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