[Pw_forum] Selection of K point for band structure calculation
Lorenzo Paulatto
paulatz at gmail.com
Mon Oct 23 20:16:39 CEST 2017
On 23/10/17 18:55, Madhurya Chandel wrote:
> Thank you for your kind reply.
>
> The number of points is free, but you have to take it large enough
> that the bands look smooth and not jagged.
>
> How to decide that? For inverse spinel (CuFe2O4) with FCC structure
> (56 atoms), what is the minimium number of K point (approx) required?
It is just a tradeoff between when the picture looks good enough, and
when you have too many point to compute... I usually take between 20 and
100 for each line segment
>
> Also, the continuity analysis done by bands.x
> what is the continuity analysis?
when two bands cross, the code has to decide if it is an actual
crossing, or if the two bands just narrowly miss each other and then
diverge, this can be done by symmetry or by overlap of the periodic part
of the wavefunction u_k(r) at consecutive points.
--
Lorenzo Paulatto - Paris
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