[QE-users] Hubbard parameter for gamma point calculations

[Lorenzo Paulatto]

How many points are in a 0x0x0 grid?
And how many in a 1x1x1 grid?
Cheers

-- 
Lorenzo Paulatto

On Mon, 21 Dec 2020, 12:51 Diship Srivastava, <dishipsrivastava at gmail.com>
wrote:

> Hi,
> I am doing a scf job on goethite slab at gamma point. I am facing  problem
> in finding hubbard parameter for gamma point using hp.x. When I run hp.x
> with nq1=nq2=nq3=0 , it gives an error saying these should be greater than
> 0. Do I calculate self consistent hubbard  parameter at a different k point
> and use the same in my slab calculation or is there any other method to do
> this. Also is there a resource on variation of hubbard parameter with K
> points.
> Full hp.x input file :
> &INPUTHP
>   prefix = 'hubbard_par',
>   outdir = 'outdir/',
>   nq1 = 0, nq2 = 0, nq3 = 0,
>   conv_thr_chi = 1.0d-8,
>   iverbosity = 2
> /
>
>
> --
> Diship Srivastava
> JRF
> Department of Chemistry
> IIT(ISM) - Dhanbad
> India
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