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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>
> --
> ---
> Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-158801165300
> Email: peter.bl...@tuwien.ac.at
> WWW:   http://www.imc.tuwien.ac.at  WIEN2k: http://www.wien2k.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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Phone: +43-158801165300
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[Wien] Band structure using HSE06

[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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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
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[Wien] Band structure for DFT+U+SO Issues

[Tenzin, K.]

Hello Experts
I am using WIEN2k_21.1 on the slurm cluster (intel) system.  I have a
question with regard to plotting band structure for DFT+U+SO.  I have a
non-magnetic system and I am trying to add U correction with spin -orbit
interaction. Following are what I did so far:

1. Initialized as a spin-polarized system but with all atoms as -nm in
instgen. Then I initialized the U correction with command *init_orb -orb*.
Following command is used to run the scf calculation:
*runsp_c_lapw -p -orb -ec 0.1 -cc 0.0001*

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 do not seem to get any error for above two steps

3. Then provided following command to calculate band structure:
*x lapw1 -p -band -up -orb*
*x lapwso -p -up -orb*
once above two are completed, i ran the following command to produce .agr
file:
*x spaghetti -p -so -orb*

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 
 >
 ___
 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    
>>> WIEN2k:http://www.wien2k.at 
>>> WWW: http://www.imc.tuwien.ac.at 
>>> -
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>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien 
>>> 
>>> 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 
   WIEN2k:http://www.wien2k.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
WWW:   http://www.imc.tuwien.ac.at
-

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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>> 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 
> 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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--
--
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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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[Wien] band structure with hybrid functional fails

[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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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 /

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[Wien] Band structure calculation

[Santanu Pathak]

  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 *

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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= 



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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= 



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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]

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=
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
>
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> SEARCH the MAILING-LIST at:
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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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[Wien] Band structure sensitivity to RMT reduction

[Oleg Rubel]

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://wetransfer.com/downloads/eabd33ab1535992fd1a610b8423aaf9420191105154634/71ff8dc7d5840ed6b1c9703135c1cb8420191105154634/44d984

--
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
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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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>
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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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[Wien] Band structure after a spin-orbit calculation

[Wien2k User]

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 <https://drive.google.com/file/d/1nW4EQm_NITlw-O55srh0SXnVvZ
>> 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 > <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
>>
>>
>>
>>
>> ___
>> Wien mailing list
>> Wien@zeus.theochem.tuwien.ac.at <mailto:w...@zeus.theochem.tuw
>> ien.ac.at>
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> <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
>> <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
>>
>>
>>
>> ___
>> 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
> 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
>



-- 

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 
<https://drive.google.com/file/d/1nW4EQm_NITlw-O55srh0SXnVvZVTqTr0/view?usp=drive_web>

​

2018-03-21 14:41 GMT+03:00 <mailto: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 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
<https://drive.google.com/file/d/1nW4EQm_NITlw-O55srh0SXnVvZVTqTr0/view?usp=drive_web>
​

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
>>
>>
>>
>>
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> 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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[Wien] Band structure and Dos contradiction of an alloy

[hüsnü kara]

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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[Wien] Band structure and Dos contradiction of an alloy

[hüsnü kara]

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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[Wien] Band structure calculations using WIENncm code

[Majid Yazdani]

​
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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[Wien] band structure of supercell

[mitra narimani]

Hi dear Belaha
 I carried out anything that you and your coworkers said but I didnt reach
to any conclusion aboat my problem, I work with wien2k version 13.1.  Is
maybe this problem from this version of wien2k? I used number 2 for line
switch, the problem of my band structure is that in line
0 1 0.2 # jatom, jtype, size of heavier plotting
when I changed the jatom (0 to 1,2,3,4,...) or jtype (1 to 2,3,4,...) or
size of heavior plotting (0.2 to 2,3,4,5,...), my band structure doesnt
have any change and remain same as defult and s, p, d, f characters not be
shown, however I run x lapw2 -p -c -so -band -qtl.My case has 96 atoms with
impurity doped it by 3%. my k-point is 350, RmtKmax=8.5 and Gmax=12.5.
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[Wien] band structure of supercell

[mitra narimani]

I used number 2 for line switch, the problem of my band structure is that
in line
0 1 0.2 # jatom, jtype, size of heavier plotting
when I change the jatom or jtype or size of heavior plotting, my band
structure doesnt have any change and remain same as defult and s, p, d, f
characters not be shown, however I run x lapw2 -p -c -so -band -qtl.My case
has 96 atoms with impurity doped it by 3%. Is the version 14.2 able to
solve this problem which you suggest me before?
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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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[Wien] band structure

[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]

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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[Wien] band structure

[mitra narimani]

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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[Wien] band structure in semiconductors

[Sahra Sahraii]

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 
wishesSahraii___
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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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[Wien] band structure error

[berber mo]

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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[Wien] Band Structure Calculation

[hüsnü kara]

Dear Mr./Mrs./Miss.

I just started to use WIEN2k. I got structure optimization for TiC. Now, I
study to get band structure with SCF Calculation including SOC(spin-orbit
coupling) and non-SOC. Please help me?

Best regards,
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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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[Wien] band structure dependence on symmetry and complex calculation

[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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[Wien] Band structure not similar with DOS in LSDA+U+SOC

[SANJAY KUMAR SINGH]

Respected Prof. P Balha Sir and all wien2k users,

I am facing a problem with LSDA+U+SOC calculation.
When i am computing band structure and DOS then it seem different
means position of all flat f-bands in band structure  are not at same
position in DOS.
Please comment on my issue.



