[QE-users] Monolayer calculation

[Giovanni Cantele]

i) it would be better to sign your questions with name and affiliation
ii) since you give only information on the unit cell, an appropriate answer
is impossible. Indeed, the choice of the k-point grid is made such that the
sums over the BZ are converged within a required accuracy. This depends on
the system you're dealing with and also on the property you're interested
in (in that specific properties, such as magnetism or phonon frequencies,
might require tighter convergence)
iii) if the system is a monolayer, provided the ~8.5 A (or less if it is
distributed over different atomic layers, e.g. MoS2!) vacuum space is
enough, your grid would be in the form 2n x n x 1, considering that the
dimension of the unit cell along y is about twice that along x. The value
of n should be determined with convergence tests according to what
explained in ii)
iv) as far as "basic" questions (such as k-point grid choice) are
concerned, I think there are many tutorials (also on the QE web site) and
presentations, that might help you.

Giovanni

-- 

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 <giovanni.cantele at spin.cnr.it>
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: https://sites.google.com/view/giovanni-cantele/home


Il giorno mar 21 feb 2023 alle ore 01:21 imane BEZZAOUI <
imane.bezzaoui at ump.ac.ma> ha scritto:

> Dear QE
>
> how I choose K-points in scf  calculation of monolayer with
> CELL_PARAMETERS angstrom
>       6.7882251740       0.0000000000       0.0000000000
>       0.0000000000      11.7575511932       0.0000000000
>       0.0000000000       0.0000000000       8.5425634384
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