[QE-users] Query about high symmetry path.

[Poonam Kaushik]

Dear all,
Thank you so much for your kind response.
I am trying to calculate the band structure of NiO (LDA+U). Here I am
attaching the link of band structure and band.in the input file.
https://drive.google.com/drive/folders/1ov3FI8cVJPE9ch96g8QPs2PFZU_4iGlG
The high symmetry path I calculated using the CIF file and seek path:
https://materialsproject.org/materials/mp-19009/#
https://www.materialscloud.org/work/tools/seekpath
I want to math this band structure with some paper. On the materials cloud,
the path is given that is different from my one. Here I am attaching the
link of paper in where I observed the band structure of NiO (LDA+U) but the
path is different from my one
https://journals.aps.org/prb/pdf/10.1103/PhysRevB.71.035105 .......fig(13)
Also, I observed the same path but my band structure is different than as
compare to this band structure (below is the link)
https://matgenb.materialsvirtuallab.org/2013/01/01/Bandstructure-of-NiO.html
I

Two more curiosity:
1). I would like to plot the band structure for the spin-down state also,
as mentioned here in the input file
https://matgenb.materialsvirtuallab.org/2013/01/01/Bandstructure-of-NiO.html
I defined nspin=2. Is anything else I suppose to do for obtaining the data
for the spin-down state.
2). In the band. in the input file, I have discontinuous path G X U|K G L W
X and I defined in the input file as like below I mentioned. I learned this
by reading some previous questions on the forum, between two high symmetry
points I took 20 points. I have confusion in between X and U I took 0
points, is this correct for defining such type of path.

K_POINTS {crystal_b}
8
 0.0000000000 0.0000000000 0.0000000000   20 !G
 0.5000000000 0.0000000000 0.5000000000   20 !X
 0.6250000000 0.2500000000 0.6250000000   0  !U
 0.3750000000 0.3750000000 0.7500000000   20 !K
 0.0000000000 0.0000000000 0.0000000000   20 !G
 0.5000000000 0.5000000000 0.5000000000   20 !L
 0.5000000000 0.2500000000 0.7500000000   20 !W
 0.5000000000 0.0000000000 0.5000000000   20 !X
I'll be very thankful for giving me the correct direction for all these
confusions.

Thanks and regards,
Poonam Sharma



------------------------------------------------------------
-------------------------------------
Poonam Sharma
Research Scholar
Department of Physics
Indian Institute of Technology Bombay
Mumbai - 400076
India.




On Thu, May 20, 2021 at 5:17 PM Poonam Kaushik <poonamkaushik40 at gmail.com>
wrote:

> Dear Sir,
> This is true but how do I know like gamma point is at 000 but
> rest coordinate how to find that is the question.
>
> Thanks and regards,
> Poonam Sharma
>
>
>
>
>
> -------------------------------------------------------------------------------------------------
> Poonam Sharma
> Research Scholar
> Department of Physics
> Indian Institute of Technology Bombay
> Mumbai - 400076
> India.
>
>
>
> On Wed, May 19, 2021 at 7:14 PM Poonam Kaushik <poonamkaushik40 at gmail.com>
> wrote:
>
>> Dear all,
>> I have one query about the high symmetry path for plotting the band
>> structure. From the CIF file, I can calculate the high symmetry path of any
>> material, but in previous research papers if saw the high symmetry path it
>> is different from my one. So for the matching purpose that my band
>> structure is also correct, how can I obtained the same path as mentioned in
>> the literature.
>> Also, I observed on ' Material Cloud'  the band structure of the same
>> material as I want, I downloaded the CIF file from there but the high
>> symmetry path is coming different as they mention (on the Material Cloud).
>> I'll be very thankful if someone suggests me something about this.
>>
>> Thanks and regards,
>> Poonam Sharma
>>
>>
>>
>>
>>
>> -------------------------------------------------------------------------------------------------
>> Poonam Sharma
>> Research Scholar
>> Department of Physics
>> Indian Institute of Technology Bombay
>> Mumbai - 400076
>> India.
>>
>>
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