How to set the K-points of band

[Yue Gu]

Dear developers:

I am now try to change the k-points for band structure.

In "postDMFT.py",  default for -kp is [0, 0, 0], [0.5, 0, 0], [0.5, 0.5, 0], [0, 0, 0], [0.5, 0.5, 0.5]], and default for -kn is ["$\Gamma$", "$X$", "$M$", "$\Gamma$", "$R$"].

So, I tried to use "postDMFT.py bands -sp -plotplain -kn ["$\Gamma$", "$Y$", "$S$", "$X$", "$\Gamma$"] -kp [[0, 0, 0], [0, 0.5, 0], [0.5, 0.5, 0], [0.5, 0, 0], [0, 0, 0]]" to calculate band. However, an error report tell me that "postDMFT.py bands: error: argument -kp/--kplist: invalid int value: '[[0,'"

How can I solve this problem?
Many thanks!

[Uthpala Herath]

Dear Yue, 

The best way to provide a k-path would be to use a KPOINTS file (as in VASP's bandstructure KPOINTS). 

You can place this file in the DMFT directory and then execute:

$postDMFT.py bands -plotplain -kpband 500 -rom 500 -autokp

For more info refer to: https://dmftwdft-project.github.io/DMFTwDFT/tutorials.html#dmft-post-processing

Best,

Uthpala

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Uthpala Herath

Postdoctoral Associate

Department of Mechanical Engineering and Materials Science

Duke University

Durham, NC

Tel. (304) 216-2535

Email: uthpala...@duke.edu

Website: https://uthpalaherath.github.io/ 

[Yue Gu]

Dear  Uthpala：

Many thanks for your suggestion!

I tried to place a KPOINTS file in DMFT  directory, but a new error report tell me:

Traceback (most recent call last):
  File "/share/apps/DMFTwDFT/DMFTwDFT-master/bin/postDMFT.py", line 1690, in <module>
    args.func(args)
  File "/share/apps/DMFTwDFT/DMFTwDFT-master/bin/postDMFT.py", line 742, in bands
    args.knames, ticks, discontinuities, args.kplist = self.readKPOINTS(args)
  File "/share/apps/DMFTwDFT/DMFTwDFT-master/bin/postDMFT.py", line 1490, in readKPOINTS
    tick_labels = np.array(re.findall("!\s*(.*)", KPmatrix[0]))
IndexError: list index out of range

Is any problem with my KPOINTS file? My KPOINTS is:

KPATH
  31
Line-Mode
Reciprocal
  0.00000000  0.00000000  0.00000000
  0.00000000  0.50000000  0.00000000

  0.00000000  0.50000000  0.00000000
  0.50000000  0.50000000  0.00000000

  0.50000000  0.50000000  0.00000000
  0.50000000  0.00000000  0.00000000

  0.50000000  0.00000000  0.00000000
  0.00000000  0.00000000  0.00000000

  0.00000000  0.00000000  0.00000000
  0.50000000  0.50000000  0.00000000

Best,

Yue Gu

[Uthpala Herath]

You need to add the labels for the points. 

Something like:

KPATH
  31
Line-Mode
Reciprocal
  0.00000000  0.00000000  0.00000000 !G
  0.00000000  0.50000000  0.00000000 !X

  0.00000000  0.50000000  0.00000000 !X
  0.50000000  0.50000000  0.00000000 !M

  0.50000000  0.50000000  0.00000000 !M
  0.50000000  0.00000000  0.00000000 !L

  0.50000000  0.00000000  0.00000000 !L
  0.00000000  0.00000000  0.00000000 !G

  0.00000000  0.00000000  0.00000000 !G
  0.50000000  0.50000000  0.00000000 !M

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[Yue Gu]

DearUthpala

 I tried a new kpoints :

KPATH
  31
Line-Mode
Reciprocal
  0.00000000  0.00000000  0.00000000 !G

  0.00000000  0.50000000  0.00000000 !Y

  0.00000000  0.50000000  0.00000000 !Y
  0.50000000  0.50000000  0.00000000 !S

  0.50000000  0.50000000  0.00000000 !S
  0.50000000  0.00000000  0.00000000 !X

  0.50000000  0.00000000  0.00000000 !X

  0.00000000  0.00000000  0.00000000 !G

  0.00000000  0.00000000  0.00000000 !G

  0.50000000  0.50000000  0.00000000 !S

But the error report does not change.

Maybe there are  some other problems?

[Uthpala Herath]

Dear Yue, 

That is strange. Could you please send me your DMFT directory and I will take a look. 

Thanks, 

Best,

Uthpala

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[Soumya Bhat]

Dear Yue,

Replacing the term "Reciprocal" with "reciprocal" in your KPOINTS file should solve this error.

Your KPOINTS file should be something like:

KPATH
  31
Line-Mode
reciprocal
  0.00000000  0.00000000  0.00000000 ! \Gamma
  0.00000000  0.50000000  0.00000000 ! X

  0.00000000  0.50000000  0.00000000 ! X
  0.50000000  0.50000000  0.00000000 ! M

  0.50000000  0.50000000  0.00000000 ! M
  0.50000000  0.00000000  0.00000000 ! L

  0.50000000  0.00000000  0.00000000 ! L
  0.00000000  0.00000000  0.00000000 ! \Gamma

  0.00000000  0.00000000  0.00000000 ! \Gamma
  0.50000000  0.50000000  0.00000000 ! M

Best,

Soumya

Soumya S. Bhat

Postdoctoral Researcher

Physics and Astronomy Department

West Virginia University

Email: soumy...@mail.wvu.edu; soumya...@gmail.com​

---

From: dmft...@googlegroups.com <dmft...@googlegroups.com> on behalf of Uthpala Herath <ukh...@mix.wvu.edu>
Sent: Tuesday, June 21, 2022 2:02 PM
To: Yue Gu <boyg...@gmail.com>
Cc: DMFTwDFT <dmft...@googlegroups.com>
Subject: Re: How to set the K-points of band

 

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[Uthpala Herath]

Thanks, Soumya! I should fix this bug to accept both cases. 

Best,

Uthpala

[Yue Gu]

Dear  Soumya and  Uthpala,

  

Now it can run successfully！ Many thanks！

Best

Yue Gu

[Uthpala Herath]

Great! Glad to hear that. 

Best,

Uthpala

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