Regards,

*"DO HELP WHO NEED HELP"*

*

*

*SANJAY KUMAR SINGH*

SCHOOL OF STUDIES IN PHYSICS

JIWAJI UNIVERSITY, GWALIOR - 474 011

MADHYA PRADESH, INDIA

Mobile : +91-9229979962

PHONE  : +91-751-2442781,  (Office)

FAX  : +91-751-2442784
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[Wien] Band structure not similar with DOS in LSDA+U+SOC

[Peter Blaha]

Most likely a mistake from your side, but it is hard to guess ...

Most likely you forgot a switch   -so  -orb   in some of the programs when
doing DOS or bands 

Am 16.03.2013 08:57, schrieb SANJAY KUMAR SINGH:
> Respected Prof. P Balha Sir and all wien2k users,
>
> I am facing a problem with LSDA+U+SOC calculation.
> When i am computing band structure and DOS then it seem different
> means position of all flat f-bands in band structure  are not at same  
> position in DOS.
> Please comment on my issue.
>
>
>
> Regards,
>
> /*"DO HELP WHO NEED HELP"*/
>
> /
> /
> /
> /
>
> /SANJAY KUMAR SINGH/
>
> SCHOOL OF STUDIES IN PHYSICS
>
> JIWAJI UNIVERSITY, GWALIOR - 474 011
>
> MADHYA PRADESH, INDIA
>
> Mobile : +91-9229979962
>
> PHONE  : +91-751-2442781,  (Office)
>
> FAX  : +91-751-2442784
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://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] Band structure after mBJ potential

[Jameson Maibam]

Dear wien2k users
I have calculated the mBJ potential of monoclinic ZrO2 which has a band gap of 
~6.0ev in experimental findings as well as in earlier reported GW calculation 
with the help of the procedures given in the userguide of wien11.1. ZrO2 with 
the help of ordinary LSDA?is calculated differently. I have found that the 
bandstructures of these two looks exactly the same and are naer about 4ev.?It 
seems that mBJ potential work has no contribution. Kinly help me.

Yours sincerely
Jameson Maibam
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[Wien] band structure

[Rocquefelte]

The table 4.2 of the userguide (p. 35) gives you some hints. In 
particular, the main input file for spaghetti is case.output1.
It provides the energy of each bands along the k-path you have defined 
(x lapw1 -band).

Regards

Xavier



On 02/23/2012 09:25 PM, Saba Sabeti wrote:
> Dear all users,
> Greetings,
> I wondered if you could help me in answering some questions about 
> spaghetti output and the bandstructure input file that I think it 
> should be case.outputsp
> If I am right and case.outputsp is the relevant file, please help me 
> in reading this file to gain the exact measure of the gaps and other 
> information.
> Furthermore, would you please help me in recognizing the bands? For 
> example I don't know how it is possible to recognize gamma 7 and gamma 
> 6 -two 2-fold degenerate bands- in topological insulator's bandstructure.
> Regards
> --Saba Sabetti
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

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[Wien] band structure

[Saba Sabeti]

 
Dear all users,
Greetings,
I wondered if you could help me in
answering some questions  about  spaghetti output and the
bandstructure input file that I think it should be case.outputsp
If I am right and case.outputsp is the
relevant file, please help me in reading this file to gain the exact
measure of the gaps and other information.
Furthermore, would you please help me
in recognizing the bands? For example I don't know how it is possible
to recognize gamma 7 and gamma 6 -two 2-fold degenerate bands- in
topological insulator's bandstructure.
Regards
--Saba Sabetti
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[Wien] band structure

[Gerhard Fecher]

what do you mean with "I don't get correct results" ?

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

Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at 
zeus.theochem.tuwien.ac.at]" im Auftrag von "Saba Sabeti 
[raskolnikof6028 at yahoo.com]
Gesendet: Freitag, 3. Februar 2012 22:37
An: wien at zeus.theochem.tuwien.ac.at
Betreff: [Wien] band structure

Dear all users,
I'm calculating the band structure of some topological half heuslers. All of 
the calculations run without any error, however I found wrong result on my band 
structure. If somebody helps me to correct them, I would be so thankful.
First of all, in spite of seeing the essential band inversion, the gamma7 is 
not drawn!
In addition, when I insert SO interaction(without spin polarization),in the 
absence of any error, I don't get correct results; and when I insert SO (with 
spin polarization),there's some errors in lapw2!
I want to know if I should insert any change or further information in "band 
structure" step or not. Or it may be because of some wrong information in 
initso_lapw step?
thank you so much in advance

[Wien] band structure

[Saba Sabeti]

Dear all users, 

I'm calculating the band structure of some topological half heuslers. All of 
the calculations run without any error, however I found wrong result on my band 
structure. If somebody helps me to correct them, I would be so thankful.
First of all, in spite of seeing the essential band inversion, the gamma7 is 
not drawn!
In addition, when I insert SO interaction(without spin polarization),in the 
absence of any error, I don't get correct results; and when I insert SO (with 
spin polarization),there's some errors in lapw2!

I want to know if I should insert any change or further information in "band 
structure" step or not. Or it may be because of some wrong information in 
initso_lapw step?

thank you so much in advance
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[Wien] band structure for spin orbit coupling

[Peter Blaha]

I answered this just a couple of days ago:

irrep is NOT incompatible with SO in general, but only in the special
case of using "relativistic LOs." (defined in case.inso)

These RLOs do NOT affect the band structure (only E-total) and for the band 
structure you can
make a lapwso calculation without them.

