downloads_eabd33ab1535992fd1a610b8423aaf9420191105154634_71ff8dc7d5840ed6b1c9703135c1cb8420191105154634_44d984&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=VggiwdRvos4hS2m6aY8z55ptzMRHvrcvRtpXkOVPX1I&s=z2PxBovEK4VE4a2Q1GsDsNZ2Xi2g5f33dhdv63f6TyY&e=
> >
> >
> > --
> > Oleg Rubel (PhD, PEng)
> > Department of Materials Science and Engineering
> > McMaster University
> > JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada
> > Email: rub...@mcmaster.ca 
> > Tel: +1-905-525-9140, ext. 24094
> > Web:
> >
> https://urldefense.proofpoint.com/v2/url?u=http-3A__olegrubel.mcmaster.ca&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=VggiwdRvos4hS2m6aY8z55ptzMRHvrcvRtpXkOVPX1I&s=CAxx1qmO-zULEZwepo5VowgIZSez-bLvWebZmAuX4Gs&e=
> >
> > ___
> > Wien mailing list
> > Wien@zeus.theochem.tuwien.ac.at  Wien@zeus.theochem.tuwien.ac.at>
> >
> https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=VggiwdRvos4hS2m6aY8z55ptzMRHvrcvRtpXkOVPX1I&s=68Aa5JdbkdmUkEbmRsVFg0OZrD45Gs1JzgGaPGHHZr0&e=
> >
> > SEARCH the MAILING-LIST at:
> >
> https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=VggiwdRvos4hS2m6aY8z55ptzMRHvrcvRtpXkOVPX1I&s=RlX8NwDrxLdClFc5cHnnfCFA8SSyQb-NusaSNuetzh8&e=
> >
> >
> >
> >
> > --
> > Professor Laurence Marks
> > Department of Materials Science and Engineering
> > Northwestern University
> > http://www.numis.northwestern.edu 

Re: [Wien] Band structure sensitivity to RMT reduction

[Fecher, Gerhard]

Hello Oleg
Did you use W2Web to reduce the RMT they should be 2.5000 and 2.3800 (Ta, As) 
without reduction 
and the nearest neighbor distance should then be 4.91549 which is 0.03549 
larger than the sum of the RMTs thus they are not touching spheres.

I can't use your k-path for the bands as I start the calculation from home 
using an iPad and that doesn't come with xcrysden
I do not see much difference in the band structure when using the bcc path 
suggested by W2Web
with SO shows only the expected band splittings compared to the calculation 
without.
(Indeed when reducing rMT by 3 % (2.43 2.31) then the Fermi energy changes, but 
the bandstructure seems to be rather the same)

Note I used batch initialisation with 100 k points and everything else default
Energy window in case.inso -12.0  2.5
SO at all atoms.

Finally: I use Wien2k 19.1


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 Oleg Rubel 
[rub...@mcmaster.ca]
Gesendet: Dienstag, 5. November 2019 18:40
An: wien@zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] Band structure sensitivity to RMT reduction

Thank you for the comments!

There is no leakage with any reduction used. The init_lapw runs clean
(no warnings). There are very tiny changes in RMTs when going from 0.5%
to 0% reduction.

