[Pw_forum] how to set k_point

[Eyvaz Isaev]

Hi,

It is not clear what is a value of  the band gap you
have got. Usually it is smaller than the experimental
value.
You can also try incrase  "ecut" say up to 30. I
suggest, the problem is not connected to number of
k-points (it is enough in your case).
By the way insert a gap between K_POINTS and
{automatic}

Bests,
Eyvaz.


--- Ȼ ˔ <lvtieyu1975 at yahoo.com.cn> wrote:

> Dear all:
>        I'm a new user of PWSCF. I want to know how
> to set the K_POINTS. I have read the INPUT_PW. In
> example1, I adjusted input_file of Si (
> si.scf.cg.in). 
> **************************************************
> ..........
> K_POINTS{automatic}
>  10 10 10 0 0 0
> **************************************************
> I  did self-consistent calculation and band
> structure calculation . Then I got a wrong result of
> band-gap. why?
>  
> tylv
> 
> 
> 
> 
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