Am 01.02.2012 04:25, schrieb Yundi Quan:
> Hi, All,
> I heard that x irrep is incompatible  with spin-orbit calculation. Thus is 
> there a way for me to obtain a continuous band structure for spin-orbit 
> calculations. I have
> tried the following but failed.
> 1) using irrep -so and x spaghetti -so. It always gives me error messages.
> 2) without using any case.irrep file or case.irrepso files. Then I cannot get 
> a continuous plot.
>
>
> Yundi
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://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] band structure for spin orbit coupling

[Yundi Quan]

Hi, All,
I heard that x irrep is incompatible  with spin-orbit calculation. Thus is
there a way for me to obtain a continuous band structure for spin-orbit
calculations. I have tried the following but failed.
1) using irrep -so and x spaghetti -so. It always gives me error messages.
2) without using any case.irrep file or case.irrepso files. Then I cannot
get a continuous plot.


Yundi
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[Wien] band structure plot problem again

[王静]

Thanks. I have plotted it out. Thanks very much.




wangjingjing at ciac.jl.cn
??2011-11-14

[Wien] band structure plot problem again

[王静]

Sir,

  The band structure from my GGA+SOC+U calculation is strange. It is divided to 
several longitudinal thin rectangle instead of an integrated 2D plan. I have 
succeed in plotting band structure from GGA and GGA+SOC method. My steps are as 
following (GGA+SOC+U): 
x lapwso ?Cband ?Cup ?Corb ?Cp 
edit case.insp
x spaghetti ?Cup ?Cso ?Corb ?Cp 
plot bandstructure 
In this process no error occurred.
I do not know whether the description on the band structure is clear. I tried 
to attache it but failed for size limited. 
Thanks for any help!





wangjingjing at ciac.jl.cn
2011-11-13

[Wien] band structure plot problem again

[Peter Blaha]

You are missing in your description:

Generation of case.klist_band (from templates, xcrysden or by hand)

x lapw1 -up -p -band
x lapw1 -dn -p -band

Otherwise, you use in lapwso the eigenvectors with the k-mesh of the normals 
scf cycle.

Am 13.11.2011 03:26, schrieb ??:
> Sir,
>
>The band structure from my GGA+SOC+U calculation is strange. It is divided 
> to several longitudinal thin rectangle instead of an integrated 2D plan. I 
> have succeed in plotting band structure from GGA and GGA+SOC method. My steps 
> are as following (GGA+SOC+U):
> x lapwso ?band ?up ?orb ?p
> edit case.insp
> x spaghetti ?up ?so ?orb ?p
> plot bandstructure
> In this process no error occurred.
> I do not know whether the description on the band structure is clear. I tried 
> to attache it but failed for size limited.
> Thanks for any help!
>
>
>   
>
>
> wangjingjing at ciac.jl.cn
> ??2011-11-13
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://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] band structure

[Peter Blaha]

Did you put EF (instead of xxx) into case.insp ??

Am 26.10.2011 01:50, schrieb vandao at urisan.tche.br:
>
> Dear users, I'm having trouble calculating the band structure, is emerging
> the following error:
>
>
>
>   number of k-points read in case.vector=  51
> forrtl: severe (59): list-directed I/O syntax error, unit 5, file
> /home/vandao/WIEN2k/Artur/Teste_Fe/Teste_Fe.insp
> Image  PCRoutineLineSource
> spaghetti  080C855D  Unknown   Unknown  Unknown
> spaghetti  080C7AD5  Unknown   Unknown  Unknown
> spaghetti  080A2928  Unknown   Unknown  Unknown
> spaghetti  08094F3A  Unknown   Unknown  Unknown
> spaghetti  0809485B  Unknown   Unknown  Unknown
> spaghetti  08075679  Unknown   Unknown  Unknown
> spaghetti  08053FC2  inview_32  inview.f
> spaghetti  08057FDD  MAIN__363  spag.f
> spaghetti  080482A1  Unknown   Unknown  Unknown
> spaghetti  080D3800  Unknown   Unknown  Unknown
> spaghetti  08048161  Unknown   Unknown  Unknown
> 0.0u 0.0s 0:00.01 100.0% 0+0k 0+32io 0pf+0w
> error: command   /WIENROOT/spaghetti upspaghetti.def   failed
>
>
>
>
>
>
>   Step your help
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://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] band structure

[Gerhard Fecher]

Check the file Teste_Fe.insp
maybe you have some typo in this file

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

Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at 
zeus.theochem.tuwien.ac.at]" im Auftrag von "vandao at urisan.tche.br 
[vandao at urisan.tche.br]
Gesendet: Mittwoch, 26. Oktober 2011 01:50
Bis: wien at zeus.theochem.tuwien.ac.at
Betreff: [Wien] band structure

Dear users, I'm having trouble calculating the band structure, is emerging
the following error:



 number of k-points read in case.vector=  51
forrtl: severe (59): list-directed I/O syntax error, unit 5, file
/home/vandao/WIEN2k/Artur/Teste_Fe/Teste_Fe.insp
Image  PCRoutineLineSource
spaghetti  080C855D  Unknown   Unknown  Unknown
spaghetti  080C7AD5  Unknown   Unknown  Unknown
spaghetti  080A2928  Unknown   Unknown  Unknown
spaghetti  08094F3A  Unknown   Unknown  Unknown
spaghetti  0809485B  Unknown   Unknown  Unknown
spaghetti  08075679  Unknown   Unknown  Unknown
spaghetti  08053FC2  inview_32  inview.f
spaghetti  08057FDD  MAIN__363  spag.f
spaghetti  080482A1  Unknown   Unknown  Unknown
spaghetti  080D3800  Unknown   Unknown  Unknown
spaghetti  08048161  Unknown   Unknown  Unknown
0.0u 0.0s 0:00.01 100.0% 0+0k 0+32io 0pf+0w
error: command   /WIENROOT/spaghetti upspaghetti.def   failed