Best regards
Oleg


On 11/5/2019 11:43 AM, Laurence Marks wrote:
> Remember, SOC is only within the RMTs, see
> http://www.wien2k.at/events/ws2017/notes/Rocquefelte-Relativity-NCM.pdf
>
> N.B., if the RMTs are too large you may also have leakage. For instance,
> with NiO (for instance) if too large an RMT is used for the Ni the O 2p
> states can leak into the Ni RMT which can lead to anomalies with +U or
> -eece.
>
> On Tue, Nov 5, 2019 at 10:28 AM Oleg Rubel  <mailto:rub...@mcmaster.ca>> wrote:
>
> Dear Wien2k Community,
>
> I compute the band structure of TaAs. The steps are set in the tutorial
> file "TaAs topological.pdf" available via the download link below. In
> the tutorial, I recommended a 3% RMT reduction even though the
> structural relaxation is not intended. With this settings, it is
> possible to get the band structure (see file "with-SOC.pdf"), which is
> very similar to the literature.
>
> However, if the RMT redirection is skipped during initialization (RMT
> redirection = 0), the band structure transforms drastically (see file
> "with-SOC.pdf"). It seems that the value of the gap between spheres is
> not important. It is important to have it (even 0.5% is OK).
> Interestingly, the presence of a gap between MT spheres affects the
> band
> structure only when SOC is present. The band structure is _not_
> sensitive to the presence of a gap between MT spheres without SOC (see
> file "without-SOC.pdf").
>
> As far as I understand, the wave function is continuous in the value
> and
> slope at the interface between MT region and the interstitial (plane
> wave) region. Perhaps, this condition is not fulfilled in the point
> where two MT spheres touch each other? What I do not understand is why
> it has such profound consequences only with SOC? Any thought will be
> appreciated.
>
> Thank you in advance.
>
> Best regards
> Oleg
>
> Files download link (avalable for 7 days):
> 
> https://urldefense.proofpoint.com/v2/url?u=https-3A__wetransfer.com_downloads_eabd33ab1535992fd1a610b8423aaf9420191105154634_71ff8dc7d5840ed6b1c9703135c1cb8420191105154634_44d984&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=VggiwdRvos4hS2m6aY8z55ptzMRHvrcvRtpXkOVPX1I&s=z2PxBovEK4VE4a2Q1GsDsNZ2Xi2g5f33dhdv63f6TyY&e=
>
>
> --
> Oleg Rubel (PhD, PEng)
> Department of Materials Science and Engineering
> McMaster University
> JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada
> Email: rub...@mcmaster.ca <mailto:rub...@mcmaster.ca>
> Tel: +1-905-525-9140, ext. 24094
> Web:
> 
> https://urldefense.proofpoint.com/v2/url?u=http-3A__olegrubel.mcmaster.ca&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=VggiwdRvos4hS2m6aY8z55ptzMRHvrcvRtpXkOVPX1I&s=CAxx1qmO-zULEZwepo5VowgIZSe

Re: [Wien] Band structure sensitivity to RMT reduction

[Oleg Rubel]

Thank you for the comments!

There is no leakage with any reduction used. The init_lapw runs clean 
(no warnings). There are very tiny changes in RMTs when going from 0.5% 
to 0% reduction.


Best regards
Oleg


On 11/5/2019 11:43 AM, Laurence Marks wrote:
Remember, SOC is only within the RMTs, see 
http://www.wien2k.at/events/ws2017/notes/Rocquefelte-Relativity-NCM.pdf


N.B., if the RMTs are too large you may also have leakage. For instance, 
with NiO (for instance) if too large an RMT is used for the Ni the O 2p 
states can leak into the Ni RMT which can lead to anomalies with +U or 
-eece.


On Tue, Nov 5, 2019 at 10:28 AM Oleg Rubel > wrote:


Dear Wien2k Community,

I compute the band structure of TaAs. The steps are set in the tutorial
file "TaAs topological.pdf" available via the download link below. In
the tutorial, I recommended a 3% RMT reduction even though the
structural relaxation is not intended. With this settings, it is
possible to get the band structure (see file "with-SOC.pdf"), which is
very similar to the literature.

However, if the RMT redirection is skipped during initialization (RMT
redirection = 0), the band structure transforms drastically (see file
"with-SOC.pdf"). It seems that the value of the gap between spheres is
not important. It is important to have it (even 0.5% is OK).
Interestingly, the presence of a gap between MT spheres affects the
band
structure only when SOC is present. The band structure is _not_
sensitive to the presence of a gap between MT spheres without SOC (see
file "without-SOC.pdf").

As far as I understand, the wave function is continuous in the value
and
slope at the interface between MT region and the interstitial (plane
wave) region. Perhaps, this condition is not fulfilled in the point
where two MT spheres touch each other? What I do not understand is why
it has such profound consequences only with SOC? Any thought will be
appreciated.

Thank you in advance.

