[QE-users] a query on weights of k-points

[Giovanni Cantele]

I think that the sum of the weights is correct because it takes into account the spin degeneration.
If I’m not wrong, what it is happening is that the code first normalises the weights to on and then multiplies them
by two in the case the run you are carrying out is not spin polarised.
If you see PW/src/setup.f90 you can find the line
  ELSE
     !
     ! ... LDA case: the two spin polarizations are identical
     !
     wk(1:nkstot)    = wk(1:nkstot) * degspin



So, did you ad the factor of 2 due to the spin degeneracy in your own script?

Giovanni

> On 22 Jul 2019, at 09:41, Михаил Петров <petrovichml at list.ru> wrote:
> 
> Dear users,
> 
> I am calculating a 1D system (stripe) and I have a problem calculating its DOS.
> There is exactly 2 times difference between DOS calculated with my own script and the one that I get from the dos.x.
> I have noticed that in my scf/nscf out files the weights of all the k-points involved add up not to 1 but to 2 and maybe that is where the trouble is. 
> Is that ok that weights add up not to one?
> I added nscf.out file just in case. 
> 
> Best regards, Mikhail 
> 
> 
> 
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-- 

Giovanni Cantele, PhD

CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy

e-mail: giovanni.cantele at spin.cnr.it
            gcantele at gmail.com
Phone: +39 081 676910
Skype contact: giocan74
Web page: https://sites.google.com/view/giovanni-cantele

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