 Step your help

___
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

[Wien] band structure

[van...@urisan.tche.br]

Dear users, I'm having trouble calculating the band structure, is emerging
the following error:



 number of k-points read in case.vector=  51
forrtl: severe (59): list-directed I/O syntax error, unit 5, file
/home/vandao/WIEN2k/Artur/Teste_Fe/Teste_Fe.insp
Image  PCRoutineLineSource
spaghetti  080C855D  Unknown   Unknown  Unknown
spaghetti  080C7AD5  Unknown   Unknown  Unknown
spaghetti  080A2928  Unknown   Unknown  Unknown
spaghetti  08094F3A  Unknown   Unknown  Unknown
spaghetti  0809485B  Unknown   Unknown  Unknown
spaghetti  08075679  Unknown   Unknown  Unknown
spaghetti  08053FC2  inview_32  inview.f
spaghetti  08057FDD  MAIN__363  spag.f
spaghetti  080482A1  Unknown   Unknown  Unknown
spaghetti  080D3800  Unknown   Unknown  Unknown
spaghetti  08048161  Unknown   Unknown  Unknown
0.0u 0.0s 0:00.01 100.0% 0+0k 0+32io 0pf+0w
error: command   /WIENROOT/spaghetti upspaghetti.def   failed






 Step your help

[Wien] band structure

[Peter Blaha]

Yes, you can do it simultaneously.

Am 08.09.2011 13:49, schrieb Lukasz Plucinski:
> Dear Wien2k experts,
>
> I am running spin-polarized case, with pre-compiled binaries in single-CPU 
> mode on older double-CPU Linux machine.
>
> I need calculate band structure on the mesh of k-points for 
> Fermi/constant-energy surface cut simulations. Due to large number of 
> k-points the calculation takes a bit longer than
> for standard high-symmetry directions. Is it allowed to run:
>
> x lapw1 -band -up
> x lapw1 -band -dn
>
> simultaneously ? This way I would use both CPUs and decrease the waiting time.
>
> Regards,
> Lukasz
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

   P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/
--

[Wien] band structure

[Lukasz Plucinski]

  Dear Wien2k experts,

I am running spin-polarized case, with pre-compiled binaries in 
single-CPU mode on older double-CPU Linux machine.

I need calculate band structure on the mesh of k-points for 
Fermi/constant-energy surface cut simulations. Due to large number of 
k-points the calculation takes a bit longer than for standard 
high-symmetry directions. Is it allowed to run:

x  lapw1 -band -up
x  lapw1 -band -dn

simultaneously ? This way I would use both CPUs and decrease the waiting 
time.

Regards,
Lukasz

[Wien] band structure of Bi2Te3

[Min Wook OH]

You may consider spin-orbital interaction in your calculation.
Without SOI, you will have direct gap for Bi2Te3. However, you can have
in-direct gap with SOI.


-- 
Min Wook OH, Ph. D.,
Korea Electrotechnology Research Institute (KERI)
Tel: 82-55-280-1638
Fax: 82-55-280-1590
E-mail: minwookoh at keri.re.kr

2011/7/18 hossien rahnama 

> Dear Wien2k users,
>
> Hi, I have calculated band structure of Bi2Te3, but obtained band structureis 
> different with the others results in Gamma point. Obtained band structure
> is direct in Gamma point whereas calculated band structure by the others is
> indirect in other point. Please if it would be possible for you let me know
> how to solve this problem? Thank you,
>
> Best regardsRahnama
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>


-- 
Min Wook OH, Ph. D.,
Korea Electrotechnology Research Institute (KERI)
Tel: 82-55-280-1638
Fax: 82-55-280-1590
E-mail: minwookoh at keri.re.kr
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[Wien] band structure of Bi2Te3

[hossien rahnama]

Dear Wien2k users,
Hi, I have calculated band structure of Bi2Te3, but obtained band structure is 
different with the others results in Gamma point. Obtained band structure is 
direct in Gamma point whereas calculated band structure by the others is 
indirect in other point. Please if it would be possible for you let me know how 
to solve this problem? Thank you,
Best regardsRahnama

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[Wien] band structure with spin-orbital coupling

[Peter Blaha]

I do not know the problem either with the given info.
line 184 is a write statement !??

You need to debug more yourself.

Am 08.09.2010 12:20, schrieb archieve mail:
> Dear Prof. Blaha,
>
> I have encountered a problem while plotting the band structure with 
> spin-orbital coupling
> with command "x spaghetti -p -so".
>
> The error message is:
> ---
>   number of k-points read in case.vector= 401
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image  PCRoutineLineSource
> libpthread.so.0003E5DC0C4F0  Unknown   Unknown  Unknown
> libc.so.6  003E5D572200  Unknown   Unknown  Unknown
> spaghetti  004A6E26  Unknown   Unknown  Unknown
> spaghetti  0044CCE4  Unknown   Unknown  Unknown
> spaghetti  004156D2  MAIN__184  spag.f
> spaghetti  00402FDC  Unknown   Unknown  Unknown
> libc.so.6  003E5D51C3FB  Unknown   Unknown  Unknown
> spaghetti  00402F0A  Unknown   Unknown  Unknown
> 0.639u 0.135s 0:00.80 95.0%0+0k 0+0io 0pf+0w
> error: command   /work/yhzhao/testwien2k10/spaghetti spaghetti.def   failed
> 
>
> Additionally, there is only three lines in file 'case.outputsp' which says:
> 
> ### 2010-09-08  06:16:58
>
>   parameter nevl increased:2000
> 
>
> I don't know what is the problem. Can you help me? Thank you very much.
>
> Regards,
>
> Yonghong
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

   P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/
--

[Wien] band structure with spin-orbital coupling

[yhzhao]

Hello Prof. Blaha,

I think it may be due to the problem of disk. When I copy all files 
needed by spaghetti and execute the command, it works well. Thanks.