Best regards
Oleg

Files download link (avalable for 7 days):

https://urldefense.proofpoint.com/v2/url?u=https-3A__wetransfer.com_downloads_eabd33ab1535992fd1a610b8423aaf9420191105154634_71ff8dc7d5840ed6b1c9703135c1cb8420191105154634_44d984&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=VggiwdRvos4hS2m6aY8z55ptzMRHvrcvRtpXkOVPX1I&s=z2PxBovEK4VE4a2Q1GsDsNZ2Xi2g5f33dhdv63f6TyY&e=


-- 
Oleg Rubel (PhD, PEng)

Department of Materials Science and Engineering
McMaster University
JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada
Email: rub...@mcmaster.ca 
Tel: +1-905-525-9140, ext. 24094
Web:

https://urldefense.proofpoint.com/v2/url?u=http-3A__olegrubel.mcmaster.ca&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=VggiwdRvos4hS2m6aY8z55ptzMRHvrcvRtpXkOVPX1I&s=CAxx1qmO-zULEZwepo5VowgIZSez-bLvWebZmAuX4Gs&e=

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--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 
Corrosion in 4D: www.numis.northwestern.edu/MURI 


Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what 
nobody else has thought"

Albert Szent-Gyorgi

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Re: [Wien] Band structure sensitivity to RMT reduction

[Laurence Marks]

Remember, SOC is only within the RMTs, see
http://www.wien2k.at/events/ws2017/notes/Rocquefelte-Relativity-NCM.pdf

N.B., if the RMTs are too large you may also have leakage. For instance,
with NiO (for instance) if too large an RMT is used for the Ni the O 2p
states can leak into the Ni RMT which can lead to anomalies with +U or
-eece.

On Tue, Nov 5, 2019 at 10:28 AM Oleg Rubel  wrote:

> Dear Wien2k Community,
>
> I compute the band structure of TaAs. The steps are set in the tutorial
> file "TaAs topological.pdf" available via the download link below. In
> the tutorial, I recommended a 3% RMT reduction even though the
> structural relaxation is not intended. With this settings, it is
> possible to get the band structure (see file "with-SOC.pdf"), which is
> very similar to the literature.
>
> However, if the RMT redirection is skipped during initialization (RMT
> redirection = 0), the band structure transforms drastically (see file
> "with-SOC.pdf"). It seems that the value of the gap between spheres is
> not important. It is important to have it (even 0.5% is OK).
> Interestingly, the presence of a gap between MT spheres affects the band
> structure only when SOC is present. The band structure is _not_
> sensitive to the presence of a gap between MT spheres without SOC (see
> file "without-SOC.pdf").
>
> As far as I understand, the wave function is continuous in the value and
> slope at the interface between MT region and the interstitial (plane
> wave) region. Perhaps, this condition is not fulfilled in the point
> where two MT spheres touch each other? What I do not understand is why
> it has such profound consequences only with SOC? Any thought will be
> appreciated.
>
> Thank you in advance.
>
> Best regards
> Oleg
>
> Files download link (avalable for 7 days):
>
> https://urldefense.proofpoint.com/v2/url?u=https-3A__wetransfer.com_downloads_eabd33ab1535992fd1a610b8423aaf9420191105154634_71ff8dc7d5840ed6b1c9703135c1cb8420191105154634_44d984&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=VggiwdRvos4hS2m6aY8z55ptzMRHvrcvRtpXkOVPX1I&s=z2PxBovEK4VE4a2Q1GsDsNZ2Xi2g5f33dhdv63f6TyY&e=
>
> --
> Oleg Rubel (PhD, PEng)
> Department of Materials Science and Engineering
> McMaster University
> JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada
> Email: rub...@mcmaster.ca
> Tel: +1-905-525-9140, ext. 24094
> Web:
> https://urldefense.proofpoint.com/v2/url?u=http-3A__olegrubel.mcmaster.ca&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=VggiwdRvos4hS2m6aY8z55ptzMRHvrcvRtpXkOVPX1I&s=CAxx1qmO-zULEZwepo5VowgIZSez-bLvWebZmAuX4Gs&e=
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>


-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: www.numis.northwestern.edu/MURI
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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Re: [Wien] Band structure after a spin-orbit calculation

[Wien2k User]

Dear Prof. Gavin Abo

Thank you very much

Le jeu. 1 août 2019 à 13:13, Gavin Abo  a écrit :

> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06561.html
> On 8/1/2019 5:08 AM, Wien2k User wrote:
>
> Dear Prof. P. Blaha and wien2k users;
>
> How to plot band structures of both spins separately (up and dn) after a
> spin-orbit calculation because I got the same curve for both spins.
>
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Re: [Wien] Band structure after a spin-orbit calculation

[Gavin Abo]

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06561.html

On 8/1/2019 5:08 AM, Wien2k User wrote:

Dear Prof. P. Blaha and wien2k users;

How to plot band structures of both spins separately (up and dn) after 
a spin-orbit calculation because I got the same curve for both spins.


