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 <[email protected]> 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
>
>
>
> <nscf.out>_______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list [email protected]
> https://lists.quantum-espresso.org/mailman/listinfo/users
--
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: [email protected]
[email protected]
Phone: +39 081 676910
Skype contact: giocan74
Web page: https://sites.google.com/view/giovanni-cantele
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