Yonghong

On 2010?09?08? 07:41, Peter Blaha wrote:
> I do not know the problem either with the given info.
> line 184 is a write statement !??
>
> You need to debug more yourself.
>
> Am 08.09.2010 12:20, schrieb archieve mail:
>> Dear Prof. Blaha,
>>
>> I have encountered a problem while plotting the band structure with 
>> spin-orbital coupling
>> with command "x spaghetti -p -so".
>>
>> The error message is:
>> ---
>>  
>>
>> number of k-points read in case.vector= 401
>> forrtl: severe (174): SIGSEGV, segmentation fault occurred
>> Image PC Routine Line Source
>> libpthread.so.0 003E5DC0C4F0 Unknown Unknown Unknown
>> libc.so.6 003E5D572200 Unknown Unknown Unknown
>> spaghetti 004A6E26 Unknown Unknown Unknown
>> spaghetti 0044CCE4 Unknown Unknown Unknown
>> spaghetti 004156D2 MAIN__ 184 spag.f
>> spaghetti 00402FDC Unknown Unknown Unknown
>> libc.so.6 003E5D51C3FB Unknown Unknown Unknown
>> spaghetti 00402F0A Unknown Unknown Unknown
>> 0.639u 0.135s 0:00.80 95.0% 0+0k 0+0io 0pf+0w
>> error: command /work/yhzhao/testwien2k10/spaghetti spaghetti.def failed
>> 
>>  
>>
>>
>> Additionally, there is only three lines in file 'case.outputsp' which 
>> says:
>> 
>>  
>>
>> ### 2010-09-08 06:16:58
>>
>> parameter nevl increased: 2000
>> 
>>  
>>
>>
>> I don't know what is the problem. Can you help me? Thank you very much.
>>
>> Regards,
>>
>> Yonghong
>>
>>
>>
>> ___
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>

[Wien] band structure with spin-orbital coupling

[archieve mail]

Dear Prof. Blaha,

I have encountered a problem while plotting the band structure with
spin-orbital coupling
with command "x spaghetti -p -so".

The error message is:
---
 number of k-points read in case.vector= 401
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image  PCRoutineLine
Source
libpthread.so.0003E5DC0C4F0  Unknown   Unknown  Unknown
libc.so.6  003E5D572200  Unknown   Unknown  Unknown
spaghetti  004A6E26  Unknown   Unknown  Unknown
spaghetti  0044CCE4  Unknown   Unknown  Unknown
spaghetti  004156D2  MAIN__184  spag.f
spaghetti  00402FDC  Unknown   Unknown  Unknown
libc.so.6  003E5D51C3FB  Unknown   Unknown  Unknown
spaghetti  00402F0A  Unknown   Unknown  Unknown
0.639u 0.135s 0:00.80 95.0%0+0k 0+0io 0pf+0w
error: command   /work/yhzhao/testwien2k10/spaghetti spaghetti.def   failed


Additionally, there is only three lines in file 'case.outputsp' which says:

### 2010-09-08  06:16:58

 parameter nevl increased:2000


I don't know what is the problem. Can you help me? Thank you very much.

Regards,

Yonghong
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[Wien] band structure of GGA+SO calculation

[Soumyajit Sarkar]

Dear WIEN2k users,

I am plotting band structure for GGA+SO calculation on a spinel compound.
Although there is finite orbital moment on each atom, there is no signature of
band splitting. The band structure looks exactly similar to that of only GGA
calculation. I have carried out all the steps mentioned in the manual for
plotting the band structure. Can any body please tell me what are steps to
follow to plot band structure for GGA+SO calculation. 

Thanks in advance

Regards,

Soumyajit Sarkar  

--
Open WebMail Project (http://openwebmail.org)

[Wien] Band structure not seen

[JUPHY SANJAY]

Respected  Prof. P.Blha, Dr.Robert  & Dear all wien user,


First of all I am very grateful to you for your kind guideline for my
problem error in vorb.
Now it is cleare.

But Sir now another problem is creating in last step when I want to
find bandstucture.
when I try to plot band structure the following message apeared in the window


*Band structure*

SpinUP  SpinDOWN

*Spin UP selected.*
*We are in plot mode*

 Show full menu

Download hardcopy in PostScript format

Show full menu


 Sir, I am not able to find the solution for the above problem. 
Everything
is ok but I am not able to see the band structure.
Sir, may irequest you to kindly help me to get the band sturucter.I will be
grateful to you for sparing your valuable time for me.

With kind Regards and thanks,

SANJAY KUMAR SINGH.

Research Scholar.
Condensed Matter Theory Group.
School Of Studies In Physics.
Jiwaji University.
Gwalior (M.P)? 474 011.
India.
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[Wien] Band structure not seen

[Abdullah Al-Sharif]

Hi
?
You need to install xmgrace plotting program. check the documentation related
to your linux distro for further information.
?
good luck

--- On Sat, 12/19/09, JUPHY SANJAY  wrote:


From: JUPHY SANJAY 
Subject: [Wien] Band structure not seen
To: wien at zeus.theochem.tuwien.ac.at
Date: Saturday, December 19, 2009, 3:03 PM



Respected  Prof. P.Blha, Dr.Robert  & Dear all wien user,


First of all I am very grateful to you for your kind guideline for my
problem error in vorb.
Now it is cleare.