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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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> 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 mailto:husnukar...@gmail.com>>
Reply-To: A Mailing list for WIEN2k users
mailto:wien@zeus.theochem.tuwien.ac.at>>
To: A Mailing list for WIEN2k users
mailto:wien@zeus.theochem.tuwien.ac.at>>
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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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" 
>Reply-To: A Mailing list for WIEN2k users 
>To: A Mailing list for WIEN2k users 
>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

[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" 
Reply-To: A Mailing list for WIEN2k users 
To: A Mailing list for WIEN2k users 
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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Re: [Wien] Band structure calculations using WIENncm code

[Marcelo Barbosa]

Hi

I’m sorry, I misread the email and didn’t notice that you were asking for band 
structure calculations using WIENncm and not WIEN2k, my bad…
I’ve never used it, therefore only one of the experts can help you with that.

Cheers,
Marcelo

> On 30 Jan 2018, at 21:29, Majid Yazdani  wrote:
> 
> Dear Marcelo
> Thank you so much for your reply.
> I downloaded and watched the video you sent via link. This video explains
> the band structure calculations using WIEN2k code, not WIENncm. Are the
> band structure calculations in WIENncm the same as WIEN2k?
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Re: [Wien] Band structure calculations using WIENncm code

[Majid Yazdani]

Dear Marcelo
Thank you so much for your reply.
I downloaded and watched the video you sent via link. This video explains
the band structure calculations using WIEN2k code, not WIENncm. Are the
band structure calculations in WIENncm the same as WIEN2k?
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Re: [Wien] Band structure calculations using WIENncm code

[Marcelo Barbosa]

See this video from one of the WIEN2k lectures given by Prof. Blaha

https://www.youtube.com/watch?v=_2O38qvabZo 


He follows step-by-step the example of TiC that is in the user’s guide, 
including the calculation of the band structure.

This helped me a lot!

Cheers,
Marcelo

> On 30 Jan 2018, at 13:26, Majid Yazdani  wrote:
> 
> 
> ​
> Dear all 
> I compiled the WIENncm ​code using the ifort11 successfully.
> I also performed the scf  and density of states calculations using this code. 
> Now I'm trying to do the band structure calcuations using WIENncm ​code. But, 
> I don't  know how to do it. 
> ​I studied the user guide of this code and searched the mailing list, but I 
> cannot find anything about the band structure calculations.  
> Could you  explain me the band structure plotting with WIENncm code, step by 
> step, please?
> 
> Best regards
> ​M. Yazdani-Kachoei​
> ​
> 
> -- 
> Majid Yazdani Kachoei,
> PhD scholar of Physics
> Department of Physics, Faculty of Science,
> University of Isfahan (UI), Hezar Gerib Avenue,
> 81744 Isfahan, Iran.
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Re: [Wien] band structure

[mitra narimani]

I have tried the simple systems and nanolayers, and I calculated the band
structure of them but I have never run to this problem. please help me
Best regard.

2015-11-22 12:53 GMT+03:30 mitra narimani :

> yes I run x lapw2 -p -c -so -band -qtl, run of each step gives much time
> for example x lapw1 -up ... and x lapwso ...
> while DOS of this calculation is carried out very well and the s, p, d and
> f characters are determined very well.
>
> 2015-11-21 23:29 GMT+03:30 mitra narimani :
>
>> Hi yes, I change the first character corresponding to different atoms and
>> second corresponding to the s, p, d and f orbitals and change the size of
>> heavier plotting but the band structure is the same as before and defult of
>> wien.
>> Note, my supercell has 96 atoms and calculations are carried out by
>> wien2k version13.
>>
>
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Re: [Wien] band structure

[mitra narimani]

yes I run x lapw2 -p -c -so -band -qtl, run of each step gives much time
for example x lapw1 -up ... and x lapwso ...
while DOS of this calculation is carried out very well and the s, p, d and
f characters are determined very well.

