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Band dispersion of Fe
Date: 2020/09/28 22:49
Name: Zsolt


Dear Developers,

I have run the Febcc-Band.dat for Fe given in :
https://t-ozaki.issp.u-tokyo.ac.jp/vps_pao2019/Fe/Fe_Soft/index.html
Indeed, I reproduced the same band dispersion for bcc Fe as shown in the figures.

Then I changed the unit cell to the 2 atom basis such as:

Atoms.Number 2
Atoms.SpeciesAndCoordinates.Unit FRAC # Ang|AU
<Atoms.SpeciesAndCoordinates
1 Fe 0.000 0.000 0.000 8.0 6.0
2 Fe 0.5 0.5 0.5 8.0 6.0
Atoms.SpeciesAndCoordinates>
Atoms.UnitVectors.Unit Ang # Ang|AU
<Atoms.UnitVectors
2.87 0 0
0 2.87 0
0 0 2.87
Atoms.UnitVectors>

I did not change anything else in the input file.
However, this time I get significantly different picture of the bands,
although I expected a similar (same really) result to the single atom basis calculation.
I wonder if you could point out my - hopefully obvious - mistake?

Thank you for your patience and support.
With kind regards,
Zsolt





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Re: Band dispersion of Fe ( No.1 )
Date: 2020/09/29 02:46
Name: Naoya Yamaguchi

Hi,

>although I expected a similar (same really) result to the single atom basis calculation.

As I reproduced them, it is natural because the number or states considered in your modification is doubled compared to the original one. And, the band structure calculated with the conventional cell looks quite similar since the bands are folded. You may try the unfolding function (http://www.openmx-square.org/openmx_man3.9/node169.html) to check if it is similar directly.

Regards,
Naoya Yamaguchi
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Re: Band dispersion of Fe ( No.2 )
Date: 2020/09/29 18:52
Name: Zsolt


Dear Yamaguchi san,
Thanks you for the prompt reply.
I just found the example that exactly describes the case
I tried to highlight above: BCC_Fe_C_SP_Perfect.dat in the unfolding_examples directory.
Thank you again.
Zsolt
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