But Sir now another problem is creating in last step when I want to

find bandstucture.
when I try to plot band structure the following message apeared in the window
*Band structure*

SpinUP  SpinDOWN 

*Spin UP selected.*
*We are in plot mode*

 Show full menu 


Download hardcopy in PostScript format

Show full menu 


 Sir, I am not able to find the solution for the above problem. 
Everything
is ok but I am not able to see the band structure.
Sir, may irequest you to kindly help me to get the band sturucter.I will be

grateful to you for sparing your valuable time for me.

With kind Regards and thanks,

SANJAY KUMAR SINGH.
Research Scholar.
Condensed Matter Theory Group.
School Of Studies In Physics.
Jiwaji University.
Gwalior (M.P)? 474 011.
India.

-Inline Attachment Follows-


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Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien



  
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[Wien] Band structure not seen

[JUPHY SANJAY]

Respected Dr.Robert,

Good afternoon sir

First of all I am very grateful to you for your kind guideline for my
problem error in vorb.
Now it is cleare.

But Sir now another problem is creating in last step when I want to
find bandstucture.
when I try to plot band structure the following message apeared in the window

*Band structure*

Spin
UP  Spin
DOWN 

*Spin UP selected.*
*We are in plot mode*




Show
full menu 









Download
hardcopy in PostScript format






Show
full menu 



 Sir, I am not able to find the solution for the above problem. 
Everything
is ok but I am not able to see the band structure.
Sir, may irequest you to kindly help me to get the band sturucter.I will be
grateful to you for sparing your valuable time for me.

With kind Regards and thanks,


SANJAY






Hi,
in inorb you ask for 2 atoms (natorb), and in indm have set only one atom.

Robert

On Sunday 13 December 2009, JUPHY SANJAY wrote:
>* Respectecd Prof. P.Balha,
*>* Sir,
*>* I am doing LDA+U calculation. My case.inorb file is
*>* 1 2 0 nmod, natorb, ipr
*>* PRATT 1.0 BROYD/PRATT, mixing
*>* 1 1 3 iatom nlorb, lorb
*>* 1 nsic 0..AFM, 1..SIC, 2..HFM
*>* 0.52 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0
*>*
*>* And case.indm file is
*>* -9. Emin cutoff energy
*>* 1 number of atoms for which density matrix is
*>* calculated
*>* 1 1 3 index of 1st atom, number of L's, L1
*>* 0 0 r-index, (l,s)index
*>*
*>* Scf stop after first cycle with following message.
*>*
*>* LAPW0 END
*>* LAPW1 END
*>* LAPW1 END
*>* LAPWSO END
*>* LAPW2 END
*>* LAPW2 END
*>* LAPWDM END
*>* CORE END
*>* CORE END
*>* MIXER END
*>* in cycle 2 ETEST: 0 CTEST: 0
*>* LAPW0 END
*>* forrtl: severe (24): end-of-file during read, unit 5, file
*>* /home/wien/Desktop/smn/smn.inorb
*>* Image PC Routine Line Source
*>* orb 080BD261 Unknown Unknown Unknown
*>* orb 080BC7E5 Unknown Unknown Unknown
*>* orb 0808437A Unknown Unknown Unknown
*>* orb 0805E9C6 Unknown Unknown Unknown
*>* orb 0805E661 Unknown Unknown Unknown
*>* orb 08071BF4 Unknown Unknown Unknown
*>* orb 08070829 Unknown Unknown Unknown
*>* orb 08053592 Unknown Unknown Unknown
*>* orb 0804A3AD Unknown Unknown Unknown
*>* orb 08049EC5 Unknown Unknown Unknown
*>* libc.so.6 00317DE3 Unknown Unknown Unknown
*>* orb 08049E01 Unknown Unknown Unknown
*>*
*>* > stop error
*>*
*>* Sir when i checked errore file i saw message Error in Vorb.I also checkd
*>* dayfile wich contain following message
*>*
*>* Calculating smn in /home/wien/Desktop/smn
*>* on localhost.localdomain with PID 5974
*>*
*>* start (Fri Dec 11 19:15:45 IST 2009) with lapw0 (40/99 to go)
*>*
*>* cycle 1 (Fri Dec 11 19:15:45 IST 2009) (40/99 to go)
*>*
*>* > lapw0 (19:15:45) ABBRUCH: DIE EFG-MATRIX IST DIE NULLMATRIX !
*>* ABBRUCH: DIE EFG-MATRIX IST DIE NULLMATRIX !
*>* 3.399u 0.134s 0:03.70 95.1% 0+0k 0+0io 22pf+0w
*>* > lapw1 -up (19:15:49) 1.896u 0.687s 0:03.03 84.8% 0+0k 0+0io 41pf+0w
*>* > lapw1 -dn (19:15:52) 1.979u 0.693s 0:02.73 97.4% 0+0k 0+0io 0pf+0w
*>* > lapwso -up -orb (19:15:55) 4.465u 0.104s 0:04.82 94.6% 0+0k 0+0io
26pf+0w
*>* > lapw2 -c -up -so (19:16:00) 2.575u 0.117s 0:03.28 81.7% 0+0k 0+0io
22pf+0w
*>* > lapw2 -c -dn -so (19:16:03) 2.581u 0.118s 0:02.73 98.5% 0+0k 0+0io
0pf+0w
*>* > lapwdm -up -so -c (19:16:06) 0.134u 0.022s 0:00.29 51.7% 0+0k 0+0io
16pf+0w
*>* > lcore -up (19:16:06) 0.054u 0.034s 0:00.12 66.6% 0+0k 0+0io 6pf+0w
*>* > lcore -dn (19:16:06) 0.050u 0.038s 0:00.08 100.0% 0+0k 0+0io 0pf+0w
*>* > mixer (19:16:06) Note: k-list has changed
*>* 0.070u 0.053s 0:00.22 54.5% 0+0k 0+0io 11pf+0w
*>* :ENERGY convergence: 0 0.0001 0
*>* :CHARGE convergence: 0 0.001 0
*>*
*>* cycle 2 (Fri Dec 11 19:16:07 IST 2009) (39/98 to go)
*>*
*>* > lapw0 (19:16:07) ABBRUCH: DIE EFG-MATRIX IST DIE NULLMATRIX !
*>* ABBRUCH: DIE EFG-MATRIX IST DIE NULLMATRIX !
*>* 3.390u 0.096s 0:03.49 99.7% 0+0k 0+0io 0pf+0w
*>* > orb -up (19:16:10) 0.000u 0.003s 0:00.03 0.0% 0+0k 0+0io 6pf+0w
*>* error: command /home/wien/wien/orb uporb.def failed
*>*
*>* > stop error
*>*
*>* I have searched the archives and FAQ pages, but I could not solve my
*>* problem.
*>*
*>* Sir please help me.I will be very greatful to you.
*>*
*>* Thanking you
*>*
*>* SANJAY KUMAR SINGH.
*>* Research Scholar.
*>* Condensed Matter Theory Group.
*>* School Of Studies In Physics.
*>* Jiwaji University.
*>* Gwalior (M