2015-11-21 23:29 GMT+03:30 mitra narimani :

> Hi yes, I change the first character corresponding to different atoms and
> second corresponding to the s, p, d and f orbitals and change the size of
> heavier plotting but the band structure is the same as before and defult of
> wien.
> Note, my supercell has 96 atoms and calculations are carried out by wien2k
> version13.
>
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Re: [Wien] band structure

[delamora]

Did you run the line with 'lapw2 -band -qtl, etc'

Have you tried a simple system? because with 96 atoms it is hard to 'play'




De: wien-boun...@zeus.theochem.tuwien.ac.at 
 en nombre de mitra narimani 

Enviado: sábado, 21 de noviembre de 2015 01:59 p. m.
Para: wien@zeus.theochem.tuwien.ac.at
Asunto: [Wien] band structure

Hi yes, I change the first character corresponding to different atoms and 
second corresponding to the s, p, d and f orbitals and change the size of 
heavier plotting but the band structure is the same as before and defult of 
wien.
Note, my supercell has 96 atoms and calculations are carried out by wien2k 
version13.
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Re: [Wien] band structure

[delamora]

0  10.2# jatom, jtype, size  of heavier plotting

Did you change the first character? '0' to the corresponding atom?



De: wien-boun...@zeus.theochem.tuwien.ac.at 
 en nombre de mitra narimani 

Enviado: sábado, 21 de noviembre de 2015 10:53 a. m.
Para: wien@zeus.theochem.tuwien.ac.at
Asunto: [Wien] band structure

Hi dear all
I want to calculate the electronic properties of
Np0.03Sc0.97PdBi compound  by GGA+SO, so I made a supercell 2x2x2 and 
substitute one of Sc atom by Np, for band structur calculation dont have 
problem, but when I want to characterize the s, p, d and f orbitals on band 
structure, the bands thickness dont have any change and also when I want to 
increase the size of symbol plots of all bands (band thickness), the bands 
thickness dont have any change and remain 0.2 (defult), please help me about 
this problem
thanke you very much
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Re: [Wien] band structure in semiconductors

[delamora]

Are you calculating Density of States (DOS) or bands.

In DOS the k-points are widened to give a smooth curve, so Ef is surpassed by a 
little DOS tail.

In the bands Ef should be touching the upper edge of the band.

Saludos


Pablo


De: wien-boun...@zeus.theochem.tuwien.ac.at 
 en nombre de Sahra Sahraii 

Enviado: domingo, 05 de octubre de 2014 04:47 a.m.
Para: wien@zeus.theochem.tuwien.ac.at
Asunto: [Wien] band structure in semiconductors

Dear wien2k users

I'm calculating electronic band structure of some narrow band gap 
semiconductors, according to these calculations the top of the valance band 
locates a bit above the Fermi level , the top of the valance band crosses the 
fermi level, what does it mean? why in these compounds that they are 
semiconductors, the Fermi level is crossed by the valance band.
 Best wishes
Sahraii
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Re: [Wien] Band structure with SO

[delamora]

Dear Dr. Blaha,
Thank you very much.
This issue about 'so' and 'up and dn' is confusing.

And as I asked before about plasma frequency;
The plasma frequency is connected with electrical conductivity;

 (plasma frequency)**2 = const*electrical conductivity

so, if one has a system with strong up/dn difference how one can calculate the 
up and dn plasma frequency separately? Would it be possible?

Pablo de la Mora


De: wien-boun...@zeus.theochem.tuwien.ac.at 
 en nombre de Peter Blaha 

Enviado: viernes, 13 de junio de 2014 02:58 a.m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Band structure with SO

Look at the sequence of programs in case.dayfile (or in :log).
When calculating a spin-polarized bandstructure with so you have to keep
the sequence of the lapw1/lapwso steps:

x lapw1 -band -up   # without -orb, this will be added in the so step
x lapw1 -band -dn

x lapwso -up -orb   # here one adds -orb (but you don't need -band)

x spaghetti -up -so   # and note: the bands show both, spin-up AND dn




--
delamora  wrote:

I am trying to calculate the band structure of a magnetic system and I
having trouble, so I used Ni for a simple system.
I calculate Ni with spin-orbit coupling and Hubbard U:

runsp -so -orb

then I calculate the band structure:

x lapw1 -band -up -orb
x spaghetti -up

then I get a band structure, that is, it is formed by

Ni.klist_band

but if I follow the WIEN2k interface and I put 'so':

x spaghetti -up -so

then the band structure is formed by

Ni.klist

and not by

Ni.klist_band

I suppose that 'x spaghetti' does not need the 'so' option, but it is
included in the interface so I am confused.