[Wien] Band Structure Plot

[Debojyoti Mukherjee]

Dear Mr. Samaneh Javan,

Thank you very much for your help. I have the xcrysden software installed in
my system. But, I could not select 
direction and at the same time  direction in that software. It only
allows me to select the high symmetric points - like gamma, sigma, M, H etc.
I will be very glad if you can give me the step by step instruction to do
it.

Thank you again.

Debojyoti Mukherjee
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[Wien] Band Structure Plot

[samaneh javan]

Dear Debojyoti Mukherjee,
If you have xcrysden, then you can select the path in the first
brillion zone, if not then install this software from: A. kokalj,
Comp. Mat. Sci. 28 (2003) 155, http://www.xcrysden.org
It is awesome. You will get what you want more easily with more
concentration. If there was more problem I can explain for you step by
step.
Good luck
Samaneh Javan


On 7/29/09, Debojyoti Mukherjee  wrote:
> Dear Users,
>
> I have done the scf calculation for omega phase of zirconium and
> now I tried to plot its band structure. For high symmetric positions the
> plot is ok, but I want to plot it along 
> and also  directions. Can anyone tell me how to do this?
>
> Regards.
>
> Debojyoti Mukherjee
>

[Wien] Band Structure Plot

[Debojyoti Mukherjee]

Dear Users,

I have done the scf calculation for omega phase of zirconium and
now I tried to plot its band structure. For high symmetric positions the
plot is ok, but I want to plot it along 
and also  directions. Can anyone tell me how to do this?

Regards.

Debojyoti Mukherjee
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[Wien] band structure calculation

[Zhanyu Ning]

Dear all,
it seems sometimes when you execute " x lapw2 -band -qtl", it gives
error of fails( 'FERMI' - NUMBER OF K-POINTS .GT. NKPT = 52), but "x
lapw1 -band" works fine. Anything wrong?

Thanks!

Zhanyu
Rocquefelte wrote:
> Dear colleague,
>
> It seems that during the "simple-cubic" calculations you also have
> executed "x irrep".
> As a consequence, the related files have been generated. You have to
> remove the file case.irrep.
> In addition, you should also recalculate the partial charges for the
> new set of k-points (x lapw2 -band -qtl).
> Then, you can recalculate the band structure "x spaghetti" and I
> expect that you will have no more error messages.
>
> With my best regards,
>
> Xavier
>
> N.B.: For more details, see the user guide p.27 and p.113.
>
>
>
>
> Lo_wan_2005XW a ?crit :
>> Dear all
>>
>> I am trying to plot the band-structure. When I use the klist of
>> simple-cubic Template-file provided in the directory of
>> SRC_templates, I can get the band-structure without any problem.
>>
>> But my structure is not simple cubic one, so I modify the
>> case.klist_band. In my structure the M and A point is (1/2,1/2,0) and
>> (1/2,1/2,1/2), respectively. So I use the following case.klist_band:
>>
>> --
>> M 10 10 0 20 2.0-0.5 1.5 Template for fcc structure
>> 10 10 1 20 2.0
>> 10 10 2 20 2.0
>> ! 10 10 3 20 2.0
>> 10 10 4 20 2.0
>> 10 10 5 20 2.0
>> 10 10 6 20 2.0
>> 10 10 7 20 2.0
>> 10 10 8 20 2.0
>> 10 10 9 20 2.0
>> A &n! bsp; 10 10 10 20 2.0
>> 9 9 9 20 2.0
>> 8 8 8 20 2.0
>> 7 7 7 20 2.0
>> 6 6 6 20 2.0
>> 5 5 5 20 2.0
>> 4 4 4 20 2.0
>> 3 &! nbsp; 3 3 20 2.0
>> 2 2 2 20 2.0
>> 1 1 1 20 2.0
>> GAMMA 0 0 0 20 2.0
>> END
>> --
>>
>> I perform "x lapw1 -p -band", it finish smoothly. Then I perform "x
>> spaghetti -p"., following is the output in the computer-screen.
>>
>> number of k-points read in case.vector= 21
>> k-point nr 1 not treated with irrep
>> k-point nr &nb! sp; 31 not treated with irrep
>> k-point nr &nb sp; 32 not treated with irrep
>> k-point nr 33 not treated with irrep
>> k-point nr 34 not treated with irrep
>> k-point nr 35 not treated with irrep
>> k-point nr 36 not treated with irrep
>> k-point nr 37 not treated with irrep
>> k-point nr 38 not treated with irrep
>> k-point nr 39 not treated with irrep
>> k-point nr 40 not treated with irrep
>> ! k-point nr 41 not treated with irrep
>> no of egval 2
>> 0.052u 0.032s 0:00.08 100.0% 0+0k 0+0io 0pf+0w
>> ---
>> it seems also finish successfully. But when I try to see the
>> band-structure plot using w2web, I find nothing!
>>
>> So I do not know what is wrong in my calculation!
>>
>> Thanks
>>
>> XW
>>
>> 
>> ? Windows Live Messenger  ?
>> 
>> 
>>
>> ___
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>   
>
> 
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>   

[Wien] band structure calculation

[Lo_wan_2005XW]

Dear all

I am trying to plot the band-structure. When I use the klist of simple-cubic 
Template-file provided in the directory of SRC_templates, I can get the 
band-structure without any problem.

But my structure is not simple cubic one, so I modify the case.klist_band. In 
my structure the M and A point is (1/2,1/2,0) and (1/2,1/2,1/2), respectively. 
So I use the following case.klist_band:

--
M10   100   20  2.0-0.5 1.5   Template for fcc structure
 10   101   20  2.0
 10   102   20  2.0
 10   103   20  2.0
 10   104   20  2.0
 10   105   20  2.0
 10   106   20  2.0
 10   107   20  2.0
 10   108   20  2.0
 10   109   20  2.0
A10   10   10   20  2.0
  999   20  2.0
  888   20  2.0
  777   20  2.0
  666   20  2.0
  555   20  2.0
  444   20  2.0
  333   20  2.0
  222   20  2.0
  111   20  2.0
GAMMA 000   20  2.0
END
--

I perform  "x lapw1 -p -band", it finish smoothly. Then I perform "x spaghetti 
-p"., following is the output in the computer-screen.

 number of k-points read in case.vector=  21
 k-point nr1  not treated with irrep
 k-point nr   31  not treated with irrep
 k-point nr   32  not treated with irrep
 k-point nr   33  not treated with irrep
 k-point nr   34  not treated with irrep
 k-point nr   35  not treated with irrep
 k-point nr   36  not treated with irrep
 k-point nr   37  not treated with irrep
 k-point nr   38  not treated with irrep
 k-point nr   39  not treated with irrep
 k-point nr   40  not treated with irrep
 k-point nr   41  not treated with irrep
no of egval 2
0.052u 0.032s 0:00.08 100.0%0+0k 0+0io 0pf+0w
---
it seems also finish successfully. But when I try to see the band-structure 
plot using w2web, I find nothing!

So I do not know what is wrong in my calculation!

Thanks

XW

_
MSNMSN?
http://im.live.cn/emoticons/?ID=6
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[Wien] band structure calculation

[Rocquefelte]

Dear colleague,

It seems that during the "simple-cubic" calculations you also have
executed "x irrep".
As a consequence, the related files have been generated. You have to
remove the file case.irrep.
In addition, you should also recalculate the partial charges for the new
set of k-points (x lapw2 -band -qtl).
Then, you can recalculate the band structure "x spaghetti" and I expect
that you will have no more error messages.

With my best regards,

Xavier

N.B.: For more details, see the user guide p.27 and p.113.




Lo_wan_2005XW a ?crit:
> Dear all
>
> I am trying to plot the band-structure. When I use the klist of
> simple-cubic Template-file provided in the directory of SRC_templates,
> I can get the band-structure without any problem.
>
> But my structure is not simple cubic one, so I modify the
> case.klist_band. In my structure the M and A point is (1/2,1/2,0) and
> (1/2,1/2,1/2), respectively. So I use the following case.klist_band:
>
> --
> M 10 10 0 20 2.0-0.5 1.5 Template for fcc structure
> 10 10 1 20 2.0
> 10 10 2 20 2.0
> ! 10 10 3 20 2.0
> 10 10 4 20 2.0
> 10 10 5 20 2.0
> 10 10 6 20 2.0
> 10 10 7 20 2.0
> 10 10 8 20 2.0
> 10 10 9 20 2.0
> A&n! bsp; 10 10 10 20 2.0
> 9 9 9 20 2.0
> 8 8 8 20 2.0
> 7 7 7 20 2.0
> 6 6 6 20 2.0
> 5 5 5 20 2.0
> 4 4 4 20 2.0
> 3&! nbsp; 3 3 20 2.0
> 2 2 2 20 2.0
> 1 1 1 20 2.0
> GAMMA 0 0 0 20 2.0
> END
> --
>
> I perform "x lapw1 -p -band", it finish smoothly. Then I perform "x
> spaghetti -p"., following is the output in the computer-screen.
>
> number of k-points read in case.vector= 21
> k-point nr 1 not treated with irrep
> k-point nr&nb! sp; 31 not treated with irrep
> k-point nr&nb sp; 32 not treated with irrep
> k-point nr 33 not treated with irrep
> k-point nr 34 not treated with irrep
> k-point nr 35 not treated with irrep
> k-point nr 36 not treated with irrep
> k-point nr 37 not treated with irrep
> k-point nr 38 not treated with irrep
> k-point nr 39 not treated with irrep
> k-point nr 40 not treated with irrep
> ! k-point nr 41 not treated with irrep
> no of egval 2
> 0.052u 0.032s 0:00.08 100.0% 0+0k 0+0io 0pf+0w
> ---
> it seems also finish successfully. But when I try to see the
> band-structure plot using w2web, I find nothing!
>
> So I do not know what is wrong in my calculation!
>
> Thanks
>
> XW
>
> 
> ? Windows Live Messenger  ?
> 
> 
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>   

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