--

   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.atWWW:
http://info.tuwien.ac.at/theochem/
--
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Re: [Wien] Band structure with SO

[Peter Blaha]

Look at the sequence of programs in case.dayfile (or in :log).
When calculating a spin-polarized bandstructure with so you have to keep 
the sequence of the lapw1/lapwso steps:


x lapw1 -band -up   # without -orb, this will be added in the so step
x lapw1 -band -dn

x lapwso -up -orb   # here one adds -orb (but you don't need -band)

x spaghetti -up -so   # and note: the bands show both, spin-up AND dn




--
delamora  wrote:

I am trying to calculate the band structure of a magnetic system and I 
having trouble, so I used Ni for a simple system.

I calculate Ni with spin-orbit coupling and Hubbard U:

runsp -so -orb

then I calculate the band structure:

x lapw1 -band -up -orb
x spaghetti -up

then I get a band structure, that is, it is formed by

Ni.klist_band

but if I follow the WIEN2k interface and I put 'so':

x spaghetti -up -so

then the band structure is formed by

Ni.klist

and not by

Ni.klist_band

I suppose that 'x spaghetti' does not need the 'so' option, but it is 
included in the interface so I am confused.



--

  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.atWWW: 
http://info.tuwien.ac.at/theochem/

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Re: [Wien] band structure error

[tran]

It seems that your input file case.insp is not ok.

On Wed, 5 Mar 2014, berber mo wrote:



Dear wien2k community,

I try to calculate band structure with mBJ model installed in wien2K 13.1
with 64 atoms supercell
when I execute x_spaghetti appear this error:
At line 300 of file spag.f (unit = 30, file = 'case.insp')
Fortran runtime error: Bad value during integer read
error:../wien/spaghetti spaghetti.def failed
 best regards,

 
---
---
Berber Mohamed
Applied Materials Laboratory
Research Center
Djillali Liabes University
Sidi Bel Abbes, 22000
Algeria
E-mail:berbermoha...@yahoo.fr
---
-

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Re: [Wien] band structure dependence on symmetry and complex calculation

[venkatesh chandragiri]

Dear Xavier and Blaha,


thanks for your reply. Yes, a dense quantity of bands is also seen in
the primitive structure of Fe2VAl which has around 16 atoms. As Peter
Blaha suggested, back folding of bands is only the reason due to large
unit cell in the primitive case.


Now, i want to remove this back folding of bands. Because it creates
confuse when comparing the band structures while doping. Is it
possible to remove the back folding by modifying the k-path or by any
other means...? If yes, can you please help to do that...


Please, have a look into this article "PHYSICAL REVIEW B 78, 165117

(2008)". Here, i am providing a good example where the authors of
this article have worked on the same structure with doping of Nb in
place of V-atom and compare all band structures with doping effect.
Although, they made 2x2x2 super cell from the space group (225), the
bands are looks in indirect way at gamma and X point which is opposite
to my observation. Does you have any idea, what they might did to
avoid the band folding effects.


Looking forward to your valuable suggestions...


regards,

Ch. venkatesh
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Re: [Wien] band structure dependence on symmetry and complex calculation

[Peter Blaha]

This is related to what is called "backfolding".

Remeber basic solid state theory:

A direct lattice with lattice constant a, has a reciprocal lattice with  b=2pi/a

Now double the direct lattice (a'=2a), the reciprocal lattice b'=2pi/a'= pi/a

Now now "pi/a" referes to the "X" point in the original lattice, but this same 
pi/a
is a full reciprocal lattice vector for the supercell and thus appears at Gamma.

This is called "backfolding" of of the second half of the Gamma-Delta-X branch 
back to
Gamma-Delta(now X')-Gamma.

There fore the original Gamma-X gap is now a direct Gamma-Gamma gap.

Am 28.06.2013 19:18, schrieb venkatesh chandragiri:


Dear wein2k users,

I have calculated the band structure of the Fe2VAl lattice (fm3m, 225) for the 
two cases.

*case one* : using the space group (225) defined structure with three atoms.

*case two* : by seeing the structure of Fe2VAl in xcrysden, i have generated 
the case.struct file with 16 atomic unit cell (8-Fe, 4-V, 4-Al) with a 16 
number of
co-ordinates such that the structure looks same as in *case one*. But, in this 
structure file, i have used space group as a primitive (1).

Using the Powder cell software, i also checked the XRD of the structures from 
the both cases and similar diffraction pattern were found. I run the volume 
optimization and
min positions before running the spin polarized SCF calculation. However, In 
the First case (space group structure), we run the calculation without complex 
(no inversion).
But, in the second case (primitive), we did the calculations with keeping 
complex ON.

Now, i done the spaghetti plots for these two structures. For the space group 
case, we have observed indirect band picture between gamma and X k-points (X 
point will always
followed by gamma). This nature is already reported in the literature also. 
But, for the second case with primitive structure, i have found the direct band 
like picture in
which both band are touching at the gamma point.

In preparing the case.klist and case.klist_band, i have used similar k-point 
co-ordinates for the both cases.

Why the bands above the Fermi level would not shift to x point in the primitive 
case. Is there any effect of removing the symmetry on the band structure even 
though we did
calculations on the similar structure...?

or else in the first case, calculations did with complex OFF while in the 
second case with complex ON. Is this difference will change the band structure 
nature...?

I could not attach the obtained figures, because i sent same mail with figures 
in few days before but it is not published in wien2k mailing list due to 
limitations in the
mail content size.

thanks in advance and waiting for your replies.

regards,

Ch. Venkatesh,
C/o. Prof. V. Srinivas & Dr. S. K. Srivastava
Department of Physics & Meteorology,
IIT Kharagpur.
ph: +91-3222-283848 (Lab)
   +919445909693




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--
-
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pbl...@theochem.tuwien.ac.at
-
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Re: [Wien] band structure dependence on symmetry and complex calculation

[Rocquefelte]

I have the feeling that your problem is related to the Bravais lattice 
which is F-centered and Primitive in the first and second cases.
It is not related to the way the calculation is done (complex or not). 
Indeed, when you are using the space group Foum-3m, WIEN2k is doing the 
calculation in the related primitive cell which is 4-times smaller than 
the F-centered one.
In constrast when you are doing the calculation with the initial 
structure but keeping the P1 symmetry, WIEN2k do the calculation for the 
full-cell. Thus in the reciprocal space the directions will be different 
and thus the path.


On the other hand, could you provide the 2 structures to check that you 
didn't forget atoms in the case of the P1 symmetry calculation.


Best Regards

Xavier



Le 6/28/2013 7:18 PM, venkatesh chandragiri a écrit :


Dear wein2k users,

I have calculated the band structure of the Fe2VAl lattice (fm3m, 225) 
for the two cases.


*case one* : using the space group (225) defined structure with three 
atoms.


*case two* : by seeing the structure of Fe2VAl in xcrysden, i have 
generated the case.struct file with 16 atomic unit cell (8-Fe, 4-V, 
4-Al) with a 16 number of co-ordinates such that the structure looks 
same as in *case one*. But, in this structure file, i have used space 
group as a primitive (1).


Using the Powder cell software, i also checked the XRD of the 
structures from the both cases and similar diffraction pattern were 
found. I run the volume optimization and min positions before running 
the spin polarized SCF calculation. However, In the First case (space 
group structure), we run the calculation without complex (no 
inversion). But, in the second case (primitive), we did the 
calculations with keeping complex ON.


Now, i done the spaghetti plots for these two structures. For the 
space group case, we have observed indirect band picture between gamma 
and X k-points (X point will always followed by gamma). This nature is 
already reported in the literature also. But, for the second case with 
primitive structure, i have found the direct band like picture in 
which both band are touching at the gamma point.


In preparing the case.klist and case.klist_band, i have used similar 
k-point co-ordinates for the both cases.


Why the bands above the Fermi level would not shift to x point in the 
primitive case. Is there any effect of removing the symmetry on the 
band structure even though we did calculations on the similar 
structure...?


or else in the first case, calculations did with complex OFF while in 
the second case with complex ON. Is this difference will change the 
band structure nature...?


I could not attach the obtained figures, because i sent same mail with 
figures in few days before but it is not published in wien2k mailing 
list due to limitations in the mail content size.


thanks in advance and waiting for your replies.

regards,

Ch. Venkatesh,
C/o. Prof. V. Srinivas & Dr. S. K. Srivastava
Department of Physics & Meteorology,
IIT Kharagpur.
ph: +91-3222-283848 (Lab)
  +919445909693




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